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 :FLIP amide:sc= 0.83 F(o=-5.8!,f=2.2) USER MOD Set 1.2: A 26 CYS SG : rot 76:sc= 1.35 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.9! C(o=-2.9!,f=-13!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 22 THR OG1 : rot -38:sc= -1.06! USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.907 X(o=-0.91,f=-1.4) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0.021 (180deg=-0.0347) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.14) 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 37.991 3.311 13.059 1.00 0.00 N ATOM 114 CA ALA A 7 38.714 2.441 12.143 1.00 0.00 C ATOM 115 C ALA A 7 39.135 1.163 12.844 1.00 0.00 C ATOM 116 O ALA A 7 39.970 0.414 12.341 1.00 0.00 O ATOM 117 CB ALA A 7 39.929 3.155 11.589 1.00 0.00 C ATOM 0 HA ALA A 7 38.051 2.183 11.318 1.00 0.00 H new ATOM 0 HB1 ALA A 7 40.460 2.493 10.906 1.00 0.00 H new ATOM 0 HB2 ALA A 7 39.612 4.050 11.054 1.00 0.00 H new ATOM 0 HB3 ALA A 7 40.590 3.437 12.408 1.00 0.00 H new ATOM 123 N SER A 8 38.559 0.929 14.013 1.00 0.00 N ATOM 124 CA SER A 8 38.882 -0.257 14.786 1.00 0.00 C ATOM 125 C SER A 8 38.662 -1.508 13.953 1.00 0.00 C ATOM 126 O SER A 8 38.255 -1.425 12.792 1.00 0.00 O ATOM 127 CB SER A 8 38.035 -0.327 16.054 1.00 0.00 C ATOM 128 OG SER A 8 36.694 0.053 15.785 1.00 0.00 O ATOM 0 H SER A 8 37.868 1.543 14.445 1.00 0.00 H new ATOM 0 HA SER A 8 39.932 -0.197 15.071 1.00 0.00 H new ATOM 0 HB2 SER A 8 38.057 -1.340 16.456 1.00 0.00 H new ATOM 0 HB3 SER A 8 38.458 0.328 16.816 1.00 0.00 H new ATOM 0 HG SER A 8 36.167 -0.000 16.610 1.00 0.00 H new ATOM 134 N CYS A 9 38.924 -2.670 14.539 1.00 0.00 N ATOM 135 CA CYS A 9 38.740 -3.923 13.827 1.00 0.00 C ATOM 136 C CYS A 9 38.662 -5.115 14.780 1.00 0.00 C ATOM 137 O CYS A 9 38.862 -4.970 15.987 1.00 0.00 O ATOM 138 CB CYS A 9 39.833 -4.108 12.767 1.00 0.00 C ATOM 139 SG CYS A 9 39.226 -3.736 11.118 1.00 0.00 S ATOM 0 H CYS A 9 39.261 -2.768 15.497 1.00 0.00 H new ATOM 0 HA CYS A 9 37.780 -3.876 13.312 1.00 0.00 H new ATOM 0 HB2 CYS A 9 40.678 -3.460 12.999 1.00 0.00 H new ATOM 0 HB3 CYS A 9 40.200 -5.134 12.797 1.00 0.00 H new ATOM 144 N GLU A 10 38.343 -6.288 14.235 1.00 0.00 N ATOM 145 CA GLU A 10 38.210 -7.500 15.042 1.00 0.00 C ATOM 146 C GLU A 10 39.424 -8.409 14.901 1.00 0.00 C ATOM 147 O GLU A 10 40.060 -8.775 15.890 1.00 0.00 O ATOM 148 CB GLU A 10 36.956 -8.279 14.637 1.00 0.00 C ATOM 149 CG GLU A 10 35.663 -7.524 14.875 1.00 0.00 C ATOM 150 CD GLU A 10 35.511 -7.070 16.312 1.00 0.00 C ATOM 151 OE1 GLU A 10 36.284 -7.544 17.169 1.00 0.00 O ATOM 152 OE2 GLU A 10 34.625 -6.235 16.578 1.00 0.00 O ATOM 0 H GLU A 10 38.172 -6.425 13.239 1.00 0.00 H new ATOM 0 HA GLU A 10 38.131 -7.183 16.082 1.00 0.00 H new ATOM 0 HB2 GLU A 10 37.026 -8.537 13.580 1.00 0.00 H new ATOM 0 HB3 GLU A 10 36.926 -9.216 15.193 1.00 0.00 H new ATOM 0 HG2 GLU A 10 35.627 -6.655 14.217 1.00 0.00 H new ATOM 0 HG3 GLU A 10 34.820 -8.161 14.608 1.00 0.00 H new ATOM 159 N ASN A 11 39.725 -8.788 13.665 1.00 0.00 N ATOM 160 CA ASN A 11 40.848 -9.673 13.395 1.00 0.00 C ATOM 161 C ASN A 11 42.125 -8.892 13.143 1.00 0.00 C ATOM 162 O ASN A 11 42.109 -7.819 12.541 1.00 0.00 O ATOM 163 CB ASN A 11 40.544 -10.571 12.197 1.00 0.00 C ATOM 164 CG ASN A 11 41.632 -11.602 11.948 1.00 0.00 C ATOM 165 OD1 ASN A 11 42.732 -11.508 12.490 1.00 0.00 O ATOM 166 ND2 ASN A 11 41.323 -12.599 11.129 1.00 0.00 N ATOM 0 H ASN A 11 39.207 -8.496 12.836 1.00 0.00 H new ATOM 0 HA ASN A 11 40.998 -10.292 14.280 1.00 0.00 H new ATOM 0 HB2 ASN A 11 39.595 -11.082 12.362 1.00 0.00 H new ATOM 0 HB3 ASN A 11 40.423 -9.954 11.307 1.00 0.00 H new ATOM 0 HD21 ASN A 11 42.010 -13.326 10.928 1.00 0.00 H new ATOM 0 HD22 ASN A 11 40.398 -12.639 10.700 1.00 0.00 H new ATOM 173 N GLU A 12 43.235 -9.452 13.601 1.00 0.00 N ATOM 174 CA GLU A 12 44.532 -8.838 13.425 1.00 0.00 C ATOM 175 C GLU A 12 45.057 -9.128 12.031 1.00 0.00 C ATOM 176 O GLU A 12 45.651 -10.175 11.778 1.00 0.00 O ATOM 177 CB GLU A 12 45.524 -9.355 14.467 1.00 0.00 C ATOM 178 CG GLU A 12 46.893 -8.706 14.361 1.00 0.00 C ATOM 179 CD GLU A 12 47.898 -9.291 15.330 1.00 0.00 C ATOM 180 OE1 GLU A 12 47.480 -10.014 16.258 1.00 0.00 O ATOM 181 OE2 GLU A 12 49.104 -9.017 15.164 1.00 0.00 O ATOM 0 H GLU A 12 43.257 -10.340 14.102 1.00 0.00 H new ATOM 0 HA GLU A 12 44.422 -7.761 13.555 1.00 0.00 H new ATOM 0 HB2 GLU A 12 45.120 -9.177 15.464 1.00 0.00 H new ATOM 0 HB3 GLU A 12 45.630 -10.434 14.354 1.00 0.00 H new ATOM 0 HG2 GLU A 12 47.267 -8.822 13.344 1.00 0.00 H new ATOM 0 HG3 GLU A 12 46.798 -7.636 14.546 1.00 0.00 H new ATOM 188 N GLY A 13 44.836 -8.183 11.138 1.00 0.00 N ATOM 189 CA GLY A 13 45.295 -8.326 9.769 1.00 0.00 C ATOM 190 C GLY A 13 44.288 -9.014 8.856 1.00 0.00 C ATOM 191 O GLY A 13 44.638 -9.967 8.162 1.00 0.00 O ATOM 0 H GLY A 13 44.344 -7.311 11.334 1.00 0.00 H new ATOM 0 HA2 GLY A 13 45.523 -7.339 9.366 1.00 0.00 H new ATOM 0 HA3 GLY A 13 46.225 -8.895 9.764 1.00 0.00 H new ATOM 195 N GLU A 14 43.037 -8.544 8.852 1.00 0.00 N ATOM 196 CA GLU A 14 41.997 -9.147 8.009 1.00 0.00 C ATOM 197 C GLU A 14 41.797 -8.383 6.707 1.00 0.00 C ATOM 198 O GLU A 14 41.130 -8.865 5.796 1.00 0.00 O ATOM 199 CB GLU A 14 40.672 -9.254 8.781 1.00 0.00 C ATOM 200 CG GLU A 14 39.611 -8.237 8.373 1.00 0.00 C ATOM 201 CD GLU A 14 38.461 -8.165 9.358 1.00 0.00 C ATOM 202 OE1 GLU A 14 38.530 -8.840 10.406 1.00 0.00 O ATOM 203 OE2 GLU A 14 37.489 -7.431 9.080 1.00 0.00 O ATOM 0 H GLU A 14 42.721 -7.756 9.417 1.00 0.00 H new ATOM 0 HA GLU A 14 42.336 -10.149 7.746 1.00 0.00 H new ATOM 0 HB2 GLU A 14 40.267 -10.256 8.643 1.00 0.00 H new ATOM 0 HB3 GLU A 14 40.877 -9.137 9.845 1.00 0.00 H new ATOM 0 HG2 GLU A 14 40.071 -7.253 8.286 1.00 0.00 H new ATOM 0 HG3 GLU A 14 39.224 -8.497 7.388 1.00 0.00 H new ATOM 210 N VAL A 15 42.372 -7.203 6.648 1.00 0.00 N ATOM 211 CA VAL A 15 42.276 -6.335 5.475 1.00 0.00 C ATOM 212 C VAL A 15 40.911 -5.648 5.423 1.00 0.00 C ATOM 213 O VAL A 15 39.871 -6.293 5.548 1.00 0.00 O ATOM 214 CB VAL A 15 42.596 -7.103 4.181 1.00 0.00 C ATOM 215 CG1 VAL A 15 41.350 -7.625 3.517 1.00 0.00 C ATOM 216 CG2 VAL A 15 43.385 -6.214 3.229 1.00 0.00 C ATOM 0 H VAL A 15 42.923 -6.808 7.410 1.00 0.00 H new ATOM 0 HA VAL A 15 43.029 -5.552 5.564 1.00 0.00 H new ATOM 0 HB VAL A 15 43.204 -7.968 4.445 1.00 0.00 H new ATOM 0 HG11 VAL A 15 41.620 -8.161 2.607 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.832 -8.302 4.197 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.695 -6.791 3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 15 43.607 -6.766 2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.796 -5.330 2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.317 -5.909 3.704 1.00 0.00 H new ATOM 226 N LEU A 16 40.927 -4.320 5.305 1.00 0.00 N ATOM 227 CA LEU A 16 39.689 -3.544 5.313 1.00 0.00 C ATOM 228 C LEU A 16 39.447 -2.815 4.002 1.00 0.00 C ATOM 229 O LEU A 16 38.371 -2.265 3.774 1.00 0.00 O ATOM 230 CB LEU A 16 39.715 -2.531 6.465 1.00 0.00 C ATOM 231 CG LEU A 16 40.006 -3.122 7.850 1.00 0.00 C ATOM 232 CD1 LEU A 16 41.328 -3.808 7.876 1.00 0.00 C ATOM 233 CD2 LEU A 16 40.042 -2.064 8.925 1.00 0.00 C ATOM 0 H LEU A 16 41.776 -3.764 5.204 1.00 0.00 H new ATOM 0 HA LEU A 16 38.871 -4.251 5.449 1.00 0.00 H new ATOM 0 HB2 LEU A 16 40.468 -1.775 6.245 1.00 0.00 H new ATOM 0 HB3 LEU A 16 38.752 -2.021 6.501 1.00 0.00 H new ATOM 0 HG LEU A 16 39.196 -3.825 8.044 1.00 0.00 H new ATOM 0 HD11 LEU A 16 41.506 -4.217 8.871 1.00 0.00 H new ATOM 0 HD12 LEU A 16 41.333 -4.617 7.145 1.00 0.00 H new ATOM 0 HD13 LEU A 16 42.114 -3.093 7.631 1.00 0.00 H new ATOM 0 HD21 LEU A 16 40.251 -2.530 9.888 1.00 0.00 H new ATOM 0 HD22 LEU A 16 40.823 -1.339 8.696 1.00 0.00 H new ATOM 0 HD23 LEU A 16 39.078 -1.557 8.969 1.00 0.00 H new ATOM 245 N HIS A 17 40.447 -2.811 3.154 1.00 0.00 N ATOM 246 CA HIS A 17 40.340 -2.139 1.863 1.00 0.00 C ATOM 247 C HIS A 17 39.572 -0.825 1.994 1.00 0.00 C ATOM 248 O HIS A 17 38.667 -0.549 1.207 1.00 0.00 O ATOM 249 CB HIS A 17 39.650 -3.051 0.852 1.00 0.00 C ATOM 250 CG HIS A 17 40.556 -4.103 0.305 1.00 0.00 C ATOM 251 ND1 HIS A 17 40.453 -5.437 0.641 1.00 0.00 N ATOM 252 CD2 HIS A 17 41.604 -4.010 -0.549 1.00 0.00 C ATOM 253 CE1 HIS A 17 41.400 -6.117 0.024 1.00 0.00 C ATOM 254 NE2 HIS A 17 42.107 -5.275 -0.709 1.00 0.00 N ATOM 0 H HIS A 17 41.346 -3.262 3.325 1.00 0.00 H new ATOM 0 HA HIS A 17 41.347 -1.913 1.511 1.00 0.00 H new ATOM 0 HB2 HIS A 17 38.793 -3.528 1.327 1.00 0.00 H new ATOM 0 HB3 HIS A 17 39.264 -2.448 0.030 1.00 0.00 H new ATOM 0 HD2 HIS A 17 41.973 -3.109 -1.016 1.00 0.00 H new ATOM 0 HE1 HIS A 17 41.569 -7.181 0.104 1.00 0.00 H new ATOM 0 HE2 HIS A 17 42.900 -5.526 -1.299 1.00 0.00 H new ATOM 262 N ILE A 18 39.938 -0.019 2.994 1.00 0.00 N ATOM 263 CA ILE A 18 39.273 1.261 3.228 1.00 0.00 C ATOM 264 C ILE A 18 38.855 1.897 1.903 1.00 0.00 C ATOM 265 O ILE A 18 39.586 1.837 0.919 1.00 0.00 O ATOM 266 CB ILE A 18 40.176 2.248 3.990 1.00 0.00 C ATOM 267 CG1 ILE A 18 40.512 1.743 5.407 1.00 0.00 C ATOM 268 CG2 ILE A 18 39.510 3.617 4.059 1.00 0.00 C ATOM 269 CD1 ILE A 18 39.525 0.743 5.969 1.00 0.00 C ATOM 0 H ILE A 18 40.689 -0.231 3.651 1.00 0.00 H new ATOM 0 HA ILE A 18 38.394 1.053 3.838 1.00 0.00 H new ATOM 0 HB ILE A 18 41.115 2.330 3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 18 41.502 1.287 5.391 1.00 0.00 H new ATOM 0 HG13 ILE A 18 40.566 2.598 6.080 1.00 0.00 H new ATOM 0 HG21 ILE A 18 40.156 4.309 4.600 1.00 0.00 H new ATOM 0 HG22 ILE A 18 39.342 3.991 3.049 1.00 0.00 H new ATOM 0 HG23 ILE A 18 38.555 3.531 4.578 1.00 0.00 H new ATOM 0 HD11 ILE A 18 39.840 0.443 6.968 1.00 0.00 H new ATOM 0 HD12 ILE A 18 38.536 1.198 6.022 1.00 0.00 H new ATOM 0 HD13 ILE A 18 39.487 -0.133 5.322 1.00 0.00 H new ATOM 281 N PRO A 19 37.667 2.513 1.861 1.00 0.00 N ATOM 282 CA PRO A 19 37.147 3.152 0.648 1.00 0.00 C ATOM 283 C PRO A 19 38.150 4.110 0.002 1.00 0.00 C ATOM 284 O PRO A 19 38.945 3.696 -0.840 1.00 0.00 O ATOM 285 CB PRO A 19 35.883 3.890 1.140 1.00 0.00 C ATOM 286 CG PRO A 19 35.994 3.895 2.629 1.00 0.00 C ATOM 287 CD PRO A 19 36.730 2.639 2.979 1.00 0.00 C ATOM 0 HA PRO A 19 36.939 2.426 -0.138 1.00 0.00 H new ATOM 0 HB2 PRO A 19 35.839 4.905 0.744 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.976 3.381 0.813 1.00 0.00 H new ATOM 0 HG2 PRO A 19 36.532 4.776 2.980 1.00 0.00 H new ATOM 0 HG3 PRO A 19 35.009 3.916 3.096 1.00 0.00 H new ATOM 0 HD2 PRO A 19 37.245 2.721 3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 19 36.062 1.781 3.050 1.00 0.00 H new ATOM 295 N ASN A 20 38.099 5.385 0.380 1.00 0.00 N ATOM 296 CA ASN A 20 38.988 6.401 -0.184 1.00 0.00 C ATOM 297 C ASN A 20 40.466 6.135 0.091 1.00 0.00 C ATOM 298 O ASN A 20 41.320 6.462 -0.733 1.00 0.00 O ATOM 299 CB ASN A 20 38.620 7.771 0.365 1.00 0.00 C ATOM 300 CG ASN A 20 37.238 8.205 -0.073 1.00 0.00 C ATOM 301 OD1 ASN A 20 36.719 7.734 -1.085 1.00 0.00 O ATOM 302 ND2 ASN A 20 36.633 9.095 0.693 1.00 0.00 N ATOM 0 H ASN A 20 37.447 5.742 1.079 1.00 0.00 H new ATOM 0 HA ASN A 20 38.850 6.364 -1.265 1.00 0.00 H new ATOM 0 HB2 ASN A 20 38.665 7.749 1.454 1.00 0.00 H new ATOM 0 HB3 ASN A 20 39.353 8.505 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 20 35.696 9.420 0.455 1.00 0.00 H new ATOM 0 HD22 ASN A 20 37.103 9.457 1.523 1.00 0.00 H new ATOM 309 N ILE A 21 40.775 5.572 1.251 1.00 0.00 N ATOM 310 CA ILE A 21 42.161 5.308 1.603 1.00 0.00 C ATOM 311 C ILE A 21 42.771 4.283 0.666 1.00 0.00 C ATOM 312 O ILE A 21 43.743 4.575 -0.031 1.00 0.00 O ATOM 313 CB ILE A 21 42.317 4.833 3.062 1.00 0.00 C ATOM 314 CG1 ILE A 21 41.940 5.947 4.041 1.00 0.00 C ATOM 315 CG2 ILE A 21 43.738 4.367 3.314 1.00 0.00 C ATOM 316 CD1 ILE A 21 42.034 5.521 5.494 1.00 0.00 C ATOM 0 H ILE A 21 40.093 5.292 1.956 1.00 0.00 H new ATOM 0 HA ILE A 21 42.692 6.255 1.501 1.00 0.00 H new ATOM 0 HB ILE A 21 41.639 3.995 3.223 1.00 0.00 H new ATOM 0 HG12 ILE A 21 42.594 6.803 3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 21 40.923 6.278 3.831 1.00 0.00 H new ATOM 0 HG21 ILE A 21 43.834 4.035 4.348 1.00 0.00 H new ATOM 0 HG22 ILE A 21 43.974 3.541 2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 21 44.429 5.190 3.132 1.00 0.00 H new ATOM 0 HD11 ILE A 21 41.754 6.356 6.137 1.00 0.00 H new ATOM 0 HD12 ILE A 21 41.359 4.684 5.672 1.00 0.00 H new ATOM 0 HD13 ILE A 21 43.056 5.217 5.719 1.00 0.00 H new ATOM 328 N THR A 22 42.194 3.087 0.629 1.00 0.00 N ATOM 329 CA THR A 22 42.701 2.051 -0.254 1.00 0.00 C ATOM 330 C THR A 22 42.165 2.262 -1.669 1.00 0.00 C ATOM 331 O THR A 22 42.555 1.549 -2.595 1.00 0.00 O ATOM 332 CB THR A 22 42.354 0.655 0.273 1.00 0.00 C ATOM 333 OG1 THR A 22 41.008 0.319 -0.006 1.00 0.00 O ATOM 334 CG2 THR A 22 42.567 0.520 1.768 1.00 0.00 C ATOM 0 H THR A 22 41.388 2.816 1.192 1.00 0.00 H new ATOM 0 HA THR A 22 43.788 2.121 -0.284 1.00 0.00 H new ATOM 0 HB THR A 22 43.032 -0.024 -0.244 1.00 0.00 H new ATOM 0 HG1 THR A 22 40.443 1.111 0.108 1.00 0.00 H new ATOM 0 HG21 THR A 22 42.305 -0.490 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 22 43.613 0.714 2.005 1.00 0.00 H new ATOM 0 HG23 THR A 22 41.937 1.239 2.292 1.00 0.00 H new ATOM 342 N ASP A 23 41.298 3.273 -1.848 1.00 0.00 N ATOM 343 CA ASP A 23 40.769 3.575 -3.177 1.00 0.00 C ATOM 344 C ASP A 23 41.938 3.578 -4.133 1.00 0.00 C ATOM 345 O ASP A 23 41.821 3.194 -5.298 1.00 0.00 O ATOM 346 CB ASP A 23 40.054 4.933 -3.218 1.00 0.00 C ATOM 347 CG ASP A 23 39.254 5.125 -4.494 1.00 0.00 C ATOM 348 OD1 ASP A 23 39.405 4.299 -5.420 1.00 0.00 O ATOM 349 OD2 ASP A 23 38.474 6.099 -4.566 1.00 0.00 O ATOM 0 H ASP A 23 40.958 3.880 -1.102 1.00 0.00 H new ATOM 0 HA ASP A 23 40.029 2.824 -3.452 1.00 0.00 H new ATOM 0 HB2 ASP A 23 39.389 5.017 -2.359 1.00 0.00 H new ATOM 0 HB3 ASP A 23 40.791 5.732 -3.130 1.00 0.00 H new ATOM 354 N ASN A 24 43.083 3.985 -3.598 1.00 0.00 N ATOM 355 CA ASN A 24 44.313 4.011 -4.356 1.00 0.00 C ATOM 356 C ASN A 24 44.948 2.630 -4.284 1.00 0.00 C ATOM 357 O ASN A 24 45.201 2.109 -3.196 1.00 0.00 O ATOM 358 CB ASN A 24 45.266 5.067 -3.787 1.00 0.00 C ATOM 359 CG ASN A 24 45.878 5.954 -4.855 1.00 0.00 C ATOM 360 OD1 ASN A 24 46.541 5.344 -5.831 1.00 0.00 O flip ATOM 361 ND2 ASN A 24 45.758 7.177 -4.801 1.00 0.00 N flip ATOM 0 H ASN A 24 43.178 4.303 -2.633 1.00 0.00 H new ATOM 0 HA ASN A 24 44.106 4.271 -5.394 1.00 0.00 H new ATOM 0 HB2 ASN A 24 44.726 5.688 -3.073 1.00 0.00 H new ATOM 0 HB3 ASN A 24 46.064 4.569 -3.236 1.00 0.00 H new ATOM 0 HD21 ASN A 24 45.240 7.605 -4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 24 46.176 7.763 -5.524 1.00 0.00 H new ATOM 368 N PRO A 25 45.210 2.021 -5.441 1.00 0.00 N ATOM 369 CA PRO A 25 45.816 0.692 -5.512 1.00 0.00 C ATOM 370 C PRO A 25 47.104 0.643 -4.725 1.00 0.00 C ATOM 371 O PRO A 25 47.531 -0.411 -4.245 1.00 0.00 O ATOM 372 CB PRO A 25 46.102 0.503 -7.004 1.00 0.00 C ATOM 373 CG PRO A 25 45.954 1.857 -7.613 1.00 0.00 C ATOM 374 CD PRO A 25 44.949 2.579 -6.768 1.00 0.00 C ATOM 0 HA PRO A 25 45.173 -0.083 -5.095 1.00 0.00 H new ATOM 0 HB2 PRO A 25 47.105 0.108 -7.164 1.00 0.00 H new ATOM 0 HB3 PRO A 25 45.405 -0.206 -7.450 1.00 0.00 H new ATOM 0 HG2 PRO A 25 46.907 2.386 -7.625 1.00 0.00 H new ATOM 0 HG3 PRO A 25 45.616 1.786 -8.647 1.00 0.00 H new ATOM 0 HD2 PRO A 25 45.096 3.659 -6.793 1.00 0.00 H new ATOM 0 HD3 PRO A 25 43.927 2.389 -7.097 1.00 0.00 H new ATOM 382 N CYS A 26 47.706 1.808 -4.595 1.00 0.00 N ATOM 383 CA CYS A 26 48.948 1.948 -3.862 1.00 0.00 C ATOM 384 C CYS A 26 48.687 1.836 -2.362 1.00 0.00 C ATOM 385 O CYS A 26 49.589 1.523 -1.589 1.00 0.00 O ATOM 386 CB CYS A 26 49.631 3.293 -4.178 1.00 0.00 C ATOM 387 SG CYS A 26 49.093 4.090 -5.732 1.00 0.00 S ATOM 0 H CYS A 26 47.351 2.678 -4.991 1.00 0.00 H new ATOM 0 HA CYS A 26 49.617 1.145 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 26 49.445 3.980 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 26 50.708 3.134 -4.224 1.00 0.00 H new ATOM 0 HG CYS A 26 47.925 4.635 -5.559 1.00 0.00 H new ATOM 392 N ILE A 27 47.443 2.102 -1.960 1.00 0.00 N ATOM 393 CA ILE A 27 47.066 2.039 -0.553 1.00 0.00 C ATOM 394 C ILE A 27 46.152 0.863 -0.251 1.00 0.00 C ATOM 395 O ILE A 27 45.262 0.521 -1.027 1.00 0.00 O ATOM 396 CB ILE A 27 46.352 3.315 -0.091 1.00 0.00 C ATOM 397 CG1 ILE A 27 47.130 4.550 -0.533 1.00 0.00 C ATOM 398 CG2 ILE A 27 46.187 3.302 1.423 1.00 0.00 C ATOM 399 CD1 ILE A 27 46.442 5.849 -0.184 1.00 0.00 C ATOM 0 H ILE A 27 46.684 2.362 -2.589 1.00 0.00 H new ATOM 0 HA ILE A 27 48.005 1.921 -0.013 1.00 0.00 H new ATOM 0 HB ILE A 27 45.364 3.350 -0.550 1.00 0.00 H new ATOM 0 HG12 ILE A 27 48.116 4.534 -0.070 1.00 0.00 H new ATOM 0 HG13 ILE A 27 47.284 4.507 -1.611 1.00 0.00 H new ATOM 0 HG21 ILE A 27 45.679 4.212 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 27 45.596 2.435 1.717 1.00 0.00 H new ATOM 0 HG23 ILE A 27 47.168 3.250 1.895 1.00 0.00 H new ATOM 0 HD11 ILE A 27 47.050 6.686 -0.527 1.00 0.00 H new ATOM 0 HD12 ILE A 27 45.467 5.886 -0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 27 46.313 5.913 0.896 1.00 0.00 H new ATOM 411 N SER A 28 46.382 0.272 0.910 1.00 0.00 N ATOM 412 CA SER A 28 45.598 -0.851 1.395 1.00 0.00 C ATOM 413 C SER A 28 45.494 -0.743 2.906 1.00 0.00 C ATOM 414 O SER A 28 46.361 -0.137 3.530 1.00 0.00 O ATOM 415 CB SER A 28 46.268 -2.163 1.008 1.00 0.00 C ATOM 416 OG SER A 28 47.480 -2.339 1.720 1.00 0.00 O ATOM 0 H SER A 28 47.124 0.561 1.547 1.00 0.00 H new ATOM 0 HA SER A 28 44.603 -0.832 0.950 1.00 0.00 H new ATOM 0 HB2 SER A 28 45.595 -2.995 1.216 1.00 0.00 H new ATOM 0 HB3 SER A 28 46.466 -2.173 -0.064 1.00 0.00 H new ATOM 0 HG SER A 28 47.893 -3.188 1.458 1.00 0.00 H new ATOM 422 N CYS A 29 44.465 -1.328 3.504 1.00 0.00 N ATOM 423 CA CYS A 29 44.317 -1.271 4.932 1.00 0.00 C ATOM 424 C CYS A 29 44.162 -2.669 5.473 1.00 0.00 C ATOM 425 O CYS A 29 43.655 -3.559 4.789 1.00 0.00 O ATOM 426 CB CYS A 29 43.108 -0.422 5.316 1.00 0.00 C ATOM 427 SG CYS A 29 43.155 0.204 7.027 1.00 0.00 S ATOM 0 H CYS A 29 43.731 -1.842 3.017 1.00 0.00 H new ATOM 0 HA CYS A 29 45.206 -0.810 5.362 1.00 0.00 H new ATOM 0 HB2 CYS A 29 43.039 0.424 4.632 1.00 0.00 H new ATOM 0 HB3 CYS A 29 42.203 -1.015 5.182 1.00 0.00 H new ATOM 432 N VAL A 30 44.560 -2.855 6.710 1.00 0.00 N ATOM 433 CA VAL A 30 44.412 -4.141 7.338 1.00 0.00 C ATOM 434 C VAL A 30 44.086 -3.966 8.769 1.00 0.00 C ATOM 435 O VAL A 30 44.542 -3.050 9.441 1.00 0.00 O ATOM 436 CB VAL A 30 45.594 -5.091 7.141 1.00 0.00 C ATOM 437 CG1 VAL A 30 46.643 -4.952 8.236 1.00 0.00 C ATOM 438 CG2 VAL A 30 45.096 -6.528 7.016 1.00 0.00 C ATOM 0 H VAL A 30 44.985 -2.136 7.295 1.00 0.00 H new ATOM 0 HA VAL A 30 43.584 -4.635 6.829 1.00 0.00 H new ATOM 0 HB VAL A 30 46.092 -4.813 6.212 1.00 0.00 H new ATOM 0 HG11 VAL A 30 47.460 -5.649 8.048 1.00 0.00 H new ATOM 0 HG12 VAL A 30 47.030 -3.933 8.242 1.00 0.00 H new ATOM 0 HG13 VAL A 30 46.192 -5.175 9.203 1.00 0.00 H new ATOM 0 HG21 VAL A 30 45.945 -7.197 6.876 1.00 0.00 H new ATOM 0 HG22 VAL A 30 44.560 -6.807 7.923 1.00 0.00 H new ATOM 0 HG23 VAL A 30 44.426 -6.608 6.160 1.00 0.00 H new ATOM 448 N CYS A 31 43.212 -4.810 9.188 1.00 0.00 N ATOM 449 CA CYS A 31 42.681 -4.726 10.515 1.00 0.00 C ATOM 450 C CYS A 31 43.787 -4.969 11.549 1.00 0.00 C ATOM 451 O CYS A 31 43.957 -6.083 12.043 1.00 0.00 O ATOM 452 CB CYS A 31 41.528 -5.731 10.659 1.00 0.00 C ATOM 453 SG CYS A 31 39.898 -5.263 9.990 1.00 0.00 S ATOM 0 H CYS A 31 42.841 -5.578 8.629 1.00 0.00 H new ATOM 0 HA CYS A 31 42.289 -3.726 10.697 1.00 0.00 H new ATOM 0 HB2 CYS A 31 41.833 -6.660 10.177 1.00 0.00 H new ATOM 0 HB3 CYS A 31 41.404 -5.948 11.720 1.00 0.00 H new ATOM 458 N LEU A 32 44.554 -3.916 11.853 1.00 0.00 N ATOM 459 CA LEU A 32 45.665 -4.010 12.801 1.00 0.00 C ATOM 460 C LEU A 32 45.249 -3.654 14.217 1.00 0.00 C ATOM 461 O LEU A 32 44.625 -2.619 14.449 1.00 0.00 O ATOM 462 CB LEU A 32 46.775 -3.065 12.366 1.00 0.00 C ATOM 463 CG LEU A 32 47.825 -2.742 13.418 1.00 0.00 C ATOM 464 CD1 LEU A 32 48.602 -3.990 13.819 1.00 0.00 C ATOM 465 CD2 LEU A 32 48.775 -1.671 12.904 1.00 0.00 C ATOM 0 H LEU A 32 44.423 -2.987 11.454 1.00 0.00 H new ATOM 0 HA LEU A 32 46.007 -5.045 12.802 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.277 -3.499 11.501 1.00 0.00 H new ATOM 0 HB3 LEU A 32 46.321 -2.131 12.035 1.00 0.00 H new ATOM 0 HG LEU A 32 47.312 -2.364 14.303 1.00 0.00 H new ATOM 0 HD11 LEU A 32 49.346 -3.729 14.572 1.00 0.00 H new ATOM 0 HD12 LEU A 32 47.915 -4.730 14.229 1.00 0.00 H new ATOM 0 HD13 LEU A 32 49.102 -4.404 12.944 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.521 -1.450 13.667 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.273 -2.028 12.003 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.213 -0.766 12.673 1.00 0.00 H new ATOM 477 N ASN A 33 45.626 -4.502 15.166 1.00 0.00 N ATOM 478 CA ASN A 33 45.313 -4.254 16.560 1.00 0.00 C ATOM 479 C ASN A 33 43.889 -3.741 16.682 1.00 0.00 C ATOM 480 O ASN A 33 43.615 -2.795 17.419 1.00 0.00 O ATOM 481 CB ASN A 33 46.300 -3.238 17.133 1.00 0.00 C ATOM 482 CG ASN A 33 47.730 -3.735 17.086 1.00 0.00 C ATOM 483 OD1 ASN A 33 48.642 -3.001 16.708 1.00 0.00 O ATOM 484 ND2 ASN A 33 47.934 -4.988 17.472 1.00 0.00 N ATOM 0 H ASN A 33 46.146 -5.362 14.993 1.00 0.00 H new ATOM 0 HA ASN A 33 45.398 -5.182 17.125 1.00 0.00 H new ATOM 0 HB2 ASN A 33 46.223 -2.305 16.574 1.00 0.00 H new ATOM 0 HB3 ASN A 33 46.029 -3.014 18.165 1.00 0.00 H new ATOM 0 HD21 ASN A 33 48.877 -5.378 17.463 1.00 0.00 H new ATOM 0 HD22 ASN A 33 47.148 -5.562 17.778 1.00 0.00 H new ATOM 491 N GLN A 34 42.988 -4.354 15.927 1.00 0.00 N ATOM 492 CA GLN A 34 41.602 -3.930 15.926 1.00 0.00 C ATOM 493 C GLN A 34 41.515 -2.501 15.449 1.00 0.00 C ATOM 494 O GLN A 34 40.809 -1.682 16.028 1.00 0.00 O ATOM 495 CB GLN A 34 41.008 -4.010 17.313 1.00 0.00 C ATOM 496 CG GLN A 34 41.016 -5.411 17.901 1.00 0.00 C ATOM 497 CD GLN A 34 40.310 -5.512 19.240 1.00 0.00 C ATOM 498 OE1 GLN A 34 39.082 -5.573 19.305 1.00 0.00 O ATOM 499 NE2 GLN A 34 41.088 -5.544 20.318 1.00 0.00 N ATOM 0 H GLN A 34 43.194 -5.141 15.312 1.00 0.00 H new ATOM 0 HA GLN A 34 41.046 -4.592 15.263 1.00 0.00 H new ATOM 0 HB2 GLN A 34 41.562 -3.345 17.975 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.981 -3.645 17.281 1.00 0.00 H new ATOM 0 HG2 GLN A 34 40.541 -6.094 17.197 1.00 0.00 H new ATOM 0 HG3 GLN A 34 42.048 -5.741 18.018 1.00 0.00 H new ATOM 0 HE21 GLN A 34 42.102 -5.491 20.217 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.671 -5.622 21.246 1.00 0.00 H new ATOM 508 N LYS A 35 42.252 -2.219 14.398 1.00 0.00 N ATOM 509 CA LYS A 35 42.290 -0.887 13.815 1.00 0.00 C ATOM 510 C LYS A 35 42.579 -0.967 12.327 1.00 0.00 C ATOM 511 O LYS A 35 42.907 -2.033 11.806 1.00 0.00 O ATOM 512 CB LYS A 35 43.337 -0.012 14.505 1.00 0.00 C ATOM 513 CG LYS A 35 43.095 0.177 15.990 1.00 0.00 C ATOM 514 CD LYS A 35 44.094 1.146 16.605 1.00 0.00 C ATOM 515 CE LYS A 35 43.929 1.218 18.113 1.00 0.00 C ATOM 516 NZ LYS A 35 44.375 -0.037 18.774 1.00 0.00 N ATOM 0 H LYS A 35 42.842 -2.901 13.921 1.00 0.00 H new ATOM 0 HA LYS A 35 41.311 -0.430 13.963 1.00 0.00 H new ATOM 0 HB2 LYS A 35 44.321 -0.458 14.361 1.00 0.00 H new ATOM 0 HB3 LYS A 35 43.355 0.965 14.022 1.00 0.00 H new ATOM 0 HG2 LYS A 35 42.083 0.548 16.149 1.00 0.00 H new ATOM 0 HG3 LYS A 35 43.164 -0.786 16.495 1.00 0.00 H new ATOM 0 HD2 LYS A 35 45.109 0.830 16.362 1.00 0.00 H new ATOM 0 HD3 LYS A 35 43.957 2.137 16.173 1.00 0.00 H new ATOM 0 HE2 LYS A 35 44.503 2.059 18.502 1.00 0.00 H new ATOM 0 HE3 LYS A 35 42.883 1.406 18.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 44.376 0.095 19.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 43.726 -0.810 18.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 45.336 -0.275 18.454 1.00 0.00 H new ATOM 530 N ALA A 36 42.456 0.157 11.640 1.00 0.00 N ATOM 531 CA ALA A 36 42.707 0.184 10.210 1.00 0.00 C ATOM 532 C ALA A 36 44.180 0.379 9.911 1.00 0.00 C ATOM 533 O ALA A 36 44.713 1.482 10.053 1.00 0.00 O ATOM 534 CB ALA A 36 41.907 1.286 9.546 1.00 0.00 C ATOM 0 H ALA A 36 42.187 1.054 12.045 1.00 0.00 H new ATOM 0 HA ALA A 36 42.395 -0.780 9.808 1.00 0.00 H new ATOM 0 HB1 ALA A 36 42.110 1.288 8.475 1.00 0.00 H new ATOM 0 HB2 ALA A 36 40.844 1.115 9.713 1.00 0.00 H new ATOM 0 HB3 ALA A 36 42.191 2.249 9.971 1.00 0.00 H new ATOM 540 N GLU A 37 44.838 -0.689 9.493 1.00 0.00 N ATOM 541 CA GLU A 37 46.244 -0.621 9.171 1.00 0.00 C ATOM 542 C GLU A 37 46.454 -0.213 7.724 1.00 0.00 C ATOM 543 O GLU A 37 46.985 -0.980 6.924 1.00 0.00 O ATOM 544 CB GLU A 37 46.925 -1.953 9.402 1.00 0.00 C ATOM 545 CG GLU A 37 48.428 -1.823 9.564 1.00 0.00 C ATOM 546 CD GLU A 37 49.123 -3.139 9.833 1.00 0.00 C ATOM 547 OE1 GLU A 37 48.438 -4.180 9.862 1.00 0.00 O ATOM 548 OE2 GLU A 37 50.357 -3.124 10.021 1.00 0.00 O ATOM 0 H GLU A 37 44.417 -1.610 9.370 1.00 0.00 H new ATOM 0 HA GLU A 37 46.683 0.129 9.829 1.00 0.00 H new ATOM 0 HB2 GLU A 37 46.507 -2.420 10.294 1.00 0.00 H new ATOM 0 HB3 GLU A 37 46.710 -2.616 8.564 1.00 0.00 H new ATOM 0 HG2 GLU A 37 48.846 -1.379 8.660 1.00 0.00 H new ATOM 0 HG3 GLU A 37 48.639 -1.136 10.383 1.00 0.00 H new ATOM 555 N CYS A 38 46.018 0.984 7.392 1.00 0.00 N ATOM 556 CA CYS A 38 46.142 1.478 6.026 1.00 0.00 C ATOM 557 C CYS A 38 47.394 2.312 5.819 1.00 0.00 C ATOM 558 O CYS A 38 47.744 3.169 6.632 1.00 0.00 O ATOM 559 CB CYS A 38 44.901 2.271 5.621 1.00 0.00 C ATOM 560 SG CYS A 38 43.522 2.191 6.812 1.00 0.00 S ATOM 0 H CYS A 38 45.576 1.634 8.042 1.00 0.00 H new ATOM 0 HA CYS A 38 46.230 0.602 5.383 1.00 0.00 H new ATOM 0 HB2 CYS A 38 45.183 3.315 5.482 1.00 0.00 H new ATOM 0 HB3 CYS A 38 44.551 1.904 4.656 1.00 0.00 H new ATOM 565 N LYS A 39 48.071 2.021 4.711 1.00 0.00 N ATOM 566 CA LYS A 39 49.306 2.695 4.349 1.00 0.00 C ATOM 567 C LYS A 39 49.391 2.857 2.839 1.00 0.00 C ATOM 568 O LYS A 39 48.753 2.114 2.092 1.00 0.00 O ATOM 569 CB LYS A 39 50.467 1.862 4.850 1.00 20.00 C ATOM 570 CG LYS A 39 50.295 1.464 6.299 1.00 20.00 C ATOM 571 CD LYS A 39 51.351 0.472 6.723 1.00 20.00 C ATOM 572 CE LYS A 39 51.188 0.080 8.180 1.00 20.00 C ATOM 573 NZ LYS A 39 52.499 -0.017 8.878 1.00 20.00 N ATOM 0 H LYS A 39 47.775 1.311 4.042 1.00 0.00 H new ATOM 0 HA LYS A 39 49.336 3.687 4.800 1.00 0.00 H new ATOM 0 HB2 LYS A 39 50.562 0.966 4.237 1.00 20.00 H new ATOM 0 HB3 LYS A 39 51.393 2.425 4.736 1.00 20.00 H new ATOM 0 HG2 LYS A 39 50.350 2.350 6.931 1.00 20.00 H new ATOM 0 HG3 LYS A 39 49.306 1.030 6.444 1.00 20.00 H new ATOM 0 HD2 LYS A 39 51.290 -0.418 6.096 1.00 20.00 H new ATOM 0 HD3 LYS A 39 52.340 0.903 6.569 1.00 20.00 H new ATOM 0 HE2 LYS A 39 50.561 0.814 8.686 1.00 20.00 H new ATOM 0 HE3 LYS A 39 50.671 -0.878 8.243 1.00 20.00 H new ATOM 0 HZ1 LYS A 39 52.345 -0.287 9.870 1.00 20.00 H new ATOM 0 HZ2 LYS A 39 53.088 -0.736 8.411 1.00 20.00 H new ATOM 0 HZ3 LYS A 39 52.981 0.904 8.841 1.00 20.00 H new ATOM 587 N GLN A 40 50.173 3.825 2.391 1.00 0.00 N ATOM 588 CA GLN A 40 50.323 4.066 0.964 1.00 0.00 C ATOM 589 C GLN A 40 51.690 3.611 0.463 1.00 0.00 C ATOM 590 O GLN A 40 52.647 3.500 1.229 1.00 0.00 O ATOM 591 CB GLN A 40 50.089 5.542 0.662 1.00 0.00 C ATOM 592 CG GLN A 40 50.184 5.894 -0.811 1.00 0.00 C ATOM 593 CD GLN A 40 50.047 7.385 -1.055 1.00 0.00 C ATOM 594 OE1 GLN A 40 50.722 8.192 -0.416 1.00 0.00 O ATOM 595 NE2 GLN A 40 49.165 7.758 -1.979 1.00 0.00 N ATOM 0 H GLN A 40 50.710 4.453 2.989 1.00 0.00 H new ATOM 0 HA GLN A 40 49.575 3.477 0.433 1.00 0.00 H new ATOM 0 HB2 GLN A 40 49.103 5.825 1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 40 50.818 6.135 1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 40 51.141 5.550 -1.204 1.00 0.00 H new ATOM 0 HG3 GLN A 40 49.405 5.365 -1.360 1.00 0.00 H new ATOM 0 HE21 GLN A 40 48.627 7.054 -2.484 1.00 0.00 H new ATOM 0 HE22 GLN A 40 49.027 8.748 -2.182 1.00 0.00 H new ATOM 604 N GLU A 41 51.756 3.330 -0.833 1.00 0.00 N ATOM 605 CA GLU A 41 52.959 2.868 -1.477 1.00 0.00 C ATOM 606 C GLU A 41 53.661 3.996 -2.195 1.00 0.00 C ATOM 607 O GLU A 41 53.036 4.855 -2.814 1.00 0.00 O ATOM 608 CB GLU A 41 52.615 1.765 -2.477 1.00 0.00 C ATOM 609 CG GLU A 41 53.808 1.266 -3.274 1.00 0.00 C ATOM 610 CD GLU A 41 54.725 0.375 -2.461 1.00 0.00 C ATOM 611 OE1 GLU A 41 54.275 -0.152 -1.420 1.00 0.00 O ATOM 612 OE2 GLU A 41 55.896 0.205 -2.863 1.00 0.00 O ATOM 0 H GLU A 41 50.961 3.421 -1.465 1.00 0.00 H new ATOM 0 HA GLU A 41 53.628 2.479 -0.709 1.00 0.00 H new ATOM 0 HB2 GLU A 41 52.172 0.926 -1.940 1.00 0.00 H new ATOM 0 HB3 GLU A 41 51.858 2.137 -3.168 1.00 0.00 H new ATOM 0 HG2 GLU A 41 53.453 0.716 -4.145 1.00 0.00 H new ATOM 0 HG3 GLU A 41 54.374 2.120 -3.645 1.00 0.00 H new ATOM 619 N LYS A 42 54.965 3.954 -2.109 1.00 0.00 N ATOM 620 CA LYS A 42 55.819 4.936 -2.753 1.00 0.00 C ATOM 621 C LYS A 42 56.750 4.252 -3.732 1.00 0.00 C ATOM 622 O LYS A 42 57.465 3.314 -3.384 1.00 0.00 O ATOM 623 CB LYS A 42 56.633 5.709 -1.726 1.00 0.00 C ATOM 624 CG LYS A 42 55.792 6.534 -0.766 1.00 0.00 C ATOM 625 CD LYS A 42 56.658 7.356 0.178 1.00 0.00 C ATOM 626 CE LYS A 42 55.804 8.118 1.179 1.00 0.00 C ATOM 627 NZ LYS A 42 55.991 7.624 2.568 1.00 0.00 N ATOM 0 H LYS A 42 55.473 3.238 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 42 55.182 5.640 -3.289 1.00 0.00 H new ATOM 0 HB2 LYS A 42 57.237 5.006 -1.152 1.00 0.00 H new ATOM 0 HB3 LYS A 42 57.324 6.371 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 42 55.140 7.198 -1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 42 55.148 5.873 -0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.348 6.699 0.709 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.264 8.057 -0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 42 56.055 9.178 1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 42 54.754 8.027 0.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 55.390 8.172 3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 55.727 6.619 2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 56.988 7.734 2.844 1.00 0.00 H new ATOM 641 N CYS A 43 56.725 4.733 -4.957 1.00 0.00 N ATOM 642 CA CYS A 43 57.556 4.185 -6.019 1.00 0.00 C ATOM 643 C CYS A 43 59.038 4.430 -5.778 1.00 0.00 C ATOM 644 O CYS A 43 59.892 3.953 -6.525 1.00 0.00 O ATOM 645 CB CYS A 43 57.152 4.780 -7.358 1.00 0.00 C ATOM 646 SG CYS A 43 55.493 4.284 -7.923 1.00 0.00 S ATOM 0 H CYS A 43 56.133 5.511 -5.248 1.00 0.00 H new ATOM 0 HA CYS A 43 57.396 3.107 -6.027 1.00 0.00 H new ATOM 0 HB2 CYS A 43 57.190 5.867 -7.286 1.00 0.00 H new ATOM 0 HB3 CYS A 43 57.884 4.485 -8.110 1.00 0.00 H new ATOM 0 HG CYS A 43 55.240 4.843 -9.069 1.00 0.00 H new