USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 312 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 18 HIS : no HD1:sc= -0.196 K(o=0.84,f=-0.48) USER MOD Set 1.2: A 48 CYS SG : rot 155:sc= 0.26 USER MOD Set 1.3: A 51 CYS SG : rot -48:sc= 0.774 USER MOD Set 2.1: A 31 CYS SG : rot 145:sc= -0.102 USER MOD Set 2.2: A 34 CYS SG : rot -50:sc= 0.362 USER MOD Set 2.3: A 56 HIS : no HD1:sc= 0.0395 K(o=-1.5,f=-6.8) USER MOD Set 2.4: A 59 CYS SG : rot 132:sc= -1.83 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -3.01! K(o=-4!,f=-2) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -1.02 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.75 K(o=-1.8,f=-2.4) USER MOD Single : A 52 ASN : amide:sc= -0.715 K(o=-0.72,f=-1.2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0163) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.210 -7.751 -7.783 1.00 0.00 N ATOM 138 CA ILE A 12 4.615 -8.028 -6.481 1.00 0.00 C ATOM 139 C ILE A 12 5.680 -8.081 -5.391 1.00 0.00 C ATOM 140 O ILE A 12 6.766 -8.623 -5.595 1.00 0.00 O ATOM 141 CB ILE A 12 3.837 -9.356 -6.488 1.00 0.00 C ATOM 142 CG1 ILE A 12 3.021 -9.487 -7.776 1.00 0.00 C ATOM 143 CG2 ILE A 12 2.931 -9.446 -5.269 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.227 -10.772 -7.860 1.00 0.00 C ATOM 0 HA ILE A 12 3.923 -7.213 -6.271 1.00 0.00 H new ATOM 0 HB ILE A 12 4.551 -10.179 -6.447 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.337 -8.641 -7.851 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.695 -9.429 -8.631 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.388 -10.391 -5.288 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.534 -9.393 -4.363 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.221 -8.619 -5.281 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.673 -10.797 -8.799 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.907 -11.623 -7.817 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.528 -10.823 -7.025 1.00 0.00 H new ATOM 156 N HIS A 13 5.361 -7.515 -4.231 1.00 0.00 N ATOM 157 CA HIS A 13 6.289 -7.500 -3.106 1.00 0.00 C ATOM 158 C HIS A 13 5.989 -8.642 -2.139 1.00 0.00 C ATOM 159 O HIS A 13 5.034 -8.579 -1.365 1.00 0.00 O ATOM 160 CB HIS A 13 6.212 -6.162 -2.372 1.00 0.00 C ATOM 161 CG HIS A 13 6.217 -4.976 -3.287 1.00 0.00 C ATOM 162 ND1 HIS A 13 7.010 -3.868 -3.077 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.522 -4.730 -4.421 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.800 -2.990 -4.042 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.902 -3.490 -4.871 1.00 0.00 N ATOM 0 H HIS A 13 4.467 -7.061 -4.046 1.00 0.00 H new ATOM 0 HA HIS A 13 7.298 -7.634 -3.497 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.305 -6.140 -1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 13 7.055 -6.084 -1.685 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.802 -5.387 -4.886 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.281 -2.028 -4.137 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.548 -3.030 -5.710 1.00 0.00 H new ATOM 173 N TYR A 14 6.810 -9.685 -2.190 1.00 0.00 N ATOM 174 CA TYR A 14 6.631 -10.842 -1.322 1.00 0.00 C ATOM 175 C TYR A 14 7.119 -10.543 0.092 1.00 0.00 C ATOM 176 O TYR A 14 7.872 -11.322 0.679 1.00 0.00 O ATOM 177 CB TYR A 14 7.380 -12.051 -1.886 1.00 0.00 C ATOM 178 CG TYR A 14 6.965 -12.416 -3.294 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.625 -12.564 -3.629 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.915 -12.614 -4.289 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.243 -12.898 -4.913 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.542 -12.947 -5.577 1.00 0.00 C ATOM 183 CZ TYR A 14 6.204 -13.089 -5.884 1.00 0.00 C ATOM 184 OH TYR A 14 5.827 -13.421 -7.165 1.00 0.00 O ATOM 0 H TYR A 14 7.606 -9.753 -2.824 1.00 0.00 H new ATOM 0 HA TYR A 14 5.566 -11.070 -1.279 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.450 -11.843 -1.874 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.214 -12.908 -1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.869 -12.415 -2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.963 -12.506 -4.051 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.197 -13.009 -5.156 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.293 -13.095 -6.339 1.00 0.00 H new ATOM 0 HH TYR A 14 6.625 -13.518 -7.726 1.00 0.00 H new ATOM 194 N ILE A 15 6.685 -9.409 0.633 1.00 0.00 N ATOM 195 CA ILE A 15 7.075 -9.007 1.979 1.00 0.00 C ATOM 196 C ILE A 15 6.164 -9.636 3.027 1.00 0.00 C ATOM 197 O ILE A 15 4.957 -9.763 2.821 1.00 0.00 O ATOM 198 CB ILE A 15 7.044 -7.475 2.140 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.383 -6.868 1.716 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.717 -7.101 3.577 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.419 -6.437 0.266 1.00 0.00 C ATOM 0 H ILE A 15 6.064 -8.753 0.160 1.00 0.00 H new ATOM 0 HA ILE A 15 8.095 -9.360 2.130 1.00 0.00 H new ATOM 0 HB ILE A 15 6.264 -7.072 1.494 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.599 -6.007 2.348 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.174 -7.597 1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.699 -6.016 3.675 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.741 -7.506 3.845 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.476 -7.513 4.242 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.398 -6.016 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.235 -7.299 -0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.650 -5.684 0.091 1.00 0.00 H new ATOM 213 N LYS A 16 6.749 -10.028 4.153 1.00 0.00 N ATOM 214 CA LYS A 16 5.992 -10.642 5.237 1.00 0.00 C ATOM 215 C LYS A 16 4.998 -11.665 4.695 1.00 0.00 C ATOM 216 O LYS A 16 3.933 -11.876 5.274 1.00 0.00 O ATOM 217 CB LYS A 16 5.249 -9.569 6.038 1.00 0.00 C ATOM 218 CG LYS A 16 6.170 -8.565 6.708 1.00 0.00 C ATOM 219 CD LYS A 16 6.729 -9.104 8.014 1.00 0.00 C ATOM 220 CE LYS A 16 8.048 -8.438 8.374 1.00 0.00 C ATOM 221 NZ LYS A 16 8.931 -9.343 9.160 1.00 0.00 N ATOM 0 H LYS A 16 7.747 -9.931 4.339 1.00 0.00 H new ATOM 0 HA LYS A 16 6.695 -11.156 5.893 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.568 -9.038 5.373 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.638 -10.054 6.799 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.991 -8.318 6.035 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.625 -7.641 6.899 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.008 -8.941 8.815 1.00 0.00 H new ATOM 0 HD3 LYS A 16 6.875 -10.181 7.931 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.561 -8.132 7.462 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.853 -7.533 8.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.819 -8.852 9.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.452 -9.615 10.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.139 -10.196 8.602 1.00 0.00 H new ATOM 235 N ASN A 17 5.355 -12.297 3.582 1.00 0.00 N ATOM 236 CA ASN A 17 4.495 -13.298 2.962 1.00 0.00 C ATOM 237 C ASN A 17 3.206 -12.665 2.445 1.00 0.00 C ATOM 238 O ASN A 17 2.129 -13.251 2.548 1.00 0.00 O ATOM 239 CB ASN A 17 4.165 -14.406 3.964 1.00 0.00 C ATOM 240 CG ASN A 17 5.111 -15.587 3.852 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.326 -15.416 3.764 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.555 -16.793 3.856 1.00 0.00 N ATOM 0 H ASN A 17 6.234 -12.134 3.091 1.00 0.00 H new ATOM 0 HA ASN A 17 5.032 -13.728 2.116 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.210 -14.003 4.976 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.142 -14.746 3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.141 -17.625 3.784 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.542 -16.887 3.931 1.00 0.00 H new ATOM 249 N HIS A 18 3.326 -11.463 1.888 1.00 0.00 N ATOM 250 CA HIS A 18 2.172 -10.750 1.355 1.00 0.00 C ATOM 251 C HIS A 18 2.275 -10.607 -0.162 1.00 0.00 C ATOM 252 O HIS A 18 3.208 -11.119 -0.779 1.00 0.00 O ATOM 253 CB HIS A 18 2.054 -9.370 2.002 1.00 0.00 C ATOM 254 CG HIS A 18 1.298 -9.377 3.294 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.067 -9.196 3.369 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.724 -9.548 4.567 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.447 -9.252 4.633 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.620 -9.465 5.381 1.00 0.00 N ATOM 0 H HIS A 18 4.211 -10.964 1.795 1.00 0.00 H new ATOM 0 HA HIS A 18 1.279 -11.329 1.588 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.054 -8.974 2.178 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.560 -8.692 1.305 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.742 -9.718 4.884 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.459 -9.142 4.993 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.624 -9.553 6.397 1.00 0.00 H new ATOM 266 N GLU A 19 1.310 -9.910 -0.753 1.00 0.00 N ATOM 267 CA GLU A 19 1.293 -9.702 -2.196 1.00 0.00 C ATOM 268 C GLU A 19 1.056 -8.232 -2.531 1.00 0.00 C ATOM 269 O GLU A 19 0.407 -7.907 -3.525 1.00 0.00 O ATOM 270 CB GLU A 19 0.210 -10.566 -2.845 1.00 0.00 C ATOM 271 CG GLU A 19 0.602 -12.027 -2.990 1.00 0.00 C ATOM 272 CD GLU A 19 -0.068 -12.695 -4.174 1.00 0.00 C ATOM 273 OE1 GLU A 19 -0.470 -11.978 -5.113 1.00 0.00 O ATOM 274 OE2 GLU A 19 -0.191 -13.938 -4.161 1.00 0.00 O ATOM 0 H GLU A 19 0.530 -9.480 -0.255 1.00 0.00 H new ATOM 0 HA GLU A 19 2.266 -9.994 -2.591 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.701 -10.500 -2.249 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.024 -10.162 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.684 -12.100 -3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.338 -12.562 -2.078 1.00 0.00 H new ATOM 281 N PHE A 20 1.586 -7.347 -1.693 1.00 0.00 N ATOM 282 CA PHE A 20 1.431 -5.912 -1.899 1.00 0.00 C ATOM 283 C PHE A 20 1.773 -5.529 -3.335 1.00 0.00 C ATOM 284 O PHE A 20 2.939 -5.536 -3.730 1.00 0.00 O ATOM 285 CB PHE A 20 2.322 -5.137 -0.926 1.00 0.00 C ATOM 286 CG PHE A 20 1.996 -5.390 0.518 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.728 -5.128 1.012 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.956 -5.891 1.382 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.426 -5.359 2.341 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.659 -6.125 2.712 1.00 0.00 C ATOM 291 CZ PHE A 20 1.391 -5.859 3.191 1.00 0.00 C ATOM 0 H PHE A 20 2.126 -7.598 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 20 0.389 -5.653 -1.711 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.363 -5.405 -1.107 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.227 -4.070 -1.130 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.033 -4.739 0.351 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.949 -6.101 1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.565 -5.148 2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.417 -6.515 3.375 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.155 -6.042 4.229 1.00 0.00 H new ATOM 301 N ILE A 21 0.747 -5.194 -4.111 1.00 0.00 N ATOM 302 CA ILE A 21 0.939 -4.807 -5.504 1.00 0.00 C ATOM 303 C ILE A 21 0.644 -3.325 -5.708 1.00 0.00 C ATOM 304 O ILE A 21 -0.424 -2.837 -5.339 1.00 0.00 O ATOM 305 CB ILE A 21 0.042 -5.632 -6.446 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.605 -7.045 -6.614 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.083 -4.942 -7.796 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.242 -7.931 -7.500 1.00 0.00 C ATOM 0 H ILE A 21 -0.224 -5.183 -3.799 1.00 0.00 H new ATOM 0 HA ILE A 21 1.984 -5.004 -5.745 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.952 -5.707 -6.005 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.609 -6.980 -7.033 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.698 -7.509 -5.632 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.720 -5.537 -8.451 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.524 -3.954 -7.660 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.905 -4.840 -8.245 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.217 -8.917 -7.574 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.240 -8.027 -7.072 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.315 -7.489 -8.494 1.00 0.00 H new ATOM 320 N ALA A 22 1.597 -2.613 -6.301 1.00 0.00 N ATOM 321 CA ALA A 22 1.438 -1.187 -6.558 1.00 0.00 C ATOM 322 C ALA A 22 0.080 -0.891 -7.185 1.00 0.00 C ATOM 323 O ALA A 22 -0.285 -1.473 -8.207 1.00 0.00 O ATOM 324 CB ALA A 22 2.558 -0.685 -7.458 1.00 0.00 C ATOM 0 H ALA A 22 2.488 -3.001 -6.612 1.00 0.00 H new ATOM 0 HA ALA A 22 1.491 -0.662 -5.604 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.427 0.381 -7.642 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.519 -0.854 -6.972 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.532 -1.222 -8.406 1.00 0.00 H new ATOM 330 N THR A 23 -0.666 0.019 -6.567 1.00 0.00 N ATOM 331 CA THR A 23 -1.985 0.391 -7.063 1.00 0.00 C ATOM 332 C THR A 23 -2.277 1.863 -6.798 1.00 0.00 C ATOM 333 O THR A 23 -1.828 2.425 -5.799 1.00 0.00 O ATOM 334 CB THR A 23 -3.091 -0.465 -6.417 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.326 -0.279 -7.116 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.272 -0.097 -4.952 1.00 0.00 C ATOM 0 H THR A 23 -0.379 0.512 -5.722 1.00 0.00 H new ATOM 0 HA THR A 23 -1.980 0.212 -8.138 1.00 0.00 H new ATOM 0 HB THR A 23 -2.793 -1.512 -6.479 1.00 0.00 H new ATOM 0 HG1 THR A 23 -5.023 -0.828 -6.700 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.058 -0.714 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.338 -0.267 -4.416 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.550 0.954 -4.872 1.00 0.00 H new ATOM 344 N PHE A 24 -3.034 2.484 -7.697 1.00 0.00 N ATOM 345 CA PHE A 24 -3.385 3.893 -7.559 1.00 0.00 C ATOM 346 C PHE A 24 -4.697 4.053 -6.796 1.00 0.00 C ATOM 347 O PHE A 24 -5.755 3.628 -7.261 1.00 0.00 O ATOM 348 CB PHE A 24 -3.500 4.548 -8.938 1.00 0.00 C ATOM 349 CG PHE A 24 -3.532 6.049 -8.886 1.00 0.00 C ATOM 350 CD1 PHE A 24 -2.356 6.780 -8.897 1.00 0.00 C ATOM 351 CD2 PHE A 24 -4.738 6.728 -8.827 1.00 0.00 C ATOM 352 CE1 PHE A 24 -2.381 8.162 -8.850 1.00 0.00 C ATOM 353 CE2 PHE A 24 -4.770 8.109 -8.781 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.590 8.827 -8.792 1.00 0.00 C ATOM 0 H PHE A 24 -3.416 2.034 -8.529 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.594 4.387 -6.995 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.658 4.231 -9.554 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.405 4.190 -9.428 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.408 6.265 -8.943 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.664 6.172 -8.817 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -1.457 8.720 -8.859 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -5.717 8.626 -8.736 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.613 9.906 -8.755 1.00 0.00 H new ATOM 436 N PHE A 30 -8.268 4.029 3.989 1.00 0.00 N ATOM 437 CA PHE A 30 -7.728 3.928 5.341 1.00 0.00 C ATOM 438 C PHE A 30 -6.549 2.961 5.385 1.00 0.00 C ATOM 439 O PHE A 30 -6.576 1.902 4.756 1.00 0.00 O ATOM 440 CB PHE A 30 -8.815 3.470 6.314 1.00 0.00 C ATOM 441 CG PHE A 30 -8.396 3.535 7.755 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.165 4.757 8.368 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.233 2.377 8.496 1.00 0.00 C ATOM 444 CE1 PHE A 30 -7.777 4.819 9.693 1.00 0.00 C ATOM 445 CE2 PHE A 30 -7.847 2.433 9.822 1.00 0.00 C ATOM 446 CZ PHE A 30 -7.620 3.656 10.422 1.00 0.00 C ATOM 0 HA PHE A 30 -7.376 4.915 5.640 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.701 4.089 6.173 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.100 2.446 6.073 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.290 5.670 7.804 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.410 1.418 8.032 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.597 5.777 10.159 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.723 1.522 10.388 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.320 3.703 11.459 1.00 0.00 H new ATOM 456 N CYS A 31 -5.514 3.333 6.131 1.00 0.00 N ATOM 457 CA CYS A 31 -4.324 2.500 6.257 1.00 0.00 C ATOM 458 C CYS A 31 -4.442 1.563 7.456 1.00 0.00 C ATOM 459 O CYS A 31 -5.285 1.759 8.331 1.00 0.00 O ATOM 460 CB CYS A 31 -3.077 3.375 6.401 1.00 0.00 C ATOM 461 SG CYS A 31 -1.508 2.452 6.319 1.00 0.00 S ATOM 0 H CYS A 31 -5.475 4.206 6.657 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.235 1.897 5.353 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.083 4.130 5.615 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.126 3.904 7.353 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.610 3.176 5.720 1.00 0.00 H new ATOM 466 N SER A 32 -3.589 0.543 7.489 1.00 0.00 N ATOM 467 CA SER A 32 -3.599 -0.428 8.577 1.00 0.00 C ATOM 468 C SER A 32 -2.397 -0.226 9.495 1.00 0.00 C ATOM 469 O SER A 32 -2.505 -0.357 10.714 1.00 0.00 O ATOM 470 CB SER A 32 -3.596 -1.851 8.018 1.00 0.00 C ATOM 471 OG SER A 32 -3.530 -2.808 9.062 1.00 0.00 O ATOM 0 H SER A 32 -2.882 0.368 6.774 1.00 0.00 H new ATOM 0 HA SER A 32 -4.508 -0.277 9.159 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.497 -2.015 7.426 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.746 -1.980 7.347 1.00 0.00 H new ATOM 0 HG SER A 32 -3.531 -3.710 8.679 1.00 0.00 H new ATOM 477 N VAL A 33 -1.253 0.093 8.900 1.00 0.00 N ATOM 478 CA VAL A 33 -0.030 0.313 9.663 1.00 0.00 C ATOM 479 C VAL A 33 -0.099 1.620 10.446 1.00 0.00 C ATOM 480 O VAL A 33 -0.169 1.617 11.675 1.00 0.00 O ATOM 481 CB VAL A 33 1.206 0.343 8.745 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.417 0.878 9.497 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.487 -1.043 8.184 1.00 0.00 C ATOM 0 H VAL A 33 -1.147 0.205 7.892 1.00 0.00 H new ATOM 0 HA VAL A 33 0.063 -0.521 10.359 1.00 0.00 H new ATOM 0 HB VAL A 33 1.001 1.013 7.910 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.281 0.892 8.833 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.211 1.890 9.846 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.627 0.236 10.352 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.364 -1.003 7.538 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.672 -1.737 9.004 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.627 -1.384 7.608 1.00 0.00 H new ATOM 493 N CYS A 34 -0.081 2.737 9.726 1.00 0.00 N ATOM 494 CA CYS A 34 -0.141 4.052 10.352 1.00 0.00 C ATOM 495 C CYS A 34 -1.585 4.446 10.650 1.00 0.00 C ATOM 496 O CYS A 34 -1.846 5.293 11.505 1.00 0.00 O ATOM 497 CB CYS A 34 0.509 5.101 9.448 1.00 0.00 C ATOM 498 SG CYS A 34 -0.465 5.509 7.963 1.00 0.00 S ATOM 0 H CYS A 34 -0.025 2.757 8.708 1.00 0.00 H new ATOM 0 HA CYS A 34 0.407 4.004 11.293 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.671 6.012 10.025 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.490 4.741 9.138 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.819 4.412 7.362 1.00 0.00 H new ATOM 503 N LYS A 35 -2.520 3.826 9.939 1.00 0.00 N ATOM 504 CA LYS A 35 -3.939 4.110 10.127 1.00 0.00 C ATOM 505 C LYS A 35 -4.251 5.565 9.794 1.00 0.00 C ATOM 506 O LYS A 35 -5.075 6.199 10.452 1.00 0.00 O ATOM 507 CB LYS A 35 -4.355 3.804 11.568 1.00 0.00 C ATOM 508 CG LYS A 35 -4.369 2.321 11.895 1.00 0.00 C ATOM 509 CD LYS A 35 -4.434 2.082 13.394 1.00 0.00 C ATOM 510 CE LYS A 35 -5.105 0.756 13.718 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.589 0.847 13.624 1.00 0.00 N ATOM 0 H LYS A 35 -2.322 3.123 9.227 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.505 3.471 9.449 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.673 4.311 12.250 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.348 4.216 11.746 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.225 1.849 11.413 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.474 1.849 11.489 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.426 2.092 13.809 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.983 2.895 13.870 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.744 -0.011 13.032 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.823 0.443 14.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.009 -0.077 13.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.936 1.560 14.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.859 1.121 12.658 1.00 0.00 H new ATOM 676 N GLY A 45 0.484 4.150 -3.204 1.00 0.00 N ATOM 677 CA GLY A 45 0.901 3.300 -2.104 1.00 0.00 C ATOM 678 C GLY A 45 0.950 1.835 -2.489 1.00 0.00 C ATOM 679 O GLY A 45 1.419 1.487 -3.573 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.886 3.615 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.214 3.430 -1.268 1.00 0.00 H new ATOM 683 N TYR A 46 0.467 0.974 -1.601 1.00 0.00 N ATOM 684 CA TYR A 46 0.462 -0.462 -1.853 1.00 0.00 C ATOM 685 C TYR A 46 -0.826 -1.100 -1.340 1.00 0.00 C ATOM 686 O TYR A 46 -1.391 -0.667 -0.336 1.00 0.00 O ATOM 687 CB TYR A 46 1.671 -1.122 -1.187 1.00 0.00 C ATOM 688 CG TYR A 46 2.997 -0.665 -1.751 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.180 -0.527 -3.121 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.067 -0.371 -0.915 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.390 -0.111 -3.642 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.280 0.046 -1.426 1.00 0.00 C ATOM 693 CZ TYR A 46 5.437 0.175 -2.791 1.00 0.00 C ATOM 694 OH TYR A 46 6.644 0.591 -3.305 1.00 0.00 O ATOM 0 H TYR A 46 0.074 1.245 -0.700 1.00 0.00 H new ATOM 0 HA TYR A 46 0.519 -0.617 -2.930 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.648 -0.909 -0.118 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.591 -2.203 -1.299 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.362 -0.749 -3.791 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.948 -0.470 0.154 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.515 -0.010 -4.710 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.101 0.270 -0.761 1.00 0.00 H new ATOM 0 HH TYR A 46 6.493 1.076 -4.143 1.00 0.00 H new ATOM 704 N LYS A 47 -1.284 -2.134 -2.038 1.00 0.00 N ATOM 705 CA LYS A 47 -2.504 -2.835 -1.655 1.00 0.00 C ATOM 706 C LYS A 47 -2.404 -4.321 -1.987 1.00 0.00 C ATOM 707 O LYS A 47 -2.335 -4.703 -3.156 1.00 0.00 O ATOM 708 CB LYS A 47 -3.713 -2.223 -2.365 1.00 0.00 C ATOM 709 CG LYS A 47 -4.973 -3.064 -2.256 1.00 0.00 C ATOM 710 CD LYS A 47 -6.214 -2.255 -2.594 1.00 0.00 C ATOM 711 CE LYS A 47 -7.444 -2.796 -1.880 1.00 0.00 C ATOM 712 NZ LYS A 47 -8.543 -1.794 -1.833 1.00 0.00 N ATOM 0 H LYS A 47 -0.829 -2.505 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.632 -2.729 -0.578 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.908 -1.236 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.471 -2.081 -3.418 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.900 -3.919 -2.929 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.060 -3.461 -1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.058 -1.213 -2.314 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.380 -2.274 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.793 -3.695 -2.389 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.175 -3.088 -0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -9.363 -2.201 -1.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.218 -0.946 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.817 -1.534 -2.802 1.00 0.00 H new ATOM 726 N CYS A 48 -2.398 -5.155 -0.952 1.00 0.00 N ATOM 727 CA CYS A 48 -2.308 -6.598 -1.134 1.00 0.00 C ATOM 728 C CYS A 48 -3.550 -7.137 -1.838 1.00 0.00 C ATOM 729 O CYS A 48 -4.671 -6.974 -1.354 1.00 0.00 O ATOM 730 CB CYS A 48 -2.134 -7.293 0.218 1.00 0.00 C ATOM 731 SG CYS A 48 -1.845 -9.088 0.100 1.00 0.00 S ATOM 0 H CYS A 48 -2.454 -4.855 0.021 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.439 -6.807 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.297 -6.835 0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.025 -7.118 0.822 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.198 -9.493 1.152 1.00 0.00 H new ATOM 736 N ARG A 49 -3.343 -7.778 -2.983 1.00 0.00 N ATOM 737 CA ARG A 49 -4.445 -8.340 -3.755 1.00 0.00 C ATOM 738 C ARG A 49 -4.889 -9.679 -3.173 1.00 0.00 C ATOM 739 O ARG A 49 -5.613 -10.437 -3.819 1.00 0.00 O ATOM 740 CB ARG A 49 -4.033 -8.518 -5.217 1.00 0.00 C ATOM 741 CG ARG A 49 -2.689 -9.208 -5.391 1.00 0.00 C ATOM 742 CD ARG A 49 -2.639 -10.012 -6.681 1.00 0.00 C ATOM 743 NE ARG A 49 -3.630 -11.084 -6.698 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.742 -11.967 -7.682 1.00 0.00 C ATOM 745 NH1 ARG A 49 -2.927 -11.907 -8.727 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.669 -12.914 -7.626 1.00 0.00 N ATOM 0 H ARG A 49 -2.422 -7.921 -3.397 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.283 -7.645 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.799 -9.097 -5.734 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -3.995 -7.540 -5.697 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.894 -8.463 -5.394 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.504 -9.867 -4.543 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.809 -9.348 -7.528 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.643 -10.437 -6.804 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.272 -11.158 -5.909 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -2.212 -11.181 -8.775 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.015 -12.587 -9.482 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.298 -12.965 -6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.753 -13.591 -8.384 1.00 0.00 H new ATOM 760 N GLN A 50 -4.450 -9.962 -1.952 1.00 0.00 N ATOM 761 CA GLN A 50 -4.801 -11.210 -1.284 1.00 0.00 C ATOM 762 C GLN A 50 -5.734 -10.953 -0.105 1.00 0.00 C ATOM 763 O GLN A 50 -6.809 -11.547 -0.008 1.00 0.00 O ATOM 764 CB GLN A 50 -3.540 -11.930 -0.805 1.00 0.00 C ATOM 765 CG GLN A 50 -2.482 -12.087 -1.884 1.00 0.00 C ATOM 766 CD GLN A 50 -2.676 -13.341 -2.714 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.127 -14.397 -2.401 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.461 -13.230 -3.779 1.00 0.00 N ATOM 0 H GLN A 50 -3.851 -9.345 -1.404 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.320 -11.843 -2.003 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.113 -11.379 0.033 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.815 -12.916 -0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.504 -11.216 -2.539 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.496 -12.112 -1.420 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.896 -12.334 -4.001 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.629 -14.040 -4.375 1.00 0.00 H new ATOM 777 N CYS A 51 -5.316 -10.064 0.791 1.00 0.00 N ATOM 778 CA CYS A 51 -6.112 -9.728 1.965 1.00 0.00 C ATOM 779 C CYS A 51 -6.716 -8.332 1.831 1.00 0.00 C ATOM 780 O CYS A 51 -7.535 -7.919 2.649 1.00 0.00 O ATOM 781 CB CYS A 51 -5.253 -9.806 3.229 1.00 0.00 C ATOM 782 SG CYS A 51 -3.755 -8.773 3.174 1.00 0.00 S ATOM 0 H CYS A 51 -4.430 -9.563 0.726 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.925 -10.450 2.042 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.857 -9.506 4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.960 -10.843 3.393 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.132 -8.972 2.051 1.00 0.00 H new ATOM 787 N ASN A 52 -6.303 -7.612 0.794 1.00 0.00 N ATOM 788 CA ASN A 52 -6.802 -6.263 0.553 1.00 0.00 C ATOM 789 C ASN A 52 -6.322 -5.304 1.637 1.00 0.00 C ATOM 790 O ASN A 52 -7.097 -4.504 2.160 1.00 0.00 O ATOM 791 CB ASN A 52 -8.331 -6.265 0.497 1.00 0.00 C ATOM 792 CG ASN A 52 -8.886 -7.541 -0.105 1.00 0.00 C ATOM 793 OD1 ASN A 52 -8.324 -8.089 -1.053 1.00 0.00 O ATOM 794 ND2 ASN A 52 -9.997 -8.020 0.444 1.00 0.00 N ATOM 0 H ASN A 52 -5.624 -7.940 0.107 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.411 -5.923 -0.406 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.729 -6.139 1.504 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.671 -5.412 -0.090 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -10.418 -8.875 0.081 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -10.429 -7.533 1.229 1.00 0.00 H new ATOM 801 N ALA A 53 -5.038 -5.390 1.969 1.00 0.00 N ATOM 802 CA ALA A 53 -4.454 -4.528 2.990 1.00 0.00 C ATOM 803 C ALA A 53 -3.707 -3.358 2.358 1.00 0.00 C ATOM 804 O ALA A 53 -2.573 -3.505 1.906 1.00 0.00 O ATOM 805 CB ALA A 53 -3.521 -5.329 3.886 1.00 0.00 C ATOM 0 H ALA A 53 -4.383 -6.047 1.546 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.264 -4.124 3.596 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.092 -4.673 4.644 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.081 -6.128 4.372 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.721 -5.761 3.285 1.00 0.00 H new ATOM 811 N ALA A 54 -4.353 -2.196 2.331 1.00 0.00 N ATOM 812 CA ALA A 54 -3.750 -1.001 1.756 1.00 0.00 C ATOM 813 C ALA A 54 -2.867 -0.286 2.774 1.00 0.00 C ATOM 814 O ALA A 54 -3.312 0.039 3.875 1.00 0.00 O ATOM 815 CB ALA A 54 -4.829 -0.061 1.239 1.00 0.00 C ATOM 0 H ALA A 54 -5.294 -2.058 2.701 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.121 -1.309 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.364 0.827 0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.416 -0.567 0.472 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.482 0.231 2.062 1.00 0.00 H new ATOM 821 N ILE A 55 -1.614 -0.047 2.400 1.00 0.00 N ATOM 822 CA ILE A 55 -0.670 0.628 3.282 1.00 0.00 C ATOM 823 C ILE A 55 0.217 1.592 2.501 1.00 0.00 C ATOM 824 O ILE A 55 0.201 1.609 1.270 1.00 0.00 O ATOM 825 CB ILE A 55 0.221 -0.380 4.031 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.244 -0.997 3.075 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.631 -1.464 4.674 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.196 -1.962 3.749 1.00 0.00 C ATOM 0 H ILE A 55 -1.230 -0.311 1.493 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.260 1.187 4.008 1.00 0.00 H new ATOM 0 HB ILE A 55 0.759 0.148 4.819 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.715 -1.518 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.820 -0.198 2.607 1.00 0.00 H new ATOM 0 HG21 ILE A 55 0.013 -2.169 5.200 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.325 -1.010 5.381 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.192 -1.991 3.902 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.893 -2.361 3.012 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.752 -1.440 4.528 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.630 -2.781 4.193 1.00 0.00 H new ATOM 840 N HIS A 56 0.992 2.392 3.227 1.00 0.00 N ATOM 841 CA HIS A 56 1.889 3.358 2.602 1.00 0.00 C ATOM 842 C HIS A 56 3.215 2.704 2.223 1.00 0.00 C ATOM 843 O HIS A 56 3.626 1.715 2.831 1.00 0.00 O ATOM 844 CB HIS A 56 2.139 4.536 3.544 1.00 0.00 C ATOM 845 CG HIS A 56 0.916 5.360 3.812 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.068 4.978 4.699 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.523 6.551 3.306 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.015 5.898 4.725 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.680 6.863 3.889 1.00 0.00 N ATOM 0 H HIS A 56 1.017 2.391 4.247 1.00 0.00 H new ATOM 0 HA HIS A 56 1.412 3.724 1.693 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.527 4.158 4.490 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.911 5.175 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.056 7.146 2.579 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.911 5.866 5.327 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.227 7.704 3.706 1.00 0.00 H new ATOM 857 N LYS A 57 3.877 3.262 1.216 1.00 0.00 N ATOM 858 CA LYS A 57 5.156 2.733 0.756 1.00 0.00 C ATOM 859 C LYS A 57 6.148 2.628 1.910 1.00 0.00 C ATOM 860 O LYS A 57 6.999 1.739 1.932 1.00 0.00 O ATOM 861 CB LYS A 57 5.732 3.625 -0.347 1.00 0.00 C ATOM 862 CG LYS A 57 6.769 2.928 -1.212 1.00 0.00 C ATOM 863 CD LYS A 57 7.709 3.925 -1.867 1.00 0.00 C ATOM 864 CE LYS A 57 8.667 3.238 -2.829 1.00 0.00 C ATOM 865 NZ LYS A 57 9.173 4.175 -3.871 1.00 0.00 N ATOM 0 H LYS A 57 3.550 4.080 0.703 1.00 0.00 H new ATOM 0 HA LYS A 57 4.985 1.734 0.355 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.918 3.976 -0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.184 4.506 0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.344 2.231 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.267 2.340 -1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.129 4.676 -2.404 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.277 4.450 -1.099 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.508 2.826 -2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.161 2.400 -3.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.822 3.669 -4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.373 4.549 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.678 4.962 -3.415 1.00 0.00 H new ATOM 879 N LYS A 58 6.032 3.539 2.870 1.00 0.00 N ATOM 880 CA LYS A 58 6.917 3.549 4.029 1.00 0.00 C ATOM 881 C LYS A 58 6.381 2.637 5.128 1.00 0.00 C ATOM 882 O LYS A 58 7.141 2.127 5.951 1.00 0.00 O ATOM 883 CB LYS A 58 7.074 4.974 4.564 1.00 0.00 C ATOM 884 CG LYS A 58 5.794 5.550 5.146 1.00 0.00 C ATOM 885 CD LYS A 58 6.023 6.931 5.737 1.00 0.00 C ATOM 886 CE LYS A 58 4.711 7.665 5.963 1.00 0.00 C ATOM 887 NZ LYS A 58 4.034 7.220 7.213 1.00 0.00 N ATOM 0 H LYS A 58 5.332 4.281 2.868 1.00 0.00 H new ATOM 0 HA LYS A 58 7.892 3.177 3.715 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.848 4.982 5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.419 5.620 3.757 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.033 5.608 4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.411 4.882 5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.557 6.839 6.683 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.657 7.514 5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.899 8.737 6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.050 7.497 5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 3.143 7.744 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 3.831 6.202 7.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 4.654 7.403 8.028 1.00 0.00 H new ATOM 901 N CYS A 59 5.067 2.435 5.136 1.00 0.00 N ATOM 902 CA CYS A 59 4.430 1.584 6.133 1.00 0.00 C ATOM 903 C CYS A 59 4.782 0.117 5.902 1.00 0.00 C ATOM 904 O CYS A 59 4.590 -0.724 6.780 1.00 0.00 O ATOM 905 CB CYS A 59 2.911 1.766 6.094 1.00 0.00 C ATOM 906 SG CYS A 59 2.317 3.245 6.976 1.00 0.00 S ATOM 0 H CYS A 59 4.423 2.850 4.462 1.00 0.00 H new ATOM 0 HA CYS A 59 4.800 1.879 7.115 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.589 1.822 5.054 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.439 0.884 6.527 1.00 0.00 H new ATOM 0 HG CYS A 59 1.479 3.892 6.222 1.00 0.00 H new ATOM 911 N ILE A 60 5.301 -0.182 4.715 1.00 0.00 N ATOM 912 CA ILE A 60 5.682 -1.545 4.370 1.00 0.00 C ATOM 913 C ILE A 60 6.827 -2.035 5.249 1.00 0.00 C ATOM 914 O ILE A 60 6.852 -3.194 5.666 1.00 0.00 O ATOM 915 CB ILE A 60 6.100 -1.656 2.891 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.799 -3.057 2.357 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.577 -1.329 2.734 1.00 0.00 C ATOM 918 CD1 ILE A 60 6.035 -3.201 0.869 1.00 0.00 C ATOM 0 H ILE A 60 5.467 0.502 3.977 1.00 0.00 H new ATOM 0 HA ILE A 60 4.805 -2.170 4.539 1.00 0.00 H new ATOM 0 HB ILE A 60 5.524 -0.936 2.310 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.420 -3.780 2.887 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.761 -3.306 2.578 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.858 -1.411 1.684 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.764 -0.313 3.081 1.00 0.00 H new ATOM 0 HG23 ILE A 60 8.169 -2.028 3.324 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.801 -4.220 0.560 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.395 -2.503 0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 60 7.079 -2.984 0.644 1.00 0.00 H new ATOM 930 N ASP A 61 7.773 -1.146 5.529 1.00 0.00 N ATOM 931 CA ASP A 61 8.921 -1.487 6.362 1.00 0.00 C ATOM 932 C ASP A 61 8.550 -1.447 7.841 1.00 0.00 C ATOM 933 O ASP A 61 9.391 -1.680 8.709 1.00 0.00 O ATOM 934 CB ASP A 61 10.079 -0.527 6.087 1.00 0.00 C ATOM 935 CG ASP A 61 10.435 -0.454 4.615 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.663 -1.520 4.006 1.00 0.00 O ATOM 937 OD2 ASP A 61 10.485 0.669 4.072 1.00 0.00 O ATOM 0 H ASP A 61 7.768 -0.183 5.192 1.00 0.00 H new ATOM 0 HA ASP A 61 9.233 -2.501 6.112 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.814 0.468 6.443 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.954 -0.846 6.654 1.00 0.00 H new ATOM 942 N LYS A 62 7.286 -1.148 8.121 1.00 0.00 N ATOM 943 CA LYS A 62 6.802 -1.078 9.494 1.00 0.00 C ATOM 944 C LYS A 62 5.995 -2.321 9.852 1.00 0.00 C ATOM 945 O LYS A 62 6.068 -2.818 10.976 1.00 0.00 O ATOM 946 CB LYS A 62 5.944 0.174 9.690 1.00 0.00 C ATOM 947 CG LYS A 62 6.714 1.472 9.523 1.00 0.00 C ATOM 948 CD LYS A 62 7.616 1.743 10.717 1.00 0.00 C ATOM 949 CE LYS A 62 7.856 3.233 10.907 1.00 0.00 C ATOM 950 NZ LYS A 62 6.678 3.911 11.516 1.00 0.00 N ATOM 0 H LYS A 62 6.578 -0.950 7.414 1.00 0.00 H new ATOM 0 HA LYS A 62 7.667 -1.026 10.155 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.121 0.155 8.976 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.502 0.149 10.686 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.315 1.425 8.615 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.014 2.298 9.400 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.163 1.328 11.618 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.570 1.235 10.577 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.729 3.382 11.542 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.080 3.691 9.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.927 4.892 11.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.888 3.908 10.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.395 3.406 12.380 1.00 0.00 H new ATOM 964 N ILE A 63 5.227 -2.820 8.888 1.00 0.00 N ATOM 965 CA ILE A 63 4.409 -4.007 9.102 1.00 0.00 C ATOM 966 C ILE A 63 5.115 -5.005 10.013 1.00 0.00 C ATOM 967 O ILE A 63 6.338 -5.147 9.966 1.00 0.00 O ATOM 968 CB ILE A 63 4.065 -4.701 7.769 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.227 -3.771 6.889 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.325 -6.005 8.028 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.864 -4.375 5.549 1.00 0.00 C ATOM 0 H ILE A 63 5.155 -2.421 7.952 1.00 0.00 H new ATOM 0 HA ILE A 63 3.487 -3.673 9.578 1.00 0.00 H new ATOM 0 HB ILE A 63 4.992 -4.931 7.243 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.312 -3.508 7.420 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.778 -2.845 6.724 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.089 -6.484 7.078 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.954 -6.668 8.622 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.402 -5.798 8.570 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.270 -3.662 4.977 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.774 -4.613 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.286 -5.286 5.705 1.00 0.00 H new