USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 26 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 27 HIS : no HD1:sc= -0.0126 X(o=-0.013,f=0) USER MOD Set 2.1: A 15 CYS SG : rot 173:sc= -0.176 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.826 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -3.35! C(o=-3.9!,f=-5.4!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= 0.456 K(o=-3.9,f=-9.2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 163:sc= -1.39 (180deg=-1.92!) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0342 X(o=-0.034,f=0) USER MOD Single : A 25 ASN : amide:sc= 0.626 K(o=0.63,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 145 N TYR A 13 -11.395 -4.831 -1.760 1.00 0.00 N ATOM 146 CA TYR A 13 -10.457 -3.812 -1.304 1.00 0.00 C ATOM 147 C TYR A 13 -9.855 -3.057 -2.485 1.00 0.00 C ATOM 148 O TYR A 13 -9.044 -3.600 -3.236 1.00 0.00 O ATOM 149 CB TYR A 13 -9.343 -4.450 -0.471 1.00 0.00 C ATOM 150 CG TYR A 13 -9.839 -5.493 0.505 1.00 0.00 C ATOM 151 CD1 TYR A 13 -10.449 -5.122 1.697 1.00 0.00 C ATOM 152 CD2 TYR A 13 -9.696 -6.848 0.236 1.00 0.00 C ATOM 153 CE1 TYR A 13 -10.903 -6.072 2.592 1.00 0.00 C ATOM 154 CE2 TYR A 13 -10.148 -7.804 1.124 1.00 0.00 C ATOM 155 CZ TYR A 13 -10.751 -7.411 2.301 1.00 0.00 C ATOM 156 OH TYR A 13 -11.201 -8.361 3.190 1.00 0.00 O ATOM 0 HA TYR A 13 -11.005 -3.102 -0.684 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -8.616 -4.908 -1.142 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.820 -3.669 0.080 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -10.570 -4.074 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.223 -7.159 -0.684 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.374 -5.767 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.030 -8.854 0.898 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.018 -9.255 2.833 1.00 0.00 H new ATOM 166 N LYS A 14 -10.257 -1.801 -2.643 1.00 0.00 N ATOM 167 CA LYS A 14 -9.758 -0.968 -3.731 1.00 0.00 C ATOM 168 C LYS A 14 -9.010 0.245 -3.188 1.00 0.00 C ATOM 169 O LYS A 14 -9.375 0.800 -2.151 1.00 0.00 O ATOM 170 CB LYS A 14 -10.915 -0.510 -4.622 1.00 0.00 C ATOM 171 CG LYS A 14 -10.527 0.574 -5.613 1.00 0.00 C ATOM 172 CD LYS A 14 -11.680 0.919 -6.541 1.00 0.00 C ATOM 173 CE LYS A 14 -11.215 1.769 -7.714 1.00 0.00 C ATOM 174 NZ LYS A 14 -10.886 3.160 -7.295 1.00 0.00 N ATOM 0 H LYS A 14 -10.928 -1.337 -2.031 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.065 -1.565 -4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -11.303 -1.369 -5.169 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.724 -0.142 -3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.214 1.467 -5.073 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.672 0.241 -6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.136 0.002 -6.913 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.449 1.454 -5.984 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.338 1.310 -8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -11.994 1.794 -8.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.313 3.618 -8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.765 3.698 -7.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.350 3.137 -6.404 1.00 0.00 H new ATOM 188 N CYS A 15 -7.962 0.654 -3.896 1.00 0.00 N ATOM 189 CA CYS A 15 -7.163 1.802 -3.486 1.00 0.00 C ATOM 190 C CYS A 15 -7.813 3.107 -3.938 1.00 0.00 C ATOM 191 O CYS A 15 -7.890 3.392 -5.132 1.00 0.00 O ATOM 192 CB CYS A 15 -5.749 1.697 -4.062 1.00 0.00 C ATOM 193 SG CYS A 15 -4.497 2.641 -3.135 1.00 0.00 S ATOM 0 H CYS A 15 -7.647 0.207 -4.757 1.00 0.00 H new ATOM 0 HA CYS A 15 -7.106 1.803 -2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.454 0.648 -4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.762 2.047 -5.094 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.315 2.373 -3.606 1.00 0.00 H new ATOM 198 N ASN A 16 -8.278 3.894 -2.974 1.00 0.00 N ATOM 199 CA ASN A 16 -8.922 5.169 -3.273 1.00 0.00 C ATOM 200 C ASN A 16 -7.893 6.210 -3.703 1.00 0.00 C ATOM 201 O ASN A 16 -8.240 7.353 -3.998 1.00 0.00 O ATOM 202 CB ASN A 16 -9.694 5.672 -2.052 1.00 0.00 C ATOM 203 CG ASN A 16 -11.065 5.034 -1.932 1.00 0.00 C ATOM 204 OD1 ASN A 16 -12.002 5.413 -2.635 1.00 0.00 O ATOM 205 ND2 ASN A 16 -11.188 4.061 -1.037 1.00 0.00 N ATOM 0 H ASN A 16 -8.221 3.672 -1.980 1.00 0.00 H new ATOM 0 HA ASN A 16 -9.619 5.012 -4.096 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.119 5.463 -1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -9.804 6.755 -2.116 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.086 3.595 -0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.384 3.779 -0.476 1.00 0.00 H new ATOM 212 N GLU A 17 -6.627 5.805 -3.735 1.00 0.00 N ATOM 213 CA GLU A 17 -5.549 6.704 -4.128 1.00 0.00 C ATOM 214 C GLU A 17 -5.285 6.613 -5.629 1.00 0.00 C ATOM 215 O GLU A 17 -5.232 7.628 -6.324 1.00 0.00 O ATOM 216 CB GLU A 17 -4.271 6.374 -3.353 1.00 0.00 C ATOM 217 CG GLU A 17 -4.190 7.052 -1.996 1.00 0.00 C ATOM 218 CD GLU A 17 -4.398 8.551 -2.080 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.051 9.142 -3.124 1.00 0.00 O ATOM 220 OE2 GLU A 17 -4.910 9.134 -1.101 1.00 0.00 O ATOM 0 H GLU A 17 -6.324 4.862 -3.494 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.856 7.723 -3.891 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.208 5.295 -3.215 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.408 6.669 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.941 6.621 -1.333 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.217 6.848 -1.550 1.00 0.00 H new ATOM 227 N CYS A 18 -5.119 5.390 -6.121 1.00 0.00 N ATOM 228 CA CYS A 18 -4.859 5.165 -7.538 1.00 0.00 C ATOM 229 C CYS A 18 -6.038 4.459 -8.201 1.00 0.00 C ATOM 230 O CYS A 18 -6.394 4.759 -9.340 1.00 0.00 O ATOM 231 CB CYS A 18 -3.587 4.335 -7.719 1.00 0.00 C ATOM 232 SG CYS A 18 -3.611 2.737 -6.845 1.00 0.00 S ATOM 0 H CYS A 18 -5.160 4.539 -5.559 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.723 6.135 -8.016 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.433 4.153 -8.783 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.734 4.916 -7.368 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.891 2.933 -5.591 1.00 0.00 H new ATOM 237 N GLY A 19 -6.640 3.518 -7.479 1.00 0.00 N ATOM 238 CA GLY A 19 -7.773 2.784 -8.014 1.00 0.00 C ATOM 239 C GLY A 19 -7.422 1.352 -8.363 1.00 0.00 C ATOM 240 O GLY A 19 -7.774 0.862 -9.437 1.00 0.00 O ATOM 0 H GLY A 19 -6.364 3.251 -6.534 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.583 2.789 -7.284 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.143 3.292 -8.905 1.00 0.00 H new ATOM 244 N LYS A 20 -6.725 0.677 -7.455 1.00 0.00 N ATOM 245 CA LYS A 20 -6.326 -0.709 -7.672 1.00 0.00 C ATOM 246 C LYS A 20 -6.977 -1.630 -6.645 1.00 0.00 C ATOM 247 O LYS A 20 -6.961 -1.350 -5.447 1.00 0.00 O ATOM 248 CB LYS A 20 -4.803 -0.840 -7.596 1.00 0.00 C ATOM 249 CG LYS A 20 -4.109 -0.650 -8.934 1.00 0.00 C ATOM 250 CD LYS A 20 -2.661 -0.222 -8.755 1.00 0.00 C ATOM 251 CE LYS A 20 -1.981 0.016 -10.095 1.00 0.00 C ATOM 252 NZ LYS A 20 -2.206 1.401 -10.593 1.00 0.00 N ATOM 0 H LYS A 20 -6.425 1.067 -6.562 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.662 -1.006 -8.665 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.418 -0.105 -6.889 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.551 -1.824 -7.202 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -4.147 -1.581 -9.500 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.642 0.100 -9.518 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.621 0.689 -8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.119 -0.989 -8.202 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.911 -0.165 -9.996 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.359 -0.699 -10.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.727 1.523 -11.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.226 1.566 -10.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.823 2.083 -9.908 1.00 0.00 H new ATOM 266 N VAL A 21 -7.549 -2.731 -7.123 1.00 0.00 N ATOM 267 CA VAL A 21 -8.204 -3.694 -6.247 1.00 0.00 C ATOM 268 C VAL A 21 -7.287 -4.874 -5.945 1.00 0.00 C ATOM 269 O VAL A 21 -6.498 -5.294 -6.792 1.00 0.00 O ATOM 270 CB VAL A 21 -9.511 -4.220 -6.868 1.00 0.00 C ATOM 271 CG1 VAL A 21 -10.177 -5.226 -5.941 1.00 0.00 C ATOM 272 CG2 VAL A 21 -10.453 -3.067 -7.181 1.00 0.00 C ATOM 0 H VAL A 21 -7.572 -2.978 -8.112 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.436 -3.171 -5.319 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.270 -4.727 -7.802 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.099 -5.586 -6.397 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.504 -6.066 -5.772 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -10.406 -4.747 -4.989 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -11.372 -3.457 -7.619 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.689 -2.530 -6.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.974 -2.387 -7.886 1.00 0.00 H new ATOM 282 N PHE A 22 -7.396 -5.406 -4.732 1.00 0.00 N ATOM 283 CA PHE A 22 -6.576 -6.538 -4.317 1.00 0.00 C ATOM 284 C PHE A 22 -7.421 -7.588 -3.601 1.00 0.00 C ATOM 285 O PHE A 22 -7.965 -7.337 -2.526 1.00 0.00 O ATOM 286 CB PHE A 22 -5.444 -6.068 -3.401 1.00 0.00 C ATOM 287 CG PHE A 22 -4.640 -4.936 -3.975 1.00 0.00 C ATOM 288 CD1 PHE A 22 -5.156 -3.651 -4.012 1.00 0.00 C ATOM 289 CD2 PHE A 22 -3.368 -5.159 -4.477 1.00 0.00 C ATOM 290 CE1 PHE A 22 -4.418 -2.609 -4.540 1.00 0.00 C ATOM 291 CE2 PHE A 22 -2.625 -4.120 -5.007 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.150 -2.843 -5.037 1.00 0.00 C ATOM 0 H PHE A 22 -8.044 -5.071 -4.019 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.146 -6.990 -5.211 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.866 -5.756 -2.446 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.780 -6.908 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.146 -3.462 -3.624 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.952 -6.155 -4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.832 -1.612 -4.564 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.635 -4.307 -5.397 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.571 -2.029 -5.448 1.00 0.00 H new ATOM 302 N THR A 23 -7.527 -8.767 -4.207 1.00 0.00 N ATOM 303 CA THR A 23 -8.306 -9.855 -3.631 1.00 0.00 C ATOM 304 C THR A 23 -8.145 -9.905 -2.116 1.00 0.00 C ATOM 305 O THR A 23 -9.106 -10.153 -1.388 1.00 0.00 O ATOM 306 CB THR A 23 -7.896 -11.216 -4.224 1.00 0.00 C ATOM 307 OG1 THR A 23 -8.036 -11.192 -5.649 1.00 0.00 O ATOM 308 CG2 THR A 23 -8.745 -12.338 -3.645 1.00 0.00 C ATOM 0 H THR A 23 -7.083 -8.992 -5.097 1.00 0.00 H new ATOM 0 HA THR A 23 -9.350 -9.660 -3.877 1.00 0.00 H new ATOM 0 HB THR A 23 -6.854 -11.400 -3.965 1.00 0.00 H new ATOM 0 HG1 THR A 23 -7.772 -12.060 -6.018 1.00 0.00 H new ATOM 0 HG21 THR A 23 -8.436 -13.289 -4.079 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.613 -12.373 -2.564 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.795 -12.157 -3.877 1.00 0.00 H new ATOM 316 N GLN A 24 -6.924 -9.667 -1.647 1.00 0.00 N ATOM 317 CA GLN A 24 -6.638 -9.684 -0.218 1.00 0.00 C ATOM 318 C GLN A 24 -6.295 -8.287 0.286 1.00 0.00 C ATOM 319 O GLN A 24 -5.455 -7.597 -0.291 1.00 0.00 O ATOM 320 CB GLN A 24 -5.485 -10.644 0.081 1.00 0.00 C ATOM 321 CG GLN A 24 -5.901 -12.106 0.108 1.00 0.00 C ATOM 322 CD GLN A 24 -6.363 -12.556 1.481 1.00 0.00 C ATOM 323 OE1 GLN A 24 -5.590 -13.121 2.254 1.00 0.00 O ATOM 324 NE2 GLN A 24 -7.630 -12.305 1.790 1.00 0.00 N ATOM 0 H GLN A 24 -6.117 -9.460 -2.236 1.00 0.00 H new ATOM 0 HA GLN A 24 -7.533 -10.028 0.301 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.708 -10.510 -0.671 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.046 -10.382 1.044 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.704 -12.265 -0.612 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.062 -12.725 -0.210 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.235 -11.834 1.118 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.998 -12.583 2.700 1.00 0.00 H new ATOM 333 N ASN A 25 -6.950 -7.875 1.366 1.00 0.00 N ATOM 334 CA ASN A 25 -6.715 -6.558 1.948 1.00 0.00 C ATOM 335 C ASN A 25 -5.234 -6.354 2.252 1.00 0.00 C ATOM 336 O ASN A 25 -4.683 -5.280 2.013 1.00 0.00 O ATOM 337 CB ASN A 25 -7.538 -6.388 3.226 1.00 0.00 C ATOM 338 CG ASN A 25 -7.409 -4.996 3.816 1.00 0.00 C ATOM 339 OD1 ASN A 25 -6.840 -4.817 4.893 1.00 0.00 O ATOM 340 ND2 ASN A 25 -7.938 -4.004 3.111 1.00 0.00 N ATOM 0 H ASN A 25 -7.648 -8.434 1.856 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.025 -5.807 1.222 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.587 -6.592 3.010 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.216 -7.123 3.963 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.882 -3.046 3.457 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.400 -4.199 2.223 1.00 0.00 H new ATOM 347 N SER A 26 -4.596 -7.393 2.780 1.00 0.00 N ATOM 348 CA SER A 26 -3.179 -7.328 3.121 1.00 0.00 C ATOM 349 C SER A 26 -2.355 -6.853 1.927 1.00 0.00 C ATOM 350 O SER A 26 -1.382 -6.116 2.085 1.00 0.00 O ATOM 351 CB SER A 26 -2.681 -8.698 3.586 1.00 0.00 C ATOM 352 OG SER A 26 -2.921 -9.689 2.602 1.00 0.00 O ATOM 0 H SER A 26 -5.037 -8.290 2.981 1.00 0.00 H new ATOM 0 HA SER A 26 -3.058 -6.611 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.614 -8.646 3.802 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.181 -8.974 4.514 1.00 0.00 H new ATOM 0 HG SER A 26 -2.592 -10.555 2.923 1.00 0.00 H new ATOM 358 N HIS A 27 -2.753 -7.281 0.734 1.00 0.00 N ATOM 359 CA HIS A 27 -2.053 -6.900 -0.488 1.00 0.00 C ATOM 360 C HIS A 27 -2.268 -5.421 -0.798 1.00 0.00 C ATOM 361 O HIS A 27 -1.432 -4.783 -1.440 1.00 0.00 O ATOM 362 CB HIS A 27 -2.530 -7.754 -1.663 1.00 0.00 C ATOM 363 CG HIS A 27 -2.003 -9.156 -1.637 1.00 0.00 C ATOM 364 ND1 HIS A 27 -2.005 -9.981 -2.742 1.00 0.00 N ATOM 365 CD2 HIS A 27 -1.454 -9.877 -0.632 1.00 0.00 C ATOM 366 CE1 HIS A 27 -1.481 -11.149 -2.417 1.00 0.00 C ATOM 367 NE2 HIS A 27 -1.138 -11.112 -1.142 1.00 0.00 N ATOM 0 H HIS A 27 -3.556 -7.892 0.587 1.00 0.00 H new ATOM 0 HA HIS A 27 -0.987 -7.071 -0.335 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.620 -7.784 -1.661 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.226 -7.277 -2.595 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -1.294 -9.543 0.383 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.354 -11.991 -3.081 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.708 -11.876 -0.621 1.00 0.00 H new ATOM 375 N LEU A 28 -3.393 -4.883 -0.340 1.00 0.00 N ATOM 376 CA LEU A 28 -3.718 -3.480 -0.570 1.00 0.00 C ATOM 377 C LEU A 28 -3.028 -2.586 0.456 1.00 0.00 C ATOM 378 O LEU A 28 -2.355 -1.620 0.099 1.00 0.00 O ATOM 379 CB LEU A 28 -5.232 -3.270 -0.509 1.00 0.00 C ATOM 380 CG LEU A 28 -5.710 -1.818 -0.516 1.00 0.00 C ATOM 381 CD1 LEU A 28 -5.090 -1.058 -1.679 1.00 0.00 C ATOM 382 CD2 LEU A 28 -7.229 -1.756 -0.586 1.00 0.00 C ATOM 0 H LEU A 28 -4.095 -5.397 0.193 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.359 -3.208 -1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.684 -3.784 -1.357 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.609 -3.751 0.393 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.390 -1.346 0.413 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.442 -0.026 -1.668 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.004 -1.072 -1.585 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.380 -1.530 -2.618 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.551 -0.715 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.571 -2.245 -1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.654 -2.264 0.280 1.00 0.00 H new ATOM 394 N ALA A 29 -3.199 -2.917 1.732 1.00 0.00 N ATOM 395 CA ALA A 29 -2.589 -2.148 2.809 1.00 0.00 C ATOM 396 C ALA A 29 -1.094 -1.963 2.574 1.00 0.00 C ATOM 397 O ALA A 29 -0.574 -0.851 2.667 1.00 0.00 O ATOM 398 CB ALA A 29 -2.835 -2.827 4.148 1.00 0.00 C ATOM 0 H ALA A 29 -3.755 -3.713 2.045 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.052 -1.161 2.824 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.374 -2.241 4.943 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.908 -2.900 4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.400 -3.826 4.134 1.00 0.00 H new ATOM 404 N ARG A 30 -0.408 -3.060 2.270 1.00 0.00 N ATOM 405 CA ARG A 30 1.029 -3.019 2.024 1.00 0.00 C ATOM 406 C ARG A 30 1.351 -2.118 0.836 1.00 0.00 C ATOM 407 O ARG A 30 2.390 -1.457 0.808 1.00 0.00 O ATOM 408 CB ARG A 30 1.564 -4.429 1.769 1.00 0.00 C ATOM 409 CG ARG A 30 1.174 -4.993 0.412 1.00 0.00 C ATOM 410 CD ARG A 30 1.309 -6.507 0.378 1.00 0.00 C ATOM 411 NE ARG A 30 2.676 -6.941 0.653 1.00 0.00 N ATOM 412 CZ ARG A 30 2.999 -8.185 0.989 1.00 0.00 C ATOM 413 NH1 ARG A 30 2.058 -9.113 1.090 1.00 0.00 N ATOM 414 NH2 ARG A 30 4.266 -8.502 1.223 1.00 0.00 N ATOM 0 H ARG A 30 -0.824 -3.988 2.188 1.00 0.00 H new ATOM 0 HA ARG A 30 1.513 -2.609 2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.651 -4.416 1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.195 -5.095 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.146 -4.713 0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.804 -4.553 -0.361 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.634 -6.948 1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.001 -6.876 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 30 3.424 -6.251 0.583 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.083 -8.873 0.910 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.309 -10.067 1.348 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.993 -7.790 1.145 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.513 -9.457 1.481 1.00 0.00 H new ATOM 428 N HIS A 31 0.454 -2.097 -0.145 1.00 0.00 N ATOM 429 CA HIS A 31 0.642 -1.277 -1.336 1.00 0.00 C ATOM 430 C HIS A 31 0.490 0.205 -1.006 1.00 0.00 C ATOM 431 O HIS A 31 1.341 1.021 -1.361 1.00 0.00 O ATOM 432 CB HIS A 31 -0.360 -1.675 -2.419 1.00 0.00 C ATOM 433 CG HIS A 31 -0.746 -0.545 -3.324 1.00 0.00 C ATOM 434 ND1 HIS A 31 0.032 -0.130 -4.384 1.00 0.00 N ATOM 435 CD2 HIS A 31 -1.836 0.257 -3.323 1.00 0.00 C ATOM 436 CE1 HIS A 31 -0.562 0.879 -4.994 1.00 0.00 C ATOM 437 NE2 HIS A 31 -1.698 1.134 -4.370 1.00 0.00 N ATOM 0 H HIS A 31 -0.410 -2.639 -0.138 1.00 0.00 H new ATOM 0 HA HIS A 31 1.653 -1.447 -1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.066 -2.480 -3.018 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.257 -2.072 -1.944 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.927 -0.539 -4.655 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.661 0.215 -2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.183 1.407 -5.857 1.00 0.00 H new ATOM 445 N ARG A 32 -0.600 0.545 -0.325 1.00 0.00 N ATOM 446 CA ARG A 32 -0.864 1.929 0.051 1.00 0.00 C ATOM 447 C ARG A 32 0.425 2.638 0.456 1.00 0.00 C ATOM 448 O ARG A 32 0.535 3.858 0.345 1.00 0.00 O ATOM 449 CB ARG A 32 -1.872 1.983 1.201 1.00 0.00 C ATOM 450 CG ARG A 32 -3.251 1.466 0.827 1.00 0.00 C ATOM 451 CD ARG A 32 -4.207 1.523 2.009 1.00 0.00 C ATOM 452 NE ARG A 32 -4.527 2.896 2.388 1.00 0.00 N ATOM 453 CZ ARG A 32 -3.774 3.628 3.202 1.00 0.00 C ATOM 454 NH1 ARG A 32 -2.663 3.121 3.718 1.00 0.00 N ATOM 455 NH2 ARG A 32 -4.131 4.871 3.500 1.00 0.00 N ATOM 0 H ARG A 32 -1.314 -0.118 -0.023 1.00 0.00 H new ATOM 0 HA ARG A 32 -1.283 2.441 -0.815 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.488 1.398 2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.961 3.013 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -3.652 2.058 0.004 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.171 0.439 0.471 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -5.126 0.993 1.758 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.763 1.006 2.860 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.375 3.316 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.384 2.167 3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.087 3.685 4.343 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.984 5.265 3.104 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.552 5.432 4.125 1.00 0.00 H new ATOM 469 N GLY A 33 1.398 1.864 0.927 1.00 0.00 N ATOM 470 CA GLY A 33 2.665 2.435 1.343 1.00 0.00 C ATOM 471 C GLY A 33 3.308 3.272 0.254 1.00 0.00 C ATOM 472 O GLY A 33 3.794 4.373 0.514 1.00 0.00 O ATOM 0 H GLY A 33 1.331 0.851 1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 33 2.509 3.053 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.345 1.633 1.630 1.00 0.00 H new ATOM 476 N ILE A 34 3.314 2.748 -0.967 1.00 0.00 N ATOM 477 CA ILE A 34 3.902 3.454 -2.098 1.00 0.00 C ATOM 478 C ILE A 34 3.263 4.826 -2.283 1.00 0.00 C ATOM 479 O ILE A 34 3.811 5.692 -2.965 1.00 0.00 O ATOM 480 CB ILE A 34 3.753 2.651 -3.403 1.00 0.00 C ATOM 481 CG1 ILE A 34 2.283 2.583 -3.821 1.00 0.00 C ATOM 482 CG2 ILE A 34 4.325 1.251 -3.232 1.00 0.00 C ATOM 483 CD1 ILE A 34 2.083 2.509 -5.318 1.00 0.00 C ATOM 0 H ILE A 34 2.918 1.837 -1.198 1.00 0.00 H new ATOM 0 HA ILE A 34 4.962 3.577 -1.876 1.00 0.00 H new ATOM 0 HB ILE A 34 4.312 3.158 -4.189 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.822 1.711 -3.358 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.763 3.460 -3.436 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.212 0.696 -4.163 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.382 1.319 -2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.791 0.735 -2.435 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.017 2.463 -5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.514 3.394 -5.787 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.574 1.617 -5.707 1.00 0.00 H new ATOM 495 N HIS A 35 2.099 5.018 -1.669 1.00 0.00 N ATOM 496 CA HIS A 35 1.385 6.287 -1.764 1.00 0.00 C ATOM 497 C HIS A 35 1.763 7.210 -0.610 1.00 0.00 C ATOM 498 O HIS A 35 2.363 8.266 -0.815 1.00 0.00 O ATOM 499 CB HIS A 35 -0.125 6.047 -1.767 1.00 0.00 C ATOM 500 CG HIS A 35 -0.629 5.419 -3.030 1.00 0.00 C ATOM 501 ND1 HIS A 35 -0.327 5.905 -4.284 1.00 0.00 N ATOM 502 CD2 HIS A 35 -1.417 4.336 -3.227 1.00 0.00 C ATOM 503 CE1 HIS A 35 -0.909 5.149 -5.198 1.00 0.00 C ATOM 504 NE2 HIS A 35 -1.576 4.190 -4.583 1.00 0.00 N ATOM 0 H HIS A 35 1.631 4.312 -1.101 1.00 0.00 H new ATOM 0 HA HIS A 35 1.671 6.768 -2.699 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.385 5.407 -0.924 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.636 6.998 -1.615 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.841 3.705 -2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -0.849 5.291 -6.267 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -2.121 3.459 -5.041 1.00 0.00 H new