USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=8 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 Set 1.1: A 17 HIS :FLIP no HD1:sc= -0.633 F(o=-1.3,f=-0.63) USER MOD Set 1.2: A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -3.09! C(o=-3.9!,f=-3.1!) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 22 THR OG1 : rot -1:sc= 0.412 USER MOD Single : A 24 ASN : amide:sc= -2.22! C(o=-2.2!,f=-4.5!) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0206 K(o=-0.021,f=-1) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN :FLIP amide:sc= -1.94! C(o=-3.5!,f=-1.9!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 CYS SG : rot -23:sc= 0.161 USER MOD ----------------------------------------------------------------- ATOM 113 N ALA A 7 37.894 3.229 11.277 1.00 0.00 N ATOM 114 CA ALA A 7 37.422 1.902 10.902 1.00 0.00 C ATOM 115 C ALA A 7 37.988 0.837 11.838 1.00 0.00 C ATOM 116 O ALA A 7 39.193 0.797 12.087 1.00 0.00 O ATOM 117 CB ALA A 7 37.802 1.596 9.460 1.00 0.00 C ATOM 0 HA ALA A 7 36.336 1.888 10.990 1.00 0.00 H new ATOM 0 HB1 ALA A 7 37.444 0.602 9.192 1.00 0.00 H new ATOM 0 HB2 ALA A 7 37.349 2.335 8.800 1.00 0.00 H new ATOM 0 HB3 ALA A 7 38.886 1.631 9.354 1.00 0.00 H new ATOM 123 N SER A 8 37.116 -0.022 12.357 1.00 0.00 N ATOM 124 CA SER A 8 37.542 -1.082 13.265 1.00 0.00 C ATOM 125 C SER A 8 37.331 -2.459 12.645 1.00 0.00 C ATOM 126 O SER A 8 36.442 -2.651 11.816 1.00 0.00 O ATOM 127 CB SER A 8 36.787 -0.987 14.591 1.00 0.00 C ATOM 128 OG SER A 8 35.385 -1.035 14.386 1.00 0.00 O ATOM 0 H SER A 8 36.114 -0.005 12.166 1.00 0.00 H new ATOM 0 HA SER A 8 38.608 -0.950 13.451 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.090 -1.805 15.245 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.052 -0.059 15.098 1.00 0.00 H new ATOM 0 HG SER A 8 34.926 -0.974 15.250 1.00 0.00 H new ATOM 134 N CYS A 9 38.159 -3.412 13.055 1.00 0.00 N ATOM 135 CA CYS A 9 38.078 -4.778 12.551 1.00 0.00 C ATOM 136 C CYS A 9 38.181 -5.767 13.702 1.00 0.00 C ATOM 137 O CYS A 9 38.485 -5.377 14.829 1.00 0.00 O ATOM 138 CB CYS A 9 39.181 -5.003 11.521 1.00 0.00 C ATOM 139 SG CYS A 9 39.391 -6.702 10.919 1.00 0.00 S ATOM 0 H CYS A 9 38.900 -3.262 13.740 1.00 0.00 H new ATOM 0 HA CYS A 9 37.115 -4.936 12.065 1.00 0.00 H new ATOM 0 HB2 CYS A 9 38.984 -4.359 10.664 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.126 -4.676 11.955 1.00 0.00 H new ATOM 144 N GLU A 10 37.896 -7.036 13.436 1.00 0.00 N ATOM 145 CA GLU A 10 37.935 -8.034 14.490 1.00 0.00 C ATOM 146 C GLU A 10 39.202 -8.885 14.457 1.00 0.00 C ATOM 147 O GLU A 10 39.640 -9.392 15.490 1.00 0.00 O ATOM 148 CB GLU A 10 36.710 -8.941 14.399 1.00 0.00 C ATOM 149 CG GLU A 10 35.406 -8.254 14.768 1.00 0.00 C ATOM 150 CD GLU A 10 35.387 -7.778 16.207 1.00 0.00 C ATOM 151 OE1 GLU A 10 36.219 -8.258 17.003 1.00 0.00 O ATOM 152 OE2 GLU A 10 34.535 -6.924 16.538 1.00 0.00 O ATOM 0 H GLU A 10 37.640 -7.391 12.515 1.00 0.00 H new ATOM 0 HA GLU A 10 37.934 -7.491 15.435 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.631 -9.327 13.383 1.00 0.00 H new ATOM 0 HB3 GLU A 10 36.856 -9.799 15.056 1.00 0.00 H new ATOM 0 HG2 GLU A 10 35.247 -7.403 14.105 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.577 -8.943 14.606 1.00 0.00 H new ATOM 159 N ASN A 11 39.780 -9.055 13.277 1.00 0.00 N ATOM 160 CA ASN A 11 40.986 -9.865 13.137 1.00 0.00 C ATOM 161 C ASN A 11 42.239 -9.015 13.279 1.00 0.00 C ATOM 162 O ASN A 11 42.245 -7.839 12.939 1.00 0.00 O ATOM 163 CB ASN A 11 40.987 -10.584 11.791 1.00 0.00 C ATOM 164 CG ASN A 11 40.065 -11.788 11.777 1.00 0.00 C ATOM 165 OD1 ASN A 11 40.340 -12.752 12.648 1.00 0.00 O flip ATOM 166 ND2 ASN A 11 39.118 -11.851 10.994 1.00 0.00 N flip ATOM 0 H ASN A 11 39.438 -8.647 12.407 1.00 0.00 H new ATOM 0 HA ASN A 11 40.988 -10.606 13.936 1.00 0.00 H new ATOM 0 HB2 ASN A 11 40.682 -9.887 11.010 1.00 0.00 H new ATOM 0 HB3 ASN A 11 42.002 -10.904 11.554 1.00 0.00 H new ATOM 0 HD21 ASN A 11 38.944 -11.086 10.342 1.00 0.00 H new ATOM 0 HD22 ASN A 11 38.507 -12.668 10.997 1.00 0.00 H new ATOM 173 N GLU A 12 43.301 -9.620 13.788 1.00 0.00 N ATOM 174 CA GLU A 12 44.557 -8.919 13.973 1.00 0.00 C ATOM 175 C GLU A 12 45.481 -9.137 12.785 1.00 0.00 C ATOM 176 O GLU A 12 46.217 -10.120 12.727 1.00 0.00 O ATOM 177 CB GLU A 12 45.241 -9.387 15.258 1.00 0.00 C ATOM 178 CG GLU A 12 46.518 -8.629 15.580 1.00 0.00 C ATOM 179 CD GLU A 12 47.237 -9.186 16.793 1.00 0.00 C ATOM 180 OE1 GLU A 12 46.821 -10.254 17.290 1.00 0.00 O ATOM 181 OE2 GLU A 12 48.214 -8.554 17.245 1.00 0.00 O ATOM 0 H GLU A 12 43.316 -10.597 14.080 1.00 0.00 H new ATOM 0 HA GLU A 12 44.341 -7.853 14.051 1.00 0.00 H new ATOM 0 HB2 GLU A 12 44.545 -9.279 16.090 1.00 0.00 H new ATOM 0 HB3 GLU A 12 45.471 -10.449 15.171 1.00 0.00 H new ATOM 0 HG2 GLU A 12 47.185 -8.666 14.719 1.00 0.00 H new ATOM 0 HG3 GLU A 12 46.279 -7.580 15.754 1.00 0.00 H new ATOM 188 N GLY A 13 45.443 -8.203 11.849 1.00 0.00 N ATOM 189 CA GLY A 13 46.292 -8.294 10.674 1.00 0.00 C ATOM 190 C GLY A 13 45.610 -8.926 9.475 1.00 0.00 C ATOM 191 O GLY A 13 46.169 -9.823 8.845 1.00 0.00 O ATOM 0 H GLY A 13 44.840 -7.381 11.879 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.630 -7.294 10.403 1.00 0.00 H new ATOM 0 HA3 GLY A 13 47.180 -8.874 10.923 1.00 0.00 H new ATOM 195 N GLU A 14 44.411 -8.451 9.139 1.00 0.00 N ATOM 196 CA GLU A 14 43.685 -8.982 7.983 1.00 0.00 C ATOM 197 C GLU A 14 43.619 -7.979 6.883 1.00 0.00 C ATOM 198 O GLU A 14 44.487 -7.915 6.012 1.00 0.00 O ATOM 199 CB GLU A 14 42.273 -9.418 8.376 1.00 0.00 C ATOM 200 CG GLU A 14 42.160 -10.896 8.598 1.00 0.00 C ATOM 201 CD GLU A 14 40.746 -11.346 8.907 1.00 0.00 C ATOM 202 OE1 GLU A 14 39.886 -10.476 9.159 1.00 0.00 O ATOM 203 OE2 GLU A 14 40.498 -12.569 8.890 1.00 0.00 O ATOM 0 H GLU A 14 43.926 -7.709 9.643 1.00 0.00 H new ATOM 0 HA GLU A 14 44.233 -9.854 7.625 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.977 -8.895 9.285 1.00 0.00 H new ATOM 0 HB3 GLU A 14 41.575 -9.119 7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 14 42.515 -11.419 7.710 1.00 0.00 H new ATOM 0 HG3 GLU A 14 42.814 -11.185 9.421 1.00 0.00 H new ATOM 210 N VAL A 15 42.582 -7.219 6.912 1.00 0.00 N ATOM 211 CA VAL A 15 42.383 -6.220 5.905 1.00 0.00 C ATOM 212 C VAL A 15 41.037 -5.533 6.056 1.00 0.00 C ATOM 213 O VAL A 15 40.019 -6.157 6.351 1.00 0.00 O ATOM 214 CB VAL A 15 42.591 -6.843 4.531 1.00 0.00 C ATOM 215 CG1 VAL A 15 42.094 -8.260 4.533 1.00 0.00 C ATOM 216 CG2 VAL A 15 41.945 -6.019 3.431 1.00 0.00 C ATOM 0 H VAL A 15 41.851 -7.265 7.622 1.00 0.00 H new ATOM 0 HA VAL A 15 43.122 -5.428 6.026 1.00 0.00 H new ATOM 0 HB VAL A 15 43.660 -6.853 4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.246 -8.700 3.547 1.00 0.00 H new ATOM 0 HG12 VAL A 15 42.644 -8.837 5.277 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.032 -8.273 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.117 -6.499 2.468 1.00 0.00 H new ATOM 0 HG22 VAL A 15 40.873 -5.946 3.613 1.00 0.00 H new ATOM 0 HG23 VAL A 15 42.380 -5.020 3.421 1.00 0.00 H new ATOM 226 N LEU A 16 41.081 -4.220 5.907 1.00 0.00 N ATOM 227 CA LEU A 16 39.917 -3.363 6.080 1.00 0.00 C ATOM 228 C LEU A 16 39.975 -2.197 5.104 1.00 0.00 C ATOM 229 O LEU A 16 40.240 -1.055 5.487 1.00 0.00 O ATOM 230 CB LEU A 16 39.875 -2.829 7.525 1.00 0.00 C ATOM 231 CG LEU A 16 40.944 -3.400 8.478 1.00 0.00 C ATOM 232 CD1 LEU A 16 42.325 -3.270 7.895 1.00 0.00 C ATOM 233 CD2 LEU A 16 40.925 -2.703 9.820 1.00 0.00 C ATOM 0 H LEU A 16 41.931 -3.713 5.661 1.00 0.00 H new ATOM 0 HA LEU A 16 39.017 -3.945 5.883 1.00 0.00 H new ATOM 0 HB2 LEU A 16 39.982 -1.745 7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.891 -3.041 7.943 1.00 0.00 H new ATOM 0 HG LEU A 16 40.701 -4.454 8.614 1.00 0.00 H new ATOM 0 HD11 LEU A 16 43.055 -3.682 8.592 1.00 0.00 H new ATOM 0 HD12 LEU A 16 42.375 -3.816 6.953 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.547 -2.218 7.717 1.00 0.00 H new ATOM 0 HD21 LEU A 16 41.692 -3.133 10.464 1.00 0.00 H new ATOM 0 HD22 LEU A 16 41.122 -1.640 9.681 1.00 0.00 H new ATOM 0 HD23 LEU A 16 39.947 -2.833 10.284 1.00 0.00 H new ATOM 245 N HIS A 17 39.747 -2.502 3.841 1.00 0.00 N ATOM 246 CA HIS A 17 39.791 -1.502 2.778 1.00 0.00 C ATOM 247 C HIS A 17 38.795 -0.364 3.004 1.00 0.00 C ATOM 248 O HIS A 17 37.626 -0.590 3.313 1.00 0.00 O ATOM 249 CB HIS A 17 39.508 -2.160 1.427 1.00 0.00 C ATOM 250 CG HIS A 17 40.589 -3.088 0.972 1.00 0.00 C ATOM 251 ND1 HIS A 17 41.834 -2.836 0.506 1.00 0.00 N flip ATOM 252 CD2 HIS A 17 40.446 -4.460 0.957 1.00 0.00 C flip ATOM 253 CE1 HIS A 17 42.416 -4.047 0.223 1.00 0.00 C flip ATOM 254 NE2 HIS A 17 41.559 -5.010 0.503 1.00 0.00 N flip ATOM 0 H HIS A 17 39.527 -3.444 3.518 1.00 0.00 H new ATOM 0 HA HIS A 17 40.793 -1.073 2.787 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.570 -2.712 1.491 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.369 -1.382 0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.564 -5.000 1.267 1.00 0.00 H new ATOM 0 HE1 HIS A 17 43.414 -4.188 -0.166 1.00 0.00 H new ATOM 0 HE2 HIS A 17 41.727 -6.010 0.389 1.00 0.00 H new ATOM 262 N ILE A 18 39.278 0.865 2.817 1.00 0.00 N ATOM 263 CA ILE A 18 38.457 2.062 2.962 1.00 0.00 C ATOM 264 C ILE A 18 38.579 2.927 1.707 1.00 0.00 C ATOM 265 O ILE A 18 39.642 2.990 1.098 1.00 0.00 O ATOM 266 CB ILE A 18 38.871 2.897 4.193 1.00 0.00 C ATOM 267 CG1 ILE A 18 39.654 2.040 5.191 1.00 0.00 C ATOM 268 CG2 ILE A 18 37.647 3.504 4.864 1.00 0.00 C ATOM 269 CD1 ILE A 18 38.801 1.027 5.918 1.00 0.00 C ATOM 0 H ILE A 18 40.247 1.056 2.562 1.00 0.00 H new ATOM 0 HA ILE A 18 37.426 1.738 3.101 1.00 0.00 H new ATOM 0 HB ILE A 18 39.517 3.706 3.852 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.451 1.518 4.662 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.131 2.693 5.922 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.959 4.089 5.729 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.128 4.151 4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 18 36.977 2.708 5.187 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.422 0.456 6.608 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.019 1.543 6.476 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.345 0.350 5.196 1.00 0.00 H new ATOM 281 N PRO A 19 37.491 3.594 1.294 1.00 0.00 N ATOM 282 CA PRO A 19 37.488 4.441 0.094 1.00 0.00 C ATOM 283 C PRO A 19 38.630 5.463 0.079 1.00 0.00 C ATOM 284 O PRO A 19 39.693 5.205 -0.480 1.00 0.00 O ATOM 285 CB PRO A 19 36.119 5.146 0.146 1.00 0.00 C ATOM 286 CG PRO A 19 35.585 4.881 1.516 1.00 0.00 C ATOM 287 CD PRO A 19 36.175 3.569 1.939 1.00 0.00 C ATOM 0 HA PRO A 19 37.640 3.852 -0.810 1.00 0.00 H new ATOM 0 HB2 PRO A 19 36.222 6.216 -0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 19 35.448 4.756 -0.619 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.866 5.677 2.206 1.00 0.00 H new ATOM 0 HG3 PRO A 19 34.496 4.836 1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 19 36.255 3.490 3.023 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.573 2.725 1.602 1.00 0.00 H new ATOM 295 N ASN A 20 38.404 6.617 0.699 1.00 0.00 N ATOM 296 CA ASN A 20 39.404 7.686 0.751 1.00 0.00 C ATOM 297 C ASN A 20 40.807 7.153 1.043 1.00 0.00 C ATOM 298 O ASN A 20 41.805 7.812 0.747 1.00 0.00 O ATOM 299 CB ASN A 20 39.016 8.712 1.818 1.00 0.00 C ATOM 300 CG ASN A 20 39.811 9.998 1.704 1.00 0.00 C ATOM 301 OD1 ASN A 20 40.085 10.480 0.606 1.00 0.00 O ATOM 302 ND2 ASN A 20 40.184 10.562 2.848 1.00 0.00 N ATOM 0 H ASN A 20 37.531 6.840 1.177 1.00 0.00 H new ATOM 0 HA ASN A 20 39.426 8.156 -0.232 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.953 8.937 1.731 1.00 0.00 H new ATOM 0 HB3 ASN A 20 39.171 8.280 2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 20 40.720 11.430 2.838 1.00 0.00 H new ATOM 0 HD22 ASN A 20 39.934 10.127 3.736 1.00 0.00 H new ATOM 309 N ILE A 21 40.880 5.972 1.637 1.00 0.00 N ATOM 310 CA ILE A 21 42.154 5.361 1.985 1.00 0.00 C ATOM 311 C ILE A 21 42.642 4.420 0.890 1.00 0.00 C ATOM 312 O ILE A 21 43.579 4.732 0.157 1.00 0.00 O ATOM 313 CB ILE A 21 42.035 4.580 3.306 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.648 5.522 4.447 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.336 3.861 3.619 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.313 4.806 5.738 1.00 0.00 C ATOM 0 H ILE A 21 40.065 5.413 1.890 1.00 0.00 H new ATOM 0 HA ILE A 21 42.878 6.168 2.099 1.00 0.00 H new ATOM 0 HB ILE A 21 41.251 3.831 3.198 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.469 6.215 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.789 6.118 4.139 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.233 3.314 4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.568 3.163 2.815 1.00 0.00 H new ATOM 0 HG23 ILE A 21 44.141 4.590 3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.048 5.537 6.502 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.472 4.133 5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.178 4.231 6.070 1.00 0.00 H new ATOM 328 N THR A 22 42.006 3.259 0.802 1.00 0.00 N ATOM 329 CA THR A 22 42.373 2.249 -0.181 1.00 0.00 C ATOM 330 C THR A 22 41.828 2.568 -1.571 1.00 0.00 C ATOM 331 O THR A 22 42.045 1.801 -2.509 1.00 0.00 O ATOM 332 CB THR A 22 41.887 0.871 0.274 1.00 0.00 C ATOM 333 OG1 THR A 22 40.477 0.852 0.407 1.00 0.00 O ATOM 334 CG2 THR A 22 42.487 0.440 1.597 1.00 0.00 C ATOM 0 H THR A 22 41.228 2.993 1.405 1.00 0.00 H new ATOM 0 HA THR A 22 43.461 2.247 -0.254 1.00 0.00 H new ATOM 0 HB THR A 22 42.213 0.175 -0.499 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.117 1.739 0.199 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.104 -0.544 1.867 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.572 0.395 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 22 42.216 1.159 2.371 1.00 0.00 H new ATOM 342 N ASP A 23 41.141 3.701 -1.724 1.00 0.00 N ATOM 343 CA ASP A 23 40.615 4.067 -3.037 1.00 0.00 C ATOM 344 C ASP A 23 41.688 3.813 -4.078 1.00 0.00 C ATOM 345 O ASP A 23 41.401 3.479 -5.229 1.00 0.00 O ATOM 346 CB ASP A 23 40.186 5.537 -3.088 1.00 0.00 C ATOM 347 CG ASP A 23 39.726 5.950 -4.472 1.00 0.00 C ATOM 348 OD1 ASP A 23 39.491 5.055 -5.311 1.00 0.00 O ATOM 349 OD2 ASP A 23 39.602 7.168 -4.718 1.00 0.00 O ATOM 0 H ASP A 23 40.940 4.365 -0.976 1.00 0.00 H new ATOM 0 HA ASP A 23 39.732 3.460 -3.238 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.380 5.704 -2.374 1.00 0.00 H new ATOM 0 HB3 ASP A 23 41.020 6.168 -2.780 1.00 0.00 H new ATOM 354 N ASN A 24 42.931 3.962 -3.645 1.00 0.00 N ATOM 355 CA ASN A 24 44.080 3.737 -4.514 1.00 0.00 C ATOM 356 C ASN A 24 44.636 2.335 -4.305 1.00 0.00 C ATOM 357 O ASN A 24 44.790 1.877 -3.173 1.00 0.00 O ATOM 358 CB ASN A 24 45.166 4.781 -4.243 1.00 0.00 C ATOM 359 CG ASN A 24 45.884 5.213 -5.506 1.00 0.00 C ATOM 360 OD1 ASN A 24 45.301 5.235 -6.589 1.00 0.00 O ATOM 361 ND2 ASN A 24 47.158 5.561 -5.371 1.00 0.00 N ATOM 0 H ASN A 24 43.172 4.239 -2.693 1.00 0.00 H new ATOM 0 HA ASN A 24 43.754 3.833 -5.550 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.717 5.653 -3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.891 4.372 -3.539 1.00 0.00 H new ATOM 0 HD21 ASN A 24 47.694 5.862 -6.185 1.00 0.00 H new ATOM 0 HD22 ASN A 24 47.601 5.528 -4.453 1.00 0.00 H new ATOM 368 N PRO A 25 44.949 1.634 -5.403 1.00 0.00 N ATOM 369 CA PRO A 25 45.494 0.273 -5.352 1.00 0.00 C ATOM 370 C PRO A 25 46.704 0.188 -4.439 1.00 0.00 C ATOM 371 O PRO A 25 46.944 -0.830 -3.789 1.00 0.00 O ATOM 372 CB PRO A 25 45.914 0.004 -6.805 1.00 0.00 C ATOM 373 CG PRO A 25 45.881 1.338 -7.477 1.00 0.00 C ATOM 374 CD PRO A 25 44.806 2.106 -6.783 1.00 0.00 C ATOM 0 HA PRO A 25 44.773 -0.445 -4.961 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.910 -0.436 -6.852 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.233 -0.697 -7.288 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.843 1.844 -7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.667 1.237 -8.541 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.954 3.183 -6.865 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.819 1.888 -7.190 1.00 0.00 H new ATOM 382 N CYS A 26 47.459 1.272 -4.405 1.00 0.00 N ATOM 383 CA CYS A 26 48.656 1.353 -3.582 1.00 0.00 C ATOM 384 C CYS A 26 48.314 1.448 -2.096 1.00 0.00 C ATOM 385 O CYS A 26 49.184 1.273 -1.245 1.00 0.00 O ATOM 386 CB CYS A 26 49.507 2.548 -4.011 1.00 0.00 C ATOM 387 SG CYS A 26 50.180 2.396 -5.694 1.00 0.00 S ATOM 0 H CYS A 26 47.263 2.116 -4.943 1.00 0.00 H new ATOM 0 HA CYS A 26 49.226 0.436 -3.729 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.903 3.454 -3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.332 2.667 -3.308 1.00 0.00 H new ATOM 0 HG CYS A 26 50.885 3.451 -5.976 1.00 0.00 H new ATOM 392 N ILE A 27 47.051 1.730 -1.784 1.00 0.00 N ATOM 393 CA ILE A 27 46.631 1.846 -0.394 1.00 0.00 C ATOM 394 C ILE A 27 45.711 0.701 0.020 1.00 0.00 C ATOM 395 O ILE A 27 44.634 0.511 -0.546 1.00 0.00 O ATOM 396 CB ILE A 27 45.914 3.183 -0.126 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.778 4.353 -0.597 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.586 3.324 1.357 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.207 5.707 -0.235 1.00 0.00 C ATOM 0 H ILE A 27 46.310 1.881 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 27 47.543 1.802 0.201 1.00 0.00 H new ATOM 0 HB ILE A 27 44.980 3.195 -0.688 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.773 4.258 -0.162 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.897 4.295 -1.679 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.080 4.274 1.529 1.00 0.00 H new ATOM 0 HG22 ILE A 27 44.936 2.505 1.665 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.508 3.294 1.938 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.871 6.491 -0.600 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.224 5.822 -0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.114 5.785 0.848 1.00 0.00 H new ATOM 411 N SER A 28 46.143 -0.037 1.032 1.00 0.00 N ATOM 412 CA SER A 28 45.378 -1.155 1.577 1.00 0.00 C ATOM 413 C SER A 28 45.401 -1.044 3.089 1.00 0.00 C ATOM 414 O SER A 28 46.300 -0.404 3.625 1.00 0.00 O ATOM 415 CB SER A 28 45.973 -2.491 1.128 1.00 0.00 C ATOM 416 OG SER A 28 45.203 -3.581 1.605 1.00 0.00 O ATOM 0 H SER A 28 47.035 0.121 1.501 1.00 0.00 H new ATOM 0 HA SER A 28 44.352 -1.117 1.212 1.00 0.00 H new ATOM 0 HB2 SER A 28 46.019 -2.524 0.039 1.00 0.00 H new ATOM 0 HB3 SER A 28 46.996 -2.578 1.493 1.00 0.00 H new ATOM 0 HG SER A 28 45.604 -4.422 1.302 1.00 0.00 H new ATOM 422 N CYS A 29 44.446 -1.648 3.795 1.00 0.00 N ATOM 423 CA CYS A 29 44.437 -1.561 5.230 1.00 0.00 C ATOM 424 C CYS A 29 44.551 -2.945 5.800 1.00 0.00 C ATOM 425 O CYS A 29 44.100 -3.905 5.183 1.00 0.00 O ATOM 426 CB CYS A 29 43.128 -0.939 5.710 1.00 0.00 C ATOM 427 SG CYS A 29 42.760 0.688 4.994 1.00 0.00 S ATOM 0 H CYS A 29 43.684 -2.193 3.391 1.00 0.00 H new ATOM 0 HA CYS A 29 45.272 -0.942 5.557 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.309 -1.619 5.474 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.162 -0.845 6.795 1.00 0.00 H new ATOM 432 N VAL A 30 45.071 -3.053 6.999 1.00 0.00 N ATOM 433 CA VAL A 30 45.118 -4.337 7.634 1.00 0.00 C ATOM 434 C VAL A 30 44.699 -4.184 9.032 1.00 0.00 C ATOM 435 O VAL A 30 45.052 -3.229 9.717 1.00 0.00 O ATOM 436 CB VAL A 30 46.430 -5.101 7.531 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.447 -4.653 8.574 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.136 -6.590 7.628 1.00 0.00 C ATOM 0 H VAL A 30 45.459 -2.281 7.541 1.00 0.00 H new ATOM 0 HA VAL A 30 44.429 -4.968 7.074 1.00 0.00 H new ATOM 0 HB VAL A 30 46.889 -4.885 6.566 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.365 -5.229 8.458 1.00 0.00 H new ATOM 0 HG12 VAL A 30 47.664 -3.593 8.439 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.040 -4.816 9.572 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.068 -7.150 7.556 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.657 -6.805 8.583 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.472 -6.884 6.815 1.00 0.00 H new ATOM 448 N CYS A 31 43.861 -5.081 9.404 1.00 0.00 N ATOM 449 CA CYS A 31 43.268 -5.024 10.698 1.00 0.00 C ATOM 450 C CYS A 31 44.328 -4.950 11.802 1.00 0.00 C ATOM 451 O CYS A 31 44.609 -5.954 12.456 1.00 0.00 O ATOM 452 CB CYS A 31 42.373 -6.236 10.947 1.00 0.00 C ATOM 453 SG CYS A 31 41.041 -6.544 9.751 1.00 0.00 S ATOM 0 H CYS A 31 43.566 -5.870 8.830 1.00 0.00 H new ATOM 0 HA CYS A 31 42.665 -4.117 10.727 1.00 0.00 H new ATOM 0 HB2 CYS A 31 43.007 -7.122 10.983 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.923 -6.126 11.934 1.00 0.00 H new ATOM 458 N LEU A 32 44.912 -3.772 12.018 1.00 0.00 N ATOM 459 CA LEU A 32 45.925 -3.615 13.051 1.00 0.00 C ATOM 460 C LEU A 32 45.313 -3.151 14.360 1.00 0.00 C ATOM 461 O LEU A 32 44.742 -2.063 14.438 1.00 0.00 O ATOM 462 CB LEU A 32 46.985 -2.604 12.619 1.00 0.00 C ATOM 463 CG LEU A 32 47.871 -2.076 13.747 1.00 0.00 C ATOM 464 CD1 LEU A 32 48.956 -3.083 14.098 1.00 0.00 C ATOM 465 CD2 LEU A 32 48.486 -0.739 13.360 1.00 0.00 C ATOM 0 H LEU A 32 44.701 -2.922 11.495 1.00 0.00 H new ATOM 0 HA LEU A 32 46.385 -4.592 13.199 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.621 -3.067 11.864 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.487 -1.759 12.142 1.00 0.00 H new ATOM 0 HG LEU A 32 47.248 -1.927 14.629 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.574 -2.686 14.903 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.495 -4.017 14.421 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.577 -3.269 13.222 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.114 -0.378 14.175 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.092 -0.863 12.463 1.00 0.00 H new ATOM 0 HD23 LEU A 32 47.693 -0.017 13.165 1.00 0.00 H new ATOM 477 N ASN A 33 45.449 -3.970 15.394 1.00 0.00 N ATOM 478 CA ASN A 33 44.920 -3.611 16.695 1.00 0.00 C ATOM 479 C ASN A 33 43.474 -3.164 16.554 1.00 0.00 C ATOM 480 O ASN A 33 43.060 -2.166 17.142 1.00 0.00 O ATOM 481 CB ASN A 33 45.771 -2.492 17.294 1.00 0.00 C ATOM 482 CG ASN A 33 47.238 -2.867 17.369 1.00 0.00 C ATOM 483 OD1 ASN A 33 47.596 -4.041 17.275 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.099 -1.869 17.530 1.00 0.00 N ATOM 0 H ASN A 33 45.916 -4.876 15.355 1.00 0.00 H new ATOM 0 HA ASN A 33 44.953 -4.475 17.359 1.00 0.00 H new ATOM 0 HB2 ASN A 33 45.658 -1.590 16.692 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.406 -2.256 18.294 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.099 -2.062 17.580 1.00 0.00 H new ATOM 0 HD22 ASN A 33 47.760 -0.910 17.604 1.00 0.00 H new ATOM 491 N GLN A 34 42.718 -3.893 15.741 1.00 0.00 N ATOM 492 CA GLN A 34 41.324 -3.551 15.491 1.00 0.00 C ATOM 493 C GLN A 34 41.230 -2.211 14.793 1.00 0.00 C ATOM 494 O GLN A 34 40.260 -1.472 14.958 1.00 0.00 O ATOM 495 CB GLN A 34 40.546 -3.464 16.786 1.00 0.00 C ATOM 496 CG GLN A 34 40.306 -4.797 17.471 1.00 0.00 C ATOM 497 CD GLN A 34 39.601 -4.638 18.803 1.00 0.00 C ATOM 498 OE1 GLN A 34 39.549 -3.543 19.365 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.055 -5.732 19.319 1.00 0.00 N ATOM 0 H GLN A 34 43.046 -4.722 15.245 1.00 0.00 H new ATOM 0 HA GLN A 34 40.902 -4.336 14.863 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.082 -2.809 17.473 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.583 -2.995 16.585 1.00 0.00 H new ATOM 0 HG2 GLN A 34 39.709 -5.436 16.820 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.260 -5.301 17.625 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.121 -6.619 18.820 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.569 -5.686 20.215 1.00 0.00 H new ATOM 508 N LYS A 35 42.248 -1.904 14.021 1.00 0.00 N ATOM 509 CA LYS A 35 42.304 -0.649 13.294 1.00 0.00 C ATOM 510 C LYS A 35 42.791 -0.887 11.879 1.00 0.00 C ATOM 511 O LYS A 35 43.549 -1.820 11.624 1.00 0.00 O ATOM 512 CB LYS A 35 43.221 0.339 14.015 1.00 0.00 C ATOM 513 CG LYS A 35 42.779 0.643 15.436 1.00 0.00 C ATOM 514 CD LYS A 35 43.736 1.604 16.125 1.00 0.00 C ATOM 515 CE LYS A 35 43.846 2.917 15.368 1.00 0.00 C ATOM 516 NZ LYS A 35 44.235 4.045 16.260 1.00 0.00 N ATOM 0 H LYS A 35 43.056 -2.510 13.878 1.00 0.00 H new ATOM 0 HA LYS A 35 41.302 -0.223 13.250 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.233 -0.064 14.035 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.260 1.269 13.447 1.00 0.00 H new ATOM 0 HG2 LYS A 35 41.777 1.073 15.422 1.00 0.00 H new ATOM 0 HG3 LYS A 35 42.720 -0.284 16.006 1.00 0.00 H new ATOM 0 HD2 LYS A 35 43.392 1.796 17.141 1.00 0.00 H new ATOM 0 HD3 LYS A 35 44.721 1.144 16.204 1.00 0.00 H new ATOM 0 HE2 LYS A 35 44.582 2.815 14.571 1.00 0.00 H new ATOM 0 HE3 LYS A 35 42.891 3.143 14.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.299 4.921 15.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.520 4.160 17.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 45.158 3.842 16.693 1.00 0.00 H new ATOM 530 N ALA A 36 42.357 -0.048 10.956 1.00 0.00 N ATOM 531 CA ALA A 36 42.760 -0.197 9.572 1.00 0.00 C ATOM 532 C ALA A 36 44.204 0.192 9.378 1.00 0.00 C ATOM 533 O ALA A 36 44.523 1.366 9.189 1.00 0.00 O ATOM 534 CB ALA A 36 41.888 0.642 8.672 1.00 0.00 C ATOM 0 H ALA A 36 41.731 0.737 11.138 1.00 0.00 H new ATOM 0 HA ALA A 36 42.644 -1.248 9.309 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.206 0.517 7.637 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.850 0.326 8.773 1.00 0.00 H new ATOM 0 HB3 ALA A 36 41.977 1.691 8.954 1.00 0.00 H new ATOM 540 N GLU A 37 45.085 -0.791 9.417 1.00 0.00 N ATOM 541 CA GLU A 37 46.488 -0.518 9.236 1.00 0.00 C ATOM 542 C GLU A 37 46.764 -0.163 7.784 1.00 0.00 C ATOM 543 O GLU A 37 47.447 -0.902 7.075 1.00 0.00 O ATOM 544 CB GLU A 37 47.329 -1.718 9.633 1.00 0.00 C ATOM 545 CG GLU A 37 48.705 -1.352 10.162 1.00 0.00 C ATOM 546 CD GLU A 37 49.520 -2.568 10.554 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.032 -3.700 10.358 1.00 0.00 O ATOM 548 OE2 GLU A 37 50.649 -2.389 11.060 1.00 0.00 O ATOM 0 H GLU A 37 44.852 -1.772 9.571 1.00 0.00 H new ATOM 0 HA GLU A 37 46.756 0.323 9.876 1.00 0.00 H new ATOM 0 HB2 GLU A 37 46.796 -2.288 10.395 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.444 -2.372 8.768 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.244 -0.787 9.402 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.596 -0.698 11.027 1.00 0.00 H new ATOM 555 N CYS A 38 46.198 0.946 7.336 1.00 0.00 N ATOM 556 CA CYS A 38 46.361 1.361 5.949 1.00 0.00 C ATOM 557 C CYS A 38 47.704 2.019 5.677 1.00 0.00 C ATOM 558 O CYS A 38 48.148 2.906 6.406 1.00 0.00 O ATOM 559 CB CYS A 38 45.240 2.300 5.515 1.00 0.00 C ATOM 560 SG CYS A 38 43.633 1.970 6.294 1.00 0.00 S ATOM 0 H CYS A 38 45.627 1.571 7.905 1.00 0.00 H new ATOM 0 HA CYS A 38 46.317 0.444 5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 38 45.535 3.325 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.125 2.232 4.433 1.00 0.00 H new ATOM 565 N LYS A 39 48.321 1.574 4.592 1.00 0.00 N ATOM 566 CA LYS A 39 49.603 2.094 4.149 1.00 0.00 C ATOM 567 C LYS A 39 49.577 2.281 2.634 1.00 0.00 C ATOM 568 O LYS A 39 48.903 1.528 1.923 1.00 0.00 O ATOM 569 CB LYS A 39 50.729 1.145 4.565 1.00 20.00 C ATOM 570 CG LYS A 39 50.815 0.942 6.070 1.00 20.00 C ATOM 571 CD LYS A 39 51.722 -0.223 6.432 1.00 20.00 C ATOM 572 CE LYS A 39 53.177 0.079 6.118 1.00 20.00 C ATOM 573 NZ LYS A 39 54.104 -0.755 6.932 1.00 20.00 N ATOM 0 H LYS A 39 47.944 0.839 3.993 1.00 0.00 H new ATOM 0 HA LYS A 39 49.788 3.060 4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.579 0.179 4.082 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.679 1.538 4.203 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.188 1.852 6.539 1.00 20.00 H new ATOM 0 HG3 LYS A 39 49.817 0.764 6.470 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.618 -0.449 7.493 1.00 20.00 H new ATOM 0 HD3 LYS A 39 51.409 -1.112 5.885 1.00 20.00 H new ATOM 0 HE2 LYS A 39 53.364 -0.098 5.059 1.00 20.00 H new ATOM 0 HE3 LYS A 39 53.378 1.134 6.305 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 55.087 -0.519 6.689 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 53.943 -0.568 7.942 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 53.930 -1.761 6.734 1.00 20.00 H new ATOM 587 N GLN A 40 50.289 3.290 2.145 1.00 0.00 N ATOM 588 CA GLN A 40 50.320 3.569 0.714 1.00 0.00 C ATOM 589 C GLN A 40 51.691 3.278 0.115 1.00 0.00 C ATOM 590 O GLN A 40 52.722 3.508 0.748 1.00 0.00 O ATOM 591 CB GLN A 40 49.937 5.024 0.444 1.00 0.00 C ATOM 592 CG GLN A 40 49.852 5.364 -1.037 1.00 0.00 C ATOM 593 CD GLN A 40 49.561 6.832 -1.283 1.00 0.00 C ATOM 594 OE1 GLN A 40 48.404 7.116 -1.868 1.00 0.00 O flip ATOM 595 NE2 GLN A 40 50.368 7.699 -0.951 1.00 0.00 N flip ATOM 0 H GLN A 40 50.849 3.925 2.714 1.00 0.00 H new ATOM 0 HA GLN A 40 49.594 2.910 0.238 1.00 0.00 H new ATOM 0 HB2 GLN A 40 48.975 5.231 0.912 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.669 5.678 0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.791 5.098 -1.522 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.072 4.760 -1.500 1.00 0.00 H new ATOM 0 HE21 GLN A 40 51.246 7.434 -0.504 1.00 0.00 H new ATOM 0 HE22 GLN A 40 50.159 8.683 -1.123 1.00 0.00 H new ATOM 604 N GLU A 41 51.688 2.786 -1.117 1.00 0.00 N ATOM 605 CA GLU A 41 52.906 2.474 -1.822 1.00 0.00 C ATOM 606 C GLU A 41 53.178 3.490 -2.909 1.00 0.00 C ATOM 607 O GLU A 41 52.290 3.887 -3.666 1.00 0.00 O ATOM 608 CB GLU A 41 52.849 1.090 -2.455 1.00 0.00 C ATOM 609 CG GLU A 41 54.055 0.813 -3.335 1.00 0.00 C ATOM 610 CD GLU A 41 55.323 0.580 -2.537 1.00 0.00 C ATOM 611 OE1 GLU A 41 55.218 0.218 -1.346 1.00 0.00 O ATOM 612 OE2 GLU A 41 56.422 0.766 -3.102 1.00 0.00 O ATOM 0 H GLU A 41 50.838 2.595 -1.648 1.00 0.00 H new ATOM 0 HA GLU A 41 53.709 2.498 -1.085 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.793 0.335 -1.671 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.939 1.001 -3.049 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.854 -0.062 -3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 41 54.206 1.654 -4.012 1.00 0.00 H new ATOM 619 N LYS A 42 54.426 3.874 -2.983 1.00 0.00 N ATOM 620 CA LYS A 42 54.899 4.825 -3.979 1.00 0.00 C ATOM 621 C LYS A 42 56.245 4.399 -4.531 1.00 0.00 C ATOM 622 O LYS A 42 57.168 4.068 -3.786 1.00 0.00 O ATOM 623 CB LYS A 42 55.005 6.228 -3.397 1.00 0.00 C ATOM 624 CG LYS A 42 55.428 7.280 -4.409 1.00 0.00 C ATOM 625 CD LYS A 42 55.695 8.618 -3.740 1.00 0.00 C ATOM 626 CE LYS A 42 55.880 9.726 -4.763 1.00 0.00 C ATOM 627 NZ LYS A 42 57.301 10.162 -4.861 1.00 0.00 N ATOM 0 H LYS A 42 55.155 3.538 -2.353 1.00 0.00 H new ATOM 0 HA LYS A 42 54.169 4.840 -4.789 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.041 6.510 -2.975 1.00 0.00 H new ATOM 0 HB3 LYS A 42 55.722 6.218 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.326 6.946 -4.929 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.648 7.397 -5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 42 54.865 8.867 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.587 8.543 -3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.539 9.380 -5.739 1.00 0.00 H new ATOM 0 HE3 LYS A 42 55.257 10.578 -4.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 57.384 10.919 -5.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.620 10.517 -3.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 57.893 9.355 -5.145 1.00 0.00 H new ATOM 641 N CYS A 43 56.340 4.411 -5.844 1.00 0.00 N ATOM 642 CA CYS A 43 57.566 4.025 -6.531 1.00 0.00 C ATOM 643 C CYS A 43 58.061 5.141 -7.450 1.00 0.00 C ATOM 644 O CYS A 43 57.277 5.974 -7.908 1.00 0.00 O ATOM 645 CB CYS A 43 57.333 2.741 -7.323 1.00 0.00 C ATOM 646 SG CYS A 43 56.561 1.411 -6.344 1.00 0.00 S ATOM 0 H CYS A 43 55.579 4.685 -6.466 1.00 0.00 H new ATOM 0 HA CYS A 43 58.338 3.847 -5.783 1.00 0.00 H new ATOM 0 HB2 CYS A 43 56.700 2.963 -8.182 1.00 0.00 H new ATOM 0 HB3 CYS A 43 58.287 2.387 -7.714 1.00 0.00 H new ATOM 0 HG CYS A 43 56.798 1.608 -5.081 1.00 0.00 H new