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 106:sc= 0.239 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.774 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.0825 K(o=-2.8,f=-7.3!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -3.72! C(o=-2.8!,f=-4.5!) USER MOD Single : A 11 LYS NZ :NH3+ -126:sc= -0.74 (180deg=-1.32) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0822 USER MOD Single : A 14 SER OG : rot 180:sc= -0.0238 USER MOD Single : A 16 ASN : amide:sc= -0.984 K(o=-0.98,f=-0.23!) USER MOD Single : A 20 LYS NZ :NH3+ 160:sc= -0.0394 (180deg=-0.294) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.5! K(o=-1.5!,f=-0.62) USER MOD Single : A 29 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.4!) USER MOD Single : A 30 GLN : amide:sc= -0.682 K(o=-0.68,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 3.980 4.802 -4.471 1.00 0.00 N ATOM 103 CA LYS A 11 3.778 5.300 -3.116 1.00 0.00 C ATOM 104 C LYS A 11 4.945 4.910 -2.214 1.00 0.00 C ATOM 105 O LYS A 11 5.520 3.828 -2.335 1.00 0.00 O ATOM 106 CB LYS A 11 2.470 4.755 -2.539 1.00 0.00 C ATOM 107 CG LYS A 11 1.266 5.637 -2.822 1.00 0.00 C ATOM 108 CD LYS A 11 0.902 5.627 -4.297 1.00 0.00 C ATOM 109 CE LYS A 11 -0.086 4.516 -4.619 1.00 0.00 C ATOM 110 NZ LYS A 11 0.601 3.218 -4.866 1.00 0.00 N ATOM 0 HA LYS A 11 3.723 6.388 -3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.287 3.762 -2.950 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.579 4.638 -1.461 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.415 5.293 -2.234 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.479 6.658 -2.506 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.472 6.590 -4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.804 5.498 -4.895 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.788 4.404 -3.793 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.669 4.792 -5.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.306 2.839 -5.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.631 3.365 -4.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.347 2.543 -4.117 1.00 0.00 H new ATOM 124 N PRO A 12 5.304 5.810 -1.286 1.00 0.00 N ATOM 125 CA PRO A 12 6.404 5.580 -0.345 1.00 0.00 C ATOM 126 C PRO A 12 6.071 4.506 0.685 1.00 0.00 C ATOM 127 O PRO A 12 6.955 3.791 1.158 1.00 0.00 O ATOM 128 CB PRO A 12 6.576 6.940 0.338 1.00 0.00 C ATOM 129 CG PRO A 12 5.243 7.595 0.219 1.00 0.00 C ATOM 130 CD PRO A 12 4.663 7.120 -1.085 1.00 0.00 C ATOM 0 HA PRO A 12 7.303 5.223 -0.848 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.869 6.825 1.382 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.352 7.531 -0.147 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.599 7.323 1.055 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.339 8.681 0.231 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.578 7.033 -1.034 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.890 7.808 -1.900 1.00 0.00 H new ATOM 138 N TYR A 13 4.792 4.397 1.027 1.00 0.00 N ATOM 139 CA TYR A 13 4.344 3.411 2.003 1.00 0.00 C ATOM 140 C TYR A 13 3.744 2.192 1.309 1.00 0.00 C ATOM 141 O TYR A 13 3.001 2.320 0.336 1.00 0.00 O ATOM 142 CB TYR A 13 3.313 4.030 2.949 1.00 0.00 C ATOM 143 CG TYR A 13 3.798 5.290 3.631 1.00 0.00 C ATOM 144 CD1 TYR A 13 4.483 5.230 4.838 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.570 6.540 3.069 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.927 6.378 5.466 1.00 0.00 C ATOM 147 CE2 TYR A 13 4.012 7.693 3.688 1.00 0.00 C ATOM 148 CZ TYR A 13 4.689 7.607 4.886 1.00 0.00 C ATOM 149 OH TYR A 13 5.130 8.753 5.507 1.00 0.00 O ATOM 0 H TYR A 13 4.048 4.979 0.643 1.00 0.00 H new ATOM 0 HA TYR A 13 5.211 3.089 2.580 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.407 4.256 2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.043 3.297 3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.672 4.269 5.294 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.038 6.611 2.132 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.457 6.314 6.405 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.828 8.657 3.236 1.00 0.00 H new ATOM 0 HH TYR A 13 4.883 9.533 4.968 1.00 0.00 H new ATOM 159 N SER A 14 4.074 1.008 1.817 1.00 0.00 N ATOM 160 CA SER A 14 3.572 -0.236 1.245 1.00 0.00 C ATOM 161 C SER A 14 3.362 -1.287 2.330 1.00 0.00 C ATOM 162 O SER A 14 4.131 -1.368 3.289 1.00 0.00 O ATOM 163 CB SER A 14 4.543 -0.764 0.188 1.00 0.00 C ATOM 164 OG SER A 14 4.886 0.249 -0.742 1.00 0.00 O ATOM 0 H SER A 14 4.687 0.885 2.623 1.00 0.00 H new ATOM 0 HA SER A 14 2.611 -0.029 0.774 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.445 -1.137 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.091 -1.606 -0.337 1.00 0.00 H new ATOM 0 HG SER A 14 5.509 -0.114 -1.406 1.00 0.00 H new ATOM 170 N CYS A 15 2.316 -2.090 2.172 1.00 0.00 N ATOM 171 CA CYS A 15 2.002 -3.137 3.138 1.00 0.00 C ATOM 172 C CYS A 15 2.760 -4.421 2.813 1.00 0.00 C ATOM 173 O CYS A 15 2.352 -5.192 1.945 1.00 0.00 O ATOM 174 CB CYS A 15 0.497 -3.411 3.154 1.00 0.00 C ATOM 175 SG CYS A 15 0.025 -4.920 4.059 1.00 0.00 S ATOM 0 H CYS A 15 1.671 -2.036 1.384 1.00 0.00 H new ATOM 0 HA CYS A 15 2.312 -2.792 4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.012 -2.558 3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.142 -3.491 2.126 1.00 0.00 H new ATOM 0 HG CYS A 15 -0.522 -4.593 5.192 1.00 0.00 H new ATOM 180 N ASN A 16 3.865 -4.644 3.517 1.00 0.00 N ATOM 181 CA ASN A 16 4.680 -5.834 3.304 1.00 0.00 C ATOM 182 C ASN A 16 4.108 -7.028 4.061 1.00 0.00 C ATOM 183 O ASN A 16 4.843 -7.788 4.692 1.00 0.00 O ATOM 184 CB ASN A 16 6.121 -5.577 3.749 1.00 0.00 C ATOM 185 CG ASN A 16 6.228 -5.320 5.240 1.00 0.00 C ATOM 186 OD1 ASN A 16 6.263 -6.255 6.041 1.00 0.00 O ATOM 187 ND2 ASN A 16 6.282 -4.049 5.619 1.00 0.00 N ATOM 0 H ASN A 16 4.216 -4.016 4.240 1.00 0.00 H new ATOM 0 HA ASN A 16 4.671 -6.064 2.239 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.738 -6.436 3.486 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.519 -4.720 3.206 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.356 -3.815 6.609 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.250 -3.307 4.920 1.00 0.00 H new ATOM 194 N VAL A 17 2.790 -7.189 3.992 1.00 0.00 N ATOM 195 CA VAL A 17 2.118 -8.292 4.668 1.00 0.00 C ATOM 196 C VAL A 17 1.200 -9.046 3.713 1.00 0.00 C ATOM 197 O VAL A 17 1.303 -10.264 3.566 1.00 0.00 O ATOM 198 CB VAL A 17 1.293 -7.794 5.870 1.00 0.00 C ATOM 199 CG1 VAL A 17 0.577 -8.954 6.544 1.00 0.00 C ATOM 200 CG2 VAL A 17 2.184 -7.060 6.860 1.00 0.00 C ATOM 0 H VAL A 17 2.167 -6.569 3.475 1.00 0.00 H new ATOM 0 HA VAL A 17 2.897 -8.966 5.025 1.00 0.00 H new ATOM 0 HB VAL A 17 0.540 -7.095 5.506 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.000 -8.583 7.391 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.093 -9.432 5.830 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.311 -9.680 6.895 1.00 0.00 H new ATOM 0 HG21 VAL A 17 1.585 -6.715 7.703 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.961 -7.734 7.219 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.646 -6.204 6.369 1.00 0.00 H new ATOM 210 N CYS A 18 0.302 -8.313 3.063 1.00 0.00 N ATOM 211 CA CYS A 18 -0.636 -8.911 2.120 1.00 0.00 C ATOM 212 C CYS A 18 -0.374 -8.412 0.702 1.00 0.00 C ATOM 213 O CYS A 18 -0.345 -9.194 -0.248 1.00 0.00 O ATOM 214 CB CYS A 18 -2.075 -8.590 2.527 1.00 0.00 C ATOM 215 SG CYS A 18 -2.508 -6.825 2.400 1.00 0.00 S ATOM 0 H CYS A 18 0.204 -7.304 3.172 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.492 -9.991 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.756 -9.166 1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.233 -8.919 3.554 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.601 -6.112 2.998 1.00 0.00 H new ATOM 220 N GLY A 19 -0.182 -7.103 0.567 1.00 0.00 N ATOM 221 CA GLY A 19 0.076 -6.522 -0.738 1.00 0.00 C ATOM 222 C GLY A 19 -0.757 -5.281 -0.994 1.00 0.00 C ATOM 223 O GLY A 19 -1.675 -5.298 -1.815 1.00 0.00 O ATOM 0 H GLY A 19 -0.201 -6.435 1.338 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.133 -6.269 -0.817 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.134 -7.262 -1.510 1.00 0.00 H new ATOM 227 N LYS A 20 -0.437 -4.201 -0.290 1.00 0.00 N ATOM 228 CA LYS A 20 -1.162 -2.945 -0.444 1.00 0.00 C ATOM 229 C LYS A 20 -0.197 -1.765 -0.513 1.00 0.00 C ATOM 230 O LYS A 20 1.012 -1.930 -0.358 1.00 0.00 O ATOM 231 CB LYS A 20 -2.140 -2.750 0.717 1.00 0.00 C ATOM 232 CG LYS A 20 -3.282 -1.801 0.397 1.00 0.00 C ATOM 233 CD LYS A 20 -4.518 -2.120 1.221 1.00 0.00 C ATOM 234 CE LYS A 20 -5.780 -1.585 0.562 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.113 -2.329 -0.684 1.00 0.00 N ATOM 0 H LYS A 20 0.320 -4.170 0.393 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.722 -2.990 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.552 -3.718 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.594 -2.370 1.581 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.969 -0.775 0.591 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.524 -1.866 -0.664 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.603 -3.199 1.349 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.415 -1.688 2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.613 -1.656 1.261 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.648 -0.528 0.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.116 -2.184 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.522 -1.980 -1.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.934 -3.343 -0.541 1.00 0.00 H new ATOM 249 N ALA A 21 -0.741 -0.575 -0.746 1.00 0.00 N ATOM 250 CA ALA A 21 0.072 0.633 -0.831 1.00 0.00 C ATOM 251 C ALA A 21 -0.660 1.830 -0.234 1.00 0.00 C ATOM 252 O ALA A 21 -1.887 1.835 -0.135 1.00 0.00 O ATOM 253 CB ALA A 21 0.451 0.912 -2.278 1.00 0.00 C ATOM 0 H ALA A 21 -1.741 -0.421 -0.879 1.00 0.00 H new ATOM 0 HA ALA A 21 0.982 0.471 -0.253 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.058 1.816 -2.327 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.020 0.071 -2.674 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.453 1.049 -2.871 1.00 0.00 H new ATOM 259 N PHE A 22 0.102 2.843 0.166 1.00 0.00 N ATOM 260 CA PHE A 22 -0.474 4.046 0.756 1.00 0.00 C ATOM 261 C PHE A 22 0.428 5.253 0.519 1.00 0.00 C ATOM 262 O PHE A 22 1.652 5.129 0.478 1.00 0.00 O ATOM 263 CB PHE A 22 -0.695 3.847 2.257 1.00 0.00 C ATOM 264 CG PHE A 22 -1.375 2.551 2.596 1.00 0.00 C ATOM 265 CD1 PHE A 22 -0.673 1.357 2.564 1.00 0.00 C ATOM 266 CD2 PHE A 22 -2.715 2.527 2.947 1.00 0.00 C ATOM 267 CE1 PHE A 22 -1.296 0.163 2.875 1.00 0.00 C ATOM 268 CE2 PHE A 22 -3.343 1.336 3.260 1.00 0.00 C ATOM 269 CZ PHE A 22 -2.632 0.153 3.225 1.00 0.00 C ATOM 0 H PHE A 22 1.119 2.855 0.092 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.434 4.233 0.276 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.268 3.887 2.766 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.293 4.673 2.641 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.372 1.359 2.293 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.276 3.450 2.976 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.738 -0.761 2.844 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.388 1.331 3.532 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.120 -0.779 3.471 1.00 0.00 H new ATOM 279 N VAL A 23 -0.186 6.422 0.364 1.00 0.00 N ATOM 280 CA VAL A 23 0.560 7.653 0.132 1.00 0.00 C ATOM 281 C VAL A 23 1.167 8.181 1.427 1.00 0.00 C ATOM 282 O VAL A 23 2.311 8.635 1.450 1.00 0.00 O ATOM 283 CB VAL A 23 -0.335 8.744 -0.485 1.00 0.00 C ATOM 284 CG1 VAL A 23 0.459 10.022 -0.710 1.00 0.00 C ATOM 285 CG2 VAL A 23 -0.951 8.254 -1.787 1.00 0.00 C ATOM 0 H VAL A 23 -1.198 6.542 0.395 1.00 0.00 H new ATOM 0 HA VAL A 23 1.360 7.411 -0.568 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.143 8.964 0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.190 10.781 -1.146 1.00 0.00 H new ATOM 0 HG12 VAL A 23 0.848 10.381 0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.289 9.820 -1.388 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -1.580 9.037 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.159 8.005 -2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.556 7.368 -1.593 1.00 0.00 H new ATOM 295 N LEU A 24 0.392 8.118 2.505 1.00 0.00 N ATOM 296 CA LEU A 24 0.853 8.589 3.806 1.00 0.00 C ATOM 297 C LEU A 24 1.145 7.417 4.737 1.00 0.00 C ATOM 298 O LEU A 24 0.897 6.261 4.394 1.00 0.00 O ATOM 299 CB LEU A 24 -0.195 9.508 4.438 1.00 0.00 C ATOM 300 CG LEU A 24 -0.715 10.641 3.552 1.00 0.00 C ATOM 301 CD1 LEU A 24 -1.840 11.389 4.250 1.00 0.00 C ATOM 302 CD2 LEU A 24 0.415 11.592 3.186 1.00 0.00 C ATOM 0 H LEU A 24 -0.558 7.746 2.503 1.00 0.00 H new ATOM 0 HA LEU A 24 1.776 9.149 3.656 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.043 8.899 4.749 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.231 9.946 5.341 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.110 10.208 2.633 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.198 12.192 3.605 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.658 10.701 4.461 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.471 11.811 5.185 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.027 12.392 2.555 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.840 12.019 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.189 11.047 2.646 1.00 0.00 H new ATOM 314 N SER A 25 1.673 7.723 5.918 1.00 0.00 N ATOM 315 CA SER A 25 2.001 6.695 6.899 1.00 0.00 C ATOM 316 C SER A 25 0.768 6.300 7.705 1.00 0.00 C ATOM 317 O SER A 25 0.495 5.117 7.903 1.00 0.00 O ATOM 318 CB SER A 25 3.103 7.189 7.839 1.00 0.00 C ATOM 319 OG SER A 25 3.579 6.140 8.663 1.00 0.00 O ATOM 0 H SER A 25 1.883 8.675 6.219 1.00 0.00 H new ATOM 0 HA SER A 25 2.359 5.817 6.362 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.927 7.599 7.255 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.719 7.998 8.460 1.00 0.00 H new ATOM 0 HG SER A 25 4.283 6.481 9.253 1.00 0.00 H new ATOM 325 N ALA A 26 0.027 7.301 8.169 1.00 0.00 N ATOM 326 CA ALA A 26 -1.179 7.060 8.952 1.00 0.00 C ATOM 327 C ALA A 26 -2.106 6.078 8.245 1.00 0.00 C ATOM 328 O ALA A 26 -2.707 5.210 8.878 1.00 0.00 O ATOM 329 CB ALA A 26 -1.903 8.371 9.223 1.00 0.00 C ATOM 0 H ALA A 26 0.241 8.287 8.016 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.882 6.618 9.903 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.802 8.176 9.808 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -1.247 9.041 9.778 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.180 8.836 8.277 1.00 0.00 H new ATOM 335 N HIS A 27 -2.218 6.221 6.928 1.00 0.00 N ATOM 336 CA HIS A 27 -3.073 5.345 6.134 1.00 0.00 C ATOM 337 C HIS A 27 -2.593 3.899 6.214 1.00 0.00 C ATOM 338 O HIS A 27 -3.394 2.976 6.373 1.00 0.00 O ATOM 339 CB HIS A 27 -3.098 5.806 4.676 1.00 0.00 C ATOM 340 CG HIS A 27 -3.741 7.144 4.482 1.00 0.00 C ATOM 341 ND1 HIS A 27 -3.512 7.937 3.377 1.00 0.00 N ATOM 342 CD2 HIS A 27 -4.613 7.829 5.260 1.00 0.00 C ATOM 343 CE1 HIS A 27 -4.213 9.051 3.484 1.00 0.00 C ATOM 344 NE2 HIS A 27 -4.890 9.010 4.617 1.00 0.00 N ATOM 0 H HIS A 27 -1.728 6.934 6.388 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.083 5.397 6.541 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.076 5.845 4.298 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.631 5.066 4.079 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.015 7.506 6.209 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.230 9.858 2.767 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.517 9.738 4.959 1.00 0.00 H new ATOM 352 N LEU A 28 -1.283 3.708 6.103 1.00 0.00 N ATOM 353 CA LEU A 28 -0.697 2.374 6.163 1.00 0.00 C ATOM 354 C LEU A 28 -0.944 1.730 7.523 1.00 0.00 C ATOM 355 O LEU A 28 -1.361 0.576 7.609 1.00 0.00 O ATOM 356 CB LEU A 28 0.806 2.443 5.883 1.00 0.00 C ATOM 357 CG LEU A 28 1.594 1.156 6.128 1.00 0.00 C ATOM 358 CD1 LEU A 28 1.169 0.075 5.146 1.00 0.00 C ATOM 359 CD2 LEU A 28 3.089 1.417 6.023 1.00 0.00 C ATOM 0 H LEU A 28 -0.607 4.460 5.971 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.175 1.760 5.400 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.948 2.740 4.844 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.235 3.231 6.502 1.00 0.00 H new ATOM 0 HG LEU A 28 1.377 0.807 7.138 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.740 -0.834 5.335 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.106 -0.132 5.270 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.355 0.415 4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.634 0.490 6.200 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.324 1.791 5.026 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.382 2.158 6.767 1.00 0.00 H new ATOM 371 N ASN A 29 -0.684 2.487 8.585 1.00 0.00 N ATOM 372 CA ASN A 29 -0.880 1.991 9.943 1.00 0.00 C ATOM 373 C ASN A 29 -2.293 1.445 10.124 1.00 0.00 C ATOM 374 O ASN A 29 -2.479 0.317 10.579 1.00 0.00 O ATOM 375 CB ASN A 29 -0.617 3.105 10.958 1.00 0.00 C ATOM 376 CG ASN A 29 0.835 3.162 11.391 1.00 0.00 C ATOM 377 OD1 ASN A 29 1.504 2.133 11.496 1.00 0.00 O ATOM 378 ND2 ASN A 29 1.329 4.368 11.645 1.00 0.00 N ATOM 0 H ASN A 29 -0.338 3.445 8.531 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.172 1.180 10.113 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.901 4.063 10.523 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.248 2.952 11.833 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.300 4.470 11.941 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.738 5.193 11.545 1.00 0.00 H new ATOM 385 N GLN A 30 -3.285 2.254 9.765 1.00 0.00 N ATOM 386 CA GLN A 30 -4.681 1.852 9.888 1.00 0.00 C ATOM 387 C GLN A 30 -4.908 0.477 9.268 1.00 0.00 C ATOM 388 O GLN A 30 -5.668 -0.335 9.797 1.00 0.00 O ATOM 389 CB GLN A 30 -5.592 2.883 9.219 1.00 0.00 C ATOM 390 CG GLN A 30 -5.741 4.170 10.015 1.00 0.00 C ATOM 391 CD GLN A 30 -6.527 3.975 11.297 1.00 0.00 C ATOM 392 OE1 GLN A 30 -6.058 3.328 12.233 1.00 0.00 O ATOM 393 NE2 GLN A 30 -7.729 4.537 11.345 1.00 0.00 N ATOM 0 H GLN A 30 -3.148 3.191 9.387 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.925 1.797 10.949 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.195 3.120 8.232 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.577 2.442 9.069 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.752 4.561 10.255 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.238 4.919 9.398 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.078 5.065 10.545 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.304 4.441 12.182 1.00 0.00 H new ATOM 402 N HIS A 31 -4.245 0.223 8.144 1.00 0.00 N ATOM 403 CA HIS A 31 -4.375 -1.054 7.452 1.00 0.00 C ATOM 404 C HIS A 31 -3.645 -2.159 8.209 1.00 0.00 C ATOM 405 O HIS A 31 -4.247 -3.157 8.606 1.00 0.00 O ATOM 406 CB HIS A 31 -3.826 -0.945 6.029 1.00 0.00 C ATOM 407 CG HIS A 31 -3.911 -2.225 5.255 1.00 0.00 C ATOM 408 ND1 HIS A 31 -5.104 -2.762 4.819 1.00 0.00 N ATOM 409 CD2 HIS A 31 -2.943 -3.073 4.838 1.00 0.00 C ATOM 410 CE1 HIS A 31 -4.865 -3.887 4.168 1.00 0.00 C ATOM 411 NE2 HIS A 31 -3.561 -4.098 4.165 1.00 0.00 N ATOM 0 H HIS A 31 -3.613 0.884 7.693 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.434 -1.308 7.406 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -4.375 -0.170 5.495 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.785 -0.625 6.073 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.881 -2.964 5.004 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.609 -4.525 3.715 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.090 -4.893 3.733 1.00 0.00 H new ATOM 419 N LEU A 32 -2.344 -1.974 8.406 1.00 0.00 N ATOM 420 CA LEU A 32 -1.530 -2.956 9.115 1.00 0.00 C ATOM 421 C LEU A 32 -2.310 -3.579 10.268 1.00 0.00 C ATOM 422 O LEU A 32 -2.076 -4.728 10.640 1.00 0.00 O ATOM 423 CB LEU A 32 -0.252 -2.302 9.643 1.00 0.00 C ATOM 424 CG LEU A 32 0.728 -1.795 8.585 1.00 0.00 C ATOM 425 CD1 LEU A 32 1.816 -0.948 9.228 1.00 0.00 C ATOM 426 CD2 LEU A 32 1.339 -2.960 7.821 1.00 0.00 C ATOM 0 H LEU A 32 -1.830 -1.153 8.085 1.00 0.00 H new ATOM 0 HA LEU A 32 -1.263 -3.746 8.413 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.533 -1.464 10.281 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.267 -3.023 10.275 1.00 0.00 H new ATOM 0 HG LEU A 32 0.180 -1.172 7.879 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.504 -0.596 8.460 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.363 -0.093 9.729 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.361 -1.548 9.956 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.034 -2.580 7.072 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.873 -3.610 8.514 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.549 -3.526 7.328 1.00 0.00 H new ATOM 438 N ARG A 33 -3.240 -2.812 10.829 1.00 0.00 N ATOM 439 CA ARG A 33 -4.056 -3.289 11.939 1.00 0.00 C ATOM 440 C ARG A 33 -4.654 -4.657 11.626 1.00 0.00 C ATOM 441 O ARG A 33 -4.498 -5.606 12.395 1.00 0.00 O ATOM 442 CB ARG A 33 -5.173 -2.290 12.245 1.00 0.00 C ATOM 443 CG ARG A 33 -4.677 -0.990 12.857 1.00 0.00 C ATOM 444 CD ARG A 33 -5.830 -0.135 13.359 1.00 0.00 C ATOM 445 NE ARG A 33 -6.362 -0.624 14.628 1.00 0.00 N ATOM 446 CZ ARG A 33 -7.013 0.142 15.497 1.00 0.00 C ATOM 447 NH1 ARG A 33 -7.211 1.427 15.233 1.00 0.00 N ATOM 448 NH2 ARG A 33 -7.467 -0.376 16.631 1.00 0.00 N ATOM 0 H ARG A 33 -3.447 -1.858 10.533 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.413 -3.384 12.814 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.711 -2.066 11.324 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.887 -2.753 12.926 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.000 -1.210 13.682 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.105 -0.432 12.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.492 0.894 13.480 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.625 -0.124 12.613 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.226 -1.608 14.860 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.863 1.828 14.362 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.711 2.014 15.901 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.316 -1.364 16.837 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.966 0.213 17.297 1.00 0.00 H new ATOM 462 N VAL A 34 -5.341 -4.752 10.491 1.00 0.00 N ATOM 463 CA VAL A 34 -5.962 -6.004 10.076 1.00 0.00 C ATOM 464 C VAL A 34 -4.991 -7.171 10.212 1.00 0.00 C ATOM 465 O VAL A 34 -5.402 -8.330 10.281 1.00 0.00 O ATOM 466 CB VAL A 34 -6.456 -5.928 8.619 1.00 0.00 C ATOM 467 CG1 VAL A 34 -7.396 -4.747 8.434 1.00 0.00 C ATOM 468 CG2 VAL A 34 -5.278 -5.838 7.661 1.00 0.00 C ATOM 0 H VAL A 34 -5.481 -3.977 9.843 1.00 0.00 H new ATOM 0 HA VAL A 34 -6.816 -6.168 10.734 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.009 -6.840 8.394 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -7.734 -4.710 7.398 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -8.257 -4.860 9.093 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -6.872 -3.823 8.678 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.646 -5.785 6.636 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.695 -4.944 7.884 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.648 -6.720 7.775 1.00 0.00 H new ATOM 478 N HIS A 35 -3.700 -6.858 10.250 1.00 0.00 N ATOM 479 CA HIS A 35 -2.668 -7.882 10.379 1.00 0.00 C ATOM 480 C HIS A 35 -2.190 -7.991 11.824 1.00 0.00 C ATOM 481 O HIS A 35 -2.169 -9.079 12.402 1.00 0.00 O ATOM 482 CB HIS A 35 -1.488 -7.564 9.461 1.00 0.00 C ATOM 483 CG HIS A 35 -1.884 -7.326 8.037 1.00 0.00 C ATOM 484 ND1 HIS A 35 -2.753 -8.147 7.350 1.00 0.00 N ATOM 485 CD2 HIS A 35 -1.525 -6.351 7.169 1.00 0.00 C ATOM 486 CE1 HIS A 35 -2.911 -7.687 6.121 1.00 0.00 C ATOM 487 NE2 HIS A 35 -2.177 -6.598 5.986 1.00 0.00 N ATOM 0 H HIS A 35 -3.343 -5.904 10.193 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.100 -8.839 10.085 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.972 -6.681 9.838 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.777 -8.389 9.499 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.851 -5.531 7.370 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.535 -8.127 5.357 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.106 -6.032 5.140 1.00 0.00 H new