USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 HIS : no HD1:sc= 0 X(o=-0.98,f=-0.99) USER MOD Set 1.2: A 22 THR OG1 : rot 90:sc= -0.977! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.94 X(o=-2.9,f=-3) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.551 USER MOD Single : A 33 ASN : amide:sc= -0.358 X(o=-0.36,f=-0.2) USER MOD Single : A 34 GLN : amide:sc= 0 K(o=0,f=-0.93) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0861) USER MOD Single : A 40 GLN : amide:sc= -0.0657 X(o=-0.066,f=-0.55) 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 39.815 3.295 11.787 1.00 0.00 N ATOM 114 CA ALA A 7 39.167 2.251 10.999 1.00 0.00 C ATOM 115 C ALA A 7 39.337 0.888 11.645 1.00 0.00 C ATOM 116 O ALA A 7 40.301 0.183 11.374 1.00 0.00 O ATOM 117 CB ALA A 7 39.732 2.206 9.601 1.00 0.00 C ATOM 0 HA ALA A 7 38.105 2.494 10.955 1.00 0.00 H new ATOM 0 HB1 ALA A 7 39.234 1.421 9.032 1.00 0.00 H new ATOM 0 HB2 ALA A 7 39.570 3.167 9.112 1.00 0.00 H new ATOM 0 HB3 ALA A 7 40.801 1.998 9.647 1.00 0.00 H new ATOM 123 N SER A 8 38.395 0.509 12.483 1.00 0.00 N ATOM 124 CA SER A 8 38.471 -0.792 13.134 1.00 0.00 C ATOM 125 C SER A 8 38.100 -1.894 12.149 1.00 0.00 C ATOM 126 O SER A 8 37.467 -1.641 11.121 1.00 0.00 O ATOM 127 CB SER A 8 37.572 -0.857 14.369 1.00 0.00 C ATOM 128 OG SER A 8 36.202 -0.847 14.004 1.00 0.00 O ATOM 0 H SER A 8 37.579 1.069 12.730 1.00 0.00 H new ATOM 0 HA SER A 8 39.499 -0.940 13.466 1.00 0.00 H new ATOM 0 HB2 SER A 8 37.794 -1.761 14.937 1.00 0.00 H new ATOM 0 HB3 SER A 8 37.784 -0.010 15.022 1.00 0.00 H new ATOM 0 HG SER A 8 35.648 -0.891 14.811 1.00 0.00 H new ATOM 134 N CYS A 9 38.512 -3.116 12.459 1.00 0.00 N ATOM 135 CA CYS A 9 38.241 -4.257 11.593 1.00 0.00 C ATOM 136 C CYS A 9 37.310 -5.255 12.259 1.00 0.00 C ATOM 137 O CYS A 9 36.702 -4.979 13.293 1.00 0.00 O ATOM 138 CB CYS A 9 39.547 -4.970 11.249 1.00 0.00 C ATOM 139 SG CYS A 9 40.032 -6.239 12.463 1.00 0.00 S ATOM 0 H CYS A 9 39.036 -3.343 13.304 1.00 0.00 H new ATOM 0 HA CYS A 9 37.763 -3.876 10.691 1.00 0.00 H new ATOM 0 HB2 CYS A 9 39.448 -5.437 10.269 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.344 -4.231 11.171 1.00 0.00 H new ATOM 144 N GLU A 10 37.252 -6.435 11.663 1.00 0.00 N ATOM 145 CA GLU A 10 36.451 -7.523 12.187 1.00 0.00 C ATOM 146 C GLU A 10 37.372 -8.638 12.676 1.00 0.00 C ATOM 147 O GLU A 10 37.018 -9.404 13.571 1.00 0.00 O ATOM 148 CB GLU A 10 35.494 -8.060 11.117 1.00 0.00 C ATOM 149 CG GLU A 10 34.533 -7.014 10.576 1.00 0.00 C ATOM 150 CD GLU A 10 33.543 -7.586 9.583 1.00 0.00 C ATOM 151 OE1 GLU A 10 33.685 -8.774 9.220 1.00 0.00 O ATOM 152 OE2 GLU A 10 32.625 -6.846 9.171 1.00 0.00 O ATOM 0 H GLU A 10 37.757 -6.662 10.807 1.00 0.00 H new ATOM 0 HA GLU A 10 35.853 -7.152 13.019 1.00 0.00 H new ATOM 0 HB2 GLU A 10 36.078 -8.466 10.291 1.00 0.00 H new ATOM 0 HB3 GLU A 10 34.920 -8.885 11.537 1.00 0.00 H new ATOM 0 HG2 GLU A 10 33.989 -6.563 11.406 1.00 0.00 H new ATOM 0 HG3 GLU A 10 35.102 -6.217 10.097 1.00 0.00 H new ATOM 159 N ASN A 11 38.565 -8.715 12.078 1.00 0.00 N ATOM 160 CA ASN A 11 39.551 -9.734 12.441 1.00 0.00 C ATOM 161 C ASN A 11 40.776 -9.116 13.130 1.00 0.00 C ATOM 162 O ASN A 11 40.642 -8.341 14.079 1.00 0.00 O ATOM 163 CB ASN A 11 39.981 -10.506 11.188 1.00 0.00 C ATOM 164 CG ASN A 11 40.585 -11.859 11.514 1.00 0.00 C ATOM 165 OD1 ASN A 11 40.873 -12.164 12.673 1.00 0.00 O ATOM 166 ND2 ASN A 11 40.782 -12.679 10.491 1.00 0.00 N ATOM 0 H ASN A 11 38.870 -8.082 11.339 1.00 0.00 H new ATOM 0 HA ASN A 11 39.086 -10.419 13.150 1.00 0.00 H new ATOM 0 HB2 ASN A 11 39.118 -10.645 10.538 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.707 -9.913 10.632 1.00 0.00 H new ATOM 0 HD21 ASN A 11 41.186 -13.602 10.648 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.529 -12.387 9.547 1.00 0.00 H new ATOM 173 N GLU A 12 41.976 -9.473 12.658 1.00 0.00 N ATOM 174 CA GLU A 12 43.217 -8.971 13.224 1.00 0.00 C ATOM 175 C GLU A 12 44.365 -9.170 12.243 1.00 0.00 C ATOM 176 O GLU A 12 44.700 -10.296 11.880 1.00 0.00 O ATOM 177 CB GLU A 12 43.511 -9.686 14.545 1.00 0.00 C ATOM 178 CG GLU A 12 44.799 -9.238 15.211 1.00 0.00 C ATOM 179 CD GLU A 12 45.076 -9.980 16.505 1.00 0.00 C ATOM 180 OE1 GLU A 12 44.238 -10.815 16.903 1.00 0.00 O ATOM 181 OE2 GLU A 12 46.129 -9.716 17.125 1.00 0.00 O ATOM 0 H GLU A 12 42.106 -10.115 11.876 1.00 0.00 H new ATOM 0 HA GLU A 12 43.113 -7.903 13.417 1.00 0.00 H new ATOM 0 HB2 GLU A 12 42.681 -9.518 15.231 1.00 0.00 H new ATOM 0 HB3 GLU A 12 43.561 -10.759 14.363 1.00 0.00 H new ATOM 0 HG2 GLU A 12 45.631 -9.391 14.524 1.00 0.00 H new ATOM 0 HG3 GLU A 12 44.746 -8.168 15.414 1.00 0.00 H new ATOM 188 N GLY A 13 44.962 -8.061 11.822 1.00 0.00 N ATOM 189 CA GLY A 13 46.074 -8.108 10.896 1.00 0.00 C ATOM 190 C GLY A 13 45.745 -8.766 9.565 1.00 0.00 C ATOM 191 O GLY A 13 46.566 -9.505 9.020 1.00 0.00 O ATOM 0 H GLY A 13 44.691 -7.121 12.110 1.00 0.00 H new ATOM 0 HA2 GLY A 13 46.422 -7.092 10.711 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.899 -8.647 11.362 1.00 0.00 H new ATOM 195 N GLU A 14 44.554 -8.507 9.035 1.00 0.00 N ATOM 196 CA GLU A 14 44.149 -9.090 7.759 1.00 0.00 C ATOM 197 C GLU A 14 44.282 -8.108 6.630 1.00 0.00 C ATOM 198 O GLU A 14 45.205 -8.184 5.823 1.00 0.00 O ATOM 199 CB GLU A 14 42.708 -9.586 7.864 1.00 0.00 C ATOM 200 CG GLU A 14 42.471 -10.494 9.053 1.00 0.00 C ATOM 201 CD GLU A 14 43.189 -11.823 8.935 1.00 0.00 C ATOM 202 OE1 GLU A 14 43.494 -12.233 7.794 1.00 0.00 O ATOM 203 OE2 GLU A 14 43.439 -12.460 9.981 1.00 0.00 O ATOM 0 H GLU A 14 43.855 -7.901 9.465 1.00 0.00 H new ATOM 0 HA GLU A 14 44.812 -9.927 7.540 1.00 0.00 H new ATOM 0 HB2 GLU A 14 42.040 -8.728 7.933 1.00 0.00 H new ATOM 0 HB3 GLU A 14 42.448 -10.120 6.950 1.00 0.00 H new ATOM 0 HG2 GLU A 14 42.801 -9.988 9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 14 41.401 -10.673 9.159 1.00 0.00 H new ATOM 210 N VAL A 15 43.351 -7.205 6.593 1.00 0.00 N ATOM 211 CA VAL A 15 43.312 -6.177 5.569 1.00 0.00 C ATOM 212 C VAL A 15 41.897 -5.648 5.389 1.00 0.00 C ATOM 213 O VAL A 15 41.023 -6.334 4.860 1.00 0.00 O ATOM 214 CB VAL A 15 43.835 -6.715 4.245 1.00 0.00 C ATOM 215 CG1 VAL A 15 43.237 -8.069 3.991 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.536 -5.743 3.111 1.00 0.00 C ATOM 0 H VAL A 15 42.589 -7.150 7.269 1.00 0.00 H new ATOM 0 HA VAL A 15 43.954 -5.358 5.893 1.00 0.00 H new ATOM 0 HB VAL A 15 44.919 -6.819 4.295 1.00 0.00 H new ATOM 0 HG11 VAL A 15 43.609 -8.459 3.043 1.00 0.00 H new ATOM 0 HG12 VAL A 15 43.517 -8.747 4.797 1.00 0.00 H new ATOM 0 HG13 VAL A 15 42.151 -7.985 3.948 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.919 -6.148 2.174 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.459 -5.598 3.030 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.016 -4.786 3.316 1.00 0.00 H new ATOM 226 N LEU A 16 41.680 -4.433 5.858 1.00 0.00 N ATOM 227 CA LEU A 16 40.370 -3.811 5.787 1.00 0.00 C ATOM 228 C LEU A 16 40.353 -2.648 4.804 1.00 0.00 C ATOM 229 O LEU A 16 41.124 -1.696 4.921 1.00 0.00 O ATOM 230 CB LEU A 16 39.948 -3.343 7.182 1.00 0.00 C ATOM 231 CG LEU A 16 40.688 -4.041 8.325 1.00 0.00 C ATOM 232 CD1 LEU A 16 40.825 -5.525 8.037 1.00 0.00 C ATOM 233 CD2 LEU A 16 42.050 -3.401 8.539 1.00 0.00 C ATOM 0 H LEU A 16 42.398 -3.855 6.294 1.00 0.00 H new ATOM 0 HA LEU A 16 39.658 -4.552 5.423 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.114 -2.268 7.259 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.877 -3.510 7.301 1.00 0.00 H new ATOM 0 HG LEU A 16 40.109 -3.925 9.241 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.353 -6.008 8.859 1.00 0.00 H new ATOM 0 HD12 LEU A 16 39.835 -5.968 7.932 1.00 0.00 H new ATOM 0 HD13 LEU A 16 41.385 -5.666 7.113 1.00 0.00 H new ATOM 0 HD21 LEU A 16 42.566 -3.907 9.355 1.00 0.00 H new ATOM 0 HD22 LEU A 16 42.640 -3.488 7.627 1.00 0.00 H new ATOM 0 HD23 LEU A 16 41.922 -2.348 8.789 1.00 0.00 H new ATOM 245 N HIS A 17 39.454 -2.745 3.837 1.00 0.00 N ATOM 246 CA HIS A 17 39.300 -1.714 2.809 1.00 0.00 C ATOM 247 C HIS A 17 38.426 -0.563 3.307 1.00 0.00 C ATOM 248 O HIS A 17 37.338 -0.777 3.839 1.00 0.00 O ATOM 249 CB HIS A 17 38.692 -2.316 1.538 1.00 0.00 C ATOM 250 CG HIS A 17 39.666 -3.112 0.730 1.00 0.00 C ATOM 251 ND1 HIS A 17 40.341 -2.599 -0.356 1.00 0.00 N ATOM 252 CD2 HIS A 17 40.092 -4.390 0.866 1.00 0.00 C ATOM 253 CE1 HIS A 17 41.143 -3.523 -0.852 1.00 0.00 C ATOM 254 NE2 HIS A 17 41.008 -4.618 -0.128 1.00 0.00 N ATOM 0 H HIS A 17 38.813 -3.532 3.738 1.00 0.00 H new ATOM 0 HA HIS A 17 40.290 -1.319 2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 17 37.853 -2.955 1.814 1.00 0.00 H new ATOM 0 HB3 HIS A 17 38.291 -1.512 0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 17 39.771 -5.097 1.617 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.797 -3.403 -1.703 1.00 0.00 H new ATOM 0 HE2 HIS A 17 41.506 -5.495 -0.283 1.00 0.00 H new ATOM 262 N ILE A 18 38.913 0.665 3.123 1.00 0.00 N ATOM 263 CA ILE A 18 38.190 1.862 3.545 1.00 0.00 C ATOM 264 C ILE A 18 38.022 2.827 2.378 1.00 0.00 C ATOM 265 O ILE A 18 38.905 2.936 1.527 1.00 0.00 O ATOM 266 CB ILE A 18 38.940 2.586 4.685 1.00 0.00 C ATOM 267 CG1 ILE A 18 38.906 1.751 5.965 1.00 0.00 C ATOM 268 CG2 ILE A 18 38.351 3.965 4.943 1.00 0.00 C ATOM 269 CD1 ILE A 18 40.089 0.827 6.114 1.00 0.00 C ATOM 0 H ILE A 18 39.812 0.856 2.681 1.00 0.00 H new ATOM 0 HA ILE A 18 37.210 1.544 3.902 1.00 0.00 H new ATOM 0 HB ILE A 18 39.977 2.712 4.373 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.868 2.420 6.825 1.00 0.00 H new ATOM 0 HG13 ILE A 18 37.990 1.160 5.980 1.00 0.00 H new ATOM 0 HG21 ILE A 18 38.900 4.450 5.750 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.428 4.569 4.039 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.303 3.866 5.225 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.998 0.266 7.044 1.00 0.00 H new ATOM 0 HD12 ILE A 18 40.117 0.133 5.274 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.008 1.413 6.132 1.00 0.00 H new ATOM 281 N PRO A 19 36.894 3.558 2.321 1.00 0.00 N ATOM 282 CA PRO A 19 36.647 4.526 1.254 1.00 0.00 C ATOM 283 C PRO A 19 37.616 5.696 1.338 1.00 0.00 C ATOM 284 O PRO A 19 37.860 6.238 2.417 1.00 0.00 O ATOM 285 CB PRO A 19 35.212 4.990 1.505 1.00 0.00 C ATOM 286 CG PRO A 19 35.002 4.759 2.956 1.00 0.00 C ATOM 287 CD PRO A 19 35.784 3.518 3.291 1.00 0.00 C ATOM 0 HA PRO A 19 36.786 4.097 0.262 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.082 6.041 1.246 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.500 4.424 0.905 1.00 0.00 H new ATOM 0 HG2 PRO A 19 35.349 5.610 3.542 1.00 0.00 H new ATOM 0 HG3 PRO A 19 33.944 4.627 3.182 1.00 0.00 H new ATOM 0 HD2 PRO A 19 36.145 3.533 4.319 1.00 0.00 H new ATOM 0 HD3 PRO A 19 35.181 2.617 3.178 1.00 0.00 H new ATOM 295 N ASN A 20 38.175 6.068 0.198 1.00 0.00 N ATOM 296 CA ASN A 20 39.138 7.167 0.121 1.00 0.00 C ATOM 297 C ASN A 20 40.540 6.720 0.536 1.00 0.00 C ATOM 298 O ASN A 20 41.534 7.264 0.059 1.00 0.00 O ATOM 299 CB ASN A 20 38.694 8.341 0.991 1.00 0.00 C ATOM 300 CG ASN A 20 39.522 9.590 0.742 1.00 0.00 C ATOM 301 OD1 ASN A 20 40.460 9.885 1.485 1.00 0.00 O ATOM 302 ND2 ASN A 20 39.173 10.329 -0.305 1.00 0.00 N ATOM 0 H ASN A 20 37.979 5.623 -0.698 1.00 0.00 H new ATOM 0 HA ASN A 20 39.175 7.487 -0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 20 37.644 8.559 0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 20 38.770 8.061 2.042 1.00 0.00 H new ATOM 0 HD21 ASN A 20 39.689 11.181 -0.522 1.00 0.00 H new ATOM 0 HD22 ASN A 20 38.389 10.044 -0.892 1.00 0.00 H new ATOM 309 N ILE A 21 40.620 5.732 1.422 1.00 0.00 N ATOM 310 CA ILE A 21 41.901 5.226 1.889 1.00 0.00 C ATOM 311 C ILE A 21 42.399 4.104 0.990 1.00 0.00 C ATOM 312 O ILE A 21 43.325 4.294 0.203 1.00 0.00 O ATOM 313 CB ILE A 21 41.808 4.710 3.335 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.498 5.868 4.282 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.100 4.013 3.732 1.00 0.00 C ATOM 316 CD1 ILE A 21 41.303 5.442 5.718 1.00 0.00 C ATOM 0 H ILE A 21 39.809 5.267 1.830 1.00 0.00 H new ATOM 0 HA ILE A 21 42.605 6.057 1.857 1.00 0.00 H new ATOM 0 HB ILE A 21 40.999 3.983 3.403 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.311 6.592 4.234 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.597 6.376 3.938 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.019 3.653 4.758 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.278 3.170 3.065 1.00 0.00 H new ATOM 0 HG23 ILE A 21 43.930 4.716 3.658 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.087 6.317 6.331 1.00 0.00 H new ATOM 0 HD12 ILE A 21 40.471 4.741 5.780 1.00 0.00 H new ATOM 0 HD13 ILE A 21 42.211 4.960 6.081 1.00 0.00 H new ATOM 328 N THR A 22 41.772 2.941 1.100 1.00 0.00 N ATOM 329 CA THR A 22 42.150 1.800 0.276 1.00 0.00 C ATOM 330 C THR A 22 41.583 1.939 -1.130 1.00 0.00 C ATOM 331 O THR A 22 41.801 1.079 -1.986 1.00 0.00 O ATOM 332 CB THR A 22 41.683 0.493 0.917 1.00 0.00 C ATOM 333 OG1 THR A 22 40.271 0.470 1.046 1.00 0.00 O ATOM 334 CG2 THR A 22 42.272 0.259 2.292 1.00 0.00 C ATOM 0 H THR A 22 41.004 2.763 1.747 1.00 0.00 H new ATOM 0 HA THR A 22 43.237 1.778 0.205 1.00 0.00 H new ATOM 0 HB THR A 22 42.030 -0.295 0.249 1.00 0.00 H new ATOM 0 HG1 THR A 22 39.875 0.081 0.238 1.00 0.00 H new ATOM 0 HG21 THR A 22 41.901 -0.685 2.691 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.359 0.220 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 22 41.981 1.073 2.956 1.00 0.00 H new ATOM 342 N ASP A 23 40.871 3.034 -1.369 1.00 0.00 N ATOM 343 CA ASP A 23 40.294 3.289 -2.676 1.00 0.00 C ATOM 344 C ASP A 23 41.348 3.050 -3.749 1.00 0.00 C ATOM 345 O ASP A 23 41.033 2.687 -4.885 1.00 0.00 O ATOM 346 CB ASP A 23 39.783 4.732 -2.751 1.00 0.00 C ATOM 347 CG ASP A 23 38.801 4.951 -3.884 1.00 0.00 C ATOM 348 OD1 ASP A 23 38.128 3.978 -4.286 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.700 6.101 -4.364 1.00 0.00 O ATOM 0 H ASP A 23 40.682 3.756 -0.674 1.00 0.00 H new ATOM 0 HA ASP A 23 39.455 2.613 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.305 4.992 -1.807 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.630 5.406 -2.876 1.00 0.00 H new ATOM 354 N ASN A 24 42.604 3.257 -3.370 1.00 0.00 N ATOM 355 CA ASN A 24 43.727 3.070 -4.278 1.00 0.00 C ATOM 356 C ASN A 24 44.466 1.770 -3.976 1.00 0.00 C ATOM 357 O ASN A 24 44.860 1.523 -2.835 1.00 0.00 O ATOM 358 CB ASN A 24 44.691 4.257 -4.169 1.00 0.00 C ATOM 359 CG ASN A 24 45.321 4.628 -5.498 1.00 0.00 C ATOM 360 OD1 ASN A 24 46.368 4.101 -5.869 1.00 0.00 O ATOM 361 ND2 ASN A 24 44.686 5.545 -6.220 1.00 0.00 N ATOM 0 H ASN A 24 42.870 3.557 -2.432 1.00 0.00 H new ATOM 0 HA ASN A 24 43.337 3.012 -5.294 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.155 5.119 -3.773 1.00 0.00 H new ATOM 0 HB3 ASN A 24 45.478 4.016 -3.454 1.00 0.00 H new ATOM 0 HD21 ASN A 24 45.065 5.837 -7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 24 43.819 5.956 -5.874 1.00 0.00 H new ATOM 368 N PRO A 25 44.682 0.922 -4.998 1.00 0.00 N ATOM 369 CA PRO A 25 45.394 -0.345 -4.832 1.00 0.00 C ATOM 370 C PRO A 25 46.681 -0.138 -4.064 1.00 0.00 C ATOM 371 O PRO A 25 47.133 -1.012 -3.321 1.00 0.00 O ATOM 372 CB PRO A 25 45.707 -0.782 -6.273 1.00 0.00 C ATOM 373 CG PRO A 25 45.336 0.382 -7.138 1.00 0.00 C ATOM 374 CD PRO A 25 44.274 1.129 -6.389 1.00 0.00 C ATOM 0 HA PRO A 25 44.813 -1.081 -4.276 1.00 0.00 H new ATOM 0 HB2 PRO A 25 46.762 -1.033 -6.386 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.137 -1.670 -6.546 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.200 1.018 -7.328 1.00 0.00 H new ATOM 0 HG3 PRO A 25 44.967 0.046 -8.107 1.00 0.00 H new ATOM 0 HD2 PRO A 25 44.253 2.186 -6.655 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.279 0.731 -6.586 1.00 0.00 H new ATOM 382 N CYS A 26 47.252 1.041 -4.244 1.00 0.00 N ATOM 383 CA CYS A 26 48.483 1.420 -3.574 1.00 0.00 C ATOM 384 C CYS A 26 48.265 1.541 -2.077 1.00 0.00 C ATOM 385 O CYS A 26 49.207 1.445 -1.291 1.00 0.00 O ATOM 386 CB CYS A 26 48.997 2.739 -4.143 1.00 0.00 C ATOM 387 SG CYS A 26 49.453 2.625 -5.897 1.00 0.00 S ATOM 0 H CYS A 26 46.875 1.762 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 26 49.228 0.643 -3.747 1.00 0.00 H new ATOM 0 HB2 CYS A 26 48.230 3.504 -4.022 1.00 0.00 H new ATOM 0 HB3 CYS A 26 49.864 3.063 -3.568 1.00 0.00 H new ATOM 0 HG CYS A 26 49.878 3.782 -6.311 1.00 0.00 H new ATOM 392 N ILE A 27 47.018 1.768 -1.685 1.00 0.00 N ATOM 393 CA ILE A 27 46.693 1.913 -0.281 1.00 0.00 C ATOM 394 C ILE A 27 45.810 0.771 0.223 1.00 0.00 C ATOM 395 O ILE A 27 44.753 0.485 -0.337 1.00 0.00 O ATOM 396 CB ILE A 27 45.976 3.245 0.001 1.00 0.00 C ATOM 397 CG1 ILE A 27 46.740 4.418 -0.617 1.00 0.00 C ATOM 398 CG2 ILE A 27 45.825 3.436 1.500 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.137 5.765 -0.278 1.00 0.00 C ATOM 0 H ILE A 27 46.223 1.854 -2.318 1.00 0.00 H new ATOM 0 HA ILE A 27 47.645 1.891 0.250 1.00 0.00 H new ATOM 0 HB ILE A 27 44.987 3.214 -0.456 1.00 0.00 H new ATOM 0 HG12 ILE A 27 47.774 4.392 -0.272 1.00 0.00 H new ATOM 0 HG13 ILE A 27 46.762 4.299 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.317 4.380 1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.239 2.615 1.914 1.00 0.00 H new ATOM 0 HG23 ILE A 27 46.810 3.450 1.966 1.00 0.00 H new ATOM 0 HD11 ILE A 27 46.725 6.555 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.112 5.808 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.140 5.903 0.803 1.00 0.00 H new ATOM 411 N SER A 28 46.251 0.148 1.310 1.00 0.00 N ATOM 412 CA SER A 28 45.520 -0.949 1.947 1.00 0.00 C ATOM 413 C SER A 28 45.653 -0.800 3.453 1.00 0.00 C ATOM 414 O SER A 28 46.628 -0.217 3.906 1.00 0.00 O ATOM 415 CB SER A 28 46.081 -2.301 1.507 1.00 0.00 C ATOM 416 OG SER A 28 45.517 -3.358 2.266 1.00 0.00 O ATOM 0 H SER A 28 47.126 0.387 1.777 1.00 0.00 H new ATOM 0 HA SER A 28 44.471 -0.908 1.652 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.873 -2.458 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 28 47.165 -2.304 1.623 1.00 0.00 H new ATOM 0 HG SER A 28 45.890 -4.213 1.965 1.00 0.00 H new ATOM 422 N CYS A 29 44.701 -1.328 4.233 1.00 0.00 N ATOM 423 CA CYS A 29 44.770 -1.231 5.674 1.00 0.00 C ATOM 424 C CYS A 29 44.709 -2.615 6.255 1.00 0.00 C ATOM 425 O CYS A 29 43.833 -3.386 5.892 1.00 0.00 O ATOM 426 CB CYS A 29 43.587 -0.433 6.226 1.00 0.00 C ATOM 427 SG CYS A 29 43.328 1.187 5.448 1.00 0.00 S ATOM 0 H CYS A 29 43.882 -1.823 3.880 1.00 0.00 H new ATOM 0 HA CYS A 29 45.699 -0.728 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 29 42.680 -1.026 6.107 1.00 0.00 H new ATOM 0 HB3 CYS A 29 43.734 -0.287 7.296 1.00 0.00 H new ATOM 432 N VAL A 30 45.583 -2.928 7.189 1.00 0.00 N ATOM 433 CA VAL A 30 45.502 -4.223 7.806 1.00 0.00 C ATOM 434 C VAL A 30 45.157 -4.056 9.233 1.00 0.00 C ATOM 435 O VAL A 30 45.634 -3.158 9.919 1.00 0.00 O ATOM 436 CB VAL A 30 46.742 -5.092 7.678 1.00 0.00 C ATOM 437 CG1 VAL A 30 47.840 -4.656 8.649 1.00 0.00 C ATOM 438 CG2 VAL A 30 46.352 -6.548 7.887 1.00 0.00 C ATOM 0 H VAL A 30 46.332 -2.322 7.525 1.00 0.00 H new ATOM 0 HA VAL A 30 44.727 -4.759 7.258 1.00 0.00 H new ATOM 0 HB VAL A 30 47.156 -4.975 6.677 1.00 0.00 H new ATOM 0 HG11 VAL A 30 48.710 -5.301 8.528 1.00 0.00 H new ATOM 0 HG12 VAL A 30 48.121 -3.624 8.440 1.00 0.00 H new ATOM 0 HG13 VAL A 30 47.472 -4.732 9.672 1.00 0.00 H new ATOM 0 HG21 VAL A 30 47.237 -7.178 7.797 1.00 0.00 H new ATOM 0 HG22 VAL A 30 45.920 -6.670 8.880 1.00 0.00 H new ATOM 0 HG23 VAL A 30 45.620 -6.840 7.134 1.00 0.00 H new ATOM 448 N CYS A 31 44.261 -4.882 9.639 1.00 0.00 N ATOM 449 CA CYS A 31 43.739 -4.798 10.965 1.00 0.00 C ATOM 450 C CYS A 31 44.821 -4.789 12.057 1.00 0.00 C ATOM 451 O CYS A 31 45.116 -5.816 12.659 1.00 0.00 O ATOM 452 CB CYS A 31 42.744 -5.918 11.224 1.00 0.00 C ATOM 453 SG CYS A 31 41.963 -5.809 12.860 1.00 0.00 S ATOM 0 H CYS A 31 43.868 -5.632 9.070 1.00 0.00 H new ATOM 0 HA CYS A 31 43.233 -3.835 11.024 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.971 -5.894 10.456 1.00 0.00 H new ATOM 0 HB3 CYS A 31 43.254 -6.877 11.134 1.00 0.00 H new ATOM 458 N LEU A 32 45.375 -3.613 12.339 1.00 0.00 N ATOM 459 CA LEU A 32 46.378 -3.478 13.392 1.00 0.00 C ATOM 460 C LEU A 32 45.734 -3.013 14.684 1.00 0.00 C ATOM 461 O LEU A 32 45.073 -1.976 14.715 1.00 0.00 O ATOM 462 CB LEU A 32 47.450 -2.469 13.002 1.00 0.00 C ATOM 463 CG LEU A 32 48.403 -2.084 14.127 1.00 0.00 C ATOM 464 CD1 LEU A 32 49.392 -3.209 14.399 1.00 0.00 C ATOM 465 CD2 LEU A 32 49.135 -0.792 13.785 1.00 0.00 C ATOM 0 H LEU A 32 45.148 -2.744 11.856 1.00 0.00 H new ATOM 0 HA LEU A 32 46.834 -4.458 13.532 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.032 -2.878 12.176 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.963 -1.567 12.632 1.00 0.00 H new ATOM 0 HG LEU A 32 47.820 -1.918 15.033 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.064 -2.916 15.205 1.00 0.00 H new ATOM 0 HD12 LEU A 32 48.849 -4.109 14.689 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.972 -3.409 13.498 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.812 -0.531 14.599 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.707 -0.930 12.867 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.411 0.010 13.644 1.00 0.00 H new ATOM 477 N ASN A 33 45.937 -3.766 15.754 1.00 0.00 N ATOM 478 CA ASN A 33 45.375 -3.390 17.036 1.00 0.00 C ATOM 479 C ASN A 33 43.920 -2.967 16.862 1.00 0.00 C ATOM 480 O ASN A 33 43.486 -1.959 17.420 1.00 0.00 O ATOM 481 CB ASN A 33 46.186 -2.248 17.646 1.00 0.00 C ATOM 482 CG ASN A 33 47.650 -2.600 17.822 1.00 0.00 C ATOM 483 OD1 ASN A 33 48.535 -1.804 17.506 1.00 0.00 O ATOM 484 ND2 ASN A 33 47.915 -3.799 18.333 1.00 0.00 N ATOM 0 H ASN A 33 46.480 -4.630 15.759 1.00 0.00 H new ATOM 0 HA ASN A 33 45.415 -4.248 17.708 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.102 -1.367 17.009 1.00 0.00 H new ATOM 0 HB3 ASN A 33 45.761 -1.983 18.614 1.00 0.00 H new ATOM 0 HD21 ASN A 33 48.882 -4.090 18.477 1.00 0.00 H new ATOM 0 HD22 ASN A 33 47.151 -4.428 18.581 1.00 0.00 H new ATOM 491 N GLN A 34 43.174 -3.731 16.071 1.00 0.00 N ATOM 492 CA GLN A 34 41.776 -3.421 15.814 1.00 0.00 C ATOM 493 C GLN A 34 41.643 -2.085 15.119 1.00 0.00 C ATOM 494 O GLN A 34 40.685 -1.341 15.331 1.00 0.00 O ATOM 495 CB GLN A 34 40.997 -3.390 17.108 1.00 0.00 C ATOM 496 CG GLN A 34 40.902 -4.742 17.787 1.00 0.00 C ATOM 497 CD GLN A 34 40.223 -4.681 19.141 1.00 0.00 C ATOM 498 OE1 GLN A 34 40.139 -3.621 19.760 1.00 0.00 O ATOM 499 NE2 GLN A 34 39.732 -5.825 19.608 1.00 0.00 N ATOM 0 H GLN A 34 43.515 -4.568 15.598 1.00 0.00 H new ATOM 0 HA GLN A 34 41.373 -4.200 15.167 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.468 -2.682 17.790 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.991 -3.020 16.909 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.353 -5.428 17.142 1.00 0.00 H new ATOM 0 HG3 GLN A 34 41.905 -5.152 17.908 1.00 0.00 H new ATOM 0 HE21 GLN A 34 39.824 -6.681 19.061 1.00 0.00 H new ATOM 0 HE22 GLN A 34 39.263 -5.847 20.514 1.00 0.00 H new ATOM 508 N LYS A 35 42.610 -1.807 14.282 1.00 0.00 N ATOM 509 CA LYS A 35 42.639 -0.576 13.515 1.00 0.00 C ATOM 510 C LYS A 35 43.115 -0.883 12.110 1.00 0.00 C ATOM 511 O LYS A 35 43.927 -1.775 11.912 1.00 0.00 O ATOM 512 CB LYS A 35 43.557 0.452 14.178 1.00 0.00 C ATOM 513 CG LYS A 35 43.104 0.863 15.567 1.00 0.00 C ATOM 514 CD LYS A 35 43.999 1.948 16.138 1.00 0.00 C ATOM 515 CE LYS A 35 43.639 2.278 17.574 1.00 0.00 C ATOM 516 NZ LYS A 35 44.728 1.897 18.514 1.00 0.00 N ATOM 0 H LYS A 35 43.403 -2.425 14.109 1.00 0.00 H new ATOM 0 HA LYS A 35 41.636 -0.151 13.476 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.564 0.041 14.240 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.613 1.338 13.546 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.075 1.221 15.526 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.113 -0.004 16.227 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.039 1.624 16.089 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.916 2.847 15.527 1.00 0.00 H new ATOM 0 HE2 LYS A 35 43.438 3.346 17.663 1.00 0.00 H new ATOM 0 HE3 LYS A 35 42.722 1.757 17.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.447 2.137 19.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 44.903 0.874 18.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 45.596 2.413 18.267 1.00 0.00 H new ATOM 530 N ALA A 36 42.608 -0.168 11.131 1.00 0.00 N ATOM 531 CA ALA A 36 43.008 -0.417 9.762 1.00 0.00 C ATOM 532 C ALA A 36 44.404 0.098 9.513 1.00 0.00 C ATOM 533 O ALA A 36 44.590 1.267 9.173 1.00 0.00 O ATOM 534 CB ALA A 36 42.036 0.222 8.800 1.00 0.00 C ATOM 0 H ALA A 36 41.927 0.581 11.253 1.00 0.00 H new ATOM 0 HA ALA A 36 43.002 -1.494 9.597 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.354 0.024 7.776 1.00 0.00 H new ATOM 0 HB2 ALA A 36 41.041 -0.194 8.958 1.00 0.00 H new ATOM 0 HB3 ALA A 36 42.010 1.298 8.970 1.00 0.00 H new ATOM 540 N GLU A 37 45.395 -0.764 9.690 1.00 0.00 N ATOM 541 CA GLU A 37 46.761 -0.346 9.480 1.00 0.00 C ATOM 542 C GLU A 37 47.023 -0.155 7.999 1.00 0.00 C ATOM 543 O GLU A 37 47.301 -1.114 7.279 1.00 0.00 O ATOM 544 CB GLU A 37 47.748 -1.358 10.041 1.00 0.00 C ATOM 545 CG GLU A 37 49.078 -0.742 10.453 1.00 0.00 C ATOM 546 CD GLU A 37 50.133 -1.778 10.782 1.00 0.00 C ATOM 547 OE1 GLU A 37 49.830 -2.985 10.692 1.00 0.00 O ATOM 548 OE2 GLU A 37 51.265 -1.379 11.126 1.00 0.00 O ATOM 0 H GLU A 37 45.277 -1.737 9.973 1.00 0.00 H new ATOM 0 HA GLU A 37 46.902 0.598 10.007 1.00 0.00 H new ATOM 0 HB2 GLU A 37 47.301 -1.850 10.905 1.00 0.00 H new ATOM 0 HB3 GLU A 37 47.930 -2.130 9.293 1.00 0.00 H new ATOM 0 HG2 GLU A 37 49.442 -0.104 9.648 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.922 -0.102 11.321 1.00 0.00 H new ATOM 555 N CYS A 38 46.899 1.075 7.539 1.00 0.00 N ATOM 556 CA CYS A 38 47.085 1.362 6.126 1.00 0.00 C ATOM 557 C CYS A 38 48.471 1.837 5.760 1.00 0.00 C ATOM 558 O CYS A 38 49.163 2.507 6.526 1.00 0.00 O ATOM 559 CB CYS A 38 46.068 2.387 5.634 1.00 0.00 C ATOM 560 SG CYS A 38 44.502 2.408 6.551 1.00 0.00 S ATOM 0 H CYS A 38 46.673 1.886 8.115 1.00 0.00 H new ATOM 0 HA CYS A 38 46.935 0.402 5.631 1.00 0.00 H new ATOM 0 HB2 CYS A 38 46.518 3.379 5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 38 45.855 2.191 4.583 1.00 0.00 H new ATOM 565 N LYS A 39 48.834 1.479 4.538 1.00 0.00 N ATOM 566 CA LYS A 39 50.104 1.837 3.952 1.00 0.00 C ATOM 567 C LYS A 39 49.887 2.221 2.493 1.00 0.00 C ATOM 568 O LYS A 39 49.131 1.562 1.776 1.00 0.00 O ATOM 569 CB LYS A 39 51.062 0.661 4.072 1.00 20.00 C ATOM 570 CG LYS A 39 51.252 0.213 5.512 1.00 20.00 C ATOM 571 CD LYS A 39 52.015 -1.093 5.604 1.00 20.00 C ATOM 572 CE LYS A 39 52.210 -1.513 7.053 1.00 20.00 C ATOM 573 NZ LYS A 39 51.054 -2.295 7.567 1.00 20.00 N ATOM 0 H LYS A 39 48.241 0.923 3.921 1.00 0.00 H new ATOM 0 HA LYS A 39 50.539 2.689 4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.684 -0.174 3.482 1.00 20.00 H new ATOM 0 HB3 LYS A 39 52.028 0.938 3.650 1.00 20.00 H new ATOM 0 HG2 LYS A 39 51.787 0.985 6.064 1.00 20.00 H new ATOM 0 HG3 LYS A 39 50.278 0.098 5.988 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.475 -1.872 5.066 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.986 -0.986 5.120 1.00 20.00 H new ATOM 0 HE2 LYS A 39 53.118 -2.110 7.138 1.00 20.00 H new ATOM 0 HE3 LYS A 39 52.352 -0.627 7.671 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 51.277 -2.662 8.514 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 50.216 -1.681 7.621 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 50.860 -3.090 6.925 1.00 20.00 H new ATOM 587 N GLN A 40 50.533 3.292 2.064 1.00 0.00 N ATOM 588 CA GLN A 40 50.393 3.770 0.695 1.00 0.00 C ATOM 589 C GLN A 40 51.699 3.620 -0.077 1.00 0.00 C ATOM 590 O GLN A 40 52.784 3.662 0.503 1.00 0.00 O ATOM 591 CB GLN A 40 49.931 5.232 0.699 1.00 0.00 C ATOM 592 CG GLN A 40 49.915 5.875 -0.676 1.00 0.00 C ATOM 593 CD GLN A 40 49.685 7.375 -0.611 1.00 0.00 C ATOM 594 OE1 GLN A 40 50.242 8.063 0.245 1.00 0.00 O ATOM 595 NE2 GLN A 40 48.863 7.889 -1.521 1.00 0.00 N ATOM 0 H GLN A 40 51.161 3.849 2.643 1.00 0.00 H new ATOM 0 HA GLN A 40 49.641 3.162 0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 40 48.930 5.285 1.126 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.587 5.808 1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 40 50.862 5.677 -1.178 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.132 5.416 -1.280 1.00 0.00 H new ATOM 0 HE21 GLN A 40 48.423 7.281 -2.212 1.00 0.00 H new ATOM 0 HE22 GLN A 40 48.672 8.891 -1.528 1.00 0.00 H new ATOM 604 N GLU A 41 51.585 3.444 -1.391 1.00 0.00 N ATOM 605 CA GLU A 41 52.735 3.287 -2.249 1.00 0.00 C ATOM 606 C GLU A 41 53.051 4.574 -2.968 1.00 0.00 C ATOM 607 O GLU A 41 52.169 5.297 -3.427 1.00 0.00 O ATOM 608 CB GLU A 41 52.516 2.182 -3.281 1.00 0.00 C ATOM 609 CG GLU A 41 53.586 2.165 -4.361 1.00 0.00 C ATOM 610 CD GLU A 41 54.928 1.681 -3.853 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.973 1.118 -2.739 1.00 0.00 O ATOM 612 OE2 GLU A 41 55.932 1.861 -4.574 1.00 0.00 O ATOM 0 H GLU A 41 50.691 3.408 -1.881 1.00 0.00 H new ATOM 0 HA GLU A 41 53.573 3.013 -1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.501 1.216 -2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.539 2.314 -3.746 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.260 1.523 -5.179 1.00 0.00 H new ATOM 0 HG3 GLU A 41 53.699 3.169 -4.770 1.00 0.00 H new ATOM 619 N LYS A 42 54.330 4.825 -3.065 1.00 0.00 N ATOM 620 CA LYS A 42 54.846 6.005 -3.736 1.00 0.00 C ATOM 621 C LYS A 42 55.731 5.626 -4.908 1.00 0.00 C ATOM 622 O LYS A 42 56.621 4.781 -4.793 1.00 0.00 O ATOM 623 CB LYS A 42 55.616 6.876 -2.753 1.00 0.00 C ATOM 624 CG LYS A 42 56.793 6.165 -2.101 1.00 0.00 C ATOM 625 CD LYS A 42 57.387 6.984 -0.966 1.00 0.00 C ATOM 626 CE LYS A 42 58.684 6.370 -0.457 1.00 0.00 C ATOM 627 NZ LYS A 42 59.114 6.964 0.843 1.00 0.00 N ATOM 0 H LYS A 42 55.053 4.217 -2.681 1.00 0.00 H new ATOM 0 HA LYS A 42 53.999 6.571 -4.123 1.00 0.00 H new ATOM 0 HB2 LYS A 42 55.980 7.762 -3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 42 54.935 7.221 -1.975 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.467 5.197 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 42 57.561 5.971 -2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.574 8.001 -1.309 1.00 0.00 H new ATOM 0 HD3 LYS A 42 56.669 7.050 -0.149 1.00 0.00 H new ATOM 0 HE2 LYS A 42 58.553 5.294 -0.338 1.00 0.00 H new ATOM 0 HE3 LYS A 42 59.469 6.515 -1.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 60.001 6.517 1.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 59.264 7.986 0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 58.377 6.803 1.559 1.00 0.00 H new ATOM 641 N CYS A 43 55.460 6.254 -6.035 1.00 0.00 N ATOM 642 CA CYS A 43 56.201 6.002 -7.264 1.00 0.00 C ATOM 643 C CYS A 43 57.404 6.932 -7.404 1.00 0.00 C ATOM 644 O CYS A 43 57.316 8.133 -7.141 1.00 0.00 O ATOM 645 CB CYS A 43 55.276 6.175 -8.466 1.00 0.00 C ATOM 646 SG CYS A 43 53.798 5.114 -8.426 1.00 0.00 S ATOM 0 H CYS A 43 54.723 6.952 -6.129 1.00 0.00 H new ATOM 0 HA CYS A 43 56.574 4.979 -7.223 1.00 0.00 H new ATOM 0 HB2 CYS A 43 54.961 7.217 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 43 55.837 5.963 -9.376 1.00 0.00 H new ATOM 0 HG CYS A 43 53.077 5.335 -9.485 1.00 0.00 H new