USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 100:sc= 0.713 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.412 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.428 K(o=-1.3,f=-3.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.96 K(o=-1.3,f=-5.6!) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.0978 (180deg=-1.48) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.353 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.51! K(o=-1.5!,f=0.15) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0186) USER MOD Single : A 25 SER OG : rot 180:sc= 0.00617 USER MOD Single : A 27 HIS : no HD1:sc= -2.08! K(o=-2.1!,f=-0.98) USER MOD Single : A 29 ASN : amide:sc= -0.069 K(o=-0.069,f=-1.7!) USER MOD Single : A 30 GLN : amide:sc= -0.0771 K(o=-0.077,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.901 4.547 -4.557 1.00 0.00 N ATOM 103 CA LYS A 11 3.551 4.997 -3.215 1.00 0.00 C ATOM 104 C LYS A 11 4.738 4.860 -2.268 1.00 0.00 C ATOM 105 O LYS A 11 5.507 3.901 -2.332 1.00 0.00 O ATOM 106 CB LYS A 11 2.363 4.195 -2.680 1.00 0.00 C ATOM 107 CG LYS A 11 1.013 4.792 -3.041 1.00 0.00 C ATOM 108 CD LYS A 11 0.742 4.696 -4.533 1.00 0.00 C ATOM 109 CE LYS A 11 1.257 5.920 -5.273 1.00 0.00 C ATOM 110 NZ LYS A 11 0.489 7.146 -4.919 1.00 0.00 N ATOM 0 HA LYS A 11 3.275 6.050 -3.273 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.417 3.178 -3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.442 4.125 -1.595 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.226 4.273 -2.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.981 5.837 -2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.218 3.801 -4.933 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.329 4.591 -4.703 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.310 6.071 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.192 5.749 -6.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.410 7.760 -5.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.462 6.878 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.982 7.657 -4.159 1.00 0.00 H new ATOM 124 N PRO A 12 4.893 5.841 -1.366 1.00 0.00 N ATOM 125 CA PRO A 12 5.984 5.851 -0.387 1.00 0.00 C ATOM 126 C PRO A 12 5.821 4.768 0.674 1.00 0.00 C ATOM 127 O PRO A 12 6.799 4.315 1.268 1.00 0.00 O ATOM 128 CB PRO A 12 5.879 7.241 0.247 1.00 0.00 C ATOM 129 CG PRO A 12 4.453 7.632 0.067 1.00 0.00 C ATOM 130 CD PRO A 12 4.015 7.016 -1.233 1.00 0.00 C ATOM 0 HA PRO A 12 6.950 5.651 -0.851 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.153 7.217 1.302 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.549 7.950 -0.240 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.842 7.272 0.895 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.346 8.716 0.040 1.00 0.00 H new ATOM 0 HD2 PRO A 12 2.963 6.731 -1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.139 7.707 -2.067 1.00 0.00 H new ATOM 138 N TYR A 13 4.579 4.357 0.907 1.00 0.00 N ATOM 139 CA TYR A 13 4.288 3.328 1.898 1.00 0.00 C ATOM 140 C TYR A 13 3.762 2.061 1.230 1.00 0.00 C ATOM 141 O TYR A 13 3.001 2.126 0.265 1.00 0.00 O ATOM 142 CB TYR A 13 3.267 3.843 2.914 1.00 0.00 C ATOM 143 CG TYR A 13 3.662 5.153 3.558 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.471 5.179 4.687 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.226 6.365 3.037 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.834 6.373 5.279 1.00 0.00 C ATOM 147 CE2 TYR A 13 3.585 7.564 3.621 1.00 0.00 C ATOM 148 CZ TYR A 13 4.389 7.563 4.742 1.00 0.00 C ATOM 149 OH TYR A 13 4.747 8.756 5.328 1.00 0.00 O ATOM 0 H TYR A 13 3.758 4.721 0.423 1.00 0.00 H new ATOM 0 HA TYR A 13 5.216 3.086 2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.304 3.967 2.418 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.130 3.092 3.692 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.822 4.249 5.109 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.595 6.370 2.160 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.463 6.375 6.157 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.238 8.497 3.202 1.00 0.00 H new ATOM 0 HH TYR A 13 4.351 9.499 4.826 1.00 0.00 H new ATOM 159 N SER A 14 4.173 0.910 1.752 1.00 0.00 N ATOM 160 CA SER A 14 3.747 -0.373 1.205 1.00 0.00 C ATOM 161 C SER A 14 3.565 -1.403 2.315 1.00 0.00 C ATOM 162 O SER A 14 4.299 -1.404 3.304 1.00 0.00 O ATOM 163 CB SER A 14 4.768 -0.881 0.185 1.00 0.00 C ATOM 164 OG SER A 14 4.903 0.026 -0.896 1.00 0.00 O ATOM 0 H SER A 14 4.801 0.839 2.553 1.00 0.00 H new ATOM 0 HA SER A 14 2.788 -0.227 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.734 -1.019 0.671 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.457 -1.856 -0.191 1.00 0.00 H new ATOM 0 HG SER A 14 5.562 -0.320 -1.533 1.00 0.00 H new ATOM 170 N CYS A 15 2.581 -2.279 2.145 1.00 0.00 N ATOM 171 CA CYS A 15 2.300 -3.315 3.132 1.00 0.00 C ATOM 172 C CYS A 15 3.068 -4.594 2.811 1.00 0.00 C ATOM 173 O CYS A 15 2.836 -5.228 1.783 1.00 0.00 O ATOM 174 CB CYS A 15 0.799 -3.608 3.181 1.00 0.00 C ATOM 175 SG CYS A 15 0.365 -5.112 4.113 1.00 0.00 S ATOM 0 H CYS A 15 1.964 -2.292 1.333 1.00 0.00 H new ATOM 0 HA CYS A 15 2.625 -2.951 4.107 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.288 -2.756 3.629 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.425 -3.704 2.162 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.037 -4.783 5.305 1.00 0.00 H new ATOM 180 N ASN A 16 3.984 -4.966 3.700 1.00 0.00 N ATOM 181 CA ASN A 16 4.787 -6.169 3.512 1.00 0.00 C ATOM 182 C ASN A 16 4.140 -7.368 4.198 1.00 0.00 C ATOM 183 O ASN A 16 4.818 -8.169 4.842 1.00 0.00 O ATOM 184 CB ASN A 16 6.200 -5.955 4.059 1.00 0.00 C ATOM 185 CG ASN A 16 6.195 -5.435 5.483 1.00 0.00 C ATOM 186 OD1 ASN A 16 6.407 -6.190 6.432 1.00 0.00 O ATOM 187 ND2 ASN A 16 5.952 -4.139 5.639 1.00 0.00 N ATOM 0 H ASN A 16 4.188 -4.452 4.557 1.00 0.00 H new ATOM 0 HA ASN A 16 4.846 -6.373 2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.748 -6.896 4.021 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.732 -5.250 3.419 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.936 -3.732 6.574 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.782 -3.550 4.824 1.00 0.00 H new ATOM 194 N VAL A 17 2.823 -7.485 4.056 1.00 0.00 N ATOM 195 CA VAL A 17 2.084 -8.587 4.661 1.00 0.00 C ATOM 196 C VAL A 17 1.145 -9.238 3.652 1.00 0.00 C ATOM 197 O VAL A 17 1.159 -10.456 3.470 1.00 0.00 O ATOM 198 CB VAL A 17 1.264 -8.113 5.876 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.490 -9.273 6.484 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.173 -7.467 6.911 1.00 0.00 C ATOM 0 H VAL A 17 2.246 -6.830 3.527 1.00 0.00 H new ATOM 0 HA VAL A 17 2.821 -9.318 4.992 1.00 0.00 H new ATOM 0 HB VAL A 17 0.545 -7.366 5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.083 -8.919 7.341 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.190 -9.687 5.739 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.187 -10.045 6.808 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.578 -7.138 7.763 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.916 -8.191 7.245 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.677 -6.609 6.467 1.00 0.00 H new ATOM 210 N CYS A 18 0.330 -8.419 2.996 1.00 0.00 N ATOM 211 CA CYS A 18 -0.617 -8.914 2.004 1.00 0.00 C ATOM 212 C CYS A 18 -0.280 -8.377 0.616 1.00 0.00 C ATOM 213 O CYS A 18 -0.293 -9.116 -0.367 1.00 0.00 O ATOM 214 CB CYS A 18 -2.043 -8.515 2.386 1.00 0.00 C ATOM 215 SG CYS A 18 -2.329 -6.716 2.417 1.00 0.00 S ATOM 0 H CYS A 18 0.306 -7.409 3.134 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.546 -10.001 1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.738 -8.970 1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.273 -8.926 3.369 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.347 -6.131 3.037 1.00 0.00 H new ATOM 220 N GLY A 19 0.020 -7.084 0.544 1.00 0.00 N ATOM 221 CA GLY A 19 0.355 -6.469 -0.727 1.00 0.00 C ATOM 222 C GLY A 19 -0.481 -5.238 -1.014 1.00 0.00 C ATOM 223 O GLY A 19 -1.387 -5.274 -1.847 1.00 0.00 O ATOM 0 H GLY A 19 0.037 -6.451 1.344 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.410 -6.196 -0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.213 -7.195 -1.527 1.00 0.00 H new ATOM 227 N LYS A 20 -0.179 -4.145 -0.322 1.00 0.00 N ATOM 228 CA LYS A 20 -0.910 -2.896 -0.506 1.00 0.00 C ATOM 229 C LYS A 20 0.046 -1.708 -0.547 1.00 0.00 C ATOM 230 O LYS A 20 1.244 -1.854 -0.305 1.00 0.00 O ATOM 231 CB LYS A 20 -1.929 -2.707 0.620 1.00 0.00 C ATOM 232 CG LYS A 20 -3.101 -1.820 0.237 1.00 0.00 C ATOM 233 CD LYS A 20 -4.326 -2.118 1.085 1.00 0.00 C ATOM 234 CE LYS A 20 -5.603 -1.650 0.403 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.608 -0.176 0.189 1.00 0.00 N ATOM 0 H LYS A 20 0.567 -4.098 0.372 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.437 -2.949 -1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.307 -3.683 0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.426 -2.276 1.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.821 -0.773 0.356 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.341 -1.968 -0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.386 -3.189 1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.228 -1.627 2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.709 -2.157 -0.556 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.463 -1.932 1.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.539 0.120 -0.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.413 0.306 1.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.875 0.077 -0.504 1.00 0.00 H new ATOM 249 N ALA A 21 -0.493 -0.532 -0.852 1.00 0.00 N ATOM 250 CA ALA A 21 0.312 0.682 -0.920 1.00 0.00 C ATOM 251 C ALA A 21 -0.505 1.905 -0.515 1.00 0.00 C ATOM 252 O ALA A 21 -1.673 2.033 -0.882 1.00 0.00 O ATOM 253 CB ALA A 21 0.877 0.863 -2.321 1.00 0.00 C ATOM 0 H ALA A 21 -1.483 -0.394 -1.056 1.00 0.00 H new ATOM 0 HA ALA A 21 1.139 0.580 -0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.476 1.773 -2.357 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.502 0.007 -2.575 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.058 0.939 -3.037 1.00 0.00 H new ATOM 259 N PHE A 22 0.118 2.801 0.244 1.00 0.00 N ATOM 260 CA PHE A 22 -0.552 4.013 0.701 1.00 0.00 C ATOM 261 C PHE A 22 0.288 5.248 0.390 1.00 0.00 C ATOM 262 O PHE A 22 1.481 5.146 0.103 1.00 0.00 O ATOM 263 CB PHE A 22 -0.827 3.934 2.204 1.00 0.00 C ATOM 264 CG PHE A 22 -1.617 2.722 2.606 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.999 1.489 2.739 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.977 2.815 2.851 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.724 0.372 3.109 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.707 1.701 3.221 1.00 0.00 C ATOM 269 CZ PHE A 22 -3.079 0.478 3.351 1.00 0.00 C ATOM 0 H PHE A 22 1.085 2.711 0.555 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.500 4.097 0.170 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.122 3.933 2.739 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.367 4.829 2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.061 1.400 2.551 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.473 3.769 2.752 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.231 -0.584 3.209 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.767 1.787 3.408 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.647 -0.394 3.641 1.00 0.00 H new ATOM 279 N VAL A 23 -0.344 6.416 0.448 1.00 0.00 N ATOM 280 CA VAL A 23 0.344 7.672 0.174 1.00 0.00 C ATOM 281 C VAL A 23 0.901 8.285 1.454 1.00 0.00 C ATOM 282 O VAL A 23 1.969 8.900 1.448 1.00 0.00 O ATOM 283 CB VAL A 23 -0.593 8.689 -0.504 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.144 9.989 -0.787 1.00 0.00 C ATOM 285 CG2 VAL A 23 -1.175 8.107 -1.783 1.00 0.00 C ATOM 0 H VAL A 23 -1.331 6.518 0.682 1.00 0.00 H new ATOM 0 HA VAL A 23 1.167 7.441 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.416 8.907 0.176 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.534 10.695 -1.266 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.507 10.413 0.149 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.989 9.792 -1.447 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.835 8.839 -2.249 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.366 7.858 -2.470 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.742 7.206 -1.548 1.00 0.00 H new ATOM 295 N LEU A 24 0.172 8.114 2.551 1.00 0.00 N ATOM 296 CA LEU A 24 0.593 8.649 3.841 1.00 0.00 C ATOM 297 C LEU A 24 0.975 7.525 4.798 1.00 0.00 C ATOM 298 O LEU A 24 0.692 6.355 4.543 1.00 0.00 O ATOM 299 CB LEU A 24 -0.524 9.498 4.452 1.00 0.00 C ATOM 300 CG LEU A 24 -1.069 10.624 3.572 1.00 0.00 C ATOM 301 CD1 LEU A 24 -2.220 11.334 4.268 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.036 11.610 3.222 1.00 0.00 C ATOM 0 H LEU A 24 -0.714 7.609 2.573 1.00 0.00 H new ATOM 0 HA LEU A 24 1.470 9.276 3.678 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.351 8.839 4.717 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.155 9.935 5.380 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.444 10.188 2.646 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.596 12.132 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.020 10.621 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.870 11.758 5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.370 12.404 2.596 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.442 12.041 4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.829 11.092 2.682 1.00 0.00 H new ATOM 314 N SER A 25 1.618 7.890 5.903 1.00 0.00 N ATOM 315 CA SER A 25 2.041 6.912 6.899 1.00 0.00 C ATOM 316 C SER A 25 0.862 6.469 7.760 1.00 0.00 C ATOM 317 O SER A 25 0.666 5.278 7.999 1.00 0.00 O ATOM 318 CB SER A 25 3.142 7.498 7.785 1.00 0.00 C ATOM 319 OG SER A 25 2.763 8.762 8.301 1.00 0.00 O ATOM 0 H SER A 25 1.857 8.855 6.131 1.00 0.00 H new ATOM 0 HA SER A 25 2.433 6.041 6.373 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.353 6.815 8.607 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.062 7.598 7.209 1.00 0.00 H new ATOM 0 HG SER A 25 3.483 9.114 8.865 1.00 0.00 H new ATOM 325 N ALA A 26 0.078 7.438 8.223 1.00 0.00 N ATOM 326 CA ALA A 26 -1.083 7.149 9.056 1.00 0.00 C ATOM 327 C ALA A 26 -1.991 6.119 8.393 1.00 0.00 C ATOM 328 O ALA A 26 -2.513 5.221 9.054 1.00 0.00 O ATOM 329 CB ALA A 26 -1.855 8.428 9.346 1.00 0.00 C ATOM 0 H ALA A 26 0.226 8.430 8.035 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.729 6.730 9.998 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.719 8.198 9.969 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.208 9.133 9.869 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.191 8.871 8.408 1.00 0.00 H new ATOM 335 N HIS A 27 -2.177 6.256 7.084 1.00 0.00 N ATOM 336 CA HIS A 27 -3.024 5.337 6.332 1.00 0.00 C ATOM 337 C HIS A 27 -2.477 3.914 6.402 1.00 0.00 C ATOM 338 O HIS A 27 -3.193 2.979 6.762 1.00 0.00 O ATOM 339 CB HIS A 27 -3.129 5.784 4.874 1.00 0.00 C ATOM 340 CG HIS A 27 -3.888 7.063 4.693 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.741 7.875 3.588 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.805 7.667 5.484 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.534 8.925 3.708 1.00 0.00 C ATOM 344 NE2 HIS A 27 -5.191 8.823 4.849 1.00 0.00 N ATOM 0 H HIS A 27 -1.753 6.994 6.522 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.018 5.348 6.780 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.125 5.906 4.467 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.614 4.998 4.296 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.166 7.308 6.436 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.629 9.730 2.994 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.874 9.493 5.202 1.00 0.00 H new ATOM 352 N LEU A 28 -1.204 3.758 6.055 1.00 0.00 N ATOM 353 CA LEU A 28 -0.560 2.448 6.078 1.00 0.00 C ATOM 354 C LEU A 28 -0.680 1.806 7.456 1.00 0.00 C ATOM 355 O LEU A 28 -0.961 0.614 7.574 1.00 0.00 O ATOM 356 CB LEU A 28 0.914 2.576 5.689 1.00 0.00 C ATOM 357 CG LEU A 28 1.796 1.366 5.997 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.381 0.173 5.150 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.262 1.703 5.766 1.00 0.00 C ATOM 0 H LEU A 28 -0.597 4.521 5.755 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.066 1.809 5.355 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.971 2.779 4.620 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.330 3.444 6.201 1.00 0.00 H new ATOM 0 HG LEU A 28 1.665 1.102 7.047 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.020 -0.679 5.383 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.343 -0.082 5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.482 0.424 4.094 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.876 0.830 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.409 1.993 4.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.553 2.528 6.417 1.00 0.00 H new ATOM 371 N ASN A 29 -0.468 2.606 8.496 1.00 0.00 N ATOM 372 CA ASN A 29 -0.554 2.116 9.867 1.00 0.00 C ATOM 373 C ASN A 29 -1.943 1.555 10.158 1.00 0.00 C ATOM 374 O ASN A 29 -2.081 0.419 10.612 1.00 0.00 O ATOM 375 CB ASN A 29 -0.229 3.239 10.854 1.00 0.00 C ATOM 376 CG ASN A 29 1.260 3.515 10.945 1.00 0.00 C ATOM 377 OD1 ASN A 29 2.082 2.651 10.641 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.612 4.725 11.365 1.00 0.00 N ATOM 0 H ASN A 29 -0.236 3.596 8.416 1.00 0.00 H new ATOM 0 HA ASN A 29 0.175 1.314 9.986 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.746 4.148 10.549 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -0.608 2.973 11.841 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.599 4.970 11.446 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.895 5.410 11.606 1.00 0.00 H new ATOM 385 N GLN A 30 -2.967 2.359 9.893 1.00 0.00 N ATOM 386 CA GLN A 30 -4.345 1.943 10.127 1.00 0.00 C ATOM 387 C GLN A 30 -4.632 0.606 9.450 1.00 0.00 C ATOM 388 O GLN A 30 -5.429 -0.193 9.943 1.00 0.00 O ATOM 389 CB GLN A 30 -5.316 3.007 9.612 1.00 0.00 C ATOM 390 CG GLN A 30 -5.340 4.269 10.459 1.00 0.00 C ATOM 391 CD GLN A 30 -6.317 4.178 11.615 1.00 0.00 C ATOM 392 OE1 GLN A 30 -7.389 3.586 11.491 1.00 0.00 O ATOM 393 NE2 GLN A 30 -5.950 4.766 12.748 1.00 0.00 N ATOM 0 H GLN A 30 -2.869 3.302 9.516 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.484 1.824 11.201 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.045 3.271 8.590 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.320 2.584 9.576 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.340 4.460 10.848 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.605 5.119 9.830 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.052 5.246 12.806 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.566 4.738 13.560 1.00 0.00 H new ATOM 402 N HIS A 31 -3.978 0.369 8.317 1.00 0.00 N ATOM 403 CA HIS A 31 -4.162 -0.871 7.573 1.00 0.00 C ATOM 404 C HIS A 31 -3.569 -2.054 8.332 1.00 0.00 C ATOM 405 O HIS A 31 -4.222 -3.084 8.506 1.00 0.00 O ATOM 406 CB HIS A 31 -3.518 -0.762 6.191 1.00 0.00 C ATOM 407 CG HIS A 31 -3.436 -2.068 5.463 1.00 0.00 C ATOM 408 ND1 HIS A 31 -4.547 -2.743 5.001 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.368 -2.824 5.116 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.165 -3.857 4.403 1.00 0.00 C ATOM 411 NE2 HIS A 31 -2.847 -3.930 4.459 1.00 0.00 N ATOM 0 H HIS A 31 -3.316 1.020 7.895 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.232 -1.038 7.454 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.088 -0.055 5.588 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.514 -0.352 6.299 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -5.512 -2.431 5.105 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.331 -2.599 5.319 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.819 -4.585 3.946 1.00 0.00 H new ATOM 419 N LEU A 32 -2.328 -1.900 8.780 1.00 0.00 N ATOM 420 CA LEU A 32 -1.646 -2.956 9.520 1.00 0.00 C ATOM 421 C LEU A 32 -2.588 -3.615 10.522 1.00 0.00 C ATOM 422 O LEU A 32 -2.421 -4.784 10.871 1.00 0.00 O ATOM 423 CB LEU A 32 -0.425 -2.390 10.247 1.00 0.00 C ATOM 424 CG LEU A 32 0.677 -1.812 9.359 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.687 -1.042 10.194 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.365 -2.920 8.575 1.00 0.00 C ATOM 0 H LEU A 32 -1.774 -1.055 8.644 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.318 -3.712 8.806 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.763 -1.609 10.928 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.007 -3.181 10.859 1.00 0.00 H new ATOM 0 HG LEU A 32 0.221 -1.121 8.650 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.464 -0.638 9.544 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.184 -0.224 10.710 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.138 -1.711 10.927 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.147 -2.491 7.948 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.808 -3.635 9.268 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.634 -3.429 7.946 1.00 0.00 H new ATOM 438 N ARG A 33 -3.580 -2.858 10.980 1.00 0.00 N ATOM 439 CA ARG A 33 -4.550 -3.369 11.942 1.00 0.00 C ATOM 440 C ARG A 33 -5.130 -4.700 11.473 1.00 0.00 C ATOM 441 O ARG A 33 -5.165 -5.673 12.227 1.00 0.00 O ATOM 442 CB ARG A 33 -5.676 -2.354 12.150 1.00 0.00 C ATOM 443 CG ARG A 33 -5.307 -1.219 13.090 1.00 0.00 C ATOM 444 CD ARG A 33 -6.544 -0.525 13.638 1.00 0.00 C ATOM 445 NE ARG A 33 -6.263 0.200 14.874 1.00 0.00 N ATOM 446 CZ ARG A 33 -5.531 1.307 14.926 1.00 0.00 C ATOM 447 NH1 ARG A 33 -5.009 1.814 13.818 1.00 0.00 N ATOM 448 NH2 ARG A 33 -5.319 1.910 16.090 1.00 0.00 N ATOM 0 H ARG A 33 -3.733 -1.889 10.701 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.036 -3.530 12.889 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.960 -1.937 11.184 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.551 -2.871 12.544 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.711 -1.608 13.916 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.686 -0.495 12.562 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.931 0.168 12.891 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.323 -1.265 13.821 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.650 -0.164 15.745 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.169 1.354 12.922 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.447 2.664 13.862 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.718 1.523 16.945 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.757 2.760 16.129 1.00 0.00 H new ATOM 462 N VAL A 34 -5.585 -4.735 10.225 1.00 0.00 N ATOM 463 CA VAL A 34 -6.163 -5.947 9.656 1.00 0.00 C ATOM 464 C VAL A 34 -5.236 -7.142 9.850 1.00 0.00 C ATOM 465 O VAL A 34 -5.661 -8.293 9.751 1.00 0.00 O ATOM 466 CB VAL A 34 -6.454 -5.777 8.153 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.342 -4.565 7.915 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.156 -5.660 7.368 1.00 0.00 C ATOM 0 H VAL A 34 -5.565 -3.938 9.588 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.100 -6.128 10.183 1.00 0.00 H new ATOM 0 HB VAL A 34 -6.985 -6.662 7.801 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.537 -4.461 6.848 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.285 -4.695 8.445 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.841 -3.669 8.281 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.381 -5.541 6.308 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.595 -4.794 7.720 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.561 -6.561 7.513 1.00 0.00 H new ATOM 478 N HIS A 35 -3.967 -6.861 10.129 1.00 0.00 N ATOM 479 CA HIS A 35 -2.979 -7.913 10.339 1.00 0.00 C ATOM 480 C HIS A 35 -2.685 -8.093 11.825 1.00 0.00 C ATOM 481 O HIS A 35 -2.845 -9.184 12.374 1.00 0.00 O ATOM 482 CB HIS A 35 -1.688 -7.587 9.587 1.00 0.00 C ATOM 483 CG HIS A 35 -1.900 -7.292 8.134 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.686 -8.072 7.314 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.423 -6.292 7.356 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.683 -7.567 6.093 1.00 0.00 C ATOM 487 NE2 HIS A 35 -1.924 -6.486 6.092 1.00 0.00 N ATOM 0 H HIS A 35 -3.599 -5.914 10.215 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.390 -8.846 9.952 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.210 -6.728 10.058 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.000 -8.427 9.682 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.770 -5.491 7.671 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.211 -7.969 5.241 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.740 -5.892 5.284 1.00 0.00 H new