USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=12 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= -0.166 X(o=0.94,f=0.66) USER MOD Set 1.2: A 48 CYS SG : rot 152:sc= 0.238 USER MOD Set 1.3: A 51 CYS SG : rot -54:sc= 0.869 USER MOD Set 2.1: A 31 CYS SG : rot -165:sc= -0.93 USER MOD Set 2.2: A 34 CYS SG : rot -98:sc= -1.33 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -1.89 K(o=-4.5,f=-7.4) USER MOD Set 2.4: A 59 CYS SG : rot -60:sc= -0.384 USER MOD Set 3.1: A 13 HIS : no HD1:sc= -3.16! K(o=-3.4!,f=-1.3) USER MOD Set 3.2: A 46 TYR OH : rot 30:sc= -0.216 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+ 166:sc= -0.052 (180deg=-0.269) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 52 ASN : amide:sc= -1.17 X(o=-1.2,f=-1.5!) USER MOD Single : A 57 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0488) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.014 -7.823 -7.982 1.00 0.00 N ATOM 138 CA ILE A 12 4.463 -8.104 -6.662 1.00 0.00 C ATOM 139 C ILE A 12 5.555 -8.089 -5.597 1.00 0.00 C ATOM 140 O ILE A 12 6.676 -8.538 -5.836 1.00 0.00 O ATOM 141 CB ILE A 12 3.747 -9.467 -6.628 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.844 -9.623 -7.853 1.00 0.00 C ATOM 143 CG2 ILE A 12 2.941 -9.609 -5.347 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.077 -10.926 -7.875 1.00 0.00 C ATOM 0 HA ILE A 12 3.739 -7.318 -6.449 1.00 0.00 H new ATOM 0 HB ILE A 12 4.498 -10.257 -6.651 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.137 -8.794 -7.881 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.453 -9.554 -8.754 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.441 -10.577 -5.337 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.608 -9.537 -4.488 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.196 -8.815 -5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.458 -10.969 -8.771 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.778 -11.761 -7.878 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.442 -10.989 -6.992 1.00 0.00 H new ATOM 156 N HIS A 13 5.219 -7.570 -4.420 1.00 0.00 N ATOM 157 CA HIS A 13 6.169 -7.499 -3.316 1.00 0.00 C ATOM 158 C HIS A 13 5.900 -8.599 -2.295 1.00 0.00 C ATOM 159 O HIS A 13 4.930 -8.535 -1.539 1.00 0.00 O ATOM 160 CB HIS A 13 6.097 -6.129 -2.639 1.00 0.00 C ATOM 161 CG HIS A 13 6.055 -4.986 -3.605 1.00 0.00 C ATOM 162 ND1 HIS A 13 6.823 -3.850 -3.460 1.00 0.00 N ATOM 163 CD2 HIS A 13 5.333 -4.808 -4.736 1.00 0.00 C ATOM 164 CE1 HIS A 13 6.573 -3.022 -4.459 1.00 0.00 C ATOM 165 NE2 HIS A 13 5.673 -3.579 -5.248 1.00 0.00 N ATOM 0 H HIS A 13 4.296 -7.192 -4.207 1.00 0.00 H new ATOM 0 HA HIS A 13 7.170 -7.642 -3.722 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.211 -6.092 -2.006 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.961 -6.010 -1.985 1.00 0.00 H new ATOM 0 HD2 HIS A 13 4.622 -5.503 -5.158 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.028 -2.053 -4.605 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.292 -3.165 -6.099 1.00 0.00 H new ATOM 173 N TYR A 14 6.763 -9.608 -2.278 1.00 0.00 N ATOM 174 CA TYR A 14 6.616 -10.725 -1.351 1.00 0.00 C ATOM 175 C TYR A 14 7.110 -10.346 0.042 1.00 0.00 C ATOM 176 O TYR A 14 7.905 -11.064 0.647 1.00 0.00 O ATOM 177 CB TYR A 14 7.385 -11.945 -1.863 1.00 0.00 C ATOM 178 CG TYR A 14 6.974 -12.380 -3.251 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.641 -12.618 -3.561 1.00 0.00 C ATOM 180 CD2 TYR A 14 7.921 -12.554 -4.254 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.262 -13.018 -4.827 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.550 -12.952 -5.524 1.00 0.00 C ATOM 183 CZ TYR A 14 6.220 -13.184 -5.805 1.00 0.00 C ATOM 184 OH TYR A 14 5.846 -13.580 -7.069 1.00 0.00 O ATOM 0 H TYR A 14 7.572 -9.676 -2.895 1.00 0.00 H new ATOM 0 HA TYR A 14 5.557 -10.973 -1.286 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.451 -11.718 -1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.236 -12.775 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.888 -12.488 -2.798 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.964 -12.375 -4.037 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.221 -13.200 -5.050 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.298 -13.081 -6.293 1.00 0.00 H new ATOM 0 HH TYR A 14 6.640 -13.649 -7.639 1.00 0.00 H new ATOM 194 N ILE A 15 6.631 -9.212 0.543 1.00 0.00 N ATOM 195 CA ILE A 15 7.021 -8.738 1.865 1.00 0.00 C ATOM 196 C ILE A 15 6.144 -9.351 2.951 1.00 0.00 C ATOM 197 O ILE A 15 4.947 -9.566 2.751 1.00 0.00 O ATOM 198 CB ILE A 15 6.938 -7.203 1.959 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.259 -6.571 1.518 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.588 -6.777 3.377 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.296 -6.211 0.049 1.00 0.00 C ATOM 0 H ILE A 15 5.973 -8.605 0.054 1.00 0.00 H new ATOM 0 HA ILE A 15 8.054 -9.048 2.019 1.00 0.00 H new ATOM 0 HB ILE A 15 6.150 -6.855 1.291 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.438 -5.672 2.109 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.073 -7.262 1.735 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.533 -5.690 3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.624 -7.202 3.657 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.356 -7.134 4.064 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.262 -5.768 -0.193 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.149 -7.110 -0.550 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.503 -5.496 -0.170 1.00 0.00 H new ATOM 213 N LYS A 16 6.744 -9.629 4.103 1.00 0.00 N ATOM 214 CA LYS A 16 6.017 -10.215 5.223 1.00 0.00 C ATOM 215 C LYS A 16 5.047 -11.289 4.741 1.00 0.00 C ATOM 216 O LYS A 16 3.973 -11.469 5.313 1.00 0.00 O ATOM 217 CB LYS A 16 5.256 -9.130 5.986 1.00 0.00 C ATOM 218 CG LYS A 16 6.159 -8.094 6.634 1.00 0.00 C ATOM 219 CD LYS A 16 6.811 -8.634 7.895 1.00 0.00 C ATOM 220 CE LYS A 16 7.892 -7.695 8.409 1.00 0.00 C ATOM 221 NZ LYS A 16 8.868 -8.399 9.286 1.00 0.00 N ATOM 0 H LYS A 16 7.733 -9.458 4.286 1.00 0.00 H new ATOM 0 HA LYS A 16 6.742 -10.680 5.891 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.573 -8.627 5.301 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.645 -9.600 6.757 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.930 -7.789 5.927 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.578 -7.204 6.876 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.053 -8.775 8.666 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.245 -9.613 7.691 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.418 -7.250 7.564 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.430 -6.878 8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 9.588 -7.725 9.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 8.371 -8.802 10.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 9.328 -9.163 8.750 1.00 0.00 H new ATOM 235 N ASN A 17 5.435 -11.999 3.686 1.00 0.00 N ATOM 236 CA ASN A 17 4.598 -13.055 3.128 1.00 0.00 C ATOM 237 C ASN A 17 3.300 -12.483 2.568 1.00 0.00 C ATOM 238 O ASN A 17 2.228 -13.067 2.733 1.00 0.00 O ATOM 239 CB ASN A 17 4.286 -14.106 4.197 1.00 0.00 C ATOM 240 CG ASN A 17 5.304 -15.230 4.216 1.00 0.00 C ATOM 241 OD1 ASN A 17 6.491 -15.005 4.448 1.00 0.00 O ATOM 242 ND2 ASN A 17 4.841 -16.451 3.970 1.00 0.00 N ATOM 0 H ASN A 17 6.322 -11.862 3.201 1.00 0.00 H new ATOM 0 HA ASN A 17 5.147 -13.526 2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.258 -13.628 5.176 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.294 -14.521 4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.478 -17.247 3.969 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.848 -16.592 3.783 1.00 0.00 H new ATOM 249 N HIS A 18 3.403 -11.337 1.903 1.00 0.00 N ATOM 250 CA HIS A 18 2.238 -10.685 1.316 1.00 0.00 C ATOM 251 C HIS A 18 2.398 -10.540 -0.194 1.00 0.00 C ATOM 252 O HIS A 18 3.432 -10.902 -0.754 1.00 0.00 O ATOM 253 CB HIS A 18 2.021 -9.312 1.953 1.00 0.00 C ATOM 254 CG HIS A 18 1.286 -9.365 3.257 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.087 -9.279 3.351 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.743 -9.497 4.525 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.443 -9.354 4.621 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.647 -9.487 5.353 1.00 0.00 N ATOM 0 H HIS A 18 4.282 -10.840 1.757 1.00 0.00 H new ATOM 0 HA HIS A 18 1.366 -11.310 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.989 -8.837 2.110 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.466 -8.682 1.258 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.775 -9.592 4.828 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.455 -9.313 4.997 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.672 -9.569 6.369 1.00 0.00 H new ATOM 266 N GLU A 19 1.369 -10.009 -0.845 1.00 0.00 N ATOM 267 CA GLU A 19 1.397 -9.817 -2.291 1.00 0.00 C ATOM 268 C GLU A 19 1.184 -8.350 -2.650 1.00 0.00 C ATOM 269 O GLU A 19 0.708 -8.029 -3.740 1.00 0.00 O ATOM 270 CB GLU A 19 0.326 -10.680 -2.962 1.00 0.00 C ATOM 271 CG GLU A 19 0.793 -12.088 -3.287 1.00 0.00 C ATOM 272 CD GLU A 19 1.067 -12.913 -2.045 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.474 -12.610 -0.989 1.00 0.00 O ATOM 274 OE2 GLU A 19 1.874 -13.864 -2.129 1.00 0.00 O ATOM 0 H GLU A 19 0.506 -9.704 -0.395 1.00 0.00 H new ATOM 0 HA GLU A 19 2.379 -10.121 -2.654 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.544 -10.737 -2.308 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.003 -10.192 -3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.035 -12.588 -3.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.699 -12.036 -3.891 1.00 0.00 H new ATOM 281 N PHE A 20 1.538 -7.463 -1.726 1.00 0.00 N ATOM 282 CA PHE A 20 1.384 -6.029 -1.943 1.00 0.00 C ATOM 283 C PHE A 20 1.715 -5.660 -3.387 1.00 0.00 C ATOM 284 O PHE A 20 2.873 -5.715 -3.802 1.00 0.00 O ATOM 285 CB PHE A 20 2.284 -5.247 -0.985 1.00 0.00 C ATOM 286 CG PHE A 20 1.922 -5.431 0.461 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.633 -5.182 0.904 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.872 -5.853 1.378 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.298 -5.349 2.234 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.543 -6.023 2.709 1.00 0.00 C ATOM 291 CZ PHE A 20 1.254 -5.771 3.138 1.00 0.00 C ATOM 0 H PHE A 20 1.934 -7.712 -0.819 1.00 0.00 H new ATOM 0 HA PHE A 20 0.344 -5.766 -1.748 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.318 -5.558 -1.135 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.231 -4.187 -1.233 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.119 -4.854 0.201 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.881 -6.051 1.048 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.710 -5.150 2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.292 -6.352 3.413 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.994 -5.904 4.178 1.00 0.00 H new ATOM 301 N ILE A 21 0.691 -5.283 -4.145 1.00 0.00 N ATOM 302 CA ILE A 21 0.873 -4.904 -5.541 1.00 0.00 C ATOM 303 C ILE A 21 0.693 -3.402 -5.730 1.00 0.00 C ATOM 304 O ILE A 21 -0.322 -2.832 -5.327 1.00 0.00 O ATOM 305 CB ILE A 21 -0.113 -5.648 -6.459 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.381 -7.069 -6.730 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.299 -4.887 -7.763 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.328 -7.747 -7.883 1.00 0.00 C ATOM 0 H ILE A 21 -0.273 -5.232 -3.816 1.00 0.00 H new ATOM 0 HA ILE A 21 1.891 -5.183 -5.814 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.078 -5.710 -5.957 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.450 -7.039 -6.939 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.248 -7.669 -5.830 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.999 -5.425 -8.402 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.692 -3.893 -7.551 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.661 -4.797 -8.272 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.074 -8.751 -8.017 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.395 -7.809 -7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.174 -7.170 -8.795 1.00 0.00 H new ATOM 320 N ALA A 22 1.683 -2.765 -6.346 1.00 0.00 N ATOM 321 CA ALA A 22 1.632 -1.329 -6.593 1.00 0.00 C ATOM 322 C ALA A 22 0.267 -0.912 -7.128 1.00 0.00 C ATOM 323 O ALA A 22 -0.193 -1.418 -8.153 1.00 0.00 O ATOM 324 CB ALA A 22 2.729 -0.921 -7.566 1.00 0.00 C ATOM 0 H ALA A 22 2.531 -3.221 -6.683 1.00 0.00 H new ATOM 0 HA ALA A 22 1.794 -0.817 -5.645 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.679 0.154 -7.741 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.702 -1.175 -7.145 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.593 -1.449 -8.510 1.00 0.00 H new ATOM 330 N THR A 23 -0.382 0.014 -6.427 1.00 0.00 N ATOM 331 CA THR A 23 -1.696 0.498 -6.830 1.00 0.00 C ATOM 332 C THR A 23 -1.862 1.977 -6.502 1.00 0.00 C ATOM 333 O THR A 23 -1.322 2.467 -5.510 1.00 0.00 O ATOM 334 CB THR A 23 -2.822 -0.298 -6.144 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.079 -0.007 -6.766 1.00 0.00 O ATOM 336 CG2 THR A 23 -2.895 0.036 -4.662 1.00 0.00 C ATOM 0 H THR A 23 -0.018 0.444 -5.577 1.00 0.00 H new ATOM 0 HA THR A 23 -1.767 0.358 -7.909 1.00 0.00 H new ATOM 0 HB THR A 23 -2.602 -1.360 -6.251 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.789 -0.519 -6.325 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.697 -0.538 -4.199 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.947 -0.215 -4.185 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.093 1.101 -4.538 1.00 0.00 H new ATOM 344 N PHE A 24 -2.612 2.683 -7.340 1.00 0.00 N ATOM 345 CA PHE A 24 -2.849 4.108 -7.139 1.00 0.00 C ATOM 346 C PHE A 24 -4.212 4.347 -6.496 1.00 0.00 C ATOM 347 O PHE A 24 -5.252 4.166 -7.130 1.00 0.00 O ATOM 348 CB PHE A 24 -2.765 4.854 -8.473 1.00 0.00 C ATOM 349 CG PHE A 24 -2.719 6.348 -8.323 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.534 6.990 -8.003 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.863 7.110 -8.499 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.489 8.364 -7.864 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.824 8.484 -8.362 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.636 9.112 -8.042 1.00 0.00 C ATOM 0 H PHE A 24 -3.067 2.292 -8.165 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.078 4.488 -6.468 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.876 4.523 -9.010 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.626 4.585 -9.085 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -0.634 6.410 -7.860 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.795 6.624 -8.746 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.558 8.852 -7.616 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.722 9.067 -8.505 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.604 10.186 -7.931 1.00 0.00 H new ATOM 436 N PHE A 30 -8.009 4.013 4.159 1.00 0.00 N ATOM 437 CA PHE A 30 -7.626 3.866 5.558 1.00 0.00 C ATOM 438 C PHE A 30 -6.529 2.818 5.715 1.00 0.00 C ATOM 439 O PHE A 30 -6.793 1.616 5.682 1.00 0.00 O ATOM 440 CB PHE A 30 -8.842 3.479 6.403 1.00 0.00 C ATOM 441 CG PHE A 30 -8.621 3.638 7.880 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.386 4.889 8.428 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.649 2.537 8.720 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.182 5.038 9.786 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.446 2.680 10.080 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.213 3.933 10.614 1.00 0.00 C ATOM 0 HA PHE A 30 -7.240 4.824 5.906 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.692 4.091 6.103 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.105 2.442 6.193 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.362 5.757 7.786 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.832 1.556 8.308 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.998 6.018 10.200 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -8.469 1.814 10.724 1.00 0.00 H new ATOM 0 HZ PHE A 30 -8.056 4.048 11.676 1.00 0.00 H new ATOM 456 N CYS A 31 -5.296 3.282 5.886 1.00 0.00 N ATOM 457 CA CYS A 31 -4.156 2.387 6.048 1.00 0.00 C ATOM 458 C CYS A 31 -4.370 1.443 7.227 1.00 0.00 C ATOM 459 O CYS A 31 -5.214 1.688 8.088 1.00 0.00 O ATOM 460 CB CYS A 31 -2.872 3.193 6.251 1.00 0.00 C ATOM 461 SG CYS A 31 -1.384 2.171 6.497 1.00 0.00 S ATOM 0 H CYS A 31 -5.060 4.274 5.916 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.062 1.791 5.140 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.719 3.836 5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.998 3.846 7.115 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.425 2.908 6.974 1.00 0.00 H new ATOM 466 N SER A 32 -3.597 0.360 7.259 1.00 0.00 N ATOM 467 CA SER A 32 -3.704 -0.622 8.330 1.00 0.00 C ATOM 468 C SER A 32 -2.593 -0.429 9.358 1.00 0.00 C ATOM 469 O SER A 32 -2.799 -0.622 10.556 1.00 0.00 O ATOM 470 CB SER A 32 -3.643 -2.040 7.759 1.00 0.00 C ATOM 471 OG SER A 32 -3.552 -3.004 8.793 1.00 0.00 O ATOM 0 H SER A 32 -2.891 0.142 6.556 1.00 0.00 H new ATOM 0 HA SER A 32 -4.664 -0.478 8.826 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.531 -2.231 7.157 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.783 -2.131 7.096 1.00 0.00 H new ATOM 0 HG SER A 32 -3.516 -3.902 8.401 1.00 0.00 H new ATOM 477 N VAL A 33 -1.413 -0.045 8.880 1.00 0.00 N ATOM 478 CA VAL A 33 -0.268 0.176 9.755 1.00 0.00 C ATOM 479 C VAL A 33 -0.432 1.460 10.560 1.00 0.00 C ATOM 480 O VAL A 33 -0.661 1.423 11.769 1.00 0.00 O ATOM 481 CB VAL A 33 1.045 0.250 8.954 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.200 0.657 9.857 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.331 -1.082 8.277 1.00 0.00 C ATOM 0 H VAL A 33 -1.225 0.119 7.891 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.222 -0.674 10.436 1.00 0.00 H new ATOM 0 HB VAL A 33 0.936 1.010 8.180 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.119 0.704 9.273 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.995 1.636 10.291 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.314 -0.077 10.655 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.262 -1.012 7.715 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.421 -1.862 9.033 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.515 -1.327 7.597 1.00 0.00 H new ATOM 493 N CYS A 34 -0.315 2.597 9.881 1.00 0.00 N ATOM 494 CA CYS A 34 -0.451 3.894 10.531 1.00 0.00 C ATOM 495 C CYS A 34 -1.912 4.333 10.571 1.00 0.00 C ATOM 496 O CYS A 34 -2.341 5.021 11.498 1.00 0.00 O ATOM 497 CB CYS A 34 0.388 4.945 9.802 1.00 0.00 C ATOM 498 SG CYS A 34 -0.261 5.410 8.164 1.00 0.00 S ATOM 0 H CYS A 34 -0.126 2.645 8.880 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.090 3.797 11.555 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.451 5.839 10.423 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.403 4.566 9.684 1.00 0.00 H new ATOM 0 HG CYS A 34 0.376 4.751 7.242 1.00 0.00 H new ATOM 503 N LYS A 35 -2.673 3.931 9.558 1.00 0.00 N ATOM 504 CA LYS A 35 -4.086 4.280 9.476 1.00 0.00 C ATOM 505 C LYS A 35 -4.263 5.758 9.144 1.00 0.00 C ATOM 506 O LYS A 35 -5.070 6.450 9.763 1.00 0.00 O ATOM 507 CB LYS A 35 -4.791 3.954 10.796 1.00 0.00 C ATOM 508 CG LYS A 35 -4.413 2.600 11.369 1.00 0.00 C ATOM 509 CD LYS A 35 -5.547 2.005 12.187 1.00 0.00 C ATOM 510 CE LYS A 35 -5.494 2.468 13.634 1.00 0.00 C ATOM 511 NZ LYS A 35 -6.548 1.821 14.463 1.00 0.00 N ATOM 0 H LYS A 35 -2.334 3.363 8.782 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.534 3.690 8.677 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.553 4.727 11.526 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.869 3.985 10.640 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.153 1.920 10.558 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.527 2.703 11.995 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.503 2.291 11.747 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.492 0.917 12.150 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.513 2.241 14.052 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.615 3.551 13.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.478 2.163 15.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.485 2.058 14.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.418 0.789 14.447 1.00 0.00 H new ATOM 676 N GLY A 45 0.734 4.048 -3.001 1.00 0.00 N ATOM 677 CA GLY A 45 1.084 3.205 -1.873 1.00 0.00 C ATOM 678 C GLY A 45 1.160 1.738 -2.247 1.00 0.00 C ATOM 679 O GLY A 45 1.736 1.381 -3.275 1.00 0.00 O ATOM 0 HA2 GLY A 45 2.045 3.524 -1.469 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.346 3.337 -1.082 1.00 0.00 H new ATOM 683 N TYR A 46 0.578 0.885 -1.411 1.00 0.00 N ATOM 684 CA TYR A 46 0.585 -0.552 -1.658 1.00 0.00 C ATOM 685 C TYR A 46 -0.723 -1.190 -1.201 1.00 0.00 C ATOM 686 O TYR A 46 -1.321 -0.767 -0.212 1.00 0.00 O ATOM 687 CB TYR A 46 1.765 -1.207 -0.937 1.00 0.00 C ATOM 688 CG TYR A 46 3.113 -0.802 -1.488 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.340 -0.753 -2.858 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.159 -0.464 -0.638 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.571 -0.384 -3.365 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.392 -0.092 -1.136 1.00 0.00 C ATOM 693 CZ TYR A 46 5.593 -0.054 -2.500 1.00 0.00 C ATOM 694 OH TYR A 46 6.820 0.317 -3.001 1.00 0.00 O ATOM 0 H TYR A 46 0.096 1.164 -0.557 1.00 0.00 H new ATOM 0 HA TYR A 46 0.689 -0.711 -2.731 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.722 -0.948 0.121 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.665 -2.290 -1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.541 -1.008 -3.538 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.005 -0.493 0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.732 -0.354 -4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.194 0.168 -0.461 1.00 0.00 H new ATOM 0 HH TYR A 46 6.701 0.748 -3.873 1.00 0.00 H new ATOM 704 N LYS A 47 -1.160 -2.211 -1.929 1.00 0.00 N ATOM 705 CA LYS A 47 -2.397 -2.911 -1.600 1.00 0.00 C ATOM 706 C LYS A 47 -2.292 -4.393 -1.947 1.00 0.00 C ATOM 707 O LYS A 47 -2.065 -4.756 -3.102 1.00 0.00 O ATOM 708 CB LYS A 47 -3.577 -2.284 -2.347 1.00 0.00 C ATOM 709 CG LYS A 47 -4.848 -3.114 -2.282 1.00 0.00 C ATOM 710 CD LYS A 47 -6.073 -2.283 -2.626 1.00 0.00 C ATOM 711 CE LYS A 47 -7.354 -2.971 -2.180 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.485 -2.992 -0.697 1.00 0.00 N ATOM 0 H LYS A 47 -0.677 -2.573 -2.751 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.563 -2.818 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.776 -1.296 -1.931 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.300 -2.140 -3.391 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.771 -3.954 -2.972 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.960 -3.533 -1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.998 -1.306 -2.148 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.107 -2.110 -3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.212 -2.457 -2.613 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.369 -3.992 -2.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.459 -3.247 -0.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.826 -3.692 -0.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.261 -2.051 -0.315 1.00 0.00 H new ATOM 726 N CYS A 48 -2.460 -5.245 -0.942 1.00 0.00 N ATOM 727 CA CYS A 48 -2.386 -6.687 -1.140 1.00 0.00 C ATOM 728 C CYS A 48 -3.629 -7.202 -1.859 1.00 0.00 C ATOM 729 O CYS A 48 -4.746 -7.081 -1.355 1.00 0.00 O ATOM 730 CB CYS A 48 -2.229 -7.400 0.205 1.00 0.00 C ATOM 731 SG CYS A 48 -1.826 -9.171 0.065 1.00 0.00 S ATOM 0 H CYS A 48 -2.649 -4.961 0.019 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.515 -6.899 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.445 -6.904 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.154 -7.292 0.771 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.153 -9.547 1.112 1.00 0.00 H new ATOM 736 N ARG A 49 -3.427 -7.779 -3.040 1.00 0.00 N ATOM 737 CA ARG A 49 -4.530 -8.312 -3.828 1.00 0.00 C ATOM 738 C ARG A 49 -4.997 -9.655 -3.275 1.00 0.00 C ATOM 739 O ARG A 49 -5.800 -10.348 -3.898 1.00 0.00 O ATOM 740 CB ARG A 49 -4.111 -8.469 -5.291 1.00 0.00 C ATOM 741 CG ARG A 49 -2.787 -9.192 -5.471 1.00 0.00 C ATOM 742 CD ARG A 49 -2.685 -9.838 -6.843 1.00 0.00 C ATOM 743 NE ARG A 49 -3.509 -11.041 -6.944 1.00 0.00 N ATOM 744 CZ ARG A 49 -3.994 -11.505 -8.090 1.00 0.00 C ATOM 745 NH1 ARG A 49 -3.741 -10.871 -9.226 1.00 0.00 N ATOM 746 NH2 ARG A 49 -4.736 -12.605 -8.100 1.00 0.00 N ATOM 0 H ARG A 49 -2.509 -7.889 -3.471 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.359 -7.607 -3.768 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.889 -9.014 -5.826 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.041 -7.482 -5.748 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.966 -8.488 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.681 -9.955 -4.700 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.994 -9.122 -7.605 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.645 -10.093 -7.048 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.723 -11.552 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.172 -10.024 -9.222 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -4.115 -11.230 -10.105 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -4.934 -13.095 -7.227 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.108 -12.961 -8.980 1.00 0.00 H new ATOM 760 N GLN A 50 -4.484 -10.015 -2.103 1.00 0.00 N ATOM 761 CA GLN A 50 -4.846 -11.277 -1.467 1.00 0.00 C ATOM 762 C GLN A 50 -5.770 -11.040 -0.277 1.00 0.00 C ATOM 763 O GLN A 50 -6.869 -11.591 -0.212 1.00 0.00 O ATOM 764 CB GLN A 50 -3.590 -12.022 -1.012 1.00 0.00 C ATOM 765 CG GLN A 50 -2.604 -12.295 -2.136 1.00 0.00 C ATOM 766 CD GLN A 50 -2.961 -13.531 -2.939 1.00 0.00 C ATOM 767 OE1 GLN A 50 -3.415 -13.435 -4.080 1.00 0.00 O ATOM 768 NE2 GLN A 50 -2.756 -14.701 -2.346 1.00 0.00 N ATOM 0 H GLN A 50 -3.817 -9.452 -1.575 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.375 -11.886 -2.200 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.092 -11.439 -0.237 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -3.883 -12.969 -0.559 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.569 -11.432 -2.801 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.605 -12.415 -1.717 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.378 -14.734 -1.399 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.977 -15.567 -2.837 1.00 0.00 H new ATOM 777 N CYS A 51 -5.317 -10.218 0.664 1.00 0.00 N ATOM 778 CA CYS A 51 -6.102 -9.909 1.852 1.00 0.00 C ATOM 779 C CYS A 51 -6.734 -8.524 1.743 1.00 0.00 C ATOM 780 O CYS A 51 -7.588 -8.155 2.546 1.00 0.00 O ATOM 781 CB CYS A 51 -5.223 -9.982 3.103 1.00 0.00 C ATOM 782 SG CYS A 51 -3.766 -8.890 3.052 1.00 0.00 S ATOM 0 H CYS A 51 -4.409 -9.754 0.626 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.899 -10.648 1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.826 -9.725 3.974 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.889 -11.010 3.240 1.00 0.00 H new ATOM 0 HG CYS A 51 -3.083 -9.128 1.972 1.00 0.00 H new ATOM 787 N ASN A 52 -6.306 -7.763 0.740 1.00 0.00 N ATOM 788 CA ASN A 52 -6.830 -6.419 0.524 1.00 0.00 C ATOM 789 C ASN A 52 -6.376 -5.474 1.633 1.00 0.00 C ATOM 790 O ASN A 52 -7.193 -4.803 2.262 1.00 0.00 O ATOM 791 CB ASN A 52 -8.358 -6.449 0.457 1.00 0.00 C ATOM 792 CG ASN A 52 -8.883 -7.710 -0.202 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.247 -8.672 0.474 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.924 -7.710 -1.530 1.00 0.00 N ATOM 0 H ASN A 52 -5.599 -8.054 0.065 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.439 -6.052 -0.425 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.765 -6.373 1.465 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.712 -5.579 -0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -9.268 -8.530 -2.030 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -8.612 -6.890 -2.050 1.00 0.00 H new ATOM 801 N ALA A 53 -5.068 -5.428 1.866 1.00 0.00 N ATOM 802 CA ALA A 53 -4.506 -4.564 2.896 1.00 0.00 C ATOM 803 C ALA A 53 -3.798 -3.363 2.279 1.00 0.00 C ATOM 804 O ALA A 53 -2.687 -3.483 1.765 1.00 0.00 O ATOM 805 CB ALA A 53 -3.546 -5.349 3.778 1.00 0.00 C ATOM 0 H ALA A 53 -4.378 -5.979 1.355 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.326 -4.193 3.511 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.134 -4.691 4.543 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.080 -6.171 4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.736 -5.749 3.168 1.00 0.00 H new ATOM 811 N ALA A 54 -4.450 -2.206 2.332 1.00 0.00 N ATOM 812 CA ALA A 54 -3.881 -0.983 1.780 1.00 0.00 C ATOM 813 C ALA A 54 -2.985 -0.284 2.797 1.00 0.00 C ATOM 814 O ALA A 54 -3.420 0.033 3.904 1.00 0.00 O ATOM 815 CB ALA A 54 -4.989 -0.047 1.319 1.00 0.00 C ATOM 0 H ALA A 54 -5.372 -2.090 2.752 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.267 -1.254 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.550 0.862 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.586 -0.540 0.551 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.626 0.208 2.166 1.00 0.00 H new ATOM 821 N ILE A 55 -1.735 -0.049 2.416 1.00 0.00 N ATOM 822 CA ILE A 55 -0.779 0.612 3.296 1.00 0.00 C ATOM 823 C ILE A 55 0.098 1.589 2.520 1.00 0.00 C ATOM 824 O ILE A 55 0.065 1.628 1.290 1.00 0.00 O ATOM 825 CB ILE A 55 0.122 -0.409 4.015 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.097 -1.049 3.024 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.724 -1.474 4.698 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.236 -1.790 3.690 1.00 0.00 C ATOM 0 H ILE A 55 -1.360 -0.306 1.503 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.359 1.159 4.039 1.00 0.00 H new ATOM 0 HB ILE A 55 0.700 0.112 4.778 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.550 -1.740 2.383 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.508 -0.273 2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.073 -2.188 5.202 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.381 -1.003 5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.325 -1.994 3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.887 -2.218 2.928 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.808 -1.098 4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.835 -2.589 4.314 1.00 0.00 H new ATOM 840 N HIS A 56 0.882 2.377 3.247 1.00 0.00 N ATOM 841 CA HIS A 56 1.771 3.353 2.627 1.00 0.00 C ATOM 842 C HIS A 56 3.061 2.691 2.152 1.00 0.00 C ATOM 843 O HIS A 56 3.505 1.693 2.720 1.00 0.00 O ATOM 844 CB HIS A 56 2.095 4.477 3.613 1.00 0.00 C ATOM 845 CG HIS A 56 0.895 5.268 4.037 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.055 4.783 4.910 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.495 6.516 3.702 1.00 0.00 C ATOM 848 CE1 HIS A 56 -0.989 5.699 5.094 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.679 6.761 4.372 1.00 0.00 N ATOM 0 H HIS A 56 0.920 2.359 4.266 1.00 0.00 H new ATOM 0 HA HIS A 56 1.260 3.774 1.761 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.568 4.049 4.497 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.821 5.150 3.158 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -0.039 3.861 5.346 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.004 7.194 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.858 5.597 5.727 1.00 0.00 H new ATOM 857 N LYS A 57 3.656 3.250 1.105 1.00 0.00 N ATOM 858 CA LYS A 57 4.894 2.715 0.551 1.00 0.00 C ATOM 859 C LYS A 57 5.969 2.608 1.628 1.00 0.00 C ATOM 860 O LYS A 57 6.900 1.810 1.513 1.00 0.00 O ATOM 861 CB LYS A 57 5.391 3.601 -0.594 1.00 0.00 C ATOM 862 CG LYS A 57 6.585 3.025 -1.333 1.00 0.00 C ATOM 863 CD LYS A 57 7.897 3.500 -0.730 1.00 0.00 C ATOM 864 CE LYS A 57 9.000 3.567 -1.775 1.00 0.00 C ATOM 865 NZ LYS A 57 8.834 4.736 -2.682 1.00 0.00 N ATOM 0 H LYS A 57 3.301 4.075 0.622 1.00 0.00 H new ATOM 0 HA LYS A 57 4.688 1.716 0.166 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.577 3.757 -1.302 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.658 4.580 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.542 1.936 -1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.539 3.316 -2.382 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.758 4.484 -0.283 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.195 2.825 0.072 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.968 3.628 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.000 2.649 -2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.706 4.876 -3.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 8.041 4.562 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.639 5.588 -2.118 1.00 0.00 H new ATOM 879 N LYS A 58 5.834 3.414 2.675 1.00 0.00 N ATOM 880 CA LYS A 58 6.792 3.409 3.774 1.00 0.00 C ATOM 881 C LYS A 58 6.320 2.496 4.902 1.00 0.00 C ATOM 882 O LYS A 58 7.131 1.906 5.616 1.00 0.00 O ATOM 883 CB LYS A 58 6.998 4.829 4.306 1.00 0.00 C ATOM 884 CG LYS A 58 5.824 5.351 5.117 1.00 0.00 C ATOM 885 CD LYS A 58 6.241 6.493 6.028 1.00 0.00 C ATOM 886 CE LYS A 58 5.062 7.389 6.375 1.00 0.00 C ATOM 887 NZ LYS A 58 5.451 8.485 7.303 1.00 0.00 N ATOM 0 H LYS A 58 5.069 4.080 2.786 1.00 0.00 H new ATOM 0 HA LYS A 58 7.740 3.029 3.394 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.895 4.849 4.926 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.176 5.501 3.466 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.037 5.690 4.443 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.405 4.542 5.715 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.675 6.090 6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.017 7.083 5.541 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.650 7.817 5.461 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.273 6.790 6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.619 9.072 7.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.821 8.078 8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.185 9.072 6.858 1.00 0.00 H new ATOM 901 N CYS A 59 5.006 2.383 5.055 1.00 0.00 N ATOM 902 CA CYS A 59 4.426 1.541 6.094 1.00 0.00 C ATOM 903 C CYS A 59 4.745 0.070 5.845 1.00 0.00 C ATOM 904 O CYS A 59 4.607 -0.765 6.738 1.00 0.00 O ATOM 905 CB CYS A 59 2.910 1.742 6.157 1.00 0.00 C ATOM 906 SG CYS A 59 2.388 3.146 7.193 1.00 0.00 S ATOM 0 H CYS A 59 4.321 2.864 4.472 1.00 0.00 H new ATOM 0 HA CYS A 59 4.864 1.833 7.048 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.532 1.890 5.146 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.449 0.831 6.539 1.00 0.00 H new ATOM 0 HG CYS A 59 2.798 2.961 8.413 1.00 0.00 H new ATOM 911 N ILE A 60 5.172 -0.238 4.624 1.00 0.00 N ATOM 912 CA ILE A 60 5.511 -1.606 4.257 1.00 0.00 C ATOM 913 C ILE A 60 6.665 -2.133 5.105 1.00 0.00 C ATOM 914 O ILE A 60 6.702 -3.311 5.459 1.00 0.00 O ATOM 915 CB ILE A 60 5.893 -1.712 2.769 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.552 -3.103 2.230 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.372 -1.412 2.580 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.820 -3.260 0.749 1.00 0.00 C ATOM 0 H ILE A 60 5.291 0.442 3.873 1.00 0.00 H new ATOM 0 HA ILE A 60 4.623 -2.211 4.440 1.00 0.00 H new ATOM 0 HB ILE A 60 5.318 -0.975 2.208 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.131 -3.847 2.777 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.500 -3.311 2.425 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.627 -1.491 1.523 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.586 -0.402 2.931 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.964 -2.127 3.151 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.555 -4.270 0.436 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.221 -2.539 0.192 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.877 -3.084 0.550 1.00 0.00 H new ATOM 930 N ASP A 61 7.604 -1.251 5.429 1.00 0.00 N ATOM 931 CA ASP A 61 8.758 -1.625 6.238 1.00 0.00 C ATOM 932 C ASP A 61 8.416 -1.583 7.725 1.00 0.00 C ATOM 933 O ASP A 61 9.249 -1.900 8.573 1.00 0.00 O ATOM 934 CB ASP A 61 9.936 -0.694 5.946 1.00 0.00 C ATOM 935 CG ASP A 61 11.275 -1.355 6.207 1.00 0.00 C ATOM 936 OD1 ASP A 61 11.615 -1.561 7.391 1.00 0.00 O ATOM 937 OD2 ASP A 61 11.982 -1.668 5.227 1.00 0.00 O ATOM 0 H ASP A 61 7.589 -0.272 5.144 1.00 0.00 H new ATOM 0 HA ASP A 61 9.038 -2.645 5.977 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.890 -0.370 4.906 1.00 0.00 H new ATOM 0 HB3 ASP A 61 9.850 0.201 6.562 1.00 0.00 H new ATOM 942 N LYS A 62 7.186 -1.189 8.032 1.00 0.00 N ATOM 943 CA LYS A 62 6.732 -1.105 9.416 1.00 0.00 C ATOM 944 C LYS A 62 5.846 -2.295 9.771 1.00 0.00 C ATOM 945 O LYS A 62 5.844 -2.760 10.911 1.00 0.00 O ATOM 946 CB LYS A 62 5.966 0.200 9.644 1.00 0.00 C ATOM 947 CG LYS A 62 6.779 1.445 9.334 1.00 0.00 C ATOM 948 CD LYS A 62 7.938 1.610 10.303 1.00 0.00 C ATOM 949 CE LYS A 62 8.901 2.693 9.841 1.00 0.00 C ATOM 950 NZ LYS A 62 9.748 3.196 10.959 1.00 0.00 N ATOM 0 H LYS A 62 6.484 -0.922 7.341 1.00 0.00 H new ATOM 0 HA LYS A 62 7.610 -1.122 10.062 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.069 0.198 9.024 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.636 0.241 10.682 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.161 1.387 8.315 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.135 2.323 9.383 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.554 1.861 11.292 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.471 0.664 10.399 1.00 0.00 H new ATOM 0 HE2 LYS A 62 9.540 2.298 9.051 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.337 3.521 9.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 10.391 3.932 10.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 9.140 3.596 11.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 10.305 2.411 11.353 1.00 0.00 H new ATOM 964 N ILE A 63 5.097 -2.783 8.788 1.00 0.00 N ATOM 965 CA ILE A 63 4.210 -3.920 8.998 1.00 0.00 C ATOM 966 C ILE A 63 4.818 -4.919 9.976 1.00 0.00 C ATOM 967 O ILE A 63 6.019 -5.188 9.937 1.00 0.00 O ATOM 968 CB ILE A 63 3.896 -4.641 7.673 1.00 0.00 C ATOM 969 CG1 ILE A 63 3.068 -3.738 6.759 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.162 -5.947 7.943 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.814 -4.331 5.391 1.00 0.00 C ATOM 0 H ILE A 63 5.087 -2.409 7.839 1.00 0.00 H new ATOM 0 HA ILE A 63 3.284 -3.525 9.416 1.00 0.00 H new ATOM 0 HB ILE A 63 4.835 -4.871 7.170 1.00 0.00 H new ATOM 0 HG12 ILE A 63 2.112 -3.529 7.238 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.582 -2.784 6.643 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.947 -6.445 6.998 1.00 0.00 H new ATOM 0 HG22 ILE A 63 3.785 -6.594 8.561 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.228 -5.738 8.464 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.221 -3.635 4.797 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.765 -4.515 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.272 -5.271 5.497 1.00 0.00 H new