USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=5 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 24 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.16) USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 17 HIS : no HD1:sc= 0.377 K(o=-0.27,f=-6.8!) USER MOD Set 2.2: A 22 THR OG1 : rot 128:sc= -0.646! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.96 X(o=-3,f=-2.7!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.126 X(o=-0.13,f=-0.23) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.58) 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 : amide:sc= -0.0796 K(o=-0.08,f=-0.94) 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 38.590 3.010 11.846 1.00 0.00 N ATOM 114 CA ALA A 7 39.032 2.050 10.845 1.00 0.00 C ATOM 115 C ALA A 7 39.096 0.634 11.414 1.00 0.00 C ATOM 116 O ALA A 7 39.505 -0.298 10.724 1.00 0.00 O ATOM 117 CB ALA A 7 40.389 2.454 10.292 1.00 0.00 C ATOM 0 HA ALA A 7 38.300 2.052 10.037 1.00 0.00 H new ATOM 0 HB1 ALA A 7 40.708 1.728 9.544 1.00 0.00 H new ATOM 0 HB2 ALA A 7 40.316 3.440 9.832 1.00 0.00 H new ATOM 0 HB3 ALA A 7 41.118 2.485 11.102 1.00 0.00 H new ATOM 123 N SER A 8 38.690 0.464 12.671 1.00 0.00 N ATOM 124 CA SER A 8 38.717 -0.855 13.288 1.00 0.00 C ATOM 125 C SER A 8 38.240 -1.903 12.293 1.00 0.00 C ATOM 126 O SER A 8 37.633 -1.576 11.273 1.00 0.00 O ATOM 127 CB SER A 8 37.848 -0.893 14.550 1.00 0.00 C ATOM 128 OG SER A 8 36.469 -0.813 14.227 1.00 0.00 O ATOM 0 H SER A 8 38.344 1.212 13.272 1.00 0.00 H new ATOM 0 HA SER A 8 39.744 -1.075 13.578 1.00 0.00 H new ATOM 0 HB2 SER A 8 38.042 -1.813 15.101 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.119 -0.066 15.206 1.00 0.00 H new ATOM 0 HG SER A 8 35.938 -0.841 15.050 1.00 0.00 H new ATOM 134 N CYS A 9 38.548 -3.160 12.576 1.00 0.00 N ATOM 135 CA CYS A 9 38.178 -4.255 11.686 1.00 0.00 C ATOM 136 C CYS A 9 37.259 -5.267 12.367 1.00 0.00 C ATOM 137 O CYS A 9 36.709 -5.016 13.442 1.00 0.00 O ATOM 138 CB CYS A 9 39.441 -4.973 11.220 1.00 0.00 C ATOM 139 SG CYS A 9 39.972 -6.313 12.335 1.00 0.00 S ATOM 0 H CYS A 9 39.053 -3.449 13.414 1.00 0.00 H new ATOM 0 HA CYS A 9 37.639 -3.825 10.842 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.268 -5.386 10.226 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.249 -4.247 11.128 1.00 0.00 H new ATOM 144 N GLU A 10 37.140 -6.429 11.729 1.00 0.00 N ATOM 145 CA GLU A 10 36.343 -7.529 12.246 1.00 0.00 C ATOM 146 C GLU A 10 37.264 -8.648 12.730 1.00 0.00 C ATOM 147 O GLU A 10 36.923 -9.401 13.641 1.00 0.00 O ATOM 148 CB GLU A 10 35.387 -8.051 11.168 1.00 0.00 C ATOM 149 CG GLU A 10 34.388 -7.011 10.689 1.00 0.00 C ATOM 150 CD GLU A 10 33.401 -7.564 9.678 1.00 0.00 C ATOM 151 OE1 GLU A 10 33.555 -8.736 9.277 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.474 -6.823 9.287 1.00 0.00 O ATOM 0 H GLU A 10 37.595 -6.631 10.839 1.00 0.00 H new ATOM 0 HA GLU A 10 35.747 -7.171 13.085 1.00 0.00 H new ATOM 0 HB2 GLU A 10 35.969 -8.403 10.317 1.00 0.00 H new ATOM 0 HB3 GLU A 10 34.844 -8.911 11.560 1.00 0.00 H new ATOM 0 HG2 GLU A 10 33.841 -6.618 11.546 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.927 -6.175 10.244 1.00 0.00 H new ATOM 159 N ASN A 11 38.446 -8.740 12.110 1.00 0.00 N ATOM 160 CA ASN A 11 39.437 -9.757 12.473 1.00 0.00 C ATOM 161 C ASN A 11 40.662 -9.125 13.140 1.00 0.00 C ATOM 162 O ASN A 11 40.523 -8.327 14.065 1.00 0.00 O ATOM 163 CB ASN A 11 39.848 -10.569 11.239 1.00 0.00 C ATOM 164 CG ASN A 11 40.379 -11.940 11.614 1.00 0.00 C ATOM 165 OD1 ASN A 11 40.445 -12.288 12.793 1.00 0.00 O ATOM 166 ND2 ASN A 11 40.753 -12.730 10.614 1.00 0.00 N ATOM 0 H ASN A 11 38.739 -8.121 11.354 1.00 0.00 H new ATOM 0 HA ASN A 11 38.978 -10.432 13.195 1.00 0.00 H new ATOM 0 HB2 ASN A 11 38.990 -10.681 10.576 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.611 -10.024 10.683 1.00 0.00 H new ATOM 0 HD21 ASN A 11 41.111 -13.665 10.809 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.682 -12.402 9.651 1.00 0.00 H new ATOM 173 N GLU A 12 41.859 -9.508 12.691 1.00 0.00 N ATOM 174 CA GLU A 12 43.093 -8.998 13.266 1.00 0.00 C ATOM 175 C GLU A 12 44.262 -9.224 12.318 1.00 0.00 C ATOM 176 O GLU A 12 44.577 -10.355 11.945 1.00 0.00 O ATOM 177 CB GLU A 12 43.364 -9.673 14.606 1.00 0.00 C ATOM 178 CG GLU A 12 42.484 -9.169 15.731 1.00 0.00 C ATOM 179 CD GLU A 12 42.852 -9.773 17.073 1.00 0.00 C ATOM 180 OE1 GLU A 12 43.674 -10.713 17.095 1.00 0.00 O ATOM 181 OE2 GLU A 12 42.314 -9.308 18.099 1.00 0.00 O ATOM 0 H GLU A 12 41.994 -10.172 11.928 1.00 0.00 H new ATOM 0 HA GLU A 12 42.983 -7.925 13.425 1.00 0.00 H new ATOM 0 HB2 GLU A 12 43.219 -10.748 14.497 1.00 0.00 H new ATOM 0 HB3 GLU A 12 44.408 -9.518 14.876 1.00 0.00 H new ATOM 0 HG2 GLU A 12 42.563 -8.084 15.791 1.00 0.00 H new ATOM 0 HG3 GLU A 12 41.443 -9.401 15.505 1.00 0.00 H new ATOM 188 N GLY A 13 44.892 -8.124 11.945 1.00 0.00 N ATOM 189 CA GLY A 13 46.024 -8.170 11.048 1.00 0.00 C ATOM 190 C GLY A 13 45.689 -8.759 9.690 1.00 0.00 C ATOM 191 O GLY A 13 46.529 -9.421 9.078 1.00 0.00 O ATOM 0 H GLY A 13 44.634 -7.186 12.253 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.413 -7.161 10.913 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.818 -8.759 11.506 1.00 0.00 H new ATOM 195 N GLU A 14 44.467 -8.532 9.212 1.00 0.00 N ATOM 196 CA GLU A 14 44.046 -9.061 7.918 1.00 0.00 C ATOM 197 C GLU A 14 44.250 -8.071 6.813 1.00 0.00 C ATOM 198 O GLU A 14 45.246 -8.109 6.094 1.00 0.00 O ATOM 199 CB GLU A 14 42.584 -9.493 7.977 1.00 0.00 C ATOM 200 CG GLU A 14 42.322 -10.603 8.969 1.00 0.00 C ATOM 201 CD GLU A 14 43.076 -11.875 8.634 1.00 0.00 C ATOM 202 OE1 GLU A 14 43.602 -11.974 7.504 1.00 0.00 O ATOM 203 OE2 GLU A 14 43.143 -12.773 9.500 1.00 0.00 O ATOM 0 H GLU A 14 43.755 -7.988 9.699 1.00 0.00 H new ATOM 0 HA GLU A 14 44.670 -9.927 7.699 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.969 -8.631 8.237 1.00 0.00 H new ATOM 0 HB3 GLU A 14 42.270 -9.821 6.986 1.00 0.00 H new ATOM 0 HG2 GLU A 14 42.607 -10.268 9.967 1.00 0.00 H new ATOM 0 HG3 GLU A 14 41.253 -10.815 8.997 1.00 0.00 H new ATOM 210 N VAL A 15 43.282 -7.219 6.670 1.00 0.00 N ATOM 211 CA VAL A 15 43.299 -6.213 5.638 1.00 0.00 C ATOM 212 C VAL A 15 41.895 -5.698 5.406 1.00 0.00 C ATOM 213 O VAL A 15 41.026 -6.411 4.904 1.00 0.00 O ATOM 214 CB VAL A 15 43.882 -6.790 4.358 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.340 -8.177 4.157 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.597 -5.884 3.168 1.00 0.00 C ATOM 0 H VAL A 15 42.453 -7.197 7.264 1.00 0.00 H new ATOM 0 HA VAL A 15 43.927 -5.380 5.954 1.00 0.00 H new ATOM 0 HB VAL A 15 44.967 -6.850 4.443 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.753 -8.600 3.241 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.620 -8.803 5.004 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.253 -8.135 4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.026 -6.322 2.267 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.520 -5.777 3.042 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.041 -4.904 3.342 1.00 0.00 H new ATOM 226 N LEU A 16 41.674 -4.473 5.832 1.00 0.00 N ATOM 227 CA LEU A 16 40.368 -3.862 5.742 1.00 0.00 C ATOM 228 C LEU A 16 40.334 -2.763 4.693 1.00 0.00 C ATOM 229 O LEU A 16 41.071 -1.783 4.771 1.00 0.00 O ATOM 230 CB LEU A 16 39.973 -3.309 7.120 1.00 0.00 C ATOM 231 CG LEU A 16 40.655 -4.001 8.314 1.00 0.00 C ATOM 232 CD1 LEU A 16 40.886 -5.473 8.030 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.955 -3.293 8.656 1.00 0.00 C ATOM 0 H LEU A 16 42.390 -3.877 6.248 1.00 0.00 H new ATOM 0 HA LEU A 16 39.650 -4.621 5.433 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.210 -2.246 7.151 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.893 -3.398 7.235 1.00 0.00 H new ATOM 0 HG LEU A 16 39.993 -3.937 9.178 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.369 -5.938 8.889 1.00 0.00 H new ATOM 0 HD12 LEU A 16 39.930 -5.962 7.843 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.525 -5.578 7.154 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.429 -3.791 9.502 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.624 -3.324 7.796 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.747 -2.255 8.916 1.00 0.00 H new ATOM 245 N HIS A 17 39.458 -2.943 3.719 1.00 0.00 N ATOM 246 CA HIS A 17 39.293 -1.975 2.640 1.00 0.00 C ATOM 247 C HIS A 17 38.475 -0.781 3.120 1.00 0.00 C ATOM 248 O HIS A 17 37.421 -0.950 3.734 1.00 0.00 O ATOM 249 CB HIS A 17 38.592 -2.631 1.450 1.00 0.00 C ATOM 250 CG HIS A 17 38.336 -1.692 0.315 1.00 0.00 C ATOM 251 ND1 HIS A 17 39.301 -1.346 -0.608 1.00 0.00 N ATOM 252 CD2 HIS A 17 37.212 -1.027 -0.049 1.00 0.00 C ATOM 253 CE1 HIS A 17 38.782 -0.509 -1.490 1.00 0.00 C ATOM 254 NE2 HIS A 17 37.517 -0.301 -1.172 1.00 0.00 N ATOM 0 H HIS A 17 38.845 -3.755 3.651 1.00 0.00 H new ATOM 0 HA HIS A 17 40.279 -1.629 2.331 1.00 0.00 H new ATOM 0 HB2 HIS A 17 39.201 -3.462 1.093 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.643 -3.051 1.784 1.00 0.00 H new ATOM 0 HD2 HIS A 17 36.256 -1.062 0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 17 39.303 -0.070 -2.328 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.871 0.303 -1.680 1.00 0.00 H new ATOM 262 N ILE A 18 38.964 0.426 2.844 1.00 0.00 N ATOM 263 CA ILE A 18 38.268 1.639 3.258 1.00 0.00 C ATOM 264 C ILE A 18 38.162 2.648 2.125 1.00 0.00 C ATOM 265 O ILE A 18 39.145 2.940 1.446 1.00 0.00 O ATOM 266 CB ILE A 18 38.974 2.321 4.444 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.898 1.435 5.686 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.353 3.685 4.722 1.00 0.00 C ATOM 269 CD1 ILE A 18 40.109 0.553 5.873 1.00 0.00 C ATOM 0 H ILE A 18 39.835 0.588 2.338 1.00 0.00 H new ATOM 0 HA ILE A 18 37.269 1.322 3.556 1.00 0.00 H new ATOM 0 HB ILE A 18 40.023 2.468 4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.779 2.067 6.566 1.00 0.00 H new ATOM 0 HG13 ILE A 18 38.009 0.808 5.621 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.864 4.153 5.563 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.453 4.317 3.840 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.297 3.562 4.962 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.986 -0.048 6.774 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.217 -0.104 5.010 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.000 1.174 5.970 1.00 0.00 H new ATOM 281 N PRO A 19 36.964 3.221 1.927 1.00 0.00 N ATOM 282 CA PRO A 19 36.740 4.228 0.896 1.00 0.00 C ATOM 283 C PRO A 19 37.577 5.470 1.169 1.00 0.00 C ATOM 284 O PRO A 19 37.719 5.901 2.315 1.00 0.00 O ATOM 285 CB PRO A 19 35.247 4.534 0.997 1.00 0.00 C ATOM 286 CG PRO A 19 34.878 4.137 2.382 1.00 0.00 C ATOM 287 CD PRO A 19 35.748 2.957 2.712 1.00 0.00 C ATOM 0 HA PRO A 19 37.026 3.888 -0.099 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.046 5.591 0.820 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.676 3.972 0.258 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.046 4.955 3.082 1.00 0.00 H new ATOM 0 HG3 PRO A 19 33.822 3.875 2.446 1.00 0.00 H new ATOM 0 HD2 PRO A 19 35.960 2.897 3.779 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.278 2.016 2.427 1.00 0.00 H new ATOM 295 N ASN A 20 38.145 6.025 0.114 1.00 0.00 N ATOM 296 CA ASN A 20 38.997 7.205 0.224 1.00 0.00 C ATOM 297 C ASN A 20 40.430 6.810 0.591 1.00 0.00 C ATOM 298 O ASN A 20 41.390 7.425 0.127 1.00 0.00 O ATOM 299 CB ASN A 20 38.446 8.179 1.268 1.00 0.00 C ATOM 300 CG ASN A 20 39.076 9.554 1.150 1.00 0.00 C ATOM 301 OD1 ASN A 20 38.965 10.213 0.116 1.00 0.00 O ATOM 302 ND2 ASN A 20 39.742 9.995 2.212 1.00 0.00 N ATOM 0 H ASN A 20 38.033 5.677 -0.838 1.00 0.00 H new ATOM 0 HA ASN A 20 39.006 7.699 -0.748 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.366 8.264 1.150 1.00 0.00 H new ATOM 0 HB3 ASN A 20 38.628 7.781 2.266 1.00 0.00 H new ATOM 0 HD21 ASN A 20 40.186 10.913 2.190 1.00 0.00 H new ATOM 0 HD22 ASN A 20 39.809 9.416 3.049 1.00 0.00 H new ATOM 309 N ILE A 21 40.570 5.778 1.424 1.00 0.00 N ATOM 310 CA ILE A 21 41.883 5.301 1.847 1.00 0.00 C ATOM 311 C ILE A 21 42.409 4.234 0.892 1.00 0.00 C ATOM 312 O ILE A 21 43.332 4.482 0.115 1.00 0.00 O ATOM 313 CB ILE A 21 41.835 4.725 3.278 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.609 5.847 4.294 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.111 3.963 3.598 1.00 0.00 C ATOM 316 CD1 ILE A 21 42.597 6.986 4.165 1.00 0.00 C ATOM 0 H ILE A 21 39.787 5.257 1.819 1.00 0.00 H new ATOM 0 HA ILE A 21 42.556 6.158 1.834 1.00 0.00 H new ATOM 0 HB ILE A 21 41.001 4.026 3.339 1.00 0.00 H new ATOM 0 HG12 ILE A 21 40.599 6.238 4.173 1.00 0.00 H new ATOM 0 HG13 ILE A 21 41.673 5.433 5.300 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.054 3.567 4.612 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.230 3.140 2.893 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.966 4.635 3.519 1.00 0.00 H new ATOM 0 HD11 ILE A 21 42.377 7.745 4.916 1.00 0.00 H new ATOM 0 HD12 ILE A 21 43.609 6.609 4.315 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.518 7.426 3.171 1.00 0.00 H new ATOM 328 N THR A 22 41.817 3.046 0.962 1.00 0.00 N ATOM 329 CA THR A 22 42.218 1.929 0.108 1.00 0.00 C ATOM 330 C THR A 22 41.636 2.061 -1.293 1.00 0.00 C ATOM 331 O THR A 22 41.882 1.217 -2.155 1.00 0.00 O ATOM 332 CB THR A 22 41.776 0.601 0.727 1.00 0.00 C ATOM 333 OG1 THR A 22 40.364 0.499 0.723 1.00 0.00 O ATOM 334 CG2 THR A 22 42.241 0.424 2.154 1.00 0.00 C ATOM 0 H THR A 22 41.054 2.830 1.604 1.00 0.00 H new ATOM 0 HA THR A 22 43.305 1.949 0.029 1.00 0.00 H new ATOM 0 HB THR A 22 42.234 -0.175 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.099 -0.352 0.316 1.00 0.00 H new ATOM 0 HG21 THR A 22 41.894 -0.537 2.533 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.330 0.456 2.188 1.00 0.00 H new ATOM 0 HG23 THR A 22 41.835 1.225 2.771 1.00 0.00 H new ATOM 342 N ASP A 23 40.878 3.123 -1.525 1.00 0.00 N ATOM 343 CA ASP A 23 40.287 3.347 -2.837 1.00 0.00 C ATOM 344 C ASP A 23 41.364 3.201 -3.899 1.00 0.00 C ATOM 345 O ASP A 23 41.085 2.871 -5.050 1.00 0.00 O ATOM 346 CB ASP A 23 39.654 4.736 -2.915 1.00 0.00 C ATOM 347 CG ASP A 23 38.669 4.865 -4.062 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.573 3.922 -4.875 1.00 0.00 O ATOM 349 OD2 ASP A 23 37.985 5.908 -4.142 1.00 0.00 O ATOM 0 H ASP A 23 40.659 3.837 -0.830 1.00 0.00 H new ATOM 0 HA ASP A 23 39.503 2.609 -3.006 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.143 4.952 -1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.439 5.483 -3.030 1.00 0.00 H new ATOM 354 N ASN A 24 42.604 3.446 -3.485 1.00 0.00 N ATOM 355 CA ASN A 24 43.744 3.340 -4.375 1.00 0.00 C ATOM 356 C ASN A 24 44.489 2.036 -4.123 1.00 0.00 C ATOM 357 O ASN A 24 44.752 1.673 -2.976 1.00 0.00 O ATOM 358 CB ASN A 24 44.676 4.536 -4.173 1.00 0.00 C ATOM 359 CG ASN A 24 45.180 5.104 -5.485 1.00 0.00 C ATOM 360 OD1 ASN A 24 46.232 4.706 -5.984 1.00 0.00 O ATOM 361 ND2 ASN A 24 44.428 6.043 -6.052 1.00 0.00 N ATOM 0 H ASN A 24 42.840 3.721 -2.532 1.00 0.00 H new ATOM 0 HA ASN A 24 43.391 3.342 -5.406 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.149 5.315 -3.622 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.526 4.232 -3.562 1.00 0.00 H new ATOM 0 HD21 ASN A 24 44.717 6.463 -6.936 1.00 0.00 H new ATOM 0 HD22 ASN A 24 43.563 6.343 -5.603 1.00 0.00 H new ATOM 368 N PRO A 25 44.837 1.313 -5.195 1.00 0.00 N ATOM 369 CA PRO A 25 45.554 0.039 -5.096 1.00 0.00 C ATOM 370 C PRO A 25 46.807 0.164 -4.249 1.00 0.00 C ATOM 371 O PRO A 25 47.220 -0.779 -3.575 1.00 0.00 O ATOM 372 CB PRO A 25 45.934 -0.274 -6.551 1.00 0.00 C ATOM 373 CG PRO A 25 45.719 1.004 -7.288 1.00 0.00 C ATOM 374 CD PRO A 25 44.574 1.669 -6.595 1.00 0.00 C ATOM 0 HA PRO A 25 44.950 -0.735 -4.623 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.970 -0.604 -6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.315 -1.073 -6.958 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.612 1.629 -7.261 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.490 0.819 -8.338 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.570 2.748 -6.751 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.611 1.294 -6.940 1.00 0.00 H new ATOM 382 N CYS A 26 47.405 1.342 -4.295 1.00 0.00 N ATOM 383 CA CYS A 26 48.615 1.614 -3.540 1.00 0.00 C ATOM 384 C CYS A 26 48.318 1.661 -2.046 1.00 0.00 C ATOM 385 O CYS A 26 49.209 1.467 -1.220 1.00 0.00 O ATOM 386 CB CYS A 26 49.238 2.935 -3.997 1.00 0.00 C ATOM 387 SG CYS A 26 49.488 3.047 -5.793 1.00 0.00 S ATOM 0 H CYS A 26 47.070 2.129 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 26 49.324 0.807 -3.725 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.598 3.757 -3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.198 3.065 -3.497 1.00 0.00 H new ATOM 0 HG CYS A 26 50.017 4.198 -6.087 1.00 0.00 H new ATOM 392 N ILE A 27 47.061 1.932 -1.702 1.00 0.00 N ATOM 393 CA ILE A 27 46.665 2.017 -0.305 1.00 0.00 C ATOM 394 C ILE A 27 45.785 0.852 0.128 1.00 0.00 C ATOM 395 O ILE A 27 44.882 0.426 -0.592 1.00 0.00 O ATOM 396 CB ILE A 27 45.911 3.319 0.003 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.708 4.519 -0.502 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.657 3.428 1.504 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.076 5.851 -0.161 1.00 0.00 C ATOM 0 H ILE A 27 46.306 2.095 -2.369 1.00 0.00 H new ATOM 0 HA ILE A 27 47.601 1.988 0.254 1.00 0.00 H new ATOM 0 HB ILE A 27 44.950 3.308 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.711 4.483 -0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.816 4.444 -1.584 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.122 4.354 1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.059 2.579 1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.609 3.429 2.035 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.696 6.658 -0.551 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.083 5.908 -0.608 1.00 0.00 H new ATOM 0 HD13 ILE A 27 45.993 5.948 0.921 1.00 0.00 H new ATOM 411 N SER A 28 46.056 0.377 1.333 1.00 0.00 N ATOM 412 CA SER A 28 45.307 -0.716 1.945 1.00 0.00 C ATOM 413 C SER A 28 45.390 -0.550 3.455 1.00 0.00 C ATOM 414 O SER A 28 46.158 0.283 3.916 1.00 0.00 O ATOM 415 CB SER A 28 45.869 -2.072 1.506 1.00 0.00 C ATOM 416 OG SER A 28 47.205 -2.242 1.949 1.00 0.00 O ATOM 0 H SER A 28 46.807 0.740 1.921 1.00 0.00 H new ATOM 0 HA SER A 28 44.265 -0.686 1.625 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.246 -2.873 1.905 1.00 0.00 H new ATOM 0 HB3 SER A 28 45.831 -2.150 0.419 1.00 0.00 H new ATOM 0 HG SER A 28 47.538 -3.116 1.657 1.00 0.00 H new ATOM 422 N CYS A 29 44.621 -1.319 4.229 1.00 0.00 N ATOM 423 CA CYS A 29 44.665 -1.208 5.669 1.00 0.00 C ATOM 424 C CYS A 29 44.635 -2.590 6.265 1.00 0.00 C ATOM 425 O CYS A 29 43.809 -3.401 5.869 1.00 0.00 O ATOM 426 CB CYS A 29 43.461 -0.433 6.193 1.00 0.00 C ATOM 427 SG CYS A 29 43.226 1.203 5.444 1.00 0.00 S ATOM 0 H CYS A 29 43.968 -2.018 3.875 1.00 0.00 H new ATOM 0 HA CYS A 29 45.577 -0.680 5.948 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.563 -1.027 6.024 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.565 -0.312 7.271 1.00 0.00 H new ATOM 432 N VAL A 30 45.479 -2.859 7.240 1.00 0.00 N ATOM 433 CA VAL A 30 45.437 -4.151 7.872 1.00 0.00 C ATOM 434 C VAL A 30 45.122 -3.996 9.311 1.00 0.00 C ATOM 435 O VAL A 30 45.633 -3.128 10.015 1.00 0.00 O ATOM 436 CB VAL A 30 46.690 -5.000 7.702 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.836 -4.495 8.566 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.366 -6.454 8.004 1.00 0.00 C ATOM 0 H VAL A 30 46.183 -2.216 7.601 1.00 0.00 H new ATOM 0 HA VAL A 30 44.650 -4.699 7.354 1.00 0.00 H new ATOM 0 HB VAL A 30 47.023 -4.921 6.667 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.711 -5.127 8.416 1.00 0.00 H new ATOM 0 HG12 VAL A 30 48.077 -3.469 8.287 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.542 -4.526 9.615 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.264 -7.060 7.882 1.00 0.00 H new ATOM 0 HG22 VAL A 30 46.006 -6.541 9.029 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.595 -6.805 7.318 1.00 0.00 H new ATOM 448 N CYS A 31 44.212 -4.813 9.711 1.00 0.00 N ATOM 449 CA CYS A 31 43.707 -4.771 11.046 1.00 0.00 C ATOM 450 C CYS A 31 44.807 -4.808 12.113 1.00 0.00 C ATOM 451 O CYS A 31 45.073 -5.849 12.708 1.00 0.00 O ATOM 452 CB CYS A 31 42.734 -5.911 11.268 1.00 0.00 C ATOM 453 SG CYS A 31 41.853 -5.804 12.847 1.00 0.00 S ATOM 0 H CYS A 31 43.793 -5.533 9.123 1.00 0.00 H new ATOM 0 HA CYS A 31 43.197 -3.814 11.156 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.008 -5.923 10.455 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.276 -6.856 11.226 1.00 0.00 H new ATOM 458 N LEU A 32 45.416 -3.660 12.377 1.00 0.00 N ATOM 459 CA LEU A 32 46.453 -3.565 13.398 1.00 0.00 C ATOM 460 C LEU A 32 45.868 -3.100 14.722 1.00 0.00 C ATOM 461 O LEU A 32 45.208 -2.063 14.787 1.00 0.00 O ATOM 462 CB LEU A 32 47.536 -2.583 12.973 1.00 0.00 C ATOM 463 CG LEU A 32 48.510 -2.188 14.077 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.613 -3.228 14.221 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.088 -0.809 13.796 1.00 0.00 C ATOM 0 H LEU A 32 45.211 -2.782 11.900 1.00 0.00 H new ATOM 0 HA LEU A 32 46.884 -4.559 13.520 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.100 -3.020 12.149 1.00 0.00 H new ATOM 0 HB3 LEU A 32 47.059 -1.681 12.589 1.00 0.00 H new ATOM 0 HG LEU A 32 47.970 -2.147 15.023 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.297 -2.926 15.014 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.172 -4.194 14.470 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.160 -3.310 13.282 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.782 -0.537 14.591 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.616 -0.823 12.842 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.281 -0.078 13.753 1.00 0.00 H new ATOM 477 N ASN A 33 46.124 -3.859 15.781 1.00 0.00 N ATOM 478 CA ASN A 33 45.625 -3.494 17.093 1.00 0.00 C ATOM 479 C ASN A 33 44.164 -3.073 16.992 1.00 0.00 C ATOM 480 O ASN A 33 43.743 -2.084 17.593 1.00 0.00 O ATOM 481 CB ASN A 33 46.472 -2.359 17.672 1.00 0.00 C ATOM 482 CG ASN A 33 47.923 -2.759 17.854 1.00 0.00 C ATOM 483 OD1 ASN A 33 48.224 -3.851 18.334 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.832 -1.872 17.467 1.00 0.00 N ATOM 0 H ASN A 33 46.669 -4.721 15.754 1.00 0.00 H new ATOM 0 HA ASN A 33 45.694 -4.355 17.758 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.416 -1.494 17.012 1.00 0.00 H new ATOM 0 HB3 ASN A 33 46.058 -2.054 18.633 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.825 -2.084 17.563 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.537 -0.978 17.074 1.00 0.00 H new ATOM 491 N GLN A 34 43.403 -3.824 16.201 1.00 0.00 N ATOM 492 CA GLN A 34 41.990 -3.536 15.982 1.00 0.00 C ATOM 493 C GLN A 34 41.804 -2.209 15.276 1.00 0.00 C ATOM 494 O GLN A 34 40.810 -1.511 15.478 1.00 0.00 O ATOM 495 CB GLN A 34 41.236 -3.507 17.291 1.00 0.00 C ATOM 496 CG GLN A 34 41.050 -4.877 17.915 1.00 0.00 C ATOM 497 CD GLN A 34 40.318 -4.819 19.240 1.00 0.00 C ATOM 498 OE1 GLN A 34 40.474 -3.869 20.008 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.506 -5.836 19.511 1.00 0.00 N ATOM 0 H GLN A 34 43.745 -4.643 15.698 1.00 0.00 H new ATOM 0 HA GLN A 34 41.594 -4.333 15.353 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.769 -2.866 17.994 1.00 0.00 H new ATOM 0 HB3 GLN A 34 40.257 -3.056 17.127 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.496 -5.514 17.226 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.025 -5.340 18.063 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.408 -6.602 18.845 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.981 -5.850 20.385 1.00 0.00 H new ATOM 508 N LYS A 35 42.762 -1.882 14.443 1.00 0.00 N ATOM 509 CA LYS A 35 42.731 -0.649 13.677 1.00 0.00 C ATOM 510 C LYS A 35 43.197 -0.904 12.254 1.00 0.00 C ATOM 511 O LYS A 35 44.087 -1.711 12.023 1.00 0.00 O ATOM 512 CB LYS A 35 43.609 0.415 14.341 1.00 0.00 C ATOM 513 CG LYS A 35 43.127 0.829 15.722 1.00 0.00 C ATOM 514 CD LYS A 35 43.994 1.935 16.305 1.00 0.00 C ATOM 515 CE LYS A 35 43.620 2.231 17.749 1.00 0.00 C ATOM 516 NZ LYS A 35 44.295 3.455 18.265 1.00 0.00 N ATOM 0 H LYS A 35 43.586 -2.459 14.274 1.00 0.00 H new ATOM 0 HA LYS A 35 41.705 -0.282 13.649 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.628 0.035 14.420 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.646 1.295 13.699 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.093 1.169 15.661 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.140 -0.034 16.387 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.043 1.643 16.252 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.884 2.839 15.706 1.00 0.00 H new ATOM 0 HE2 LYS A 35 42.540 2.354 17.825 1.00 0.00 H new ATOM 0 HE3 LYS A 35 43.888 1.379 18.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.011 3.618 19.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 45.326 3.329 18.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 44.020 4.274 17.686 1.00 0.00 H new ATOM 530 N ALA A 36 42.596 -0.217 11.299 1.00 0.00 N ATOM 531 CA ALA A 36 42.965 -0.389 9.904 1.00 0.00 C ATOM 532 C ALA A 36 44.363 0.122 9.630 1.00 0.00 C ATOM 533 O ALA A 36 44.544 1.287 9.274 1.00 0.00 O ATOM 534 CB ALA A 36 41.988 0.331 9.008 1.00 0.00 C ATOM 0 H ALA A 36 41.853 0.463 11.462 1.00 0.00 H new ATOM 0 HA ALA A 36 42.940 -1.458 9.692 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.279 0.192 7.967 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.987 -0.073 9.162 1.00 0.00 H new ATOM 0 HB3 ALA A 36 41.991 1.395 9.247 1.00 0.00 H new ATOM 540 N GLU A 37 45.357 -0.740 9.790 1.00 0.00 N ATOM 541 CA GLU A 37 46.720 -0.330 9.543 1.00 0.00 C ATOM 542 C GLU A 37 46.945 -0.109 8.056 1.00 0.00 C ATOM 543 O GLU A 37 47.187 -1.060 7.317 1.00 0.00 O ATOM 544 CB GLU A 37 47.703 -1.379 10.039 1.00 0.00 C ATOM 545 CG GLU A 37 49.016 -0.798 10.534 1.00 0.00 C ATOM 546 CD GLU A 37 50.015 -1.866 10.939 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.696 -3.064 10.797 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.120 -1.501 11.393 1.00 0.00 O ATOM 0 H GLU A 37 45.243 -1.710 10.085 1.00 0.00 H new ATOM 0 HA GLU A 37 46.888 0.601 10.084 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.239 -1.946 10.846 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.908 -2.083 9.232 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.452 -0.177 9.751 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.822 -0.147 11.386 1.00 0.00 H new ATOM 555 N CYS A 38 46.840 1.127 7.608 1.00 0.00 N ATOM 556 CA CYS A 38 47.013 1.404 6.192 1.00 0.00 C ATOM 557 C CYS A 38 48.398 1.896 5.837 1.00 0.00 C ATOM 558 O CYS A 38 49.127 2.448 6.661 1.00 0.00 O ATOM 559 CB CYS A 38 45.977 2.410 5.693 1.00 0.00 C ATOM 560 SG CYS A 38 44.396 2.392 6.590 1.00 0.00 S ATOM 0 H CYS A 38 46.640 1.942 8.188 1.00 0.00 H new ATOM 0 HA CYS A 38 46.869 0.446 5.693 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.403 3.411 5.759 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.782 2.215 4.639 1.00 0.00 H new ATOM 565 N LYS A 39 48.727 1.667 4.573 1.00 0.00 N ATOM 566 CA LYS A 39 49.998 2.049 4.001 1.00 0.00 C ATOM 567 C LYS A 39 49.810 2.360 2.522 1.00 0.00 C ATOM 568 O LYS A 39 49.020 1.698 1.842 1.00 0.00 O ATOM 569 CB LYS A 39 50.992 0.910 4.179 1.00 20.00 C ATOM 570 CG LYS A 39 51.302 0.614 5.637 1.00 20.00 C ATOM 571 CD LYS A 39 52.157 -0.627 5.775 1.00 20.00 C ATOM 572 CE LYS A 39 52.554 -0.878 7.219 1.00 20.00 C ATOM 573 NZ LYS A 39 52.255 -2.274 7.634 1.00 20.00 N ATOM 0 H LYS A 39 48.105 1.203 3.911 1.00 0.00 H new ATOM 0 HA LYS A 39 50.382 2.936 4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.594 0.011 3.708 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.918 1.159 3.660 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.818 1.465 6.082 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.372 0.481 6.189 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.611 -1.489 5.393 1.00 20.00 H new ATOM 0 HD3 LYS A 39 53.054 -0.521 5.164 1.00 20.00 H new ATOM 0 HE2 LYS A 39 53.619 -0.681 7.344 1.00 20.00 H new ATOM 0 HE3 LYS A 39 52.023 -0.183 7.869 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 52.539 -2.410 8.625 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 51.235 -2.454 7.538 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 52.782 -2.936 7.029 1.00 20.00 H new ATOM 587 N GLN A 40 50.525 3.359 2.029 1.00 0.00 N ATOM 588 CA GLN A 40 50.419 3.734 0.626 1.00 0.00 C ATOM 589 C GLN A 40 51.720 3.444 -0.111 1.00 0.00 C ATOM 590 O GLN A 40 52.806 3.517 0.464 1.00 0.00 O ATOM 591 CB GLN A 40 50.047 5.210 0.473 1.00 0.00 C ATOM 592 CG GLN A 40 49.775 5.601 -0.969 1.00 0.00 C ATOM 593 CD GLN A 40 49.390 7.059 -1.128 1.00 0.00 C ATOM 594 OE1 GLN A 40 49.054 7.738 -0.158 1.00 0.00 O ATOM 595 NE2 GLN A 40 49.445 7.548 -2.362 1.00 0.00 N ATOM 0 H GLN A 40 51.180 3.921 2.573 1.00 0.00 H new ATOM 0 HA GLN A 40 49.624 3.133 0.185 1.00 0.00 H new ATOM 0 HB2 GLN A 40 49.163 5.422 1.075 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.856 5.827 0.866 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.663 5.399 -1.568 1.00 0.00 H new ATOM 0 HG3 GLN A 40 48.975 4.975 -1.364 1.00 0.00 H new ATOM 0 HE21 GLN A 40 49.729 6.948 -3.136 1.00 0.00 H new ATOM 0 HE22 GLN A 40 49.203 8.524 -2.535 1.00 0.00 H new ATOM 604 N GLU A 41 51.593 3.111 -1.387 1.00 0.00 N ATOM 605 CA GLU A 41 52.726 2.804 -2.222 1.00 0.00 C ATOM 606 C GLU A 41 52.965 3.893 -3.249 1.00 0.00 C ATOM 607 O GLU A 41 52.034 4.409 -3.870 1.00 0.00 O ATOM 608 CB GLU A 41 52.517 1.483 -2.956 1.00 0.00 C ATOM 609 CG GLU A 41 53.703 1.090 -3.809 1.00 0.00 C ATOM 610 CD GLU A 41 54.826 0.491 -2.987 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.561 0.076 -1.839 1.00 0.00 O ATOM 612 OE2 GLU A 41 55.969 0.441 -3.487 1.00 0.00 O ATOM 0 H GLU A 41 50.695 3.048 -1.866 1.00 0.00 H new ATOM 0 HA GLU A 41 53.593 2.730 -1.566 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.322 0.695 -2.228 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.631 1.560 -3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.384 0.371 -4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 41 54.072 1.967 -4.341 1.00 0.00 H new ATOM 619 N LYS A 42 54.223 4.202 -3.438 1.00 0.00 N ATOM 620 CA LYS A 42 54.638 5.198 -4.419 1.00 0.00 C ATOM 621 C LYS A 42 55.797 4.689 -5.250 1.00 0.00 C ATOM 622 O LYS A 42 56.791 4.182 -4.727 1.00 0.00 O ATOM 623 CB LYS A 42 55.027 6.518 -3.765 1.00 0.00 C ATOM 624 CG LYS A 42 55.360 7.604 -4.778 1.00 0.00 C ATOM 625 CD LYS A 42 55.877 8.866 -4.109 1.00 0.00 C ATOM 626 CE LYS A 42 55.852 10.048 -5.068 1.00 0.00 C ATOM 627 NZ LYS A 42 54.760 11.005 -4.738 1.00 0.00 N ATOM 0 H LYS A 42 54.994 3.777 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 42 53.778 5.376 -5.065 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.209 6.858 -3.130 1.00 0.00 H new ATOM 0 HB3 LYS A 42 55.888 6.357 -3.116 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.109 7.231 -5.477 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.470 7.841 -5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 42 55.268 9.092 -3.233 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.895 8.702 -3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 42 56.811 10.565 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 42 55.722 9.686 -6.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 54.776 11.796 -5.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 53.843 10.518 -4.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 54.898 11.370 -3.774 1.00 0.00 H new ATOM 641 N CYS A 43 55.654 4.839 -6.549 1.00 0.00 N ATOM 642 CA CYS A 43 56.675 4.413 -7.491 1.00 0.00 C ATOM 643 C CYS A 43 57.950 5.235 -7.317 1.00 0.00 C ATOM 644 O CYS A 43 57.909 6.374 -6.851 1.00 0.00 O ATOM 645 CB CYS A 43 56.161 4.541 -8.924 1.00 0.00 C ATOM 646 SG CYS A 43 54.804 3.400 -9.349 1.00 0.00 S ATOM 0 H CYS A 43 54.832 5.257 -6.984 1.00 0.00 H new ATOM 0 HA CYS A 43 56.908 3.367 -7.290 1.00 0.00 H new ATOM 0 HB2 CYS A 43 55.821 5.564 -9.084 1.00 0.00 H new ATOM 0 HB3 CYS A 43 56.990 4.370 -9.610 1.00 0.00 H new ATOM 0 HG CYS A 43 54.444 3.594 -10.583 1.00 0.00 H new