USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=7 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= -0.376 K(o=-0.36,f=-1.8) USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0.0146 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.752 K(o=-0.75,f=-2.4!) USER MOD Single : A 17 HIS : no HD1:sc= -0.0577 X(o=-0.058,f=-0.023) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 22 THR OG1 : rot -10:sc= 0.883 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 35 LYS NZ :NH3+ 147:sc= -0.155 (180deg=-0.66) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 42 LYS NZ :NH3+ 135:sc= -0.0238 (180deg=-0.213) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 113 N ALA A 7 39.718 3.411 11.320 1.00 0.00 N ATOM 114 CA ALA A 7 38.866 2.302 10.909 1.00 0.00 C ATOM 115 C ALA A 7 39.229 1.021 11.643 1.00 0.00 C ATOM 116 O ALA A 7 40.262 0.409 11.371 1.00 0.00 O ATOM 117 CB ALA A 7 38.965 2.083 9.408 1.00 0.00 C ATOM 0 HA ALA A 7 37.839 2.563 11.166 1.00 0.00 H new ATOM 0 HB1 ALA A 7 38.323 1.251 9.118 1.00 0.00 H new ATOM 0 HB2 ALA A 7 38.647 2.986 8.887 1.00 0.00 H new ATOM 0 HB3 ALA A 7 39.997 1.854 9.141 1.00 0.00 H new ATOM 123 N SER A 8 38.360 0.602 12.553 1.00 0.00 N ATOM 124 CA SER A 8 38.583 -0.628 13.296 1.00 0.00 C ATOM 125 C SER A 8 38.246 -1.824 12.416 1.00 0.00 C ATOM 126 O SER A 8 37.658 -1.664 11.346 1.00 0.00 O ATOM 127 CB SER A 8 37.750 -0.653 14.578 1.00 0.00 C ATOM 128 OG SER A 8 36.364 -0.605 14.290 1.00 0.00 O ATOM 0 H SER A 8 37.499 1.094 12.793 1.00 0.00 H new ATOM 0 HA SER A 8 39.634 -0.678 13.582 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.975 -1.557 15.144 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.023 0.193 15.208 1.00 0.00 H new ATOM 0 HG SER A 8 35.855 -0.624 15.127 1.00 0.00 H new ATOM 134 N CYS A 9 38.630 -3.014 12.849 1.00 0.00 N ATOM 135 CA CYS A 9 38.371 -4.215 12.067 1.00 0.00 C ATOM 136 C CYS A 9 37.485 -5.199 12.818 1.00 0.00 C ATOM 137 O CYS A 9 36.887 -4.874 13.844 1.00 0.00 O ATOM 138 CB CYS A 9 39.690 -4.899 11.707 1.00 0.00 C ATOM 139 SG CYS A 9 40.212 -6.181 12.894 1.00 0.00 S ATOM 0 H CYS A 9 39.118 -3.175 13.730 1.00 0.00 H new ATOM 0 HA CYS A 9 37.848 -3.908 11.161 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.595 -5.350 10.719 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.472 -4.143 11.638 1.00 0.00 H new ATOM 144 N GLU A 10 37.435 -6.417 12.292 1.00 0.00 N ATOM 145 CA GLU A 10 36.659 -7.489 12.890 1.00 0.00 C ATOM 146 C GLU A 10 37.583 -8.625 13.328 1.00 0.00 C ATOM 147 O GLU A 10 37.241 -9.410 14.211 1.00 0.00 O ATOM 148 CB GLU A 10 35.621 -8.004 11.894 1.00 0.00 C ATOM 149 CG GLU A 10 34.690 -6.919 11.381 1.00 0.00 C ATOM 150 CD GLU A 10 33.585 -7.460 10.496 1.00 0.00 C ATOM 151 OE1 GLU A 10 33.581 -8.680 10.229 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.721 -6.663 10.072 1.00 0.00 O ATOM 0 H GLU A 10 37.930 -6.686 11.442 1.00 0.00 H new ATOM 0 HA GLU A 10 36.140 -7.103 13.767 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.135 -8.462 11.049 1.00 0.00 H new ATOM 0 HB3 GLU A 10 35.029 -8.786 12.369 1.00 0.00 H new ATOM 0 HG2 GLU A 10 34.247 -6.397 12.229 1.00 0.00 H new ATOM 0 HG3 GLU A 10 35.270 -6.184 10.822 1.00 0.00 H new ATOM 159 N ASN A 11 38.752 -8.708 12.691 1.00 0.00 N ATOM 160 CA ASN A 11 39.725 -9.753 13.007 1.00 0.00 C ATOM 161 C ASN A 11 41.073 -9.155 13.451 1.00 0.00 C ATOM 162 O ASN A 11 41.118 -8.343 14.374 1.00 0.00 O ATOM 163 CB ASN A 11 39.905 -10.670 11.792 1.00 0.00 C ATOM 164 CG ASN A 11 40.532 -12.000 12.159 1.00 0.00 C ATOM 165 OD1 ASN A 11 40.580 -12.374 13.330 1.00 0.00 O ATOM 166 ND2 ASN A 11 41.018 -12.723 11.156 1.00 0.00 N ATOM 0 H ASN A 11 39.047 -8.066 11.955 1.00 0.00 H new ATOM 0 HA ASN A 11 39.345 -10.339 13.844 1.00 0.00 H new ATOM 0 HB2 ASN A 11 38.935 -10.845 11.326 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.529 -10.169 11.052 1.00 0.00 H new ATOM 0 HD21 ASN A 11 41.452 -13.627 11.342 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.957 -12.374 10.199 1.00 0.00 H new ATOM 173 N GLU A 12 42.167 -9.565 12.798 1.00 0.00 N ATOM 174 CA GLU A 12 43.507 -9.078 13.132 1.00 0.00 C ATOM 175 C GLU A 12 44.424 -9.205 11.926 1.00 0.00 C ATOM 176 O GLU A 12 44.703 -10.309 11.457 1.00 0.00 O ATOM 177 CB GLU A 12 44.090 -9.863 14.308 1.00 0.00 C ATOM 178 CG GLU A 12 45.453 -9.359 14.748 1.00 0.00 C ATOM 179 CD GLU A 12 46.073 -10.221 15.829 1.00 0.00 C ATOM 180 OE1 GLU A 12 45.418 -11.189 16.264 1.00 0.00 O ATOM 181 OE2 GLU A 12 47.217 -9.929 16.235 1.00 0.00 O ATOM 0 H GLU A 12 42.148 -10.237 12.031 1.00 0.00 H new ATOM 0 HA GLU A 12 43.429 -8.029 13.417 1.00 0.00 H new ATOM 0 HB2 GLU A 12 43.400 -9.808 15.150 1.00 0.00 H new ATOM 0 HB3 GLU A 12 44.171 -10.914 14.030 1.00 0.00 H new ATOM 0 HG2 GLU A 12 46.120 -9.328 13.886 1.00 0.00 H new ATOM 0 HG3 GLU A 12 45.357 -8.337 15.114 1.00 0.00 H new ATOM 188 N GLY A 13 44.881 -8.069 11.421 1.00 0.00 N ATOM 189 CA GLY A 13 45.750 -8.076 10.265 1.00 0.00 C ATOM 190 C GLY A 13 45.091 -8.744 9.067 1.00 0.00 C ATOM 191 O GLY A 13 45.747 -9.462 8.311 1.00 0.00 O ATOM 0 H GLY A 13 44.665 -7.143 11.791 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.020 -7.052 10.007 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.675 -8.598 10.509 1.00 0.00 H new ATOM 195 N GLU A 14 43.784 -8.535 8.919 1.00 0.00 N ATOM 196 CA GLU A 14 43.019 -9.149 7.836 1.00 0.00 C ATOM 197 C GLU A 14 42.652 -8.169 6.748 1.00 0.00 C ATOM 198 O GLU A 14 41.691 -8.380 6.014 1.00 0.00 O ATOM 199 CB GLU A 14 41.754 -9.794 8.391 1.00 0.00 C ATOM 200 CG GLU A 14 40.623 -8.804 8.605 1.00 0.00 C ATOM 201 CD GLU A 14 39.370 -9.458 9.157 1.00 0.00 C ATOM 202 OE1 GLU A 14 39.265 -10.701 9.078 1.00 0.00 O ATOM 203 OE2 GLU A 14 38.494 -8.728 9.663 1.00 0.00 O ATOM 0 H GLU A 14 43.231 -7.943 9.538 1.00 0.00 H new ATOM 0 HA GLU A 14 43.662 -9.905 7.386 1.00 0.00 H new ATOM 0 HB2 GLU A 14 41.421 -10.574 7.706 1.00 0.00 H new ATOM 0 HB3 GLU A 14 41.987 -10.280 9.338 1.00 0.00 H new ATOM 0 HG2 GLU A 14 40.953 -8.024 9.291 1.00 0.00 H new ATOM 0 HG3 GLU A 14 40.387 -8.317 7.659 1.00 0.00 H new ATOM 210 N VAL A 15 43.443 -7.132 6.628 1.00 0.00 N ATOM 211 CA VAL A 15 43.247 -6.138 5.602 1.00 0.00 C ATOM 212 C VAL A 15 41.792 -5.718 5.472 1.00 0.00 C ATOM 213 O VAL A 15 40.945 -6.469 4.988 1.00 0.00 O ATOM 214 CB VAL A 15 43.772 -6.669 4.275 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.146 -7.996 3.957 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.539 -5.659 3.161 1.00 0.00 C ATOM 0 H VAL A 15 44.240 -6.953 7.238 1.00 0.00 H new ATOM 0 HA VAL A 15 43.805 -5.247 5.889 1.00 0.00 H new ATOM 0 HB VAL A 15 44.848 -6.820 4.360 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.532 -8.362 3.005 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.387 -8.710 4.745 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.064 -7.881 3.890 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.922 -6.059 2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.471 -5.464 3.064 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.057 -4.730 3.398 1.00 0.00 H new ATOM 226 N LEU A 16 41.511 -4.504 5.917 1.00 0.00 N ATOM 227 CA LEU A 16 40.163 -3.973 5.865 1.00 0.00 C ATOM 228 C LEU A 16 40.050 -2.910 4.787 1.00 0.00 C ATOM 229 O LEU A 16 40.745 -1.895 4.817 1.00 0.00 O ATOM 230 CB LEU A 16 39.769 -3.397 7.226 1.00 0.00 C ATOM 231 CG LEU A 16 40.526 -3.999 8.409 1.00 0.00 C ATOM 232 CD1 LEU A 16 40.715 -5.494 8.207 1.00 0.00 C ATOM 233 CD2 LEU A 16 41.860 -3.294 8.589 1.00 0.00 C ATOM 0 H LEU A 16 42.201 -3.869 6.318 1.00 0.00 H new ATOM 0 HA LEU A 16 39.479 -4.785 5.618 1.00 0.00 H new ATOM 0 HB2 LEU A 16 39.936 -2.320 7.213 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.701 -3.552 7.377 1.00 0.00 H new ATOM 0 HG LEU A 16 39.942 -3.854 9.318 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.256 -5.910 9.057 1.00 0.00 H new ATOM 0 HD12 LEU A 16 39.741 -5.976 8.125 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.284 -5.669 7.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.391 -3.731 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.458 -3.411 7.685 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.689 -2.234 8.776 1.00 0.00 H new ATOM 245 N HIS A 17 39.172 -3.161 3.835 1.00 0.00 N ATOM 246 CA HIS A 17 38.956 -2.239 2.730 1.00 0.00 C ATOM 247 C HIS A 17 38.351 -0.931 3.224 1.00 0.00 C ATOM 248 O HIS A 17 37.353 -0.927 3.944 1.00 0.00 O ATOM 249 CB HIS A 17 38.042 -2.871 1.681 1.00 0.00 C ATOM 250 CG HIS A 17 38.503 -4.223 1.230 1.00 0.00 C ATOM 251 ND1 HIS A 17 39.446 -4.405 0.241 1.00 0.00 N ATOM 252 CD2 HIS A 17 38.152 -5.462 1.647 1.00 0.00 C ATOM 253 CE1 HIS A 17 39.654 -5.699 0.067 1.00 0.00 C ATOM 254 NE2 HIS A 17 38.882 -6.360 0.908 1.00 0.00 N ATOM 0 H HIS A 17 38.592 -4.000 3.802 1.00 0.00 H new ATOM 0 HA HIS A 17 39.923 -2.024 2.276 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.035 -2.956 2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 17 37.980 -2.209 0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 17 37.433 -5.700 2.417 1.00 0.00 H new ATOM 0 HE1 HIS A 17 40.339 -6.140 -0.642 1.00 0.00 H new ATOM 0 HE2 HIS A 17 38.835 -7.375 0.995 1.00 0.00 H new ATOM 262 N ILE A 18 38.968 0.174 2.827 1.00 0.00 N ATOM 263 CA ILE A 18 38.508 1.499 3.217 1.00 0.00 C ATOM 264 C ILE A 18 38.076 2.291 1.987 1.00 0.00 C ATOM 265 O ILE A 18 38.671 2.166 0.919 1.00 0.00 O ATOM 266 CB ILE A 18 39.619 2.261 3.961 1.00 0.00 C ATOM 267 CG1 ILE A 18 40.145 1.420 5.124 1.00 0.00 C ATOM 268 CG2 ILE A 18 39.118 3.607 4.459 1.00 0.00 C ATOM 269 CD1 ILE A 18 39.054 0.708 5.892 1.00 0.00 C ATOM 0 H ILE A 18 39.795 0.177 2.230 1.00 0.00 H new ATOM 0 HA ILE A 18 37.655 1.381 3.885 1.00 0.00 H new ATOM 0 HB ILE A 18 40.435 2.445 3.263 1.00 0.00 H new ATOM 0 HG12 ILE A 18 40.849 0.682 4.740 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.699 2.064 5.807 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.923 4.124 4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.789 4.209 3.612 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.282 3.454 5.142 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.498 0.130 6.703 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.362 1.442 6.306 1.00 0.00 H new ATOM 0 HD13 ILE A 18 38.515 0.038 5.222 1.00 0.00 H new ATOM 281 N PRO A 19 37.019 3.102 2.107 1.00 0.00 N ATOM 282 CA PRO A 19 36.503 3.890 0.988 1.00 0.00 C ATOM 283 C PRO A 19 37.591 4.658 0.230 1.00 0.00 C ATOM 284 O PRO A 19 38.122 4.154 -0.755 1.00 0.00 O ATOM 285 CB PRO A 19 35.490 4.846 1.642 1.00 0.00 C ATOM 286 CG PRO A 19 35.693 4.699 3.116 1.00 0.00 C ATOM 287 CD PRO A 19 36.224 3.311 3.322 1.00 0.00 C ATOM 0 HA PRO A 19 36.059 3.250 0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.660 5.875 1.324 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.469 4.589 1.359 1.00 0.00 H new ATOM 0 HG2 PRO A 19 36.394 5.445 3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 19 34.757 4.843 3.655 1.00 0.00 H new ATOM 0 HD2 PRO A 19 36.831 3.237 4.224 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.423 2.578 3.416 1.00 0.00 H new ATOM 295 N ASN A 20 37.894 5.880 0.673 1.00 0.00 N ATOM 296 CA ASN A 20 38.894 6.726 0.013 1.00 0.00 C ATOM 297 C ASN A 20 40.340 6.293 0.286 1.00 0.00 C ATOM 298 O ASN A 20 41.219 6.495 -0.551 1.00 0.00 O ATOM 299 CB ASN A 20 38.704 8.183 0.439 1.00 0.00 C ATOM 300 CG ASN A 20 37.380 8.753 -0.035 1.00 0.00 C ATOM 301 OD1 ASN A 20 36.714 8.174 -0.893 1.00 0.00 O ATOM 302 ND2 ASN A 20 36.993 9.895 0.522 1.00 0.00 N ATOM 0 H ASN A 20 37.459 6.309 1.490 1.00 0.00 H new ATOM 0 HA ASN A 20 38.732 6.616 -1.059 1.00 0.00 H new ATOM 0 HB2 ASN A 20 38.759 8.252 1.525 1.00 0.00 H new ATOM 0 HB3 ASN A 20 39.520 8.785 0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 20 36.112 10.326 0.242 1.00 0.00 H new ATOM 0 HD22 ASN A 20 37.577 10.341 1.230 1.00 0.00 H new ATOM 309 N ILE A 21 40.591 5.725 1.461 1.00 0.00 N ATOM 310 CA ILE A 21 41.937 5.299 1.837 1.00 0.00 C ATOM 311 C ILE A 21 42.450 4.200 0.921 1.00 0.00 C ATOM 312 O ILE A 21 43.404 4.402 0.168 1.00 0.00 O ATOM 313 CB ILE A 21 41.977 4.805 3.295 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.701 5.962 4.254 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.316 4.154 3.603 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.652 5.544 5.708 1.00 0.00 C ATOM 0 H ILE A 21 39.880 5.548 2.171 1.00 0.00 H new ATOM 0 HA ILE A 21 42.583 6.171 1.736 1.00 0.00 H new ATOM 0 HB ILE A 21 41.198 4.054 3.430 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.474 6.720 4.128 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.752 6.427 3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.325 3.812 4.638 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.469 3.304 2.938 1.00 0.00 H new ATOM 0 HG23 ILE A 21 44.116 4.879 3.454 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.452 6.416 6.331 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.860 4.809 5.849 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.609 5.106 5.993 1.00 0.00 H new ATOM 328 N THR A 22 41.806 3.043 0.974 1.00 0.00 N ATOM 329 CA THR A 22 42.198 1.929 0.129 1.00 0.00 C ATOM 330 C THR A 22 41.676 2.144 -1.283 1.00 0.00 C ATOM 331 O THR A 22 41.953 1.352 -2.185 1.00 0.00 O ATOM 332 CB THR A 22 41.696 0.603 0.701 1.00 0.00 C ATOM 333 OG1 THR A 22 40.284 0.550 0.684 1.00 0.00 O ATOM 334 CG2 THR A 22 42.151 0.362 2.124 1.00 0.00 C ATOM 0 H THR A 22 41.015 2.854 1.590 1.00 0.00 H new ATOM 0 HA THR A 22 43.286 1.881 0.097 1.00 0.00 H new ATOM 0 HB THR A 22 42.123 -0.170 0.062 1.00 0.00 H new ATOM 0 HG1 THR A 22 39.926 1.436 0.467 1.00 0.00 H new ATOM 0 HG21 THR A 22 41.762 -0.595 2.473 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.240 0.346 2.160 1.00 0.00 H new ATOM 0 HG23 THR A 22 41.778 1.161 2.765 1.00 0.00 H new ATOM 342 N ASP A 23 40.943 3.241 -1.480 1.00 0.00 N ATOM 343 CA ASP A 23 40.421 3.566 -2.794 1.00 0.00 C ATOM 344 C ASP A 23 41.548 3.426 -3.794 1.00 0.00 C ATOM 345 O ASP A 23 41.339 3.074 -4.956 1.00 0.00 O ATOM 346 CB ASP A 23 39.883 4.997 -2.823 1.00 0.00 C ATOM 347 CG ASP A 23 38.895 5.224 -3.949 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.515 4.238 -4.615 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.497 6.389 -4.163 1.00 0.00 O ATOM 0 H ASP A 23 40.703 3.910 -0.749 1.00 0.00 H new ATOM 0 HA ASP A 23 39.601 2.891 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.401 5.220 -1.871 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.716 5.692 -2.929 1.00 0.00 H new ATOM 354 N ASN A 24 42.755 3.704 -3.314 1.00 0.00 N ATOM 355 CA ASN A 24 43.942 3.609 -4.144 1.00 0.00 C ATOM 356 C ASN A 24 44.652 2.279 -3.915 1.00 0.00 C ATOM 357 O ASN A 24 44.979 1.924 -2.782 1.00 0.00 O ATOM 358 CB ASN A 24 44.891 4.771 -3.847 1.00 0.00 C ATOM 359 CG ASN A 24 45.648 5.227 -5.077 1.00 0.00 C ATOM 360 OD1 ASN A 24 45.094 5.286 -6.175 1.00 0.00 O ATOM 361 ND2 ASN A 24 46.921 5.554 -4.899 1.00 0.00 N ATOM 0 H ASN A 24 42.933 3.997 -2.353 1.00 0.00 H new ATOM 0 HA ASN A 24 43.636 3.663 -5.189 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.321 5.608 -3.443 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.602 4.469 -3.078 1.00 0.00 H new ATOM 0 HD21 ASN A 24 47.482 5.870 -5.690 1.00 0.00 H new ATOM 0 HD22 ASN A 24 47.339 5.490 -3.971 1.00 0.00 H new ATOM 368 N PRO A 25 44.903 1.526 -4.996 1.00 0.00 N ATOM 369 CA PRO A 25 45.580 0.232 -4.920 1.00 0.00 C ATOM 370 C PRO A 25 46.856 0.331 -4.111 1.00 0.00 C ATOM 371 O PRO A 25 47.264 -0.613 -3.431 1.00 0.00 O ATOM 372 CB PRO A 25 45.915 -0.096 -6.383 1.00 0.00 C ATOM 373 CG PRO A 25 45.586 1.136 -7.167 1.00 0.00 C ATOM 374 CD PRO A 25 44.555 1.878 -6.374 1.00 0.00 C ATOM 0 HA PRO A 25 44.965 -0.526 -4.436 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.967 -0.359 -6.493 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.335 -0.949 -6.735 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.475 1.749 -7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.205 0.878 -8.155 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.608 2.953 -6.544 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.543 1.565 -6.630 1.00 0.00 H new ATOM 382 N CYS A 26 47.472 1.495 -4.190 1.00 0.00 N ATOM 383 CA CYS A 26 48.703 1.764 -3.470 1.00 0.00 C ATOM 384 C CYS A 26 48.451 1.769 -1.967 1.00 0.00 C ATOM 385 O CYS A 26 49.380 1.630 -1.172 1.00 0.00 O ATOM 386 CB CYS A 26 49.281 3.114 -3.903 1.00 0.00 C ATOM 387 SG CYS A 26 49.466 3.304 -5.705 1.00 0.00 S ATOM 0 H CYS A 26 47.136 2.277 -4.752 1.00 0.00 H new ATOM 0 HA CYS A 26 49.419 0.976 -3.703 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.636 3.909 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.255 3.247 -3.433 1.00 0.00 H new ATOM 0 HG CYS A 26 49.959 4.477 -5.969 1.00 0.00 H new ATOM 392 N ILE A 27 47.188 1.953 -1.580 1.00 0.00 N ATOM 393 CA ILE A 27 46.830 2.004 -0.169 1.00 0.00 C ATOM 394 C ILE A 27 45.959 0.826 0.272 1.00 0.00 C ATOM 395 O ILE A 27 44.890 0.579 -0.287 1.00 0.00 O ATOM 396 CB ILE A 27 46.084 3.309 0.167 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.868 4.512 -0.356 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.862 3.422 1.672 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.258 5.844 0.016 1.00 0.00 C ATOM 0 H ILE A 27 46.403 2.068 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 27 47.775 1.955 0.372 1.00 0.00 H new ATOM 0 HB ILE A 27 45.109 3.293 -0.321 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.886 4.468 0.032 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.938 4.445 -1.442 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.334 4.349 1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.269 2.575 2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.825 3.422 2.183 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.869 6.650 -0.390 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.251 5.910 -0.395 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.214 5.933 1.101 1.00 0.00 H new ATOM 411 N SER A 28 46.418 0.137 1.312 1.00 0.00 N ATOM 412 CA SER A 28 45.692 -0.987 1.900 1.00 0.00 C ATOM 413 C SER A 28 45.715 -0.823 3.414 1.00 0.00 C ATOM 414 O SER A 28 46.691 -0.304 3.940 1.00 0.00 O ATOM 415 CB SER A 28 46.338 -2.316 1.504 1.00 0.00 C ATOM 416 OG SER A 28 46.448 -2.431 0.096 1.00 0.00 O ATOM 0 H SER A 28 47.305 0.341 1.773 1.00 0.00 H new ATOM 0 HA SER A 28 44.665 -0.996 1.534 1.00 0.00 H new ATOM 0 HB2 SER A 28 47.327 -2.392 1.956 1.00 0.00 H new ATOM 0 HB3 SER A 28 45.744 -3.143 1.894 1.00 0.00 H new ATOM 0 HG SER A 28 46.865 -3.288 -0.131 1.00 0.00 H new ATOM 422 N CYS A 29 44.673 -1.265 4.124 1.00 0.00 N ATOM 423 CA CYS A 29 44.644 -1.140 5.563 1.00 0.00 C ATOM 424 C CYS A 29 44.557 -2.518 6.163 1.00 0.00 C ATOM 425 O CYS A 29 43.671 -3.285 5.798 1.00 0.00 O ATOM 426 CB CYS A 29 43.421 -0.345 6.013 1.00 0.00 C ATOM 427 SG CYS A 29 43.267 1.299 5.256 1.00 0.00 S ATOM 0 H CYS A 29 43.849 -1.708 3.718 1.00 0.00 H new ATOM 0 HA CYS A 29 45.546 -0.623 5.889 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.525 -0.921 5.784 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.457 -0.230 7.096 1.00 0.00 H new ATOM 432 N VAL A 30 45.427 -2.833 7.093 1.00 0.00 N ATOM 433 CA VAL A 30 45.357 -4.129 7.718 1.00 0.00 C ATOM 434 C VAL A 30 45.075 -3.994 9.166 1.00 0.00 C ATOM 435 O VAL A 30 45.635 -3.163 9.876 1.00 0.00 O ATOM 436 CB VAL A 30 46.584 -4.998 7.498 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.764 -4.503 8.318 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.255 -6.446 7.804 1.00 0.00 C ATOM 0 H VAL A 30 46.175 -2.225 7.427 1.00 0.00 H new ATOM 0 HA VAL A 30 44.534 -4.647 7.225 1.00 0.00 H new ATOM 0 HB VAL A 30 46.877 -4.930 6.450 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.626 -5.145 8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 30 48.006 -3.481 8.027 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.507 -4.527 9.377 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.140 -7.062 7.644 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.934 -6.535 8.842 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.454 -6.784 7.147 1.00 0.00 H new ATOM 448 N CYS A 31 44.138 -4.790 9.568 1.00 0.00 N ATOM 449 CA CYS A 31 43.665 -4.755 10.918 1.00 0.00 C ATOM 450 C CYS A 31 44.792 -4.810 11.949 1.00 0.00 C ATOM 451 O CYS A 31 45.101 -5.874 12.484 1.00 0.00 O ATOM 452 CB CYS A 31 42.690 -5.888 11.197 1.00 0.00 C ATOM 453 SG CYS A 31 42.217 -5.976 12.951 1.00 0.00 S ATOM 0 H CYS A 31 43.679 -5.481 8.974 1.00 0.00 H new ATOM 0 HA CYS A 31 43.157 -3.796 11.020 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.796 -5.753 10.588 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.140 -6.834 10.897 1.00 0.00 H new ATOM 458 N LEU A 32 45.378 -3.662 12.249 1.00 0.00 N ATOM 459 CA LEU A 32 46.438 -3.580 13.245 1.00 0.00 C ATOM 460 C LEU A 32 45.888 -3.086 14.570 1.00 0.00 C ATOM 461 O LEU A 32 45.349 -1.983 14.651 1.00 0.00 O ATOM 462 CB LEU A 32 47.527 -2.622 12.788 1.00 0.00 C ATOM 463 CG LEU A 32 48.527 -2.229 13.870 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.444 -3.393 14.200 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.332 -1.014 13.433 1.00 0.00 C ATOM 0 H LEU A 32 45.137 -2.770 11.816 1.00 0.00 H new ATOM 0 HA LEU A 32 46.854 -4.580 13.368 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.069 -3.079 11.960 1.00 0.00 H new ATOM 0 HB3 LEU A 32 47.057 -1.718 12.401 1.00 0.00 H new ATOM 0 HG LEU A 32 47.974 -1.967 14.772 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.150 -3.092 14.974 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.850 -4.234 14.558 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.991 -3.690 13.305 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.041 -0.746 14.216 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.874 -1.247 12.517 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.658 -0.177 13.252 1.00 0.00 H new ATOM 477 N ASN A 33 46.037 -3.888 15.613 1.00 0.00 N ATOM 478 CA ASN A 33 45.556 -3.487 16.922 1.00 0.00 C ATOM 479 C ASN A 33 44.109 -3.015 16.820 1.00 0.00 C ATOM 480 O ASN A 33 43.728 -2.006 17.413 1.00 0.00 O ATOM 481 CB ASN A 33 46.443 -2.368 17.468 1.00 0.00 C ATOM 482 CG ASN A 33 47.890 -2.800 17.621 1.00 0.00 C ATOM 483 OD1 ASN A 33 48.174 -3.955 17.939 1.00 0.00 O ATOM 484 ND2 ASN A 33 48.812 -1.872 17.389 1.00 0.00 N ATOM 0 H ASN A 33 46.480 -4.806 15.579 1.00 0.00 H new ATOM 0 HA ASN A 33 45.597 -4.338 17.602 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.392 -1.509 16.800 1.00 0.00 H new ATOM 0 HB3 ASN A 33 46.059 -2.043 18.435 1.00 0.00 H new ATOM 0 HD21 ASN A 33 49.802 -2.104 17.472 1.00 0.00 H new ATOM 0 HD22 ASN A 33 48.530 -0.927 17.128 1.00 0.00 H new ATOM 491 N GLN A 34 43.317 -3.743 16.037 1.00 0.00 N ATOM 492 CA GLN A 34 41.917 -3.395 15.822 1.00 0.00 C ATOM 493 C GLN A 34 41.798 -2.066 15.107 1.00 0.00 C ATOM 494 O GLN A 34 40.858 -1.303 15.326 1.00 0.00 O ATOM 495 CB GLN A 34 41.170 -3.305 17.132 1.00 0.00 C ATOM 496 CG GLN A 34 41.007 -4.634 17.843 1.00 0.00 C ATOM 497 CD GLN A 34 40.267 -4.503 19.159 1.00 0.00 C ATOM 498 OE1 GLN A 34 40.392 -3.497 19.858 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.486 -5.519 19.500 1.00 0.00 N ATOM 0 H GLN A 34 43.623 -4.580 15.540 1.00 0.00 H new ATOM 0 HA GLN A 34 41.480 -4.184 15.210 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.696 -2.614 17.791 1.00 0.00 H new ATOM 0 HB3 GLN A 34 40.183 -2.880 16.947 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.469 -5.325 17.195 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.990 -5.068 18.025 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.413 -6.333 18.890 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.959 -5.486 20.372 1.00 0.00 H new ATOM 508 N LYS A 35 42.758 -1.807 14.255 1.00 0.00 N ATOM 509 CA LYS A 35 42.789 -0.578 13.485 1.00 0.00 C ATOM 510 C LYS A 35 43.169 -0.886 12.051 1.00 0.00 C ATOM 511 O LYS A 35 43.960 -1.784 11.800 1.00 0.00 O ATOM 512 CB LYS A 35 43.793 0.400 14.092 1.00 0.00 C ATOM 513 CG LYS A 35 43.475 0.789 15.525 1.00 0.00 C ATOM 514 CD LYS A 35 44.486 1.786 16.064 1.00 0.00 C ATOM 515 CE LYS A 35 44.263 2.065 17.542 1.00 0.00 C ATOM 516 NZ LYS A 35 44.143 0.808 18.333 1.00 0.00 N ATOM 0 H LYS A 35 43.540 -2.436 14.072 1.00 0.00 H new ATOM 0 HA LYS A 35 41.800 -0.120 13.505 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.787 -0.045 14.058 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.826 1.301 13.479 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.475 1.220 15.574 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.469 -0.102 16.153 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.494 1.400 15.914 1.00 0.00 H new ATOM 0 HD3 LYS A 35 44.414 2.717 15.502 1.00 0.00 H new ATOM 0 HE2 LYS A 35 45.091 2.659 17.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 43.358 2.660 17.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.540 0.956 19.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.141 0.543 18.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 44.665 0.046 17.855 1.00 0.00 H new ATOM 530 N ALA A 36 42.619 -0.148 11.108 1.00 0.00 N ATOM 531 CA ALA A 36 42.949 -0.391 9.718 1.00 0.00 C ATOM 532 C ALA A 36 44.351 0.090 9.423 1.00 0.00 C ATOM 533 O ALA A 36 44.555 1.241 9.038 1.00 0.00 O ATOM 534 CB ALA A 36 41.966 0.297 8.808 1.00 0.00 C ATOM 0 H ALA A 36 41.956 0.609 11.272 1.00 0.00 H new ATOM 0 HA ALA A 36 42.895 -1.464 9.536 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.233 0.101 7.769 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.963 -0.082 9.003 1.00 0.00 H new ATOM 0 HB3 ALA A 36 41.990 1.371 8.992 1.00 0.00 H new ATOM 540 N GLU A 37 45.319 -0.787 9.618 1.00 0.00 N ATOM 541 CA GLU A 37 46.693 -0.422 9.382 1.00 0.00 C ATOM 542 C GLU A 37 46.910 -0.098 7.918 1.00 0.00 C ATOM 543 O GLU A 37 47.193 -0.989 7.117 1.00 0.00 O ATOM 544 CB GLU A 37 47.628 -1.550 9.787 1.00 0.00 C ATOM 545 CG GLU A 37 49.047 -1.102 10.099 1.00 0.00 C ATOM 546 CD GLU A 37 49.981 -2.268 10.357 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.528 -3.427 10.241 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.164 -2.023 10.674 1.00 0.00 O ATOM 0 H GLU A 37 45.176 -1.746 9.936 1.00 0.00 H new ATOM 0 HA GLU A 37 46.913 0.458 9.986 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.216 -2.051 10.663 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.660 -2.286 8.984 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.429 -0.512 9.266 1.00 0.00 H new ATOM 0 HG3 GLU A 37 49.035 -0.450 10.973 1.00 0.00 H new ATOM 555 N CYS A 38 46.757 1.161 7.562 1.00 0.00 N ATOM 556 CA CYS A 38 46.921 1.554 6.172 1.00 0.00 C ATOM 557 C CYS A 38 48.328 2.025 5.852 1.00 0.00 C ATOM 558 O CYS A 38 49.039 2.573 6.695 1.00 0.00 O ATOM 559 CB CYS A 38 45.922 2.636 5.777 1.00 0.00 C ATOM 560 SG CYS A 38 44.282 2.484 6.547 1.00 0.00 S ATOM 0 H CYS A 38 46.523 1.921 8.201 1.00 0.00 H new ATOM 0 HA CYS A 38 46.730 0.654 5.588 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.340 3.608 6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.801 2.620 4.694 1.00 0.00 H new ATOM 565 N LYS A 39 48.706 1.791 4.604 1.00 0.00 N ATOM 566 CA LYS A 39 50.010 2.161 4.092 1.00 0.00 C ATOM 567 C LYS A 39 49.900 2.431 2.596 1.00 0.00 C ATOM 568 O LYS A 39 49.174 1.730 1.891 1.00 0.00 O ATOM 569 CB LYS A 39 50.993 1.026 4.363 1.00 20.00 C ATOM 570 CG LYS A 39 51.088 0.669 5.837 1.00 20.00 C ATOM 571 CD LYS A 39 51.866 -0.615 6.051 1.00 20.00 C ATOM 572 CE LYS A 39 51.878 -1.017 7.517 1.00 20.00 C ATOM 573 NZ LYS A 39 53.143 -0.619 8.196 1.00 20.00 N ATOM 0 H LYS A 39 48.108 1.335 3.915 1.00 0.00 H new ATOM 0 HA LYS A 39 50.370 3.063 4.586 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.688 0.145 3.799 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.980 1.311 3.999 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.571 1.482 6.379 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.086 0.561 6.251 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.423 -1.414 5.456 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.889 -0.485 5.699 1.00 20.00 H new ATOM 0 HE2 LYS A 39 51.032 -0.555 8.026 1.00 20.00 H new ATOM 0 HE3 LYS A 39 51.747 -2.096 7.598 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 53.109 -0.912 9.193 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 53.949 -1.080 7.727 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 53.256 0.413 8.142 1.00 20.00 H new ATOM 587 N GLN A 40 50.601 3.445 2.111 1.00 0.00 N ATOM 588 CA GLN A 40 50.546 3.782 0.694 1.00 0.00 C ATOM 589 C GLN A 40 51.860 3.447 -0.002 1.00 0.00 C ATOM 590 O GLN A 40 52.918 3.414 0.625 1.00 0.00 O ATOM 591 CB GLN A 40 50.206 5.261 0.503 1.00 0.00 C ATOM 592 CG GLN A 40 49.958 5.643 -0.948 1.00 0.00 C ATOM 593 CD GLN A 40 49.711 7.129 -1.127 1.00 0.00 C ATOM 594 OE1 GLN A 40 49.469 7.852 -0.160 1.00 0.00 O ATOM 595 NE2 GLN A 40 49.778 7.597 -2.370 1.00 0.00 N ATOM 0 H GLN A 40 51.209 4.044 2.670 1.00 0.00 H new ATOM 0 HA GLN A 40 49.758 3.182 0.240 1.00 0.00 H new ATOM 0 HB2 GLN A 40 49.320 5.501 1.090 1.00 0.00 H new ATOM 0 HB3 GLN A 40 51.022 5.867 0.896 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.817 5.346 -1.550 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.099 5.088 -1.324 1.00 0.00 H new ATOM 0 HE21 GLN A 40 49.981 6.964 -3.143 1.00 0.00 H new ATOM 0 HE22 GLN A 40 49.626 8.589 -2.550 1.00 0.00 H new ATOM 604 N GLU A 41 51.777 3.194 -1.302 1.00 0.00 N ATOM 605 CA GLU A 41 52.931 2.856 -2.097 1.00 0.00 C ATOM 606 C GLU A 41 53.426 4.043 -2.891 1.00 0.00 C ATOM 607 O GLU A 41 52.652 4.813 -3.458 1.00 0.00 O ATOM 608 CB GLU A 41 52.612 1.720 -3.066 1.00 0.00 C ATOM 609 CG GLU A 41 53.738 1.452 -4.051 1.00 0.00 C ATOM 610 CD GLU A 41 54.928 0.764 -3.409 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.742 0.117 -2.357 1.00 0.00 O ATOM 612 OE2 GLU A 41 56.046 0.875 -3.956 1.00 0.00 O ATOM 0 H GLU A 41 50.903 3.220 -1.827 1.00 0.00 H new ATOM 0 HA GLU A 41 53.710 2.541 -1.402 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.408 0.812 -2.499 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.704 1.963 -3.617 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.362 0.833 -4.866 1.00 0.00 H new ATOM 0 HG3 GLU A 41 54.063 2.395 -4.490 1.00 0.00 H new ATOM 619 N LYS A 42 54.729 4.141 -2.950 1.00 0.00 N ATOM 620 CA LYS A 42 55.397 5.188 -3.703 1.00 0.00 C ATOM 621 C LYS A 42 56.262 4.569 -4.786 1.00 0.00 C ATOM 622 O LYS A 42 57.022 3.632 -4.539 1.00 0.00 O ATOM 623 CB LYS A 42 56.245 6.073 -2.799 1.00 0.00 C ATOM 624 CG LYS A 42 56.819 7.290 -3.508 1.00 0.00 C ATOM 625 CD LYS A 42 55.768 8.375 -3.685 1.00 0.00 C ATOM 626 CE LYS A 42 56.350 9.613 -4.343 1.00 0.00 C ATOM 627 NZ LYS A 42 56.911 9.313 -5.689 1.00 0.00 N ATOM 0 H LYS A 42 55.365 3.498 -2.478 1.00 0.00 H new ATOM 0 HA LYS A 42 54.632 5.816 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 42 55.639 6.405 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.064 5.482 -2.389 1.00 0.00 H new ATOM 0 HG2 LYS A 42 57.659 7.684 -2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 42 57.208 6.995 -4.483 1.00 0.00 H new ATOM 0 HD2 LYS A 42 54.947 7.992 -4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 42 55.351 8.640 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.575 10.374 -4.434 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.132 10.028 -3.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.608 10.045 -6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 57.950 9.299 -5.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.568 8.385 -6.009 1.00 0.00 H new ATOM 641 N CYS A 43 56.121 5.089 -5.985 1.00 0.00 N ATOM 642 CA CYS A 43 56.865 4.589 -7.133 1.00 0.00 C ATOM 643 C CYS A 43 57.782 5.664 -7.708 1.00 0.00 C ATOM 644 O CYS A 43 57.583 6.856 -7.469 1.00 0.00 O ATOM 645 CB CYS A 43 55.888 4.099 -8.200 1.00 0.00 C ATOM 646 SG CYS A 43 54.367 3.365 -7.516 1.00 0.00 S ATOM 0 H CYS A 43 55.494 5.865 -6.197 1.00 0.00 H new ATOM 0 HA CYS A 43 57.492 3.760 -6.805 1.00 0.00 H new ATOM 0 HB2 CYS A 43 55.619 4.935 -8.846 1.00 0.00 H new ATOM 0 HB3 CYS A 43 56.388 3.360 -8.826 1.00 0.00 H new ATOM 0 HG CYS A 43 53.596 2.979 -8.489 1.00 0.00 H new