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 HE2:sc= -0.169 X(o=0.5,f=0.11) USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= 0.555 USER MOD Set 1.3: A 51 CYS SG : rot -57:sc= 0.114 USER MOD Set 2.1: A 31 CYS SG : rot 137:sc= -0.0672 USER MOD Set 2.2: A 34 CYS SG : rot -38:sc= -0.0659 USER MOD Set 2.3: A 56 HIS : no HD1:sc= 0.278 K(o=-0.72,f=-6.3!) USER MOD Set 2.4: A 59 CYS SG : rot 135:sc= -0.863 USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.747 F(o=-2.1!,f=-0.75) 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= -0.101 K(o=-0.1,f=-1.4!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -27:sc= 0.373 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.0599 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.599 X(o=-0.6,f=-0.62) 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+ 158:sc= -0.0618 (180deg=-0.396) USER MOD ----------------------------------------------------------------- ATOM 137 N ILE A 12 5.019 -7.783 -7.785 1.00 0.00 N ATOM 138 CA ILE A 12 4.493 -8.147 -6.476 1.00 0.00 C ATOM 139 C ILE A 12 5.589 -8.116 -5.416 1.00 0.00 C ATOM 140 O ILE A 12 6.724 -8.520 -5.670 1.00 0.00 O ATOM 141 CB ILE A 12 3.852 -9.547 -6.495 1.00 0.00 C ATOM 142 CG1 ILE A 12 2.890 -9.676 -7.679 1.00 0.00 C ATOM 143 CG2 ILE A 12 3.128 -9.818 -5.185 1.00 0.00 C ATOM 144 CD1 ILE A 12 2.135 -10.986 -7.703 1.00 0.00 C ATOM 0 HA ILE A 12 3.729 -7.411 -6.227 1.00 0.00 H new ATOM 0 HB ILE A 12 4.642 -10.289 -6.610 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.175 -8.854 -7.647 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.453 -9.573 -8.607 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.681 -10.812 -5.215 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.838 -9.764 -4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.346 -9.072 -5.040 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.472 -11.008 -8.568 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.843 -11.813 -7.766 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.545 -11.083 -6.792 1.00 0.00 H new ATOM 156 N HIS A 13 5.241 -7.637 -4.226 1.00 0.00 N ATOM 157 CA HIS A 13 6.195 -7.555 -3.125 1.00 0.00 C ATOM 158 C HIS A 13 5.968 -8.685 -2.126 1.00 0.00 C ATOM 159 O HIS A 13 4.961 -8.707 -1.416 1.00 0.00 O ATOM 160 CB HIS A 13 6.079 -6.204 -2.421 1.00 0.00 C ATOM 161 CG HIS A 13 6.073 -5.037 -3.360 1.00 0.00 C ATOM 162 ND1 HIS A 13 5.465 -4.868 -4.557 1.00 0.00 N flip ATOM 163 CD2 HIS A 13 6.753 -3.864 -3.109 1.00 0.00 C flip ATOM 164 CE1 HIS A 13 5.785 -3.609 -5.003 1.00 0.00 C flip ATOM 165 NE2 HIS A 13 6.562 -3.024 -4.109 1.00 0.00 N flip ATOM 0 H HIS A 13 4.306 -7.300 -3.999 1.00 0.00 H new ATOM 0 HA HIS A 13 7.199 -7.655 -3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.163 -6.189 -1.830 1.00 0.00 H new ATOM 0 HB3 HIS A 13 6.910 -6.094 -1.724 1.00 0.00 H new ATOM 0 HD2 HIS A 13 7.349 -3.664 -2.231 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.455 -3.169 -5.933 1.00 0.00 H new ATOM 0 HE2 HIS A 13 6.949 -2.083 -4.180 1.00 0.00 H new ATOM 173 N TYR A 14 6.908 -9.622 -2.075 1.00 0.00 N ATOM 174 CA TYR A 14 6.808 -10.756 -1.164 1.00 0.00 C ATOM 175 C TYR A 14 7.264 -10.369 0.240 1.00 0.00 C ATOM 176 O TYR A 14 8.137 -11.015 0.820 1.00 0.00 O ATOM 177 CB TYR A 14 7.647 -11.926 -1.680 1.00 0.00 C ATOM 178 CG TYR A 14 7.258 -12.384 -3.068 1.00 0.00 C ATOM 179 CD1 TYR A 14 5.928 -12.610 -3.400 1.00 0.00 C ATOM 180 CD2 TYR A 14 8.222 -12.591 -4.048 1.00 0.00 C ATOM 181 CE1 TYR A 14 5.569 -13.028 -4.666 1.00 0.00 C ATOM 182 CE2 TYR A 14 7.871 -13.007 -5.317 1.00 0.00 C ATOM 183 CZ TYR A 14 6.544 -13.225 -5.622 1.00 0.00 C ATOM 184 OH TYR A 14 6.190 -13.642 -6.885 1.00 0.00 O ATOM 0 H TYR A 14 7.748 -9.619 -2.654 1.00 0.00 H new ATOM 0 HA TYR A 14 5.762 -11.060 -1.116 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.698 -11.635 -1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.550 -12.764 -0.990 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.162 -12.456 -2.655 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.263 -12.424 -3.813 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.530 -13.200 -4.907 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.632 -13.161 -6.067 1.00 0.00 H new ATOM 0 HH TYR A 14 6.995 -13.732 -7.437 1.00 0.00 H new ATOM 194 N ILE A 15 6.666 -9.312 0.778 1.00 0.00 N ATOM 195 CA ILE A 15 7.009 -8.840 2.115 1.00 0.00 C ATOM 196 C ILE A 15 6.125 -9.492 3.171 1.00 0.00 C ATOM 197 O ILE A 15 4.918 -9.647 2.979 1.00 0.00 O ATOM 198 CB ILE A 15 6.875 -7.309 2.222 1.00 0.00 C ATOM 199 CG1 ILE A 15 8.165 -6.629 1.761 1.00 0.00 C ATOM 200 CG2 ILE A 15 6.538 -6.906 3.649 1.00 0.00 C ATOM 201 CD1 ILE A 15 8.158 -6.248 0.297 1.00 0.00 C ATOM 0 H ILE A 15 5.942 -8.766 0.310 1.00 0.00 H new ATOM 0 HA ILE A 15 8.048 -9.119 2.292 1.00 0.00 H new ATOM 0 HB ILE A 15 6.063 -6.983 1.572 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.328 -5.733 2.360 1.00 0.00 H new ATOM 0 HG13 ILE A 15 9.006 -7.297 1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.447 -5.821 3.709 1.00 0.00 H new ATOM 0 HG22 ILE A 15 5.595 -7.367 3.944 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.330 -7.241 4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 15 9.104 -5.771 0.041 1.00 0.00 H new ATOM 0 HD12 ILE A 15 8.026 -7.143 -0.311 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.339 -5.555 0.105 1.00 0.00 H new ATOM 213 N LYS A 16 6.732 -9.871 4.291 1.00 0.00 N ATOM 214 CA LYS A 16 6.001 -10.504 5.383 1.00 0.00 C ATOM 215 C LYS A 16 5.067 -11.589 4.854 1.00 0.00 C ATOM 216 O LYS A 16 4.062 -11.917 5.484 1.00 0.00 O ATOM 217 CB LYS A 16 5.195 -9.458 6.158 1.00 0.00 C ATOM 218 CG LYS A 16 6.056 -8.388 6.806 1.00 0.00 C ATOM 219 CD LYS A 16 6.876 -8.951 7.955 1.00 0.00 C ATOM 220 CE LYS A 16 8.195 -8.209 8.114 1.00 0.00 C ATOM 221 NZ LYS A 16 9.260 -8.776 7.242 1.00 0.00 N ATOM 0 H LYS A 16 7.730 -9.751 4.466 1.00 0.00 H new ATOM 0 HA LYS A 16 6.726 -10.966 6.053 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.486 -8.982 5.480 1.00 0.00 H new ATOM 0 HB3 LYS A 16 4.611 -9.960 6.929 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.723 -7.955 6.060 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.421 -7.581 7.172 1.00 0.00 H new ATOM 0 HD2 LYS A 16 6.304 -8.881 8.880 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.071 -10.009 7.780 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.050 -7.156 7.872 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.515 -8.256 9.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.142 -8.243 7.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 9.416 -9.774 7.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 8.967 -8.708 6.247 1.00 0.00 H new ATOM 235 N ASN A 17 5.408 -12.145 3.696 1.00 0.00 N ATOM 236 CA ASN A 17 4.601 -13.194 3.084 1.00 0.00 C ATOM 237 C ASN A 17 3.327 -12.616 2.477 1.00 0.00 C ATOM 238 O ASN A 17 2.270 -13.249 2.506 1.00 0.00 O ATOM 239 CB ASN A 17 4.247 -14.262 4.121 1.00 0.00 C ATOM 240 CG ASN A 17 4.095 -15.639 3.503 1.00 0.00 C ATOM 241 OD1 ASN A 17 4.784 -15.981 2.542 1.00 0.00 O ATOM 242 ND2 ASN A 17 3.187 -16.437 4.054 1.00 0.00 N ATOM 0 H ASN A 17 6.238 -11.886 3.163 1.00 0.00 H new ATOM 0 HA ASN A 17 5.187 -13.651 2.286 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.023 -14.293 4.886 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.318 -13.986 4.620 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.039 -17.375 3.681 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.638 -16.112 4.850 1.00 0.00 H new ATOM 249 N HIS A 18 3.434 -11.411 1.926 1.00 0.00 N ATOM 250 CA HIS A 18 2.290 -10.748 1.310 1.00 0.00 C ATOM 251 C HIS A 18 2.483 -10.621 -0.197 1.00 0.00 C ATOM 252 O HIS A 18 3.508 -11.035 -0.738 1.00 0.00 O ATOM 253 CB HIS A 18 2.082 -9.365 1.928 1.00 0.00 C ATOM 254 CG HIS A 18 1.271 -9.388 3.188 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.105 -9.308 3.198 1.00 0.00 N ATOM 256 CD2 HIS A 18 1.650 -9.484 4.483 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.537 -9.351 4.445 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.508 -9.459 5.245 1.00 0.00 N ATOM 0 H HIS A 18 4.301 -10.874 1.893 1.00 0.00 H new ATOM 0 HA HIS A 18 1.405 -11.357 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 18 3.055 -8.921 2.140 1.00 0.00 H new ATOM 0 HB3 HIS A 18 1.589 -8.721 1.200 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.697 -9.228 2.371 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.663 -9.565 4.849 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -1.570 -9.306 4.758 1.00 0.00 H new ATOM 266 N GLU A 19 1.492 -10.044 -0.870 1.00 0.00 N ATOM 267 CA GLU A 19 1.553 -9.864 -2.315 1.00 0.00 C ATOM 268 C GLU A 19 1.263 -8.415 -2.696 1.00 0.00 C ATOM 269 O GLU A 19 0.753 -8.137 -3.781 1.00 0.00 O ATOM 270 CB GLU A 19 0.558 -10.796 -3.011 1.00 0.00 C ATOM 271 CG GLU A 19 0.990 -12.252 -3.017 1.00 0.00 C ATOM 272 CD GLU A 19 1.359 -12.757 -1.636 1.00 0.00 C ATOM 273 OE1 GLU A 19 0.576 -12.526 -0.690 1.00 0.00 O ATOM 274 OE2 GLU A 19 2.430 -13.385 -1.500 1.00 0.00 O ATOM 0 H GLU A 19 0.638 -9.693 -0.437 1.00 0.00 H new ATOM 0 HA GLU A 19 2.562 -10.112 -2.644 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.410 -10.715 -2.516 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.419 -10.463 -4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.184 -12.865 -3.420 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.844 -12.371 -3.683 1.00 0.00 H new ATOM 281 N PHE A 20 1.590 -7.495 -1.795 1.00 0.00 N ATOM 282 CA PHE A 20 1.363 -6.075 -2.034 1.00 0.00 C ATOM 283 C PHE A 20 1.704 -5.705 -3.474 1.00 0.00 C ATOM 284 O PHE A 20 2.811 -5.964 -3.947 1.00 0.00 O ATOM 285 CB PHE A 20 2.199 -5.234 -1.068 1.00 0.00 C ATOM 286 CG PHE A 20 1.809 -5.408 0.372 1.00 0.00 C ATOM 287 CD1 PHE A 20 0.523 -5.116 0.796 1.00 0.00 C ATOM 288 CD2 PHE A 20 2.729 -5.867 1.301 1.00 0.00 C ATOM 289 CE1 PHE A 20 0.161 -5.276 2.120 1.00 0.00 C ATOM 290 CE2 PHE A 20 2.373 -6.029 2.627 1.00 0.00 C ATOM 291 CZ PHE A 20 1.088 -5.734 3.037 1.00 0.00 C ATOM 0 H PHE A 20 2.013 -7.708 -0.892 1.00 0.00 H new ATOM 0 HA PHE A 20 0.306 -5.868 -1.865 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.250 -5.498 -1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.102 -4.182 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.206 -4.759 0.083 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.735 -6.101 0.986 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.845 -5.044 2.438 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.100 -6.386 3.342 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.808 -5.861 4.072 1.00 0.00 H new ATOM 301 N ILE A 21 0.745 -5.099 -4.166 1.00 0.00 N ATOM 302 CA ILE A 21 0.943 -4.693 -5.552 1.00 0.00 C ATOM 303 C ILE A 21 0.729 -3.193 -5.721 1.00 0.00 C ATOM 304 O ILE A 21 -0.279 -2.645 -5.276 1.00 0.00 O ATOM 305 CB ILE A 21 -0.008 -5.446 -6.501 1.00 0.00 C ATOM 306 CG1 ILE A 21 0.492 -6.873 -6.732 1.00 0.00 C ATOM 307 CG2 ILE A 21 -0.135 -4.703 -7.822 1.00 0.00 C ATOM 308 CD1 ILE A 21 -0.224 -7.591 -7.855 1.00 0.00 C ATOM 0 H ILE A 21 -0.177 -4.878 -3.789 1.00 0.00 H new ATOM 0 HA ILE A 21 1.972 -4.942 -5.810 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.994 -5.497 -6.039 1.00 0.00 H new ATOM 0 HG12 ILE A 21 1.559 -6.844 -6.953 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.372 -7.445 -5.812 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.810 -5.247 -8.482 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.532 -3.704 -7.641 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.846 -4.624 -8.291 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.183 -8.597 -7.961 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.288 -7.652 -7.628 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.083 -7.042 -8.786 1.00 0.00 H new ATOM 320 N ALA A 22 1.684 -2.533 -6.370 1.00 0.00 N ATOM 321 CA ALA A 22 1.598 -1.097 -6.601 1.00 0.00 C ATOM 322 C ALA A 22 0.243 -0.715 -7.186 1.00 0.00 C ATOM 323 O ALA A 22 -0.127 -1.165 -8.271 1.00 0.00 O ATOM 324 CB ALA A 22 2.719 -0.644 -7.524 1.00 0.00 C ATOM 0 H ALA A 22 2.526 -2.971 -6.745 1.00 0.00 H new ATOM 0 HA ALA A 22 1.705 -0.592 -5.641 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.643 0.431 -7.688 1.00 0.00 H new ATOM 0 HB2 ALA A 22 3.682 -0.874 -7.067 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.637 -1.164 -8.479 1.00 0.00 H new ATOM 330 N THR A 23 -0.498 0.117 -6.459 1.00 0.00 N ATOM 331 CA THR A 23 -1.813 0.557 -6.904 1.00 0.00 C ATOM 332 C THR A 23 -2.093 1.989 -6.460 1.00 0.00 C ATOM 333 O THR A 23 -1.690 2.401 -5.372 1.00 0.00 O ATOM 334 CB THR A 23 -2.925 -0.362 -6.366 1.00 0.00 C ATOM 335 OG1 THR A 23 -4.095 -0.247 -7.184 1.00 0.00 O ATOM 336 CG2 THR A 23 -3.271 -0.009 -4.927 1.00 0.00 C ATOM 0 H THR A 23 -0.208 0.499 -5.559 1.00 0.00 H new ATOM 0 HA THR A 23 -1.810 0.511 -7.993 1.00 0.00 H new ATOM 0 HB THR A 23 -2.561 -1.389 -6.394 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.797 -0.836 -6.836 1.00 0.00 H new ATOM 0 HG21 THR A 23 -4.059 -0.672 -4.569 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.386 -0.126 -4.301 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.616 1.024 -4.879 1.00 0.00 H new ATOM 344 N PHE A 24 -2.787 2.741 -7.308 1.00 0.00 N ATOM 345 CA PHE A 24 -3.120 4.127 -7.002 1.00 0.00 C ATOM 346 C PHE A 24 -4.463 4.218 -6.283 1.00 0.00 C ATOM 347 O PHE A 24 -5.470 3.690 -6.755 1.00 0.00 O ATOM 348 CB PHE A 24 -3.160 4.959 -8.286 1.00 0.00 C ATOM 349 CG PHE A 24 -2.953 6.429 -8.054 1.00 0.00 C ATOM 350 CD1 PHE A 24 -1.804 6.890 -7.435 1.00 0.00 C ATOM 351 CD2 PHE A 24 -3.908 7.349 -8.456 1.00 0.00 C ATOM 352 CE1 PHE A 24 -1.609 8.243 -7.220 1.00 0.00 C ATOM 353 CE2 PHE A 24 -3.720 8.701 -8.244 1.00 0.00 C ATOM 354 CZ PHE A 24 -2.570 9.148 -7.625 1.00 0.00 C ATOM 0 H PHE A 24 -3.129 2.414 -8.212 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.347 4.523 -6.343 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.392 4.595 -8.969 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -4.121 4.809 -8.777 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -1.050 6.185 -7.116 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -4.810 7.005 -8.941 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -0.708 8.590 -6.737 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -4.472 9.408 -8.562 1.00 0.00 H new ATOM 0 HZ PHE A 24 -2.422 10.205 -7.458 1.00 0.00 H new ATOM 436 N PHE A 30 -8.218 3.407 4.605 1.00 0.00 N ATOM 437 CA PHE A 30 -7.760 3.189 5.973 1.00 0.00 C ATOM 438 C PHE A 30 -6.551 2.258 5.999 1.00 0.00 C ATOM 439 O PHE A 30 -6.656 1.076 5.671 1.00 0.00 O ATOM 440 CB PHE A 30 -8.888 2.602 6.823 1.00 0.00 C ATOM 441 CG PHE A 30 -8.618 2.659 8.300 1.00 0.00 C ATOM 442 CD1 PHE A 30 -8.590 3.874 8.965 1.00 0.00 C ATOM 443 CD2 PHE A 30 -8.394 1.498 9.021 1.00 0.00 C ATOM 444 CE1 PHE A 30 -8.341 3.929 10.323 1.00 0.00 C ATOM 445 CE2 PHE A 30 -8.145 1.548 10.381 1.00 0.00 C ATOM 446 CZ PHE A 30 -8.120 2.765 11.032 1.00 0.00 C ATOM 0 HA PHE A 30 -7.464 4.152 6.389 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -9.811 3.141 6.609 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.050 1.564 6.531 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.765 4.788 8.416 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.414 0.543 8.516 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -8.319 4.882 10.830 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -7.970 0.636 10.933 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.928 2.807 12.094 1.00 0.00 H new ATOM 456 N CYS A 31 -5.403 2.800 6.391 1.00 0.00 N ATOM 457 CA CYS A 31 -4.173 2.020 6.459 1.00 0.00 C ATOM 458 C CYS A 31 -4.275 0.936 7.528 1.00 0.00 C ATOM 459 O CYS A 31 -5.133 0.997 8.409 1.00 0.00 O ATOM 460 CB CYS A 31 -2.982 2.934 6.756 1.00 0.00 C ATOM 461 SG CYS A 31 -1.360 2.166 6.442 1.00 0.00 S ATOM 0 H CYS A 31 -5.299 3.777 6.666 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.022 1.539 5.492 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.069 3.835 6.149 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.028 3.246 7.799 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.584 3.021 5.844 1.00 0.00 H new ATOM 466 N SER A 32 -3.394 -0.055 7.444 1.00 0.00 N ATOM 467 CA SER A 32 -3.387 -1.156 8.401 1.00 0.00 C ATOM 468 C SER A 32 -2.197 -1.043 9.349 1.00 0.00 C ATOM 469 O SER A 32 -2.101 -1.774 10.335 1.00 0.00 O ATOM 470 CB SER A 32 -3.344 -2.497 7.667 1.00 0.00 C ATOM 471 OG SER A 32 -3.226 -3.575 8.581 1.00 0.00 O ATOM 0 H SER A 32 -2.675 -0.119 6.723 1.00 0.00 H new ATOM 0 HA SER A 32 -4.304 -1.101 8.988 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.249 -2.618 7.071 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.502 -2.509 6.974 1.00 0.00 H new ATOM 0 HG SER A 32 -2.772 -3.267 9.393 1.00 0.00 H new ATOM 477 N VAL A 33 -1.290 -0.120 9.043 1.00 0.00 N ATOM 478 CA VAL A 33 -0.106 0.090 9.867 1.00 0.00 C ATOM 479 C VAL A 33 -0.248 1.344 10.724 1.00 0.00 C ATOM 480 O VAL A 33 -0.177 1.281 11.951 1.00 0.00 O ATOM 481 CB VAL A 33 1.164 0.213 9.005 1.00 0.00 C ATOM 482 CG1 VAL A 33 2.332 0.712 9.841 1.00 0.00 C ATOM 483 CG2 VAL A 33 1.496 -1.120 8.353 1.00 0.00 C ATOM 0 H VAL A 33 -1.353 0.494 8.231 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.013 -0.782 10.515 1.00 0.00 H new ATOM 0 HB VAL A 33 0.977 0.941 8.216 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.220 0.792 9.214 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.091 1.691 10.256 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.524 0.011 10.653 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.396 -1.015 7.748 1.00 0.00 H new ATOM 0 HG22 VAL A 33 1.664 -1.871 9.125 1.00 0.00 H new ATOM 0 HG23 VAL A 33 0.666 -1.431 7.718 1.00 0.00 H new ATOM 493 N CYS A 34 -0.449 2.482 10.069 1.00 0.00 N ATOM 494 CA CYS A 34 -0.602 3.751 10.768 1.00 0.00 C ATOM 495 C CYS A 34 -2.066 4.182 10.802 1.00 0.00 C ATOM 496 O CYS A 34 -2.425 5.149 11.472 1.00 0.00 O ATOM 497 CB CYS A 34 0.244 4.834 10.094 1.00 0.00 C ATOM 498 SG CYS A 34 -0.267 5.224 8.390 1.00 0.00 S ATOM 0 H CYS A 34 -0.510 2.551 9.053 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.258 3.615 11.793 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.196 5.743 10.693 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.286 4.513 10.085 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.626 4.131 7.784 1.00 0.00 H new ATOM 503 N LYS A 35 -2.907 3.455 10.074 1.00 0.00 N ATOM 504 CA LYS A 35 -4.332 3.759 10.020 1.00 0.00 C ATOM 505 C LYS A 35 -4.563 5.227 9.678 1.00 0.00 C ATOM 506 O LYS A 35 -5.265 5.938 10.396 1.00 0.00 O ATOM 507 CB LYS A 35 -4.996 3.425 11.358 1.00 0.00 C ATOM 508 CG LYS A 35 -5.014 1.939 11.674 1.00 0.00 C ATOM 509 CD LYS A 35 -3.775 1.518 12.444 1.00 0.00 C ATOM 510 CE LYS A 35 -3.950 0.145 13.074 1.00 0.00 C ATOM 511 NZ LYS A 35 -3.176 0.011 14.340 1.00 0.00 N ATOM 0 H LYS A 35 -2.626 2.651 9.513 1.00 0.00 H new ATOM 0 HA LYS A 35 -4.779 3.148 9.236 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.472 3.951 12.156 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.020 3.798 11.349 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.904 1.701 12.257 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.078 1.370 10.747 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.916 1.505 11.774 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.562 2.252 13.221 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -5.007 -0.030 13.275 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.628 -0.621 12.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.322 -0.939 14.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.164 0.153 14.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.500 0.726 15.023 1.00 0.00 H new ATOM 676 N GLY A 45 0.565 4.170 -2.864 1.00 0.00 N ATOM 677 CA GLY A 45 0.890 3.270 -1.773 1.00 0.00 C ATOM 678 C GLY A 45 0.983 1.825 -2.222 1.00 0.00 C ATOM 679 O GLY A 45 1.474 1.537 -3.314 1.00 0.00 O ATOM 0 HA2 GLY A 45 1.839 3.571 -1.328 1.00 0.00 H new ATOM 0 HA3 GLY A 45 0.131 3.358 -0.995 1.00 0.00 H new ATOM 683 N TYR A 46 0.511 0.914 -1.379 1.00 0.00 N ATOM 684 CA TYR A 46 0.547 -0.510 -1.692 1.00 0.00 C ATOM 685 C TYR A 46 -0.724 -1.205 -1.216 1.00 0.00 C ATOM 686 O TYR A 46 -1.313 -0.824 -0.203 1.00 0.00 O ATOM 687 CB TYR A 46 1.771 -1.165 -1.050 1.00 0.00 C ATOM 688 CG TYR A 46 3.085 -0.684 -1.623 1.00 0.00 C ATOM 689 CD1 TYR A 46 3.303 -0.666 -2.995 1.00 0.00 C ATOM 690 CD2 TYR A 46 4.110 -0.246 -0.792 1.00 0.00 C ATOM 691 CE1 TYR A 46 4.502 -0.229 -3.523 1.00 0.00 C ATOM 692 CE2 TYR A 46 5.312 0.195 -1.311 1.00 0.00 C ATOM 693 CZ TYR A 46 5.503 0.201 -2.677 1.00 0.00 C ATOM 694 OH TYR A 46 6.699 0.639 -3.198 1.00 0.00 O ATOM 0 H TYR A 46 0.099 1.136 -0.473 1.00 0.00 H new ATOM 0 HA TYR A 46 0.613 -0.616 -2.775 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.758 -0.968 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 46 1.703 -2.245 -1.176 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.521 -1.000 -3.661 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.964 -0.251 0.278 1.00 0.00 H new ATOM 0 HE1 TYR A 46 4.655 -0.224 -4.592 1.00 0.00 H new ATOM 0 HE2 TYR A 46 6.097 0.533 -0.651 1.00 0.00 H new ATOM 0 HH TYR A 46 7.295 0.908 -2.468 1.00 0.00 H new ATOM 704 N LYS A 47 -1.144 -2.228 -1.952 1.00 0.00 N ATOM 705 CA LYS A 47 -2.344 -2.980 -1.606 1.00 0.00 C ATOM 706 C LYS A 47 -2.193 -4.449 -1.986 1.00 0.00 C ATOM 707 O LYS A 47 -1.801 -4.775 -3.107 1.00 0.00 O ATOM 708 CB LYS A 47 -3.565 -2.383 -2.309 1.00 0.00 C ATOM 709 CG LYS A 47 -4.734 -3.347 -2.422 1.00 0.00 C ATOM 710 CD LYS A 47 -5.967 -2.664 -2.989 1.00 0.00 C ATOM 711 CE LYS A 47 -6.832 -2.073 -1.887 1.00 0.00 C ATOM 712 NZ LYS A 47 -7.593 -0.883 -2.358 1.00 0.00 N ATOM 0 H LYS A 47 -0.670 -2.556 -2.794 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.486 -2.915 -0.527 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.888 -1.495 -1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.275 -2.058 -3.308 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.455 -4.185 -3.061 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.964 -3.758 -1.439 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.663 -1.875 -3.677 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.550 -3.383 -3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -7.528 -2.830 -1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.203 -1.791 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.170 -0.509 -1.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.928 -0.150 -2.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -8.213 -1.157 -3.147 1.00 0.00 H new ATOM 726 N CYS A 48 -2.509 -5.334 -1.046 1.00 0.00 N ATOM 727 CA CYS A 48 -2.410 -6.770 -1.281 1.00 0.00 C ATOM 728 C CYS A 48 -3.644 -7.287 -2.014 1.00 0.00 C ATOM 729 O CYS A 48 -4.772 -7.110 -1.553 1.00 0.00 O ATOM 730 CB CYS A 48 -2.240 -7.514 0.045 1.00 0.00 C ATOM 731 SG CYS A 48 -1.742 -9.257 -0.141 1.00 0.00 S ATOM 0 H CYS A 48 -2.836 -5.082 -0.113 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.536 -6.952 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.494 -6.996 0.647 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.179 -7.472 0.596 1.00 0.00 H new ATOM 0 HG CYS A 48 -1.910 -9.627 -1.376 1.00 0.00 H new ATOM 736 N ARG A 49 -3.421 -7.926 -3.157 1.00 0.00 N ATOM 737 CA ARG A 49 -4.515 -8.469 -3.955 1.00 0.00 C ATOM 738 C ARG A 49 -5.013 -9.787 -3.370 1.00 0.00 C ATOM 739 O ARG A 49 -5.791 -10.502 -4.000 1.00 0.00 O ATOM 740 CB ARG A 49 -4.064 -8.678 -5.401 1.00 0.00 C ATOM 741 CG ARG A 49 -2.612 -9.111 -5.531 1.00 0.00 C ATOM 742 CD ARG A 49 -2.337 -9.733 -6.891 1.00 0.00 C ATOM 743 NE ARG A 49 -3.329 -10.744 -7.242 1.00 0.00 N ATOM 744 CZ ARG A 49 -4.427 -10.484 -7.943 1.00 0.00 C ATOM 745 NH1 ARG A 49 -4.670 -9.251 -8.366 1.00 0.00 N ATOM 746 NH2 ARG A 49 -5.283 -11.458 -8.224 1.00 0.00 N ATOM 0 H ARG A 49 -2.493 -8.081 -3.552 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.335 -7.751 -3.938 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.701 -9.430 -5.866 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.209 -7.751 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -1.960 -8.250 -5.385 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -2.373 -9.829 -4.746 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -2.331 -8.952 -7.652 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -1.345 -10.184 -6.889 1.00 0.00 H new ATOM 0 HE ARG A 49 -3.171 -11.703 -6.932 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -4.013 -8.500 -8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.514 -9.053 -8.904 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.098 -12.408 -7.902 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.126 -11.257 -8.762 1.00 0.00 H new ATOM 760 N GLN A 50 -4.556 -10.103 -2.162 1.00 0.00 N ATOM 761 CA GLN A 50 -4.954 -11.336 -1.493 1.00 0.00 C ATOM 762 C GLN A 50 -5.845 -11.040 -0.291 1.00 0.00 C ATOM 763 O GLN A 50 -6.975 -11.524 -0.210 1.00 0.00 O ATOM 764 CB GLN A 50 -3.719 -12.121 -1.048 1.00 0.00 C ATOM 765 CG GLN A 50 -2.774 -12.468 -2.186 1.00 0.00 C ATOM 766 CD GLN A 50 -3.119 -13.786 -2.850 1.00 0.00 C ATOM 767 OE1 GLN A 50 -2.868 -14.857 -2.296 1.00 0.00 O ATOM 768 NE2 GLN A 50 -3.697 -13.715 -4.043 1.00 0.00 N ATOM 0 H GLN A 50 -3.910 -9.522 -1.627 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.522 -11.938 -2.202 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.178 -11.538 -0.303 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.040 -13.042 -0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.801 -11.672 -2.931 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.754 -12.514 -1.805 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.886 -12.806 -4.465 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.952 -14.570 -4.538 1.00 0.00 H new ATOM 777 N CYS A 51 -5.329 -10.244 0.640 1.00 0.00 N ATOM 778 CA CYS A 51 -6.078 -9.885 1.838 1.00 0.00 C ATOM 779 C CYS A 51 -6.730 -8.515 1.681 1.00 0.00 C ATOM 780 O CYS A 51 -7.617 -8.146 2.451 1.00 0.00 O ATOM 781 CB CYS A 51 -5.155 -9.886 3.059 1.00 0.00 C ATOM 782 SG CYS A 51 -3.656 -8.870 2.859 1.00 0.00 S ATOM 0 H CYS A 51 -4.396 -9.836 0.588 1.00 0.00 H new ATOM 0 HA CYS A 51 -6.863 -10.627 1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -5.713 -9.525 3.923 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.859 -10.912 3.277 1.00 0.00 H new ATOM 0 HG CYS A 51 -2.993 -9.276 1.817 1.00 0.00 H new ATOM 787 N ASN A 52 -6.285 -7.765 0.678 1.00 0.00 N ATOM 788 CA ASN A 52 -6.826 -6.436 0.419 1.00 0.00 C ATOM 789 C ASN A 52 -6.444 -5.466 1.533 1.00 0.00 C ATOM 790 O ASN A 52 -7.300 -4.786 2.098 1.00 0.00 O ATOM 791 CB ASN A 52 -8.349 -6.499 0.283 1.00 0.00 C ATOM 792 CG ASN A 52 -8.816 -7.769 -0.404 1.00 0.00 C ATOM 793 OD1 ASN A 52 -9.506 -8.594 0.195 1.00 0.00 O ATOM 794 ND2 ASN A 52 -8.441 -7.929 -1.667 1.00 0.00 N ATOM 0 H ASN A 52 -5.551 -8.055 0.032 1.00 0.00 H new ATOM 0 HA ASN A 52 -6.399 -6.074 -0.516 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -8.802 -6.436 1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.697 -5.634 -0.282 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -8.725 -8.763 -2.182 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -7.869 -7.218 -2.123 1.00 0.00 H new ATOM 801 N ALA A 53 -5.153 -5.410 1.843 1.00 0.00 N ATOM 802 CA ALA A 53 -4.656 -4.522 2.888 1.00 0.00 C ATOM 803 C ALA A 53 -3.843 -3.377 2.294 1.00 0.00 C ATOM 804 O ALA A 53 -2.705 -3.567 1.869 1.00 0.00 O ATOM 805 CB ALA A 53 -3.819 -5.304 3.890 1.00 0.00 C ATOM 0 H ALA A 53 -4.432 -5.969 1.386 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.514 -4.092 3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -3.454 -4.629 4.665 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -4.431 -6.083 4.346 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -2.972 -5.761 3.378 1.00 0.00 H new ATOM 811 N ALA A 54 -4.436 -2.188 2.269 1.00 0.00 N ATOM 812 CA ALA A 54 -3.766 -1.011 1.728 1.00 0.00 C ATOM 813 C ALA A 54 -2.880 -0.353 2.780 1.00 0.00 C ATOM 814 O ALA A 54 -3.281 -0.198 3.934 1.00 0.00 O ATOM 815 CB ALA A 54 -4.790 -0.017 1.199 1.00 0.00 C ATOM 0 H ALA A 54 -5.379 -2.014 2.617 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.129 -1.332 0.904 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.276 0.857 0.798 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.378 -0.486 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.451 0.291 2.010 1.00 0.00 H new ATOM 821 N ILE A 55 -1.675 0.032 2.375 1.00 0.00 N ATOM 822 CA ILE A 55 -0.733 0.674 3.283 1.00 0.00 C ATOM 823 C ILE A 55 0.153 1.670 2.542 1.00 0.00 C ATOM 824 O ILE A 55 0.191 1.689 1.312 1.00 0.00 O ATOM 825 CB ILE A 55 0.159 -0.361 3.993 1.00 0.00 C ATOM 826 CG1 ILE A 55 1.133 -0.995 2.998 1.00 0.00 C ATOM 827 CG2 ILE A 55 -0.695 -1.428 4.660 1.00 0.00 C ATOM 828 CD1 ILE A 55 2.320 -1.665 3.656 1.00 0.00 C ATOM 0 H ILE A 55 -1.328 -0.089 1.424 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.325 1.204 4.029 1.00 0.00 H new ATOM 0 HB ILE A 55 0.737 0.148 4.764 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.598 -1.731 2.397 1.00 0.00 H new ATOM 0 HG13 ILE A 55 1.493 -0.226 2.315 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -0.050 -2.152 5.157 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -1.351 -0.962 5.395 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -1.297 -1.936 3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 55 2.967 -2.092 2.890 1.00 0.00 H new ATOM 0 HD12 ILE A 55 2.879 -0.929 4.234 1.00 0.00 H new ATOM 0 HD13 ILE A 55 1.970 -2.457 4.318 1.00 0.00 H new ATOM 840 N HIS A 56 0.866 2.497 3.300 1.00 0.00 N ATOM 841 CA HIS A 56 1.755 3.495 2.717 1.00 0.00 C ATOM 842 C HIS A 56 3.053 2.852 2.235 1.00 0.00 C ATOM 843 O HIS A 56 3.490 1.835 2.773 1.00 0.00 O ATOM 844 CB HIS A 56 2.063 4.594 3.734 1.00 0.00 C ATOM 845 CG HIS A 56 0.857 5.375 4.155 1.00 0.00 C ATOM 846 ND1 HIS A 56 -0.084 4.890 5.038 1.00 0.00 N ATOM 847 CD2 HIS A 56 0.443 6.617 3.810 1.00 0.00 C ATOM 848 CE1 HIS A 56 -1.027 5.798 5.216 1.00 0.00 C ATOM 849 NE2 HIS A 56 -0.731 6.856 4.482 1.00 0.00 N ATOM 0 H HIS A 56 0.845 2.496 4.320 1.00 0.00 H new ATOM 0 HA HIS A 56 1.249 3.938 1.859 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.520 4.144 4.615 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.797 5.277 3.307 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.943 7.294 3.133 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -1.893 5.693 5.853 1.00 0.00 H new ATOM 0 HE2 HIS A 56 -1.284 7.711 4.424 1.00 0.00 H new ATOM 857 N LYS A 57 3.664 3.451 1.220 1.00 0.00 N ATOM 858 CA LYS A 57 4.911 2.939 0.666 1.00 0.00 C ATOM 859 C LYS A 57 5.964 2.774 1.758 1.00 0.00 C ATOM 860 O LYS A 57 6.823 1.895 1.680 1.00 0.00 O ATOM 861 CB LYS A 57 5.434 3.879 -0.423 1.00 0.00 C ATOM 862 CG LYS A 57 6.432 3.224 -1.363 1.00 0.00 C ATOM 863 CD LYS A 57 7.411 4.239 -1.931 1.00 0.00 C ATOM 864 CE LYS A 57 8.528 4.546 -0.946 1.00 0.00 C ATOM 865 NZ LYS A 57 9.603 3.518 -0.986 1.00 0.00 N ATOM 0 H LYS A 57 3.315 4.294 0.763 1.00 0.00 H new ATOM 0 HA LYS A 57 4.710 1.961 0.228 1.00 0.00 H new ATOM 0 HB2 LYS A 57 4.591 4.253 -1.004 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.904 4.742 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.980 2.447 -0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.899 2.735 -2.178 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.837 3.856 -2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.881 5.158 -2.180 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.953 5.524 -1.172 1.00 0.00 H new ATOM 0 HE3 LYS A 57 8.117 4.602 0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.345 3.765 -0.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.204 2.588 -0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.013 3.481 -1.941 1.00 0.00 H new ATOM 879 N LYS A 58 5.891 3.623 2.776 1.00 0.00 N ATOM 880 CA LYS A 58 6.835 3.570 3.886 1.00 0.00 C ATOM 881 C LYS A 58 6.352 2.609 4.967 1.00 0.00 C ATOM 882 O LYS A 58 7.151 2.046 5.714 1.00 0.00 O ATOM 883 CB LYS A 58 7.032 4.967 4.483 1.00 0.00 C ATOM 884 CG LYS A 58 5.816 5.486 5.230 1.00 0.00 C ATOM 885 CD LYS A 58 6.164 6.685 6.096 1.00 0.00 C ATOM 886 CE LYS A 58 4.938 7.230 6.813 1.00 0.00 C ATOM 887 NZ LYS A 58 5.306 8.193 7.886 1.00 0.00 N ATOM 0 H LYS A 58 5.187 4.357 2.856 1.00 0.00 H new ATOM 0 HA LYS A 58 7.788 3.207 3.501 1.00 0.00 H new ATOM 0 HB2 LYS A 58 7.884 4.946 5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 58 7.281 5.663 3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.041 5.764 4.516 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.405 4.692 5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.918 6.399 6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.602 7.468 5.477 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.284 7.722 6.092 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.373 6.404 7.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.443 8.542 8.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.909 7.717 8.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.823 8.994 7.471 1.00 0.00 H new ATOM 901 N CYS A 59 5.038 2.424 5.044 1.00 0.00 N ATOM 902 CA CYS A 59 4.447 1.530 6.031 1.00 0.00 C ATOM 903 C CYS A 59 4.775 0.074 5.712 1.00 0.00 C ATOM 904 O CYS A 59 4.643 -0.804 6.565 1.00 0.00 O ATOM 905 CB CYS A 59 2.931 1.723 6.082 1.00 0.00 C ATOM 906 SG CYS A 59 2.395 3.141 7.093 1.00 0.00 S ATOM 0 H CYS A 59 4.362 2.883 4.433 1.00 0.00 H new ATOM 0 HA CYS A 59 4.871 1.775 7.005 1.00 0.00 H new ATOM 0 HB2 CYS A 59 2.558 1.853 5.066 1.00 0.00 H new ATOM 0 HB3 CYS A 59 2.473 0.816 6.476 1.00 0.00 H new ATOM 0 HG CYS A 59 1.477 3.805 6.456 1.00 0.00 H new ATOM 911 N ILE A 60 5.203 -0.173 4.479 1.00 0.00 N ATOM 912 CA ILE A 60 5.552 -1.521 4.048 1.00 0.00 C ATOM 913 C ILE A 60 6.735 -2.064 4.842 1.00 0.00 C ATOM 914 O ILE A 60 6.850 -3.270 5.059 1.00 0.00 O ATOM 915 CB ILE A 60 5.894 -1.562 2.546 1.00 0.00 C ATOM 916 CG1 ILE A 60 5.549 -2.932 1.960 1.00 0.00 C ATOM 917 CG2 ILE A 60 7.365 -1.241 2.330 1.00 0.00 C ATOM 918 CD1 ILE A 60 5.714 -3.004 0.458 1.00 0.00 C ATOM 0 H ILE A 60 5.316 0.542 3.761 1.00 0.00 H new ATOM 0 HA ILE A 60 4.678 -2.146 4.230 1.00 0.00 H new ATOM 0 HB ILE A 60 5.299 -0.808 2.031 1.00 0.00 H new ATOM 0 HG12 ILE A 60 6.183 -3.687 2.424 1.00 0.00 H new ATOM 0 HG13 ILE A 60 4.519 -3.179 2.217 1.00 0.00 H new ATOM 0 HG21 ILE A 60 7.592 -1.274 1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 60 7.581 -0.245 2.716 1.00 0.00 H new ATOM 0 HG23 ILE A 60 7.978 -1.974 2.854 1.00 0.00 H new ATOM 0 HD11 ILE A 60 5.452 -4.004 0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.059 -2.272 -0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.750 -2.788 0.195 1.00 0.00 H new ATOM 930 N ASP A 61 7.613 -1.165 5.274 1.00 0.00 N ATOM 931 CA ASP A 61 8.787 -1.553 6.047 1.00 0.00 C ATOM 932 C ASP A 61 8.478 -1.552 7.541 1.00 0.00 C ATOM 933 O ASP A 61 9.343 -1.851 8.365 1.00 0.00 O ATOM 934 CB ASP A 61 9.952 -0.607 5.754 1.00 0.00 C ATOM 935 CG ASP A 61 10.732 -1.015 4.519 1.00 0.00 C ATOM 936 OD1 ASP A 61 10.174 -0.912 3.405 1.00 0.00 O ATOM 937 OD2 ASP A 61 11.898 -1.437 4.664 1.00 0.00 O ATOM 0 H ASP A 61 7.534 -0.163 5.102 1.00 0.00 H new ATOM 0 HA ASP A 61 9.068 -2.564 5.753 1.00 0.00 H new ATOM 0 HB2 ASP A 61 9.570 0.405 5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.623 -0.584 6.613 1.00 0.00 H new ATOM 942 N LYS A 62 7.241 -1.210 7.885 1.00 0.00 N ATOM 943 CA LYS A 62 6.817 -1.170 9.279 1.00 0.00 C ATOM 944 C LYS A 62 6.018 -2.417 9.642 1.00 0.00 C ATOM 945 O LYS A 62 6.178 -2.973 10.729 1.00 0.00 O ATOM 946 CB LYS A 62 5.974 0.082 9.540 1.00 0.00 C ATOM 947 CG LYS A 62 6.704 1.380 9.240 1.00 0.00 C ATOM 948 CD LYS A 62 7.755 1.685 10.293 1.00 0.00 C ATOM 949 CE LYS A 62 8.067 3.173 10.353 1.00 0.00 C ATOM 950 NZ LYS A 62 6.910 3.962 10.861 1.00 0.00 N ATOM 0 H LYS A 62 6.514 -0.956 7.216 1.00 0.00 H new ATOM 0 HA LYS A 62 7.710 -1.138 9.903 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.070 0.034 8.933 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.657 0.086 10.583 1.00 0.00 H new ATOM 0 HG2 LYS A 62 7.178 1.314 8.260 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.987 2.199 9.193 1.00 0.00 H new ATOM 0 HD2 LYS A 62 7.404 1.346 11.268 1.00 0.00 H new ATOM 0 HD3 LYS A 62 8.666 1.130 10.071 1.00 0.00 H new ATOM 0 HE2 LYS A 62 8.930 3.337 10.998 1.00 0.00 H new ATOM 0 HE3 LYS A 62 8.340 3.527 9.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.248 4.871 11.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.241 4.136 10.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.432 3.431 11.617 1.00 0.00 H new ATOM 964 N ILE A 63 5.161 -2.853 8.725 1.00 0.00 N ATOM 965 CA ILE A 63 4.341 -4.037 8.948 1.00 0.00 C ATOM 966 C ILE A 63 5.098 -5.087 9.754 1.00 0.00 C ATOM 967 O ILE A 63 6.324 -5.178 9.675 1.00 0.00 O ATOM 968 CB ILE A 63 3.878 -4.661 7.619 1.00 0.00 C ATOM 969 CG1 ILE A 63 2.871 -3.743 6.923 1.00 0.00 C ATOM 970 CG2 ILE A 63 3.273 -6.035 7.860 1.00 0.00 C ATOM 971 CD1 ILE A 63 2.475 -4.218 5.543 1.00 0.00 C ATOM 0 H ILE A 63 5.017 -2.404 7.821 1.00 0.00 H new ATOM 0 HA ILE A 63 3.466 -3.712 9.511 1.00 0.00 H new ATOM 0 HB ILE A 63 4.745 -4.778 6.968 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.977 -3.663 7.541 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.296 -2.742 6.846 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.951 -6.462 6.910 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.019 -6.686 8.316 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.415 -5.943 8.526 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.759 -3.520 5.109 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.360 -4.271 4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.020 -5.206 5.615 1.00 0.00 H new