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= -1.45 X(o=-1.4,f=-1.9) USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.44 K(o=-0.44,f=-2.6!) USER MOD Single : A 17 HIS : no HD1:sc= -0.0125 X(o=-0.012,f=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 120:sc= -0.15 USER MOD Single : A 28 SER OG : rot 180:sc= -0.25 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 34 GLN : amide:sc= -0.0112 K(o=-0.011,f=-1.2) 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=-0.00146 K(o=-0.0015,f=-0.75) 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 39.272 3.581 12.101 1.00 0.00 N ATOM 114 CA ALA A 7 39.441 2.535 11.099 1.00 0.00 C ATOM 115 C ALA A 7 39.452 1.159 11.734 1.00 0.00 C ATOM 116 O ALA A 7 39.899 0.191 11.121 1.00 0.00 O ATOM 117 CB ALA A 7 40.727 2.736 10.323 1.00 0.00 C ATOM 0 HA ALA A 7 38.593 2.602 10.418 1.00 0.00 H new ATOM 0 HB1 ALA A 7 40.832 1.944 9.581 1.00 0.00 H new ATOM 0 HB2 ALA A 7 40.701 3.703 9.820 1.00 0.00 H new ATOM 0 HB3 ALA A 7 41.574 2.706 11.008 1.00 0.00 H new ATOM 123 N SER A 8 38.971 1.066 12.964 1.00 0.00 N ATOM 124 CA SER A 8 38.956 -0.215 13.650 1.00 0.00 C ATOM 125 C SER A 8 38.494 -1.299 12.694 1.00 0.00 C ATOM 126 O SER A 8 37.918 -1.011 11.645 1.00 0.00 O ATOM 127 CB SER A 8 38.072 -0.183 14.899 1.00 0.00 C ATOM 128 OG SER A 8 36.704 -0.058 14.556 1.00 0.00 O ATOM 0 H SER A 8 38.592 1.847 13.499 1.00 0.00 H new ATOM 0 HA SER A 8 39.971 -0.434 13.983 1.00 0.00 H new ATOM 0 HB2 SER A 8 38.223 -1.094 15.478 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.368 0.651 15.535 1.00 0.00 H new ATOM 0 HG SER A 8 36.162 -0.042 15.372 1.00 0.00 H new ATOM 134 N CYS A 9 38.790 -2.540 13.031 1.00 0.00 N ATOM 135 CA CYS A 9 38.446 -3.656 12.170 1.00 0.00 C ATOM 136 C CYS A 9 37.768 -4.788 12.937 1.00 0.00 C ATOM 137 O CYS A 9 37.860 -4.871 14.162 1.00 0.00 O ATOM 138 CB CYS A 9 39.724 -4.151 11.513 1.00 0.00 C ATOM 139 SG CYS A 9 41.141 -4.178 12.651 1.00 0.00 S ATOM 0 H CYS A 9 39.267 -2.801 13.894 1.00 0.00 H new ATOM 0 HA CYS A 9 37.730 -3.319 11.420 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.560 -5.155 11.122 1.00 0.00 H new ATOM 0 HB3 CYS A 9 39.960 -3.512 10.662 1.00 0.00 H new ATOM 144 N GLU A 10 37.086 -5.656 12.196 1.00 0.00 N ATOM 145 CA GLU A 10 36.383 -6.793 12.781 1.00 0.00 C ATOM 146 C GLU A 10 37.235 -8.055 12.768 1.00 0.00 C ATOM 147 O GLU A 10 36.805 -9.109 13.239 1.00 0.00 O ATOM 148 CB GLU A 10 35.090 -7.058 12.012 1.00 0.00 C ATOM 149 CG GLU A 10 33.909 -6.234 12.499 1.00 0.00 C ATOM 150 CD GLU A 10 32.629 -6.548 11.751 1.00 0.00 C ATOM 151 OE1 GLU A 10 32.713 -7.084 10.626 1.00 0.00 O ATOM 152 OE2 GLU A 10 31.540 -6.267 12.296 1.00 0.00 O ATOM 0 H GLU A 10 37.005 -5.592 11.181 1.00 0.00 H new ATOM 0 HA GLU A 10 36.162 -6.540 13.818 1.00 0.00 H new ATOM 0 HB2 GLU A 10 35.257 -6.848 10.955 1.00 0.00 H new ATOM 0 HB3 GLU A 10 34.841 -8.116 12.092 1.00 0.00 H new ATOM 0 HG2 GLU A 10 33.758 -6.417 13.563 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.140 -5.175 12.387 1.00 0.00 H new ATOM 159 N ASN A 11 38.432 -7.956 12.208 1.00 0.00 N ATOM 160 CA ASN A 11 39.321 -9.106 12.117 1.00 0.00 C ATOM 161 C ASN A 11 40.644 -8.839 12.841 1.00 0.00 C ATOM 162 O ASN A 11 40.655 -8.223 13.907 1.00 0.00 O ATOM 163 CB ASN A 11 39.559 -9.443 10.645 1.00 0.00 C ATOM 164 CG ASN A 11 38.265 -9.707 9.902 1.00 0.00 C ATOM 165 OD1 ASN A 11 37.210 -9.887 10.512 1.00 0.00 O ATOM 166 ND2 ASN A 11 38.341 -9.731 8.577 1.00 0.00 N ATOM 0 H ASN A 11 38.809 -7.095 11.811 1.00 0.00 H new ATOM 0 HA ASN A 11 38.852 -9.959 12.608 1.00 0.00 H new ATOM 0 HB2 ASN A 11 40.089 -8.620 10.167 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.202 -10.320 10.574 1.00 0.00 H new ATOM 0 HD21 ASN A 11 37.503 -9.904 8.021 1.00 0.00 H new ATOM 0 HD22 ASN A 11 39.237 -9.576 8.115 1.00 0.00 H new ATOM 173 N GLU A 12 41.756 -9.308 12.270 1.00 0.00 N ATOM 174 CA GLU A 12 43.069 -9.112 12.879 1.00 0.00 C ATOM 175 C GLU A 12 44.184 -9.355 11.867 1.00 0.00 C ATOM 176 O GLU A 12 44.323 -10.452 11.327 1.00 0.00 O ATOM 177 CB GLU A 12 43.243 -10.046 14.076 1.00 0.00 C ATOM 178 CG GLU A 12 44.549 -9.840 14.826 1.00 0.00 C ATOM 179 CD GLU A 12 44.736 -10.836 15.952 1.00 0.00 C ATOM 180 OE1 GLU A 12 43.825 -11.664 16.169 1.00 0.00 O ATOM 181 OE2 GLU A 12 45.788 -10.785 16.621 1.00 0.00 O ATOM 0 H GLU A 12 41.771 -9.824 11.390 1.00 0.00 H new ATOM 0 HA GLU A 12 43.131 -8.078 13.219 1.00 0.00 H new ATOM 0 HB2 GLU A 12 42.411 -9.898 14.765 1.00 0.00 H new ATOM 0 HB3 GLU A 12 43.191 -11.079 13.731 1.00 0.00 H new ATOM 0 HG2 GLU A 12 45.382 -9.925 14.128 1.00 0.00 H new ATOM 0 HG3 GLU A 12 44.575 -8.829 15.232 1.00 0.00 H new ATOM 188 N GLY A 13 44.980 -8.320 11.623 1.00 0.00 N ATOM 189 CA GLY A 13 46.080 -8.423 10.688 1.00 0.00 C ATOM 190 C GLY A 13 45.683 -9.069 9.379 1.00 0.00 C ATOM 191 O GLY A 13 46.374 -9.959 8.885 1.00 0.00 O ATOM 0 H GLY A 13 44.880 -7.405 12.062 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.476 -7.427 10.490 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.884 -9.001 11.143 1.00 0.00 H new ATOM 195 N GLU A 14 44.570 -8.623 8.813 1.00 0.00 N ATOM 196 CA GLU A 14 44.096 -9.174 7.552 1.00 0.00 C ATOM 197 C GLU A 14 44.254 -8.192 6.435 1.00 0.00 C ATOM 198 O GLU A 14 45.161 -8.304 5.613 1.00 0.00 O ATOM 199 CB GLU A 14 42.636 -9.599 7.683 1.00 0.00 C ATOM 200 CG GLU A 14 42.393 -10.590 8.800 1.00 0.00 C ATOM 201 CD GLU A 14 43.119 -11.906 8.593 1.00 0.00 C ATOM 202 OE1 GLU A 14 43.539 -12.178 7.448 1.00 0.00 O ATOM 203 OE2 GLU A 14 43.270 -12.662 9.575 1.00 0.00 O ATOM 0 H GLU A 14 43.982 -7.887 9.204 1.00 0.00 H new ATOM 0 HA GLU A 14 44.703 -10.048 7.315 1.00 0.00 H new ATOM 0 HB2 GLU A 14 42.022 -8.714 7.853 1.00 0.00 H new ATOM 0 HB3 GLU A 14 42.308 -10.038 6.741 1.00 0.00 H new ATOM 0 HG2 GLU A 14 42.712 -10.150 9.745 1.00 0.00 H new ATOM 0 HG3 GLU A 14 41.323 -10.781 8.883 1.00 0.00 H new ATOM 210 N VAL A 15 43.352 -7.257 6.418 1.00 0.00 N ATOM 211 CA VAL A 15 43.323 -6.226 5.401 1.00 0.00 C ATOM 212 C VAL A 15 41.905 -5.730 5.220 1.00 0.00 C ATOM 213 O VAL A 15 41.050 -6.437 4.685 1.00 0.00 O ATOM 214 CB VAL A 15 43.852 -6.758 4.079 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.225 -8.092 3.798 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.588 -5.769 2.954 1.00 0.00 C ATOM 0 H VAL A 15 42.607 -7.180 7.110 1.00 0.00 H new ATOM 0 HA VAL A 15 43.961 -5.403 5.723 1.00 0.00 H new ATOM 0 HB VAL A 15 44.932 -6.886 4.145 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.601 -8.478 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.476 -8.788 4.599 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.142 -7.980 3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.975 -6.171 2.018 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.515 -5.602 2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.084 -4.824 3.176 1.00 0.00 H new ATOM 226 N LEU A 16 41.647 -4.532 5.705 1.00 0.00 N ATOM 227 CA LEU A 16 40.316 -3.967 5.639 1.00 0.00 C ATOM 228 C LEU A 16 40.256 -2.820 4.646 1.00 0.00 C ATOM 229 O LEU A 16 40.983 -1.835 4.759 1.00 0.00 O ATOM 230 CB LEU A 16 39.871 -3.494 7.031 1.00 0.00 C ATOM 231 CG LEU A 16 40.569 -4.175 8.217 1.00 0.00 C ATOM 232 CD1 LEU A 16 40.960 -5.602 7.876 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.774 -3.349 8.652 1.00 0.00 C ATOM 0 H LEU A 16 42.342 -3.932 6.149 1.00 0.00 H new ATOM 0 HA LEU A 16 39.634 -4.745 5.295 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.040 -2.419 7.101 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.797 -3.655 7.124 1.00 0.00 H new ATOM 0 HG LEU A 16 39.872 -4.229 9.053 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.452 -6.059 8.734 1.00 0.00 H new ATOM 0 HD12 LEU A 16 40.067 -6.173 7.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.642 -5.599 7.026 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.265 -3.837 9.494 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.476 -3.264 7.822 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.444 -2.354 8.952 1.00 0.00 H new ATOM 245 N HIS A 17 39.376 -2.967 3.674 1.00 0.00 N ATOM 246 CA HIS A 17 39.195 -1.953 2.642 1.00 0.00 C ATOM 247 C HIS A 17 38.282 -0.835 3.133 1.00 0.00 C ATOM 248 O HIS A 17 37.202 -1.091 3.666 1.00 0.00 O ATOM 249 CB HIS A 17 38.599 -2.576 1.378 1.00 0.00 C ATOM 250 CG HIS A 17 39.534 -3.486 0.641 1.00 0.00 C ATOM 251 ND1 HIS A 17 39.112 -4.348 -0.349 1.00 0.00 N ATOM 252 CD2 HIS A 17 40.873 -3.661 0.744 1.00 0.00 C ATOM 253 CE1 HIS A 17 40.149 -5.015 -0.822 1.00 0.00 C ATOM 254 NE2 HIS A 17 41.230 -4.618 -0.177 1.00 0.00 N ATOM 0 H HIS A 17 38.770 -3.782 3.574 1.00 0.00 H new ATOM 0 HA HIS A 17 40.175 -1.534 2.411 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.704 -3.136 1.650 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.283 -1.777 0.707 1.00 0.00 H new ATOM 0 HD2 HIS A 17 41.536 -3.145 1.423 1.00 0.00 H new ATOM 0 HE1 HIS A 17 40.118 -5.759 -1.604 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.176 -4.965 -0.336 1.00 0.00 H new ATOM 262 N ILE A 18 38.719 0.404 2.940 1.00 0.00 N ATOM 263 CA ILE A 18 37.939 1.565 3.351 1.00 0.00 C ATOM 264 C ILE A 18 37.805 2.555 2.202 1.00 0.00 C ATOM 265 O ILE A 18 38.742 2.752 1.428 1.00 0.00 O ATOM 266 CB ILE A 18 38.585 2.279 4.556 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.605 1.355 5.772 1.00 0.00 C ATOM 268 CG2 ILE A 18 37.846 3.570 4.882 1.00 0.00 C ATOM 269 CD1 ILE A 18 39.759 0.376 5.770 1.00 0.00 C ATOM 0 H ILE A 18 39.611 0.631 2.501 1.00 0.00 H new ATOM 0 HA ILE A 18 36.952 1.204 3.642 1.00 0.00 H new ATOM 0 HB ILE A 18 39.612 2.533 4.292 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.655 1.960 6.677 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.668 0.799 5.811 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.320 4.055 5.735 1.00 0.00 H new ATOM 0 HG22 ILE A 18 37.880 4.236 4.020 1.00 0.00 H new ATOM 0 HG23 ILE A 18 36.808 3.344 5.124 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.709 -0.247 6.663 1.00 0.00 H new ATOM 0 HD12 ILE A 18 39.699 -0.255 4.883 1.00 0.00 H new ATOM 0 HD13 ILE A 18 40.701 0.924 5.763 1.00 0.00 H new ATOM 281 N PRO A 19 36.635 3.200 2.077 1.00 0.00 N ATOM 282 CA PRO A 19 36.385 4.182 1.017 1.00 0.00 C ATOM 283 C PRO A 19 37.285 5.401 1.149 1.00 0.00 C ATOM 284 O PRO A 19 37.408 5.987 2.226 1.00 0.00 O ATOM 285 CB PRO A 19 34.921 4.572 1.228 1.00 0.00 C ATOM 286 CG PRO A 19 34.673 4.278 2.661 1.00 0.00 C ATOM 287 CD PRO A 19 35.469 3.039 2.955 1.00 0.00 C ATOM 0 HA PRO A 19 36.589 3.777 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 19 34.752 5.625 1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.258 3.997 0.582 1.00 0.00 H new ATOM 0 HG2 PRO A 19 34.989 5.108 3.293 1.00 0.00 H new ATOM 0 HG3 PRO A 19 33.612 4.118 2.852 1.00 0.00 H new ATOM 0 HD2 PRO A 19 35.756 2.980 4.005 1.00 0.00 H new ATOM 0 HD3 PRO A 19 34.909 2.132 2.726 1.00 0.00 H new ATOM 295 N ASN A 20 37.908 5.774 0.042 1.00 0.00 N ATOM 296 CA ASN A 20 38.806 6.927 0.003 1.00 0.00 C ATOM 297 C ASN A 20 40.197 6.581 0.554 1.00 0.00 C ATOM 298 O ASN A 20 41.171 7.280 0.279 1.00 0.00 O ATOM 299 CB ASN A 20 38.202 8.085 0.792 1.00 0.00 C ATOM 300 CG ASN A 20 38.771 9.428 0.378 1.00 0.00 C ATOM 301 OD1 ASN A 20 38.492 9.923 -0.714 1.00 0.00 O ATOM 302 ND2 ASN A 20 39.576 10.024 1.248 1.00 0.00 N ATOM 0 H ASN A 20 37.809 5.292 -0.852 1.00 0.00 H new ATOM 0 HA ASN A 20 38.926 7.222 -1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.121 8.093 0.650 1.00 0.00 H new ATOM 0 HB3 ASN A 20 38.383 7.929 1.856 1.00 0.00 H new ATOM 0 HD21 ASN A 20 39.990 10.928 1.023 1.00 0.00 H new ATOM 0 HD22 ASN A 20 39.780 9.578 2.142 1.00 0.00 H new ATOM 309 N ILE A 21 40.283 5.498 1.326 1.00 0.00 N ATOM 310 CA ILE A 21 41.548 5.056 1.903 1.00 0.00 C ATOM 311 C ILE A 21 42.216 4.020 1.007 1.00 0.00 C ATOM 312 O ILE A 21 43.131 4.338 0.248 1.00 0.00 O ATOM 313 CB ILE A 21 41.331 4.450 3.305 1.00 0.00 C ATOM 314 CG1 ILE A 21 40.713 5.489 4.246 1.00 0.00 C ATOM 315 CG2 ILE A 21 42.639 3.922 3.871 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.486 6.790 4.302 1.00 0.00 C ATOM 0 H ILE A 21 39.486 4.909 1.566 1.00 0.00 H new ATOM 0 HA ILE A 21 42.194 5.930 1.988 1.00 0.00 H new ATOM 0 HB ILE A 21 40.639 3.613 3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 21 39.692 5.696 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.653 5.068 5.250 1.00 0.00 H new ATOM 0 HG21 ILE A 21 42.463 3.499 4.860 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.035 3.150 3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.358 4.738 3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 21 40.991 7.478 4.987 1.00 0.00 H new ATOM 0 HD12 ILE A 21 42.500 6.596 4.652 1.00 0.00 H new ATOM 0 HD13 ILE A 21 41.524 7.234 3.307 1.00 0.00 H new ATOM 328 N THR A 22 41.732 2.781 1.081 1.00 0.00 N ATOM 329 CA THR A 22 42.265 1.699 0.259 1.00 0.00 C ATOM 330 C THR A 22 41.720 1.793 -1.160 1.00 0.00 C ATOM 331 O THR A 22 42.008 0.945 -2.004 1.00 0.00 O ATOM 332 CB THR A 22 41.917 0.339 0.866 1.00 0.00 C ATOM 333 OG1 THR A 22 40.516 0.130 0.859 1.00 0.00 O ATOM 334 CG2 THR A 22 42.402 0.179 2.292 1.00 0.00 C ATOM 0 H THR A 22 40.972 2.503 1.702 1.00 0.00 H new ATOM 0 HA THR A 22 43.350 1.797 0.227 1.00 0.00 H new ATOM 0 HB THR A 22 42.427 -0.396 0.243 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.307 -0.668 0.329 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.123 -0.807 2.663 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.487 0.284 2.321 1.00 0.00 H new ATOM 0 HG23 THR A 22 41.946 0.945 2.919 1.00 0.00 H new ATOM 342 N ASP A 23 40.944 2.840 -1.420 1.00 0.00 N ATOM 343 CA ASP A 23 40.375 3.053 -2.736 1.00 0.00 C ATOM 344 C ASP A 23 41.462 2.890 -3.786 1.00 0.00 C ATOM 345 O ASP A 23 41.192 2.535 -4.933 1.00 0.00 O ATOM 346 CB ASP A 23 39.763 4.454 -2.826 1.00 0.00 C ATOM 347 CG ASP A 23 38.857 4.620 -4.030 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.552 3.603 -4.688 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.454 5.767 -4.314 1.00 0.00 O ATOM 0 H ASP A 23 40.697 3.552 -0.733 1.00 0.00 H new ATOM 0 HA ASP A 23 39.588 2.319 -2.912 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.195 4.657 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.563 5.193 -2.873 1.00 0.00 H new ATOM 354 N ASN A 24 42.697 3.153 -3.374 1.00 0.00 N ATOM 355 CA ASN A 24 43.840 3.039 -4.263 1.00 0.00 C ATOM 356 C ASN A 24 44.667 1.805 -3.939 1.00 0.00 C ATOM 357 O ASN A 24 44.957 1.520 -2.778 1.00 0.00 O ATOM 358 CB ASN A 24 44.711 4.289 -4.162 1.00 0.00 C ATOM 359 CG ASN A 24 45.292 4.698 -5.501 1.00 0.00 C ATOM 360 OD1 ASN A 24 44.577 4.790 -6.499 1.00 0.00 O ATOM 361 ND2 ASN A 24 46.597 4.942 -5.530 1.00 0.00 N ATOM 0 H ASN A 24 42.930 3.448 -2.426 1.00 0.00 H new ATOM 0 HA ASN A 24 43.466 2.941 -5.282 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.118 5.110 -3.760 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.522 4.107 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 24 47.045 5.218 -6.404 1.00 0.00 H new ATOM 0 HD22 ASN A 24 47.151 4.853 -4.678 1.00 0.00 H new ATOM 368 N PRO A 25 45.068 1.066 -4.978 1.00 0.00 N ATOM 369 CA PRO A 25 45.882 -0.141 -4.830 1.00 0.00 C ATOM 370 C PRO A 25 47.121 0.135 -4.002 1.00 0.00 C ATOM 371 O PRO A 25 47.627 -0.737 -3.295 1.00 0.00 O ATOM 372 CB PRO A 25 46.281 -0.486 -6.271 1.00 0.00 C ATOM 373 CG PRO A 25 45.930 0.721 -7.082 1.00 0.00 C ATOM 374 CD PRO A 25 44.772 1.356 -6.383 1.00 0.00 C ATOM 0 HA PRO A 25 45.347 -0.944 -4.323 1.00 0.00 H new ATOM 0 HB2 PRO A 25 47.345 -0.710 -6.341 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.746 -1.367 -6.626 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.773 1.408 -7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.667 0.444 -8.103 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.717 2.427 -6.576 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.821 0.926 -6.697 1.00 0.00 H new ATOM 382 N CYS A 26 47.595 1.367 -4.093 1.00 0.00 N ATOM 383 CA CYS A 26 48.769 1.793 -3.354 1.00 0.00 C ATOM 384 C CYS A 26 48.471 1.837 -1.862 1.00 0.00 C ATOM 385 O CYS A 26 49.379 1.779 -1.035 1.00 0.00 O ATOM 386 CB CYS A 26 49.231 3.167 -3.841 1.00 0.00 C ATOM 387 SG CYS A 26 49.597 3.226 -5.622 1.00 0.00 S ATOM 0 H CYS A 26 47.180 2.093 -4.676 1.00 0.00 H new ATOM 0 HA CYS A 26 49.568 1.072 -3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.459 3.902 -3.613 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.123 3.459 -3.286 1.00 0.00 H new ATOM 0 HG CYS A 26 49.978 4.425 -5.947 1.00 0.00 H new ATOM 392 N ILE A 27 47.187 1.947 -1.524 1.00 0.00 N ATOM 393 CA ILE A 27 46.774 2.007 -0.130 1.00 0.00 C ATOM 394 C ILE A 27 45.953 0.793 0.285 1.00 0.00 C ATOM 395 O ILE A 27 44.956 0.448 -0.349 1.00 0.00 O ATOM 396 CB ILE A 27 45.944 3.268 0.164 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.664 4.512 -0.349 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.680 3.382 1.663 1.00 0.00 C ATOM 399 CD1 ILE A 27 45.921 5.796 -0.050 1.00 0.00 C ATOM 0 H ILE A 27 46.421 1.996 -2.196 1.00 0.00 H new ATOM 0 HA ILE A 27 47.699 2.028 0.446 1.00 0.00 H new ATOM 0 HB ILE A 27 44.988 3.188 -0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.656 4.561 0.100 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.805 4.424 -1.426 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.092 4.278 1.862 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.131 2.504 2.004 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.629 3.445 2.196 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.486 6.643 -0.441 1.00 0.00 H new ATOM 0 HD12 ILE A 27 44.939 5.766 -0.522 1.00 0.00 H new ATOM 0 HD13 ILE A 27 45.803 5.905 1.028 1.00 0.00 H new ATOM 411 N SER A 28 46.369 0.179 1.383 1.00 0.00 N ATOM 412 CA SER A 28 45.677 -0.975 1.952 1.00 0.00 C ATOM 413 C SER A 28 45.731 -0.857 3.464 1.00 0.00 C ATOM 414 O SER A 28 46.710 -0.341 3.987 1.00 0.00 O ATOM 415 CB SER A 28 46.323 -2.283 1.496 1.00 0.00 C ATOM 416 OG SER A 28 45.696 -3.402 2.102 1.00 0.00 O ATOM 0 H SER A 28 47.196 0.465 1.907 1.00 0.00 H new ATOM 0 HA SER A 28 44.642 -0.988 1.609 1.00 0.00 H new ATOM 0 HB2 SER A 28 46.254 -2.367 0.411 1.00 0.00 H new ATOM 0 HB3 SER A 28 47.383 -2.276 1.749 1.00 0.00 H new ATOM 0 HG SER A 28 46.127 -4.226 1.792 1.00 0.00 H new ATOM 422 N CYS A 29 44.707 -1.339 4.172 1.00 0.00 N ATOM 423 CA CYS A 29 44.693 -1.260 5.614 1.00 0.00 C ATOM 424 C CYS A 29 44.630 -2.650 6.174 1.00 0.00 C ATOM 425 O CYS A 29 43.770 -3.422 5.776 1.00 0.00 O ATOM 426 CB CYS A 29 43.455 -0.511 6.106 1.00 0.00 C ATOM 427 SG CYS A 29 43.203 1.128 5.366 1.00 0.00 S ATOM 0 H CYS A 29 43.886 -1.784 3.762 1.00 0.00 H new ATOM 0 HA CYS A 29 45.592 -0.736 5.938 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.575 -1.123 5.905 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.524 -0.398 7.188 1.00 0.00 H new ATOM 432 N VAL A 30 45.477 -2.971 7.122 1.00 0.00 N ATOM 433 CA VAL A 30 45.392 -4.277 7.710 1.00 0.00 C ATOM 434 C VAL A 30 45.083 -4.162 9.155 1.00 0.00 C ATOM 435 O VAL A 30 45.618 -3.325 9.881 1.00 0.00 O ATOM 436 CB VAL A 30 46.615 -5.157 7.506 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.764 -4.730 8.409 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.233 -6.616 7.719 1.00 0.00 C ATOM 0 H VAL A 30 46.210 -2.365 7.491 1.00 0.00 H new ATOM 0 HA VAL A 30 44.585 -4.781 7.179 1.00 0.00 H new ATOM 0 HB VAL A 30 46.970 -5.041 6.482 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.622 -5.380 8.238 1.00 0.00 H new ATOM 0 HG12 VAL A 30 48.039 -3.699 8.185 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.455 -4.805 9.451 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.110 -7.247 7.573 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.855 -6.749 8.733 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.460 -6.898 7.004 1.00 0.00 H new ATOM 448 N CYS A 31 44.159 -4.982 9.528 1.00 0.00 N ATOM 449 CA CYS A 31 43.651 -4.991 10.867 1.00 0.00 C ATOM 450 C CYS A 31 44.757 -5.012 11.930 1.00 0.00 C ATOM 451 O CYS A 31 45.059 -6.059 12.499 1.00 0.00 O ATOM 452 CB CYS A 31 42.721 -6.183 11.063 1.00 0.00 C ATOM 453 SG CYS A 31 41.758 -6.103 12.601 1.00 0.00 S ATOM 0 H CYS A 31 43.729 -5.671 8.911 1.00 0.00 H new ATOM 0 HA CYS A 31 43.101 -4.059 11.001 1.00 0.00 H new ATOM 0 HB2 CYS A 31 42.036 -6.243 10.217 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.312 -7.099 11.060 1.00 0.00 H new ATOM 458 N LEU A 32 45.342 -3.854 12.217 1.00 0.00 N ATOM 459 CA LEU A 32 46.390 -3.758 13.233 1.00 0.00 C ATOM 460 C LEU A 32 45.830 -3.267 14.559 1.00 0.00 C ATOM 461 O LEU A 32 45.242 -2.189 14.630 1.00 0.00 O ATOM 462 CB LEU A 32 47.477 -2.794 12.783 1.00 0.00 C ATOM 463 CG LEU A 32 48.473 -2.402 13.869 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.425 -3.548 14.171 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.241 -1.157 13.459 1.00 0.00 C ATOM 0 H LEU A 32 45.111 -2.970 11.763 1.00 0.00 H new ATOM 0 HA LEU A 32 46.805 -4.757 13.366 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.023 -3.245 11.954 1.00 0.00 H new ATOM 0 HB3 LEU A 32 47.005 -1.890 12.399 1.00 0.00 H new ATOM 0 HG LEU A 32 47.917 -2.179 14.780 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.126 -3.244 14.949 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.856 -4.413 14.513 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.977 -3.810 13.268 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.948 -0.890 14.245 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.783 -1.352 12.534 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.544 -0.334 13.304 1.00 0.00 H new ATOM 477 N ASN A 33 46.033 -4.045 15.614 1.00 0.00 N ATOM 478 CA ASN A 33 45.559 -3.652 16.931 1.00 0.00 C ATOM 479 C ASN A 33 44.124 -3.157 16.847 1.00 0.00 C ATOM 480 O ASN A 33 43.787 -2.107 17.393 1.00 0.00 O ATOM 481 CB ASN A 33 46.457 -2.553 17.498 1.00 0.00 C ATOM 482 CG ASN A 33 47.865 -3.036 17.778 1.00 0.00 C ATOM 483 OD1 ASN A 33 48.140 -4.236 17.745 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.764 -2.102 18.063 1.00 0.00 N ATOM 0 H ASN A 33 46.517 -4.942 15.584 1.00 0.00 H new ATOM 0 HA ASN A 33 45.593 -4.519 17.591 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.496 -1.722 16.794 1.00 0.00 H new ATOM 0 HB3 ASN A 33 46.018 -2.170 18.420 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.728 -2.367 18.266 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.491 -1.119 18.079 1.00 0.00 H new ATOM 491 N GLN A 34 43.285 -3.900 16.135 1.00 0.00 N ATOM 492 CA GLN A 34 41.894 -3.506 15.961 1.00 0.00 C ATOM 493 C GLN A 34 41.809 -2.197 15.212 1.00 0.00 C ATOM 494 O GLN A 34 40.925 -1.382 15.465 1.00 0.00 O ATOM 495 CB GLN A 34 41.213 -3.314 17.296 1.00 0.00 C ATOM 496 CG GLN A 34 40.968 -4.596 18.065 1.00 0.00 C ATOM 497 CD GLN A 34 40.456 -4.340 19.468 1.00 0.00 C ATOM 498 OE1 GLN A 34 40.499 -3.213 19.961 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.972 -5.389 20.123 1.00 0.00 N ATOM 0 H GLN A 34 43.542 -4.772 15.672 1.00 0.00 H new ATOM 0 HA GLN A 34 41.401 -4.302 15.403 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.822 -2.648 17.908 1.00 0.00 H new ATOM 0 HB3 GLN A 34 40.258 -2.814 17.134 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.247 -5.208 17.524 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.895 -5.167 18.118 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.955 -6.306 19.676 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.617 -5.278 21.073 1.00 0.00 H new ATOM 508 N LYS A 35 42.736 -1.998 14.302 1.00 0.00 N ATOM 509 CA LYS A 35 42.774 -0.777 13.514 1.00 0.00 C ATOM 510 C LYS A 35 43.133 -1.091 12.078 1.00 0.00 C ATOM 511 O LYS A 35 43.830 -2.061 11.803 1.00 0.00 O ATOM 512 CB LYS A 35 43.789 0.211 14.095 1.00 0.00 C ATOM 513 CG LYS A 35 43.511 0.595 15.537 1.00 0.00 C ATOM 514 CD LYS A 35 44.457 1.684 16.013 1.00 0.00 C ATOM 515 CE LYS A 35 44.302 1.942 17.503 1.00 0.00 C ATOM 516 NZ LYS A 35 45.323 2.899 18.012 1.00 0.00 N ATOM 0 H LYS A 35 43.477 -2.665 14.086 1.00 0.00 H new ATOM 0 HA LYS A 35 41.784 -0.322 13.545 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.786 -0.226 14.030 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.796 1.113 13.483 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.481 0.939 15.631 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.614 -0.283 16.175 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.485 1.394 15.798 1.00 0.00 H new ATOM 0 HD3 LYS A 35 44.263 2.604 15.461 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.305 2.336 17.701 1.00 0.00 H new ATOM 0 HE3 LYS A 35 44.386 1.000 18.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 45.182 3.047 19.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 46.274 2.512 17.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 45.227 3.807 17.514 1.00 0.00 H new ATOM 530 N ALA A 36 42.675 -0.266 11.161 1.00 0.00 N ATOM 531 CA ALA A 36 42.986 -0.477 9.763 1.00 0.00 C ATOM 532 C ALA A 36 44.394 -0.020 9.479 1.00 0.00 C ATOM 533 O ALA A 36 44.623 1.143 9.145 1.00 0.00 O ATOM 534 CB ALA A 36 42.026 0.275 8.879 1.00 0.00 C ATOM 0 H ALA A 36 42.092 0.549 11.354 1.00 0.00 H new ATOM 0 HA ALA A 36 42.894 -1.542 9.549 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.281 0.100 7.834 1.00 0.00 H new ATOM 0 HB2 ALA A 36 41.010 -0.072 9.068 1.00 0.00 H new ATOM 0 HB3 ALA A 36 42.092 1.341 9.095 1.00 0.00 H new ATOM 540 N GLU A 37 45.346 -0.922 9.624 1.00 0.00 N ATOM 541 CA GLU A 37 46.723 -0.562 9.391 1.00 0.00 C ATOM 542 C GLU A 37 46.933 -0.211 7.931 1.00 0.00 C ATOM 543 O GLU A 37 47.277 -1.075 7.124 1.00 0.00 O ATOM 544 CB GLU A 37 47.650 -1.701 9.783 1.00 0.00 C ATOM 545 CG GLU A 37 49.063 -1.252 10.119 1.00 0.00 C ATOM 546 CD GLU A 37 49.992 -2.408 10.433 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.525 -3.566 10.419 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.187 -2.156 10.695 1.00 0.00 O ATOM 0 H GLU A 37 45.191 -1.892 9.897 1.00 0.00 H new ATOM 0 HA GLU A 37 46.957 0.307 10.006 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.229 -2.220 10.644 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.692 -2.421 8.966 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.467 -0.685 9.280 1.00 0.00 H new ATOM 0 HG3 GLU A 37 49.030 -0.577 10.974 1.00 0.00 H new ATOM 555 N CYS A 38 46.709 1.044 7.586 1.00 0.00 N ATOM 556 CA CYS A 38 46.862 1.460 6.202 1.00 0.00 C ATOM 557 C CYS A 38 48.246 1.983 5.894 1.00 0.00 C ATOM 558 O CYS A 38 48.931 2.554 6.744 1.00 0.00 O ATOM 559 CB CYS A 38 45.828 2.506 5.802 1.00 0.00 C ATOM 560 SG CYS A 38 44.217 2.345 6.624 1.00 0.00 S ATOM 0 H CYS A 38 46.426 1.782 8.231 1.00 0.00 H new ATOM 0 HA CYS A 38 46.702 0.557 5.613 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.232 3.495 6.017 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.676 2.451 4.724 1.00 0.00 H new ATOM 565 N LYS A 39 48.636 1.770 4.649 1.00 0.00 N ATOM 566 CA LYS A 39 49.925 2.192 4.146 1.00 0.00 C ATOM 567 C LYS A 39 49.808 2.497 2.660 1.00 0.00 C ATOM 568 O LYS A 39 49.141 1.765 1.924 1.00 0.00 O ATOM 569 CB LYS A 39 50.941 1.090 4.400 1.00 20.00 C ATOM 570 CG LYS A 39 51.029 0.711 5.869 1.00 20.00 C ATOM 571 CD LYS A 39 51.921 -0.494 6.086 1.00 20.00 C ATOM 572 CE LYS A 39 52.195 -0.719 7.564 1.00 20.00 C ATOM 573 NZ LYS A 39 53.584 -0.325 7.933 1.00 20.00 N ATOM 0 H LYS A 39 48.059 1.295 3.955 1.00 0.00 H new ATOM 0 HA LYS A 39 50.257 3.096 4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.672 0.210 3.816 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.921 1.416 4.052 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.414 1.556 6.440 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.030 0.497 6.250 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.448 -1.380 5.663 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.863 -0.352 5.557 1.00 20.00 H new ATOM 0 HE2 LYS A 39 51.484 -0.144 8.158 1.00 20.00 H new ATOM 0 HE3 LYS A 39 52.038 -1.770 7.807 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 53.734 -0.493 8.948 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 54.263 -0.891 7.385 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 53.726 0.684 7.724 1.00 20.00 H new ATOM 587 N GLN A 40 50.430 3.579 2.223 1.00 0.00 N ATOM 588 CA GLN A 40 50.359 3.975 0.821 1.00 0.00 C ATOM 589 C GLN A 40 51.696 3.785 0.114 1.00 0.00 C ATOM 590 O GLN A 40 52.762 3.892 0.721 1.00 0.00 O ATOM 591 CB GLN A 40 49.900 5.428 0.705 1.00 0.00 C ATOM 592 CG GLN A 40 49.660 5.882 -0.724 1.00 0.00 C ATOM 593 CD GLN A 40 49.233 7.334 -0.807 1.00 0.00 C ATOM 594 OE1 GLN A 40 49.057 8.000 0.214 1.00 0.00 O ATOM 595 NE2 GLN A 40 49.057 7.830 -2.025 1.00 0.00 N ATOM 0 H GLN A 40 50.987 4.198 2.812 1.00 0.00 H new ATOM 0 HA GLN A 40 49.631 3.329 0.330 1.00 0.00 H new ATOM 0 HB2 GLN A 40 48.981 5.556 1.276 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.651 6.074 1.161 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.572 5.741 -1.305 1.00 0.00 H new ATOM 0 HG3 GLN A 40 48.893 5.254 -1.177 1.00 0.00 H new ATOM 0 HE21 GLN A 40 49.214 7.241 -2.843 1.00 0.00 H new ATOM 0 HE22 GLN A 40 48.764 8.800 -2.143 1.00 0.00 H new ATOM 604 N GLU A 41 51.617 3.505 -1.181 1.00 0.00 N ATOM 605 CA GLU A 41 52.780 3.297 -2.009 1.00 0.00 C ATOM 606 C GLU A 41 52.975 4.450 -2.968 1.00 0.00 C ATOM 607 O GLU A 41 52.024 4.969 -3.554 1.00 0.00 O ATOM 608 CB GLU A 41 52.646 2.011 -2.820 1.00 0.00 C ATOM 609 CG GLU A 41 53.756 1.835 -3.843 1.00 0.00 C ATOM 610 CD GLU A 41 55.038 1.302 -3.232 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.967 0.676 -2.153 1.00 0.00 O ATOM 612 OE2 GLU A 41 56.114 1.510 -3.833 1.00 0.00 O ATOM 0 H GLU A 41 50.733 3.417 -1.682 1.00 0.00 H new ATOM 0 HA GLU A 41 53.640 3.225 -1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.647 1.158 -2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.684 2.010 -3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.420 1.153 -4.624 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.958 2.793 -4.322 1.00 0.00 H new ATOM 619 N LYS A 42 54.219 4.811 -3.141 1.00 0.00 N ATOM 620 CA LYS A 42 54.595 5.877 -4.058 1.00 0.00 C ATOM 621 C LYS A 42 55.353 5.302 -5.238 1.00 0.00 C ATOM 622 O LYS A 42 56.254 4.476 -5.079 1.00 0.00 O ATOM 623 CB LYS A 42 55.436 6.938 -3.358 1.00 0.00 C ATOM 624 CG LYS A 42 55.737 8.150 -4.226 1.00 0.00 C ATOM 625 CD LYS A 42 56.490 9.219 -3.451 1.00 0.00 C ATOM 626 CE LYS A 42 57.918 8.794 -3.153 1.00 0.00 C ATOM 627 NZ LYS A 42 58.887 9.405 -4.100 1.00 0.00 N ATOM 0 H LYS A 42 55.006 4.381 -2.655 1.00 0.00 H new ATOM 0 HA LYS A 42 53.683 6.355 -4.415 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.915 7.267 -2.459 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.376 6.490 -3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.327 7.843 -5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 42 54.805 8.565 -4.608 1.00 0.00 H new ATOM 0 HD2 LYS A 42 56.498 10.146 -4.024 1.00 0.00 H new ATOM 0 HD3 LYS A 42 55.969 9.426 -2.516 1.00 0.00 H new ATOM 0 HE2 LYS A 42 58.177 9.080 -2.134 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.992 7.708 -3.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 59.850 9.090 -3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.656 9.112 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.835 10.441 -4.030 1.00 0.00 H new ATOM 641 N CYS A 43 54.967 5.733 -6.422 1.00 0.00 N ATOM 642 CA CYS A 43 55.585 5.256 -7.654 1.00 0.00 C ATOM 643 C CYS A 43 56.489 6.321 -8.272 1.00 0.00 C ATOM 644 O CYS A 43 56.288 7.518 -8.067 1.00 0.00 O ATOM 645 CB CYS A 43 54.501 4.846 -8.649 1.00 0.00 C ATOM 646 SG CYS A 43 53.122 3.919 -7.900 1.00 0.00 S ATOM 0 H CYS A 43 54.224 6.417 -6.563 1.00 0.00 H new ATOM 0 HA CYS A 43 56.204 4.392 -7.412 1.00 0.00 H new ATOM 0 HB2 CYS A 43 54.106 5.741 -9.129 1.00 0.00 H new ATOM 0 HB3 CYS A 43 54.952 4.237 -9.432 1.00 0.00 H new ATOM 0 HG CYS A 43 52.253 3.617 -8.818 1.00 0.00 H new