USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.897 K(o=-0.9,f=-2.2) USER MOD Single : A 17 HIS : no HD1:sc= -0.166 X(o=-0.17,f=-0.17) USER MOD Single : A 20 ASN : amide:sc= -0.0478 X(o=-0.048,f=-0.43) USER MOD Single : A 22 THR OG1 : rot -15:sc= 0.608! USER MOD Single : A 24 ASN : amide:sc= -1.98! C(o=-2!,f=-8.2!) USER MOD Single : A 26 CYS SG : rot 180:sc= -0.0685 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 34 GLN : amide:sc= 0.294 K(o=0.29,f=-0.33) USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0169) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -1.95! K(o=-1.9!,f=-0.64) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 113 N ALA A 7 39.722 3.701 11.330 1.00 0.00 N ATOM 114 CA ALA A 7 39.166 2.521 10.689 1.00 0.00 C ATOM 115 C ALA A 7 39.376 1.293 11.559 1.00 0.00 C ATOM 116 O ALA A 7 40.501 0.969 11.931 1.00 0.00 O ATOM 117 CB ALA A 7 39.796 2.315 9.320 1.00 0.00 C ATOM 0 HA ALA A 7 38.094 2.672 10.559 1.00 0.00 H new ATOM 0 HB1 ALA A 7 39.369 1.427 8.853 1.00 0.00 H new ATOM 0 HB2 ALA A 7 39.599 3.185 8.694 1.00 0.00 H new ATOM 0 HB3 ALA A 7 40.872 2.185 9.431 1.00 0.00 H new ATOM 123 N SER A 8 38.287 0.615 11.877 1.00 0.00 N ATOM 124 CA SER A 8 38.350 -0.577 12.702 1.00 0.00 C ATOM 125 C SER A 8 38.059 -1.815 11.867 1.00 0.00 C ATOM 126 O SER A 8 37.407 -1.735 10.825 1.00 0.00 O ATOM 127 CB SER A 8 37.362 -0.470 13.859 1.00 0.00 C ATOM 128 OG SER A 8 37.533 0.750 14.559 1.00 0.00 O ATOM 0 H SER A 8 37.347 0.871 11.575 1.00 0.00 H new ATOM 0 HA SER A 8 39.356 -0.666 13.111 1.00 0.00 H new ATOM 0 HB2 SER A 8 36.342 -0.536 13.479 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.503 -1.308 14.541 1.00 0.00 H new ATOM 0 HG SER A 8 36.888 0.798 15.295 1.00 0.00 H new ATOM 134 N CYS A 9 38.559 -2.958 12.321 1.00 0.00 N ATOM 135 CA CYS A 9 38.361 -4.215 11.613 1.00 0.00 C ATOM 136 C CYS A 9 37.436 -5.146 12.386 1.00 0.00 C ATOM 137 O CYS A 9 36.821 -4.756 13.376 1.00 0.00 O ATOM 138 CB CYS A 9 39.698 -4.928 11.413 1.00 0.00 C ATOM 139 SG CYS A 9 40.151 -6.032 12.791 1.00 0.00 S ATOM 0 H CYS A 9 39.106 -3.039 13.178 1.00 0.00 H new ATOM 0 HA CYS A 9 37.911 -3.975 10.650 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.656 -5.509 10.492 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.482 -4.182 11.284 1.00 0.00 H new ATOM 144 N GLU A 10 37.388 -6.393 11.935 1.00 0.00 N ATOM 145 CA GLU A 10 36.587 -7.418 12.581 1.00 0.00 C ATOM 146 C GLU A 10 37.488 -8.505 13.162 1.00 0.00 C ATOM 147 O GLU A 10 37.085 -9.246 14.060 1.00 0.00 O ATOM 148 CB GLU A 10 35.603 -8.028 11.586 1.00 0.00 C ATOM 149 CG GLU A 10 34.547 -7.049 11.103 1.00 0.00 C ATOM 150 CD GLU A 10 33.623 -7.656 10.067 1.00 0.00 C ATOM 151 OE1 GLU A 10 33.938 -8.756 9.565 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.587 -7.031 9.752 1.00 0.00 O ATOM 0 H GLU A 10 37.901 -6.718 11.116 1.00 0.00 H new ATOM 0 HA GLU A 10 36.024 -6.958 13.393 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.156 -8.408 10.727 1.00 0.00 H new ATOM 0 HB3 GLU A 10 35.110 -8.882 12.051 1.00 0.00 H new ATOM 0 HG2 GLU A 10 33.958 -6.706 11.954 1.00 0.00 H new ATOM 0 HG3 GLU A 10 35.036 -6.172 10.679 1.00 0.00 H new ATOM 159 N ASN A 11 38.709 -8.598 12.634 1.00 0.00 N ATOM 160 CA ASN A 11 39.670 -9.603 13.092 1.00 0.00 C ATOM 161 C ASN A 11 40.980 -8.954 13.574 1.00 0.00 C ATOM 162 O ASN A 11 40.962 -8.068 14.428 1.00 0.00 O ATOM 163 CB ASN A 11 39.936 -10.603 11.958 1.00 0.00 C ATOM 164 CG ASN A 11 40.568 -11.892 12.446 1.00 0.00 C ATOM 165 OD1 ASN A 11 40.803 -12.073 13.644 1.00 0.00 O ATOM 166 ND2 ASN A 11 40.853 -12.793 11.514 1.00 0.00 N ATOM 0 H ASN A 11 39.056 -7.992 11.891 1.00 0.00 H new ATOM 0 HA ASN A 11 39.245 -10.131 13.946 1.00 0.00 H new ATOM 0 HB2 ASN A 11 38.997 -10.832 11.455 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.590 -10.141 11.218 1.00 0.00 H new ATOM 0 HD21 ASN A 11 41.285 -13.679 11.776 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.640 -12.599 10.535 1.00 0.00 H new ATOM 173 N GLU A 12 42.113 -9.405 13.025 1.00 0.00 N ATOM 174 CA GLU A 12 43.427 -8.889 13.389 1.00 0.00 C ATOM 175 C GLU A 12 44.395 -9.160 12.246 1.00 0.00 C ATOM 176 O GLU A 12 44.637 -10.312 11.884 1.00 0.00 O ATOM 177 CB GLU A 12 43.920 -9.533 14.685 1.00 0.00 C ATOM 178 CG GLU A 12 45.210 -8.929 15.213 1.00 0.00 C ATOM 179 CD GLU A 12 45.688 -9.594 16.489 1.00 0.00 C ATOM 180 OE1 GLU A 12 45.001 -10.522 16.966 1.00 0.00 O ATOM 181 OE2 GLU A 12 46.747 -9.188 17.011 1.00 0.00 O ATOM 0 H GLU A 12 42.140 -10.138 12.316 1.00 0.00 H new ATOM 0 HA GLU A 12 43.363 -7.815 13.561 1.00 0.00 H new ATOM 0 HB2 GLU A 12 43.146 -9.437 15.446 1.00 0.00 H new ATOM 0 HB3 GLU A 12 44.070 -10.599 14.516 1.00 0.00 H new ATOM 0 HG2 GLU A 12 45.985 -9.015 14.451 1.00 0.00 H new ATOM 0 HG3 GLU A 12 45.060 -7.865 15.397 1.00 0.00 H new ATOM 188 N GLY A 13 44.916 -8.091 11.655 1.00 0.00 N ATOM 189 CA GLY A 13 45.814 -8.239 10.534 1.00 0.00 C ATOM 190 C GLY A 13 45.133 -8.927 9.359 1.00 0.00 C ATOM 191 O GLY A 13 45.742 -9.753 8.680 1.00 0.00 O ATOM 0 H GLY A 13 44.731 -7.128 11.934 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.174 -7.258 10.223 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.686 -8.817 10.839 1.00 0.00 H new ATOM 195 N GLU A 14 43.850 -8.615 9.141 1.00 0.00 N ATOM 196 CA GLU A 14 43.076 -9.245 8.069 1.00 0.00 C ATOM 197 C GLU A 14 42.796 -8.316 6.911 1.00 0.00 C ATOM 198 O GLU A 14 41.888 -8.564 6.120 1.00 0.00 O ATOM 199 CB GLU A 14 41.763 -9.805 8.617 1.00 0.00 C ATOM 200 CG GLU A 14 40.661 -8.761 8.729 1.00 0.00 C ATOM 201 CD GLU A 14 39.367 -9.335 9.270 1.00 0.00 C ATOM 202 OE1 GLU A 14 39.260 -10.575 9.362 1.00 0.00 O ATOM 203 OE2 GLU A 14 38.462 -8.542 9.608 1.00 0.00 O ATOM 0 H GLU A 14 43.329 -7.932 9.691 1.00 0.00 H new ATOM 0 HA GLU A 14 43.692 -10.056 7.682 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.423 -10.613 7.970 1.00 0.00 H new ATOM 0 HB3 GLU A 14 41.944 -10.239 9.601 1.00 0.00 H new ATOM 0 HG2 GLU A 14 40.996 -7.953 9.380 1.00 0.00 H new ATOM 0 HG3 GLU A 14 40.478 -8.324 7.747 1.00 0.00 H new ATOM 210 N VAL A 15 43.596 -7.284 6.797 1.00 0.00 N ATOM 211 CA VAL A 15 43.469 -6.343 5.707 1.00 0.00 C ATOM 212 C VAL A 15 42.027 -5.914 5.493 1.00 0.00 C ATOM 213 O VAL A 15 41.196 -6.676 5.005 1.00 0.00 O ATOM 214 CB VAL A 15 44.052 -6.942 4.433 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.418 -8.271 4.126 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.908 -5.970 3.269 1.00 0.00 C ATOM 0 H VAL A 15 44.349 -7.072 7.451 1.00 0.00 H new ATOM 0 HA VAL A 15 44.032 -5.447 5.969 1.00 0.00 H new ATOM 0 HB VAL A 15 45.116 -7.117 4.590 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.851 -8.678 3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.599 -8.960 4.951 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.344 -8.140 3.992 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.330 -6.416 2.368 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.853 -5.752 3.106 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.438 -5.046 3.499 1.00 0.00 H new ATOM 226 N LEU A 16 41.745 -4.683 5.890 1.00 0.00 N ATOM 227 CA LEU A 16 40.407 -4.127 5.778 1.00 0.00 C ATOM 228 C LEU A 16 40.370 -3.011 4.750 1.00 0.00 C ATOM 229 O LEU A 16 41.042 -1.994 4.888 1.00 0.00 O ATOM 230 CB LEU A 16 39.944 -3.601 7.140 1.00 0.00 C ATOM 231 CG LEU A 16 40.702 -4.175 8.335 1.00 0.00 C ATOM 232 CD1 LEU A 16 40.919 -5.667 8.140 1.00 0.00 C ATOM 233 CD2 LEU A 16 42.025 -3.438 8.521 1.00 0.00 C ATOM 0 H LEU A 16 42.431 -4.046 6.295 1.00 0.00 H new ATOM 0 HA LEU A 16 39.732 -4.918 5.450 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.046 -2.516 7.149 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.883 -3.823 7.259 1.00 0.00 H new ATOM 0 HG LEU A 16 40.112 -4.034 9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.460 -6.071 8.996 1.00 0.00 H new ATOM 0 HD12 LEU A 16 39.954 -6.167 8.052 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.498 -5.835 7.232 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.557 -3.856 9.376 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.634 -3.551 7.624 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.831 -2.380 8.696 1.00 0.00 H new ATOM 245 N HIS A 17 39.583 -3.217 3.716 1.00 0.00 N ATOM 246 CA HIS A 17 39.460 -2.229 2.651 1.00 0.00 C ATOM 247 C HIS A 17 38.660 -1.009 3.100 1.00 0.00 C ATOM 248 O HIS A 17 37.576 -1.132 3.673 1.00 0.00 O ATOM 249 CB HIS A 17 38.804 -2.844 1.417 1.00 0.00 C ATOM 250 CG HIS A 17 37.315 -2.981 1.530 1.00 0.00 C ATOM 251 ND1 HIS A 17 36.702 -4.009 2.220 1.00 0.00 N ATOM 252 CD2 HIS A 17 36.314 -2.211 1.038 1.00 0.00 C ATOM 253 CE1 HIS A 17 35.391 -3.867 2.145 1.00 0.00 C ATOM 254 NE2 HIS A 17 35.130 -2.784 1.434 1.00 0.00 N ATOM 0 H HIS A 17 39.018 -4.056 3.585 1.00 0.00 H new ATOM 0 HA HIS A 17 40.469 -1.903 2.400 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.038 -2.230 0.548 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.238 -3.828 1.238 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.426 -1.315 0.446 1.00 0.00 H new ATOM 0 HE1 HIS A 17 34.658 -4.524 2.589 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.199 -2.430 1.214 1.00 0.00 H new ATOM 262 N ILE A 18 39.199 0.168 2.805 1.00 0.00 N ATOM 263 CA ILE A 18 38.545 1.427 3.139 1.00 0.00 C ATOM 264 C ILE A 18 38.513 2.324 1.902 1.00 0.00 C ATOM 265 O ILE A 18 39.488 2.400 1.156 1.00 0.00 O ATOM 266 CB ILE A 18 39.253 2.154 4.306 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.944 1.462 5.638 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.824 3.613 4.365 1.00 0.00 C ATOM 269 CD1 ILE A 18 39.948 0.398 6.021 1.00 0.00 C ATOM 0 H ILE A 18 40.096 0.276 2.331 1.00 0.00 H new ATOM 0 HA ILE A 18 37.529 1.205 3.465 1.00 0.00 H new ATOM 0 HB ILE A 18 40.328 2.112 4.131 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.906 2.213 6.427 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.954 1.010 5.581 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.332 4.109 5.192 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.086 4.107 3.430 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.746 3.669 4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.662 -0.046 6.975 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.970 -0.375 5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.937 0.847 6.112 1.00 0.00 H new ATOM 281 N PRO A 19 37.388 3.004 1.660 1.00 0.00 N ATOM 282 CA PRO A 19 37.225 3.878 0.492 1.00 0.00 C ATOM 283 C PRO A 19 38.260 5.001 0.431 1.00 0.00 C ATOM 284 O PRO A 19 39.341 4.829 -0.139 1.00 0.00 O ATOM 285 CB PRO A 19 35.806 4.439 0.660 1.00 0.00 C ATOM 286 CG PRO A 19 35.484 4.241 2.103 1.00 0.00 C ATOM 287 CD PRO A 19 36.176 2.967 2.492 1.00 0.00 C ATOM 0 HA PRO A 19 37.372 3.334 -0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.763 5.493 0.387 1.00 0.00 H new ATOM 0 HB3 PRO A 19 35.096 3.915 0.021 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.837 5.079 2.703 1.00 0.00 H new ATOM 0 HG3 PRO A 19 34.408 4.168 2.259 1.00 0.00 H new ATOM 0 HD2 PRO A 19 36.413 2.941 3.556 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.564 2.090 2.280 1.00 0.00 H new ATOM 295 N ASN A 20 37.934 6.145 1.023 1.00 0.00 N ATOM 296 CA ASN A 20 38.835 7.298 1.031 1.00 0.00 C ATOM 297 C ASN A 20 40.291 6.893 1.288 1.00 0.00 C ATOM 298 O ASN A 20 41.214 7.632 0.952 1.00 0.00 O ATOM 299 CB ASN A 20 38.383 8.305 2.095 1.00 0.00 C ATOM 300 CG ASN A 20 37.004 8.869 1.812 1.00 0.00 C ATOM 301 OD1 ASN A 20 36.657 9.144 0.665 1.00 0.00 O ATOM 302 ND2 ASN A 20 36.211 9.049 2.866 1.00 0.00 N ATOM 0 H ASN A 20 37.049 6.301 1.506 1.00 0.00 H new ATOM 0 HA ASN A 20 38.790 7.755 0.042 1.00 0.00 H new ATOM 0 HB2 ASN A 20 38.381 7.820 3.071 1.00 0.00 H new ATOM 0 HB3 ASN A 20 39.103 9.122 2.146 1.00 0.00 H new ATOM 0 HD21 ASN A 20 35.273 9.429 2.740 1.00 0.00 H new ATOM 0 HD22 ASN A 20 36.541 8.806 3.800 1.00 0.00 H new ATOM 309 N ILE A 21 40.489 5.726 1.897 1.00 0.00 N ATOM 310 CA ILE A 21 41.820 5.233 2.213 1.00 0.00 C ATOM 311 C ILE A 21 42.351 4.276 1.144 1.00 0.00 C ATOM 312 O ILE A 21 43.218 4.646 0.349 1.00 0.00 O ATOM 313 CB ILE A 21 41.833 4.522 3.581 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.459 5.501 4.700 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.194 3.901 3.843 1.00 0.00 C ATOM 316 CD1 ILE A 21 42.211 6.813 4.636 1.00 0.00 C ATOM 0 H ILE A 21 39.734 5.102 2.182 1.00 0.00 H new ATOM 0 HA ILE A 21 42.473 6.105 2.247 1.00 0.00 H new ATOM 0 HB ILE A 21 41.090 3.725 3.564 1.00 0.00 H new ATOM 0 HG12 ILE A 21 40.389 5.703 4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 21 41.651 5.029 5.663 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.186 3.403 4.813 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.418 3.173 3.063 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.956 4.680 3.841 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.894 7.454 5.458 1.00 0.00 H new ATOM 0 HD12 ILE A 21 43.281 6.623 4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.000 7.308 3.688 1.00 0.00 H new ATOM 328 N THR A 22 41.844 3.044 1.138 1.00 0.00 N ATOM 329 CA THR A 22 42.293 2.038 0.179 1.00 0.00 C ATOM 330 C THR A 22 41.695 2.252 -1.207 1.00 0.00 C ATOM 331 O THR A 22 41.989 1.492 -2.132 1.00 0.00 O ATOM 332 CB THR A 22 41.969 0.627 0.670 1.00 0.00 C ATOM 333 OG1 THR A 22 40.571 0.411 0.706 1.00 0.00 O ATOM 334 CG2 THR A 22 42.515 0.331 2.048 1.00 0.00 C ATOM 0 H THR A 22 41.125 2.720 1.784 1.00 0.00 H new ATOM 0 HA THR A 22 43.374 2.149 0.098 1.00 0.00 H new ATOM 0 HB THR A 22 42.451 -0.040 -0.045 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.105 1.271 0.641 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.249 -0.686 2.334 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.600 0.433 2.039 1.00 0.00 H new ATOM 0 HG23 THR A 22 42.090 1.033 2.766 1.00 0.00 H new ATOM 342 N ASP A 23 40.872 3.287 -1.372 1.00 0.00 N ATOM 343 CA ASP A 23 40.283 3.564 -2.680 1.00 0.00 C ATOM 344 C ASP A 23 41.354 3.381 -3.738 1.00 0.00 C ATOM 345 O ASP A 23 41.092 2.923 -4.851 1.00 0.00 O ATOM 346 CB ASP A 23 39.727 4.989 -2.742 1.00 0.00 C ATOM 347 CG ASP A 23 39.309 5.388 -4.143 1.00 0.00 C ATOM 348 OD1 ASP A 23 39.501 4.580 -5.075 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.793 6.513 -4.311 1.00 0.00 O ATOM 0 H ASP A 23 40.602 3.935 -0.632 1.00 0.00 H new ATOM 0 HA ASP A 23 39.456 2.876 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 23 38.870 5.071 -2.073 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.482 5.686 -2.379 1.00 0.00 H new ATOM 354 N ASN A 24 42.577 3.720 -3.355 1.00 0.00 N ATOM 355 CA ASN A 24 43.726 3.578 -4.238 1.00 0.00 C ATOM 356 C ASN A 24 44.416 2.249 -3.979 1.00 0.00 C ATOM 357 O ASN A 24 44.789 1.951 -2.847 1.00 0.00 O ATOM 358 CB ASN A 24 44.716 4.721 -4.008 1.00 0.00 C ATOM 359 CG ASN A 24 45.404 5.164 -5.285 1.00 0.00 C ATOM 360 OD1 ASN A 24 45.474 4.419 -6.261 1.00 0.00 O ATOM 361 ND2 ASN A 24 45.924 6.385 -5.278 1.00 0.00 N ATOM 0 H ASN A 24 42.800 4.097 -2.434 1.00 0.00 H new ATOM 0 HA ASN A 24 43.378 3.611 -5.271 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.190 5.569 -3.570 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.468 4.405 -3.285 1.00 0.00 H new ATOM 0 HD21 ASN A 24 46.405 6.739 -6.105 1.00 0.00 H new ATOM 0 HD22 ASN A 24 45.843 6.969 -4.446 1.00 0.00 H new ATOM 368 N PRO A 25 44.595 1.427 -5.023 1.00 0.00 N ATOM 369 CA PRO A 25 45.239 0.128 -4.888 1.00 0.00 C ATOM 370 C PRO A 25 46.556 0.238 -4.144 1.00 0.00 C ATOM 371 O PRO A 25 46.976 -0.685 -3.446 1.00 0.00 O ATOM 372 CB PRO A 25 45.487 -0.316 -6.334 1.00 0.00 C ATOM 373 CG PRO A 25 45.145 0.859 -7.195 1.00 0.00 C ATOM 374 CD PRO A 25 44.186 1.696 -6.405 1.00 0.00 C ATOM 0 HA PRO A 25 44.628 -0.574 -4.321 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.526 -0.614 -6.477 1.00 0.00 H new ATOM 0 HB3 PRO A 25 44.870 -1.178 -6.588 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.039 1.428 -7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 25 44.696 0.535 -8.134 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.270 2.754 -6.654 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.151 1.407 -6.586 1.00 0.00 H new ATOM 382 N CYS A 26 47.199 1.388 -4.291 1.00 0.00 N ATOM 383 CA CYS A 26 48.470 1.640 -3.624 1.00 0.00 C ATOM 384 C CYS A 26 48.266 1.685 -2.119 1.00 0.00 C ATOM 385 O CYS A 26 49.212 1.526 -1.346 1.00 0.00 O ATOM 386 CB CYS A 26 49.109 2.950 -4.104 1.00 0.00 C ATOM 387 SG CYS A 26 49.716 2.914 -5.824 1.00 0.00 S ATOM 0 H CYS A 26 46.862 2.161 -4.865 1.00 0.00 H new ATOM 0 HA CYS A 26 49.147 0.824 -3.877 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.377 3.752 -4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.941 3.196 -3.444 1.00 0.00 H new ATOM 0 HG CYS A 26 50.233 4.068 -6.126 1.00 0.00 H new ATOM 392 N ILE A 27 47.020 1.909 -1.705 1.00 0.00 N ATOM 393 CA ILE A 27 46.695 1.978 -0.291 1.00 0.00 C ATOM 394 C ILE A 27 45.847 0.791 0.161 1.00 0.00 C ATOM 395 O ILE A 27 44.811 0.483 -0.429 1.00 0.00 O ATOM 396 CB ILE A 27 45.945 3.272 0.067 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.698 4.496 -0.448 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.760 3.362 1.577 1.00 0.00 C ATOM 399 CD1 ILE A 27 45.966 5.795 -0.191 1.00 0.00 C ATOM 0 H ILE A 27 46.225 2.045 -2.330 1.00 0.00 H new ATOM 0 HA ILE A 27 47.653 1.959 0.229 1.00 0.00 H new ATOM 0 HB ILE A 27 44.966 3.250 -0.412 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.678 4.538 0.027 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.867 4.387 -1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.228 4.281 1.824 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.184 2.504 1.925 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.735 3.365 2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.553 6.627 -0.580 1.00 0.00 H new ATOM 0 HD12 ILE A 27 44.996 5.771 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 27 45.820 5.925 0.881 1.00 0.00 H new ATOM 411 N SER A 28 46.287 0.162 1.242 1.00 0.00 N ATOM 412 CA SER A 28 45.587 -0.969 1.841 1.00 0.00 C ATOM 413 C SER A 28 45.640 -0.804 3.353 1.00 0.00 C ATOM 414 O SER A 28 46.495 -0.075 3.837 1.00 0.00 O ATOM 415 CB SER A 28 46.232 -2.289 1.419 1.00 0.00 C ATOM 416 OG SER A 28 47.592 -2.334 1.811 1.00 0.00 O ATOM 0 H SER A 28 47.143 0.422 1.731 1.00 0.00 H new ATOM 0 HA SER A 28 44.551 -0.991 1.502 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.692 -3.122 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 28 46.157 -2.406 0.338 1.00 0.00 H new ATOM 0 HG SER A 28 47.985 -3.188 1.533 1.00 0.00 H new ATOM 422 N CYS A 29 44.759 -1.467 4.105 1.00 0.00 N ATOM 423 CA CYS A 29 44.770 -1.343 5.542 1.00 0.00 C ATOM 424 C CYS A 29 44.711 -2.718 6.153 1.00 0.00 C ATOM 425 O CYS A 29 43.868 -3.519 5.760 1.00 0.00 O ATOM 426 CB CYS A 29 43.557 -0.559 6.033 1.00 0.00 C ATOM 427 SG CYS A 29 43.361 1.081 5.285 1.00 0.00 S ATOM 0 H CYS A 29 44.039 -2.088 3.735 1.00 0.00 H new ATOM 0 HA CYS A 29 45.680 -0.818 5.832 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.659 -1.144 5.834 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.629 -0.444 7.114 1.00 0.00 H new ATOM 432 N VAL A 30 45.544 -2.980 7.139 1.00 0.00 N ATOM 433 CA VAL A 30 45.485 -4.260 7.799 1.00 0.00 C ATOM 434 C VAL A 30 45.154 -4.061 9.219 1.00 0.00 C ATOM 435 O VAL A 30 45.644 -3.159 9.887 1.00 0.00 O ATOM 436 CB VAL A 30 46.734 -5.117 7.671 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.845 -4.608 8.578 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.401 -6.574 7.953 1.00 0.00 C ATOM 0 H VAL A 30 46.253 -2.338 7.492 1.00 0.00 H new ATOM 0 HA VAL A 30 44.706 -4.821 7.283 1.00 0.00 H new ATOM 0 HB VAL A 30 47.101 -5.046 6.647 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.725 -5.241 8.465 1.00 0.00 H new ATOM 0 HG12 VAL A 30 48.097 -3.583 8.305 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.509 -4.635 9.615 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.303 -7.178 7.858 1.00 0.00 H new ATOM 0 HG22 VAL A 30 46.006 -6.668 8.965 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.655 -6.922 7.238 1.00 0.00 H new ATOM 448 N CYS A 31 44.258 -4.877 9.645 1.00 0.00 N ATOM 449 CA CYS A 31 43.755 -4.766 10.974 1.00 0.00 C ATOM 450 C CYS A 31 44.843 -4.770 12.048 1.00 0.00 C ATOM 451 O CYS A 31 45.150 -5.811 12.627 1.00 0.00 O ATOM 452 CB CYS A 31 42.743 -5.854 11.281 1.00 0.00 C ATOM 453 SG CYS A 31 42.138 -5.772 12.990 1.00 0.00 S ATOM 0 H CYS A 31 43.854 -5.634 9.093 1.00 0.00 H new ATOM 0 HA CYS A 31 43.269 -3.791 11.008 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.900 -5.767 10.595 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.197 -6.829 11.105 1.00 0.00 H new ATOM 458 N LEU A 32 45.386 -3.594 12.346 1.00 0.00 N ATOM 459 CA LEU A 32 46.395 -3.467 13.391 1.00 0.00 C ATOM 460 C LEU A 32 45.750 -2.994 14.683 1.00 0.00 C ATOM 461 O LEU A 32 45.112 -1.943 14.718 1.00 0.00 O ATOM 462 CB LEU A 32 47.472 -2.462 12.999 1.00 0.00 C ATOM 463 CG LEU A 32 48.388 -2.032 14.142 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.446 -3.091 14.411 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.037 -0.692 13.836 1.00 0.00 C ATOM 0 H LEU A 32 45.145 -2.719 11.881 1.00 0.00 H new ATOM 0 HA LEU A 32 46.850 -4.448 13.528 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.082 -2.894 12.205 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.990 -1.576 12.585 1.00 0.00 H new ATOM 0 HG LEU A 32 47.781 -1.920 15.040 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.088 -2.764 15.229 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.961 -4.029 14.682 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.048 -3.240 13.515 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.686 -0.404 14.664 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.628 -0.774 12.924 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.264 0.064 13.701 1.00 0.00 H new ATOM 477 N ASN A 33 45.919 -3.758 15.752 1.00 0.00 N ATOM 478 CA ASN A 33 45.349 -3.374 17.033 1.00 0.00 C ATOM 479 C ASN A 33 43.897 -2.954 16.854 1.00 0.00 C ATOM 480 O ASN A 33 43.444 -1.985 17.460 1.00 0.00 O ATOM 481 CB ASN A 33 46.154 -2.220 17.630 1.00 0.00 C ATOM 482 CG ASN A 33 47.581 -2.616 17.946 1.00 0.00 C ATOM 483 OD1 ASN A 33 47.908 -3.799 18.018 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.441 -1.623 18.132 1.00 0.00 N ATOM 0 H ASN A 33 46.439 -4.636 15.759 1.00 0.00 H new ATOM 0 HA ASN A 33 45.388 -4.227 17.710 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.158 -1.383 16.931 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.666 -1.873 18.541 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.418 -1.827 18.344 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.126 -0.655 18.063 1.00 0.00 H new ATOM 491 N GLN A 34 43.183 -3.676 15.998 1.00 0.00 N ATOM 492 CA GLN A 34 41.787 -3.365 15.707 1.00 0.00 C ATOM 493 C GLN A 34 41.673 -2.050 14.975 1.00 0.00 C ATOM 494 O GLN A 34 40.669 -1.343 15.069 1.00 0.00 O ATOM 495 CB GLN A 34 40.974 -3.272 16.973 1.00 0.00 C ATOM 496 CG GLN A 34 40.834 -4.581 17.711 1.00 0.00 C ATOM 497 CD GLN A 34 40.391 -5.719 16.816 1.00 0.00 C ATOM 498 OE1 GLN A 34 39.418 -5.599 16.072 1.00 0.00 O ATOM 499 NE2 GLN A 34 41.103 -6.838 16.893 1.00 0.00 N ATOM 0 H GLN A 34 43.548 -4.483 15.492 1.00 0.00 H new ATOM 0 HA GLN A 34 41.403 -4.173 15.085 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.436 -2.541 17.636 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.980 -2.897 16.728 1.00 0.00 H new ATOM 0 HG2 GLN A 34 41.789 -4.837 18.170 1.00 0.00 H new ATOM 0 HG3 GLN A 34 40.114 -4.461 18.520 1.00 0.00 H new ATOM 0 HE21 GLN A 34 41.902 -6.892 17.525 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.850 -7.644 16.321 1.00 0.00 H new ATOM 508 N LYS A 35 42.708 -1.744 14.244 1.00 0.00 N ATOM 509 CA LYS A 35 42.762 -0.517 13.463 1.00 0.00 C ATOM 510 C LYS A 35 43.266 -0.810 12.065 1.00 0.00 C ATOM 511 O LYS A 35 44.271 -1.490 11.889 1.00 0.00 O ATOM 512 CB LYS A 35 43.667 0.518 14.135 1.00 0.00 C ATOM 513 CG LYS A 35 43.172 0.962 15.505 1.00 0.00 C ATOM 514 CD LYS A 35 44.101 1.989 16.135 1.00 0.00 C ATOM 515 CE LYS A 35 43.686 2.315 17.562 1.00 0.00 C ATOM 516 NZ LYS A 35 42.374 3.015 17.615 1.00 0.00 N ATOM 0 H LYS A 35 43.540 -2.328 14.166 1.00 0.00 H new ATOM 0 HA LYS A 35 41.754 -0.108 13.403 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.669 0.101 14.237 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.750 1.391 13.487 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.172 1.386 15.411 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.090 0.095 16.161 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.122 1.609 16.130 1.00 0.00 H new ATOM 0 HD3 LYS A 35 44.097 2.900 15.537 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.629 1.394 18.142 1.00 0.00 H new ATOM 0 HE3 LYS A 35 44.449 2.939 18.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 42.161 3.279 18.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 42.414 3.872 17.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 41.629 2.384 17.257 1.00 0.00 H new ATOM 530 N ALA A 36 42.572 -0.291 11.073 1.00 0.00 N ATOM 531 CA ALA A 36 42.967 -0.511 9.695 1.00 0.00 C ATOM 532 C ALA A 36 44.354 0.024 9.444 1.00 0.00 C ATOM 533 O ALA A 36 44.522 1.174 9.035 1.00 0.00 O ATOM 534 CB ALA A 36 41.993 0.141 8.744 1.00 0.00 C ATOM 0 H ALA A 36 41.737 0.282 11.192 1.00 0.00 H new ATOM 0 HA ALA A 36 42.964 -1.587 9.519 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.312 -0.039 7.717 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.999 -0.281 8.895 1.00 0.00 H new ATOM 0 HB3 ALA A 36 41.964 1.214 8.932 1.00 0.00 H new ATOM 540 N GLU A 37 45.353 -0.803 9.694 1.00 0.00 N ATOM 541 CA GLU A 37 46.714 -0.379 9.491 1.00 0.00 C ATOM 542 C GLU A 37 46.985 -0.189 8.016 1.00 0.00 C ATOM 543 O GLU A 37 47.231 -1.153 7.292 1.00 0.00 O ATOM 544 CB GLU A 37 47.693 -1.395 10.051 1.00 0.00 C ATOM 545 CG GLU A 37 48.977 -0.768 10.569 1.00 0.00 C ATOM 546 CD GLU A 37 49.989 -1.799 11.024 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.713 -3.007 10.875 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.058 -1.397 11.526 1.00 0.00 O ATOM 0 H GLU A 37 45.244 -1.759 10.033 1.00 0.00 H new ATOM 0 HA GLU A 37 46.850 0.566 10.016 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.213 -1.945 10.860 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.938 -2.120 9.275 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.418 -0.153 9.785 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.742 -0.104 11.401 1.00 0.00 H new ATOM 555 N CYS A 38 46.910 1.042 7.558 1.00 0.00 N ATOM 556 CA CYS A 38 47.115 1.309 6.149 1.00 0.00 C ATOM 557 C CYS A 38 48.504 1.815 5.810 1.00 0.00 C ATOM 558 O CYS A 38 49.214 2.389 6.635 1.00 0.00 O ATOM 559 CB CYS A 38 46.086 2.305 5.631 1.00 0.00 C ATOM 560 SG CYS A 38 44.484 2.260 6.488 1.00 0.00 S ATOM 0 H CYS A 38 46.712 1.863 8.130 1.00 0.00 H new ATOM 0 HA CYS A 38 46.996 0.343 5.657 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.499 3.310 5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.920 2.116 4.570 1.00 0.00 H new ATOM 565 N LYS A 39 48.847 1.588 4.550 1.00 0.00 N ATOM 566 CA LYS A 39 50.113 1.993 3.979 1.00 0.00 C ATOM 567 C LYS A 39 49.892 2.362 2.523 1.00 0.00 C ATOM 568 O LYS A 39 49.109 1.709 1.826 1.00 0.00 O ATOM 569 CB LYS A 39 51.110 0.849 4.086 1.00 20.00 C ATOM 570 CG LYS A 39 51.399 0.437 5.513 1.00 20.00 C ATOM 571 CD LYS A 39 52.202 -0.843 5.556 1.00 20.00 C ATOM 572 CE LYS A 39 52.471 -1.283 6.982 1.00 20.00 C ATOM 573 NZ LYS A 39 53.875 -1.739 7.165 1.00 20.00 N ATOM 0 H LYS A 39 48.238 1.108 3.888 1.00 0.00 H new ATOM 0 HA LYS A 39 50.511 2.853 4.517 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.725 -0.011 3.538 1.00 20.00 H new ATOM 0 HB3 LYS A 39 52.043 1.143 3.604 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.947 1.231 6.021 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.462 0.301 6.053 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.664 -1.629 5.027 1.00 20.00 H new ATOM 0 HD3 LYS A 39 53.148 -0.698 5.034 1.00 20.00 H new ATOM 0 HE2 LYS A 39 52.266 -0.456 7.662 1.00 20.00 H new ATOM 0 HE3 LYS A 39 51.789 -2.091 7.248 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 54.019 -2.031 8.153 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 54.063 -2.544 6.534 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 54.525 -0.961 6.936 1.00 20.00 H new ATOM 587 N GLN A 40 50.556 3.406 2.063 1.00 0.00 N ATOM 588 CA GLN A 40 50.398 3.843 0.687 1.00 0.00 C ATOM 589 C GLN A 40 51.688 3.687 -0.109 1.00 0.00 C ATOM 590 O GLN A 40 52.786 3.902 0.407 1.00 0.00 O ATOM 591 CB GLN A 40 49.920 5.288 0.634 1.00 0.00 C ATOM 592 CG GLN A 40 49.703 5.790 -0.779 1.00 0.00 C ATOM 593 CD GLN A 40 49.527 7.291 -0.843 1.00 0.00 C ATOM 594 OE1 GLN A 40 50.387 8.047 -0.390 1.00 0.00 O ATOM 595 NE2 GLN A 40 48.410 7.730 -1.406 1.00 0.00 N ATOM 0 H GLN A 40 51.206 3.964 2.617 1.00 0.00 H new ATOM 0 HA GLN A 40 49.645 3.202 0.229 1.00 0.00 H new ATOM 0 HB2 GLN A 40 48.988 5.377 1.192 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.651 5.925 1.131 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.553 5.501 -1.398 1.00 0.00 H new ATOM 0 HG3 GLN A 40 48.822 5.306 -1.201 1.00 0.00 H new ATOM 0 HE21 GLN A 40 47.726 7.065 -1.768 1.00 0.00 H new ATOM 0 HE22 GLN A 40 48.235 8.732 -1.478 1.00 0.00 H new ATOM 604 N GLU A 41 51.535 3.310 -1.373 1.00 0.00 N ATOM 605 CA GLU A 41 52.649 3.113 -2.262 1.00 0.00 C ATOM 606 C GLU A 41 52.902 4.336 -3.118 1.00 0.00 C ATOM 607 O GLU A 41 51.983 4.960 -3.647 1.00 0.00 O ATOM 608 CB GLU A 41 52.406 1.917 -3.175 1.00 0.00 C ATOM 609 CG GLU A 41 53.513 1.736 -4.197 1.00 0.00 C ATOM 610 CD GLU A 41 54.823 1.320 -3.564 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.788 0.715 -2.471 1.00 0.00 O ATOM 612 OE2 GLU A 41 55.884 1.599 -4.158 1.00 0.00 O ATOM 0 H GLU A 41 50.626 3.134 -1.802 1.00 0.00 H new ATOM 0 HA GLU A 41 53.524 2.930 -1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.321 1.014 -2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.455 2.045 -3.692 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.211 0.984 -4.926 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.656 2.669 -4.742 1.00 0.00 H new ATOM 619 N LYS A 42 54.168 4.631 -3.270 1.00 0.00 N ATOM 620 CA LYS A 42 54.617 5.748 -4.091 1.00 0.00 C ATOM 621 C LYS A 42 55.649 5.285 -5.098 1.00 0.00 C ATOM 622 O LYS A 42 56.630 4.625 -4.758 1.00 0.00 O ATOM 623 CB LYS A 42 55.199 6.869 -3.241 1.00 0.00 C ATOM 624 CG LYS A 42 55.581 8.105 -4.041 1.00 0.00 C ATOM 625 CD LYS A 42 56.134 9.200 -3.144 1.00 0.00 C ATOM 626 CE LYS A 42 57.467 8.796 -2.540 1.00 0.00 C ATOM 627 NZ LYS A 42 57.836 9.657 -1.382 1.00 0.00 N ATOM 0 H LYS A 42 54.925 4.108 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 42 53.745 6.136 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.472 7.150 -2.479 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.081 6.497 -2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.325 7.838 -4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.707 8.478 -4.576 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.256 10.118 -3.719 1.00 0.00 H new ATOM 0 HD3 LYS A 42 55.422 9.415 -2.348 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.419 7.756 -2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 42 58.244 8.859 -3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.752 9.349 -0.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.907 10.647 -1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.107 9.578 -0.644 1.00 0.00 H new ATOM 641 N CYS A 43 55.402 5.640 -6.337 1.00 0.00 N ATOM 642 CA CYS A 43 56.280 5.277 -7.443 1.00 0.00 C ATOM 643 C CYS A 43 57.276 6.391 -7.747 1.00 0.00 C ATOM 644 O CYS A 43 56.937 7.572 -7.700 1.00 0.00 O ATOM 645 CB CYS A 43 55.444 4.974 -8.684 1.00 0.00 C ATOM 646 SG CYS A 43 54.160 3.707 -8.422 1.00 0.00 S ATOM 0 H CYS A 43 54.588 6.189 -6.615 1.00 0.00 H new ATOM 0 HA CYS A 43 56.844 4.390 -7.155 1.00 0.00 H new ATOM 0 HB2 CYS A 43 54.968 5.894 -9.022 1.00 0.00 H new ATOM 0 HB3 CYS A 43 56.107 4.645 -9.484 1.00 0.00 H new ATOM 0 HG CYS A 43 53.503 3.520 -9.528 1.00 0.00 H new