USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 364 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 44 ASN : amide:sc= -0.128 K(o=-0.13,f=-1) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 140:sc= 0.291 USER MOD Single : A 15 LYS NZ :NH3+ 176:sc= 0.334 (180deg=0.329) USER MOD Single : A 16 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.056) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.15) USER MOD Single : A 23 GLN : amide:sc= -0.0575 K(o=-0.057,f=-2.4!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0114 USER MOD Single : A 26 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0962) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= -0.233 (180deg=-0.396) USER MOD Single : A 31 ASN : amide:sc= 0.631 K(o=0.63,f=-2.8) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.364 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0.355 X(o=0.36,f=-0.0068) USER MOD Single : A 52 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0227) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -10.002 -13.059 -1.096 1.00 0.00 N ATOM 98 CA CYS A 7 -10.310 -11.741 -0.558 1.00 0.00 C ATOM 99 C CYS A 7 -11.076 -10.934 -1.609 1.00 0.00 C ATOM 100 O CYS A 7 -11.257 -11.396 -2.736 1.00 0.00 O ATOM 101 CB CYS A 7 -9.004 -11.060 -0.145 1.00 0.00 C ATOM 102 SG CYS A 7 -8.049 -11.972 1.097 1.00 0.00 S ATOM 0 HA CYS A 7 -10.944 -11.817 0.325 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.385 -10.919 -1.031 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.232 -10.068 0.245 1.00 0.00 H new ATOM 107 N GLY A 8 -11.540 -9.734 -1.237 1.00 0.00 N ATOM 108 CA GLY A 8 -12.410 -8.916 -2.074 1.00 0.00 C ATOM 109 C GLY A 8 -12.145 -7.424 -1.874 1.00 0.00 C ATOM 110 O GLY A 8 -11.105 -7.059 -1.328 1.00 0.00 O ATOM 0 H GLY A 8 -11.317 -9.305 -0.339 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.257 -9.176 -3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.452 -9.135 -1.840 1.00 0.00 H new ATOM 114 N PRO A 9 -13.071 -6.557 -2.322 1.00 0.00 N ATOM 115 CA PRO A 9 -12.956 -5.107 -2.229 1.00 0.00 C ATOM 116 C PRO A 9 -12.671 -4.620 -0.807 1.00 0.00 C ATOM 117 O PRO A 9 -13.195 -5.172 0.159 1.00 0.00 O ATOM 118 CB PRO A 9 -14.289 -4.554 -2.743 1.00 0.00 C ATOM 119 CG PRO A 9 -14.755 -5.636 -3.716 1.00 0.00 C ATOM 120 CD PRO A 9 -14.284 -6.920 -3.035 1.00 0.00 C ATOM 0 HA PRO A 9 -12.109 -4.756 -2.818 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.003 -4.404 -1.933 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.163 -3.592 -3.239 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.837 -5.622 -3.851 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.309 -5.513 -4.703 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.042 -7.303 -2.351 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.090 -7.704 -3.767 1.00 0.00 H new ATOM 128 N CYS A 10 -11.837 -3.580 -0.694 1.00 0.00 N ATOM 129 CA CYS A 10 -11.446 -2.992 0.578 1.00 0.00 C ATOM 130 C CYS A 10 -12.600 -2.179 1.161 1.00 0.00 C ATOM 131 O CYS A 10 -13.246 -2.616 2.111 1.00 0.00 O ATOM 132 CB CYS A 10 -10.196 -2.126 0.379 1.00 0.00 C ATOM 133 SG CYS A 10 -8.676 -3.063 0.099 1.00 0.00 S ATOM 0 H CYS A 10 -11.412 -3.121 -1.500 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.207 -3.783 1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.360 -1.462 -0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.063 -1.495 1.257 1.00 0.00 H new ATOM 138 N SER A 11 -12.843 -0.990 0.597 1.00 0.00 N ATOM 139 CA SER A 11 -13.874 -0.071 1.052 1.00 0.00 C ATOM 140 C SER A 11 -15.193 -0.346 0.317 1.00 0.00 C ATOM 141 O SER A 11 -15.424 -1.452 -0.169 1.00 0.00 O ATOM 142 CB SER A 11 -13.367 1.365 0.858 1.00 0.00 C ATOM 143 OG SER A 11 -14.142 2.272 1.614 1.00 0.00 O ATOM 0 H SER A 11 -12.315 -0.640 -0.202 1.00 0.00 H new ATOM 0 HA SER A 11 -14.082 -0.214 2.112 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.322 1.431 1.160 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.411 1.633 -0.198 1.00 0.00 H new ATOM 0 HG SER A 11 -13.557 2.949 2.013 1.00 0.00 H new ATOM 149 N GLU A 12 -16.057 0.673 0.236 1.00 0.00 N ATOM 150 CA GLU A 12 -17.346 0.611 -0.441 1.00 0.00 C ATOM 151 C GLU A 12 -17.168 0.491 -1.956 1.00 0.00 C ATOM 152 O GLU A 12 -16.064 0.649 -2.478 1.00 0.00 O ATOM 153 CB GLU A 12 -18.147 1.881 -0.119 1.00 0.00 C ATOM 154 CG GLU A 12 -18.465 2.017 1.376 1.00 0.00 C ATOM 155 CD GLU A 12 -19.164 3.339 1.689 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.964 3.785 0.837 1.00 0.00 O ATOM 157 OE2 GLU A 12 -18.885 3.885 2.778 1.00 0.00 O ATOM 0 H GLU A 12 -15.868 1.585 0.652 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.880 -0.271 -0.089 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.583 2.754 -0.447 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -19.078 1.872 -0.685 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -19.099 1.188 1.690 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -17.542 1.949 1.952 1.00 0.00 H new ATOM 164 N ARG A 13 -18.279 0.263 -2.669 1.00 0.00 N ATOM 165 CA ARG A 13 -18.310 0.207 -4.127 1.00 0.00 C ATOM 166 C ARG A 13 -18.547 1.628 -4.651 1.00 0.00 C ATOM 167 O ARG A 13 -19.472 1.892 -5.416 1.00 0.00 O ATOM 168 CB ARG A 13 -19.404 -0.770 -4.581 1.00 0.00 C ATOM 169 CG ARG A 13 -19.094 -2.202 -4.123 1.00 0.00 C ATOM 170 CD ARG A 13 -20.168 -3.184 -4.603 1.00 0.00 C ATOM 171 NE ARG A 13 -21.492 -2.867 -4.049 1.00 0.00 N ATOM 172 CZ ARG A 13 -21.903 -3.143 -2.799 1.00 0.00 C ATOM 173 NH1 ARG A 13 -21.096 -3.761 -1.925 1.00 0.00 N ATOM 174 NH2 ARG A 13 -23.139 -2.793 -2.421 1.00 0.00 N ATOM 0 H ARG A 13 -19.191 0.111 -2.238 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.366 -0.160 -4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -20.366 -0.456 -4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.491 -0.744 -5.667 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -18.121 -2.507 -4.508 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -19.030 -2.233 -3.035 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -20.217 -3.164 -5.692 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -19.888 -4.197 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 13 -22.155 -2.398 -4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -20.153 -4.030 -2.204 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -21.425 -3.962 -0.981 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -23.759 -2.321 -3.079 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -23.460 -2.998 -1.475 1.00 0.00 H new ATOM 188 N ARG A 14 -17.671 2.532 -4.200 1.00 0.00 N ATOM 189 CA ARG A 14 -17.645 3.967 -4.439 1.00 0.00 C ATOM 190 C ARG A 14 -16.191 4.388 -4.236 1.00 0.00 C ATOM 191 O ARG A 14 -15.551 4.934 -5.134 1.00 0.00 O ATOM 192 CB ARG A 14 -18.541 4.698 -3.425 1.00 0.00 C ATOM 193 CG ARG A 14 -20.041 4.513 -3.685 1.00 0.00 C ATOM 194 CD ARG A 14 -20.890 5.149 -2.577 1.00 0.00 C ATOM 195 NE ARG A 14 -20.580 6.575 -2.392 1.00 0.00 N ATOM 196 CZ ARG A 14 -19.830 7.114 -1.413 1.00 0.00 C ATOM 197 NH1 ARG A 14 -19.286 6.365 -0.442 1.00 0.00 N ATOM 198 NH2 ARG A 14 -19.620 8.437 -1.409 1.00 0.00 N ATOM 0 H ARG A 14 -16.894 2.245 -3.605 1.00 0.00 H new ATOM 0 HA ARG A 14 -18.011 4.212 -5.436 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -18.308 4.340 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.306 5.762 -3.446 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -20.302 4.959 -4.645 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -20.270 3.450 -3.754 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -21.946 5.037 -2.821 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -20.721 4.617 -1.641 1.00 0.00 H new ATOM 0 HE ARG A 14 -20.974 7.222 -3.076 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -19.436 5.356 -0.432 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -18.722 6.804 0.286 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.026 9.020 -2.141 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.054 8.861 -0.674 1.00 0.00 H new ATOM 212 N LYS A 15 -15.684 4.087 -3.034 1.00 0.00 N ATOM 213 CA LYS A 15 -14.292 4.176 -2.626 1.00 0.00 C ATOM 214 C LYS A 15 -13.497 3.044 -3.280 1.00 0.00 C ATOM 215 O LYS A 15 -13.018 2.126 -2.619 1.00 0.00 O ATOM 216 CB LYS A 15 -14.256 4.172 -1.094 1.00 0.00 C ATOM 217 CG LYS A 15 -14.638 5.562 -0.561 1.00 0.00 C ATOM 218 CD LYS A 15 -14.717 5.605 0.970 1.00 0.00 C ATOM 219 CE LYS A 15 -16.023 4.989 1.483 1.00 0.00 C ATOM 220 NZ LYS A 15 -16.096 5.036 2.952 1.00 0.00 N ATOM 0 H LYS A 15 -16.281 3.754 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.816 5.098 -2.960 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.945 3.422 -0.707 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -13.260 3.900 -0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -13.905 6.293 -0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.601 5.856 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -13.869 5.068 1.394 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.642 6.638 1.310 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.872 5.524 1.057 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -16.097 3.955 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -17.019 4.674 3.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -15.339 4.449 3.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -15.982 6.018 3.274 1.00 0.00 H new ATOM 234 N HIS A 16 -13.344 3.150 -4.604 1.00 0.00 N ATOM 235 CA HIS A 16 -12.483 2.301 -5.414 1.00 0.00 C ATOM 236 C HIS A 16 -11.030 2.794 -5.383 1.00 0.00 C ATOM 237 O HIS A 16 -10.161 2.158 -5.977 1.00 0.00 O ATOM 238 CB HIS A 16 -13.010 2.287 -6.854 1.00 0.00 C ATOM 239 CG HIS A 16 -14.446 1.842 -6.968 1.00 0.00 C ATOM 240 ND1 HIS A 16 -15.480 2.725 -7.241 1.00 0.00 N ATOM 241 CD2 HIS A 16 -15.042 0.610 -6.850 1.00 0.00 C ATOM 242 CE1 HIS A 16 -16.611 2.004 -7.308 1.00 0.00 C ATOM 243 NE2 HIS A 16 -16.413 0.706 -7.071 1.00 0.00 N ATOM 0 H HIS A 16 -13.835 3.855 -5.154 1.00 0.00 H new ATOM 0 HA HIS A 16 -12.496 1.291 -5.005 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.914 3.287 -7.277 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.385 1.626 -7.454 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -14.519 -0.306 -6.618 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -17.578 2.430 -7.530 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -17.106 -0.043 -7.055 1.00 0.00 H new ATOM 251 N LEU A 17 -10.755 3.912 -4.694 1.00 0.00 N ATOM 252 CA LEU A 17 -9.444 4.537 -4.590 1.00 0.00 C ATOM 253 C LEU A 17 -8.658 3.855 -3.464 1.00 0.00 C ATOM 254 O LEU A 17 -8.092 4.512 -2.591 1.00 0.00 O ATOM 255 CB LEU A 17 -9.619 6.042 -4.331 1.00 0.00 C ATOM 256 CG LEU A 17 -10.216 6.832 -5.511 1.00 0.00 C ATOM 257 CD1 LEU A 17 -11.703 6.549 -5.773 1.00 0.00 C ATOM 258 CD2 LEU A 17 -10.055 8.324 -5.206 1.00 0.00 C ATOM 0 H LEU A 17 -11.473 4.419 -4.177 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.884 4.420 -5.518 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -10.261 6.175 -3.460 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.648 6.469 -4.079 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.680 6.519 -6.407 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -12.043 7.146 -6.619 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -11.838 5.491 -5.997 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -12.284 6.810 -4.889 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.470 8.910 -6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.583 8.566 -4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.997 8.560 -5.091 1.00 0.00 H new ATOM 270 N PHE A 18 -8.649 2.520 -3.496 1.00 0.00 N ATOM 271 CA PHE A 18 -8.079 1.644 -2.491 1.00 0.00 C ATOM 272 C PHE A 18 -7.403 0.474 -3.203 1.00 0.00 C ATOM 273 O PHE A 18 -7.824 0.075 -4.288 1.00 0.00 O ATOM 274 CB PHE A 18 -9.179 1.146 -1.542 1.00 0.00 C ATOM 275 CG PHE A 18 -9.626 2.132 -0.472 1.00 0.00 C ATOM 276 CD1 PHE A 18 -10.449 3.234 -0.791 1.00 0.00 C ATOM 277 CD2 PHE A 18 -9.255 1.912 0.871 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.813 4.152 0.209 1.00 0.00 C ATOM 279 CE2 PHE A 18 -9.713 2.775 1.882 1.00 0.00 C ATOM 280 CZ PHE A 18 -10.489 3.899 1.551 1.00 0.00 C ATOM 0 H PHE A 18 -9.064 2.001 -4.270 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.343 2.181 -1.893 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.048 0.867 -2.138 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.825 0.240 -1.050 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.799 3.372 -1.803 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -8.617 1.078 1.123 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.344 5.055 -0.056 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.468 2.574 2.914 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.835 4.566 2.327 1.00 0.00 H new ATOM 290 N VAL A 19 -6.351 -0.061 -2.577 1.00 0.00 N ATOM 291 CA VAL A 19 -5.561 -1.185 -3.055 1.00 0.00 C ATOM 292 C VAL A 19 -5.446 -2.218 -1.934 1.00 0.00 C ATOM 293 O VAL A 19 -5.503 -1.863 -0.756 1.00 0.00 O ATOM 294 CB VAL A 19 -4.179 -0.708 -3.542 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.316 0.163 -4.797 1.00 0.00 C ATOM 296 CG2 VAL A 19 -3.400 0.070 -2.471 1.00 0.00 C ATOM 0 H VAL A 19 -6.017 0.298 -1.683 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.052 -1.651 -3.909 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.614 -1.611 -3.772 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.328 0.489 -5.123 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.788 -0.415 -5.591 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.929 1.035 -4.569 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.436 0.379 -2.875 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.969 0.952 -2.176 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.242 -0.568 -1.601 1.00 0.00 H new ATOM 306 N GLN A 20 -5.296 -3.493 -2.315 1.00 0.00 N ATOM 307 CA GLN A 20 -5.244 -4.631 -1.408 1.00 0.00 C ATOM 308 C GLN A 20 -3.947 -5.405 -1.634 1.00 0.00 C ATOM 309 O GLN A 20 -3.562 -5.642 -2.778 1.00 0.00 O ATOM 310 CB GLN A 20 -6.472 -5.518 -1.651 1.00 0.00 C ATOM 311 CG GLN A 20 -6.527 -6.665 -0.639 1.00 0.00 C ATOM 312 CD GLN A 20 -7.923 -7.270 -0.546 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.677 -6.947 0.368 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.274 -8.148 -1.487 1.00 0.00 N ATOM 0 H GLN A 20 -5.205 -3.762 -3.295 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.259 -4.293 -0.372 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.379 -4.918 -1.576 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.439 -5.922 -2.663 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -5.814 -7.438 -0.926 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.223 -6.300 0.342 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.618 -8.389 -2.230 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.199 -8.578 -1.464 1.00 0.00 H new ATOM 323 N ASP A 21 -3.279 -5.799 -0.543 1.00 0.00 N ATOM 324 CA ASP A 21 -2.034 -6.551 -0.592 1.00 0.00 C ATOM 325 C ASP A 21 -2.300 -7.954 -1.160 1.00 0.00 C ATOM 326 O ASP A 21 -3.114 -8.677 -0.587 1.00 0.00 O ATOM 327 CB ASP A 21 -1.435 -6.639 0.815 1.00 0.00 C ATOM 328 CG ASP A 21 -0.056 -7.294 0.794 1.00 0.00 C ATOM 329 OD1 ASP A 21 -0.014 -8.542 0.726 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.936 -6.535 0.841 1.00 0.00 O ATOM 0 H ASP A 21 -3.597 -5.599 0.405 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.322 -6.044 -1.243 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.358 -5.639 1.242 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.101 -7.211 1.461 1.00 0.00 H new ATOM 335 N PRO A 22 -1.636 -8.359 -2.258 1.00 0.00 N ATOM 336 CA PRO A 22 -1.811 -9.665 -2.888 1.00 0.00 C ATOM 337 C PRO A 22 -1.720 -10.873 -1.949 1.00 0.00 C ATOM 338 O PRO A 22 -2.364 -11.885 -2.213 1.00 0.00 O ATOM 339 CB PRO A 22 -0.725 -9.746 -3.964 1.00 0.00 C ATOM 340 CG PRO A 22 -0.543 -8.290 -4.373 1.00 0.00 C ATOM 341 CD PRO A 22 -0.716 -7.551 -3.047 1.00 0.00 C ATOM 0 HA PRO A 22 -2.827 -9.726 -3.278 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.198 -10.175 -3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.035 -10.366 -4.805 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.438 -8.111 -4.812 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.283 -7.980 -5.110 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.240 -7.436 -2.536 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.114 -6.549 -3.207 1.00 0.00 H new ATOM 349 N GLN A 23 -0.913 -10.787 -0.883 1.00 0.00 N ATOM 350 CA GLN A 23 -0.604 -11.911 -0.008 1.00 0.00 C ATOM 351 C GLN A 23 -1.440 -11.879 1.273 1.00 0.00 C ATOM 352 O GLN A 23 -2.034 -12.892 1.639 1.00 0.00 O ATOM 353 CB GLN A 23 0.898 -11.922 0.317 1.00 0.00 C ATOM 354 CG GLN A 23 1.786 -11.873 -0.935 1.00 0.00 C ATOM 355 CD GLN A 23 1.415 -12.940 -1.962 1.00 0.00 C ATOM 356 OE1 GLN A 23 0.931 -12.621 -3.045 1.00 0.00 O ATOM 357 NE2 GLN A 23 1.634 -14.213 -1.627 1.00 0.00 N ATOM 0 H GLN A 23 -0.453 -9.920 -0.606 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.861 -12.831 -0.534 1.00 0.00 H new ATOM 0 HB2 GLN A 23 1.132 -11.069 0.955 1.00 0.00 H new ATOM 0 HB3 GLN A 23 1.134 -12.821 0.887 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.705 -10.888 -1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 23 2.828 -12.003 -0.642 1.00 0.00 H new ATOM 0 HE21 GLN A 23 2.038 -14.439 -0.718 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.398 -14.960 -2.280 1.00 0.00 H new ATOM 366 N THR A 24 -1.479 -10.731 1.961 1.00 0.00 N ATOM 367 CA THR A 24 -2.055 -10.607 3.297 1.00 0.00 C ATOM 368 C THR A 24 -3.477 -10.041 3.268 1.00 0.00 C ATOM 369 O THR A 24 -4.193 -10.161 4.260 1.00 0.00 O ATOM 370 CB THR A 24 -1.161 -9.705 4.162 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.109 -8.403 3.617 1.00 0.00 O ATOM 372 CG2 THR A 24 0.261 -10.263 4.290 1.00 0.00 C ATOM 0 H THR A 24 -1.106 -9.854 1.597 1.00 0.00 H new ATOM 0 HA THR A 24 -2.109 -11.609 3.723 1.00 0.00 H new ATOM 0 HB THR A 24 -1.602 -9.671 5.158 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.538 -7.837 4.177 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.860 -9.595 4.909 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.224 -11.250 4.751 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.712 -10.341 3.301 1.00 0.00 H new ATOM 380 N CYS A 25 -3.878 -9.413 2.155 1.00 0.00 N ATOM 381 CA CYS A 25 -5.147 -8.711 2.002 1.00 0.00 C ATOM 382 C CYS A 25 -5.264 -7.493 2.922 1.00 0.00 C ATOM 383 O CYS A 25 -6.370 -7.011 3.164 1.00 0.00 O ATOM 384 CB CYS A 25 -6.344 -9.663 2.108 1.00 0.00 C ATOM 385 SG CYS A 25 -6.211 -11.087 1.005 1.00 0.00 S ATOM 0 H CYS A 25 -3.305 -9.382 1.312 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.164 -8.310 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.433 -10.014 3.136 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.258 -9.116 1.878 1.00 0.00 H new ATOM 390 N LYS A 26 -4.130 -6.973 3.411 1.00 0.00 N ATOM 391 CA LYS A 26 -4.082 -5.702 4.112 1.00 0.00 C ATOM 392 C LYS A 26 -4.423 -4.600 3.111 1.00 0.00 C ATOM 393 O LYS A 26 -3.851 -4.563 2.022 1.00 0.00 O ATOM 394 CB LYS A 26 -2.684 -5.500 4.713 1.00 0.00 C ATOM 395 CG LYS A 26 -2.584 -4.165 5.461 1.00 0.00 C ATOM 396 CD LYS A 26 -1.192 -3.999 6.080 1.00 0.00 C ATOM 397 CE LYS A 26 -1.067 -2.677 6.846 1.00 0.00 C ATOM 398 NZ LYS A 26 -1.197 -1.507 5.959 1.00 0.00 N ATOM 0 H LYS A 26 -3.222 -7.431 3.326 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.800 -5.678 4.931 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.458 -6.319 5.396 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.937 -5.531 3.920 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.784 -3.342 4.775 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.343 -4.121 6.242 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.992 -4.831 6.755 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.437 -4.037 5.294 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.835 -2.632 7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.102 -2.642 7.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.956 -0.643 6.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.551 -1.611 5.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.176 -1.440 5.614 1.00 0.00 H new ATOM 412 N CYS A 27 -5.349 -3.709 3.480 1.00 0.00 N ATOM 413 CA CYS A 27 -5.811 -2.639 2.611 1.00 0.00 C ATOM 414 C CYS A 27 -5.116 -1.331 2.959 1.00 0.00 C ATOM 415 O CYS A 27 -4.829 -1.053 4.122 1.00 0.00 O ATOM 416 CB CYS A 27 -7.325 -2.473 2.728 1.00 0.00 C ATOM 417 SG CYS A 27 -8.261 -3.816 1.956 1.00 0.00 S ATOM 0 H CYS A 27 -5.797 -3.716 4.396 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.564 -2.904 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.595 -2.412 3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.615 -1.528 2.269 1.00 0.00 H new ATOM 422 N SER A 28 -4.857 -0.536 1.919 1.00 0.00 N ATOM 423 CA SER A 28 -4.372 0.829 2.009 1.00 0.00 C ATOM 424 C SER A 28 -5.080 1.649 0.934 1.00 0.00 C ATOM 425 O SER A 28 -5.534 1.095 -0.065 1.00 0.00 O ATOM 426 CB SER A 28 -2.852 0.857 1.812 1.00 0.00 C ATOM 427 OG SER A 28 -2.209 0.146 2.849 1.00 0.00 O ATOM 0 H SER A 28 -4.987 -0.845 0.956 1.00 0.00 H new ATOM 0 HA SER A 28 -4.584 1.251 2.991 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.596 0.418 0.848 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.500 1.888 1.796 1.00 0.00 H new ATOM 0 HG SER A 28 -1.239 0.171 2.710 1.00 0.00 H new ATOM 433 N CYS A 29 -5.168 2.968 1.123 1.00 0.00 N ATOM 434 CA CYS A 29 -5.661 3.859 0.083 1.00 0.00 C ATOM 435 C CYS A 29 -4.661 3.946 -1.069 1.00 0.00 C ATOM 436 O CYS A 29 -3.451 3.890 -0.859 1.00 0.00 O ATOM 437 CB CYS A 29 -5.957 5.249 0.644 1.00 0.00 C ATOM 438 SG CYS A 29 -7.543 5.342 1.498 1.00 0.00 S ATOM 0 H CYS A 29 -4.903 3.438 1.989 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.594 3.445 -0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.162 5.533 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.946 5.973 -0.171 1.00 0.00 H new ATOM 443 N LYS A 30 -5.188 4.097 -2.288 1.00 0.00 N ATOM 444 CA LYS A 30 -4.409 4.359 -3.488 1.00 0.00 C ATOM 445 C LYS A 30 -3.719 5.718 -3.354 1.00 0.00 C ATOM 446 O LYS A 30 -2.526 5.846 -3.625 1.00 0.00 O ATOM 447 CB LYS A 30 -5.355 4.328 -4.696 1.00 0.00 C ATOM 448 CG LYS A 30 -4.607 4.480 -6.029 1.00 0.00 C ATOM 449 CD LYS A 30 -5.571 4.507 -7.225 1.00 0.00 C ATOM 450 CE LYS A 30 -5.989 5.923 -7.648 1.00 0.00 C ATOM 451 NZ LYS A 30 -6.666 6.666 -6.571 1.00 0.00 N ATOM 0 H LYS A 30 -6.191 4.038 -2.465 1.00 0.00 H new ATOM 0 HA LYS A 30 -3.637 3.602 -3.626 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -5.907 3.388 -4.697 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.088 5.129 -4.601 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.021 5.399 -6.014 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.904 3.655 -6.147 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.099 4.008 -8.072 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -6.464 3.934 -6.974 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -5.106 6.477 -7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -6.652 5.858 -8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.059 7.550 -6.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.435 6.086 -6.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.982 6.888 -5.819 1.00 0.00 H new ATOM 465 N ASN A 31 -4.488 6.726 -2.929 1.00 0.00 N ATOM 466 CA ASN A 31 -4.026 8.083 -2.694 1.00 0.00 C ATOM 467 C ASN A 31 -3.432 8.183 -1.287 1.00 0.00 C ATOM 468 O ASN A 31 -3.900 7.506 -0.372 1.00 0.00 O ATOM 469 CB ASN A 31 -5.215 9.025 -2.898 1.00 0.00 C ATOM 470 CG ASN A 31 -4.867 10.506 -2.791 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.709 10.906 -2.888 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.897 11.326 -2.590 1.00 0.00 N ATOM 0 H ASN A 31 -5.482 6.607 -2.735 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.237 8.366 -3.391 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.649 8.836 -3.880 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.981 8.789 -2.159 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.741 12.331 -2.510 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.842 10.949 -2.516 1.00 0.00 H new ATOM 479 N THR A 32 -2.391 9.010 -1.123 1.00 0.00 N ATOM 480 CA THR A 32 -1.600 9.098 0.100 1.00 0.00 C ATOM 481 C THR A 32 -1.352 10.554 0.494 1.00 0.00 C ATOM 482 O THR A 32 -1.474 11.463 -0.326 1.00 0.00 O ATOM 483 CB THR A 32 -0.260 8.366 -0.083 1.00 0.00 C ATOM 484 OG1 THR A 32 0.503 8.984 -1.100 1.00 0.00 O ATOM 485 CG2 THR A 32 -0.453 6.883 -0.417 1.00 0.00 C ATOM 0 H THR A 32 -2.073 9.647 -1.854 1.00 0.00 H new ATOM 0 HA THR A 32 -2.163 8.621 0.902 1.00 0.00 H new ATOM 0 HB THR A 32 0.271 8.429 0.867 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.354 8.509 -1.205 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.520 6.407 -0.537 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.998 6.396 0.392 1.00 0.00 H new ATOM 0 HG23 THR A 32 -1.019 6.789 -1.344 1.00 0.00 H new ATOM 493 N ASP A 33 -0.974 10.761 1.762 1.00 0.00 N ATOM 494 CA ASP A 33 -0.530 12.048 2.279 1.00 0.00 C ATOM 495 C ASP A 33 0.693 12.549 1.511 1.00 0.00 C ATOM 496 O ASP A 33 0.797 13.743 1.253 1.00 0.00 O ATOM 497 CB ASP A 33 -0.247 11.945 3.783 1.00 0.00 C ATOM 498 CG ASP A 33 0.909 10.997 4.096 1.00 0.00 C ATOM 499 OD1 ASP A 33 0.672 9.771 4.029 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.010 11.513 4.389 1.00 0.00 O ATOM 0 H ASP A 33 -0.971 10.021 2.464 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.326 12.778 2.135 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.017 12.936 4.175 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.145 11.600 4.296 1.00 0.00 H new ATOM 505 N SER A 34 1.605 11.643 1.138 1.00 0.00 N ATOM 506 CA SER A 34 2.796 11.956 0.364 1.00 0.00 C ATOM 507 C SER A 34 2.420 12.501 -1.016 1.00 0.00 C ATOM 508 O SER A 34 2.933 13.538 -1.431 1.00 0.00 O ATOM 509 CB SER A 34 3.665 10.700 0.244 1.00 0.00 C ATOM 510 OG SER A 34 3.930 10.172 1.527 1.00 0.00 O ATOM 0 H SER A 34 1.527 10.654 1.374 1.00 0.00 H new ATOM 0 HA SER A 34 3.365 12.732 0.876 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.158 9.954 -0.368 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.601 10.942 -0.259 1.00 0.00 H new ATOM 0 HG SER A 34 4.484 9.368 1.442 1.00 0.00 H new ATOM 516 N ARG A 35 1.518 11.802 -1.716 1.00 0.00 N ATOM 517 CA ARG A 35 1.003 12.199 -3.021 1.00 0.00 C ATOM 518 C ARG A 35 0.356 13.584 -2.953 1.00 0.00 C ATOM 519 O ARG A 35 0.644 14.435 -3.793 1.00 0.00 O ATOM 520 CB ARG A 35 0.031 11.118 -3.508 1.00 0.00 C ATOM 521 CG ARG A 35 -0.767 11.495 -4.761 1.00 0.00 C ATOM 522 CD ARG A 35 -1.509 10.249 -5.255 1.00 0.00 C ATOM 523 NE ARG A 35 -2.689 10.594 -6.056 1.00 0.00 N ATOM 524 CZ ARG A 35 -3.619 9.712 -6.462 1.00 0.00 C ATOM 525 NH1 ARG A 35 -3.507 8.409 -6.168 1.00 0.00 N ATOM 526 NH2 ARG A 35 -4.671 10.141 -7.172 1.00 0.00 N ATOM 0 H ARG A 35 1.120 10.926 -1.378 1.00 0.00 H new ATOM 0 HA ARG A 35 1.817 12.283 -3.741 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.594 10.207 -3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.668 10.887 -2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.474 12.293 -4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.100 11.871 -5.536 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.832 9.637 -5.851 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.815 9.646 -4.400 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.812 11.571 -6.323 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.708 8.075 -5.629 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -4.221 7.752 -6.483 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.762 11.131 -7.401 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.381 9.478 -7.484 1.00 0.00 H new ATOM 540 N CYS A 36 -0.505 13.818 -1.956 1.00 0.00 N ATOM 541 CA CYS A 36 -1.141 15.115 -1.765 1.00 0.00 C ATOM 542 C CYS A 36 -0.103 16.202 -1.470 1.00 0.00 C ATOM 543 O CYS A 36 -0.158 17.274 -2.065 1.00 0.00 O ATOM 544 CB CYS A 36 -2.195 15.036 -0.655 1.00 0.00 C ATOM 545 SG CYS A 36 -3.578 13.906 -0.959 1.00 0.00 S ATOM 0 H CYS A 36 -0.775 13.116 -1.267 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.644 15.389 -2.692 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.701 14.735 0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.597 16.036 -0.490 1.00 0.00 H new ATOM 550 N LYS A 37 0.842 15.924 -0.565 1.00 0.00 N ATOM 551 CA LYS A 37 1.887 16.848 -0.138 1.00 0.00 C ATOM 552 C LYS A 37 2.788 17.260 -1.302 1.00 0.00 C ATOM 553 O LYS A 37 3.188 18.420 -1.375 1.00 0.00 O ATOM 554 CB LYS A 37 2.673 16.219 1.018 1.00 0.00 C ATOM 555 CG LYS A 37 3.718 17.177 1.602 1.00 0.00 C ATOM 556 CD LYS A 37 4.240 16.690 2.960 1.00 0.00 C ATOM 557 CE LYS A 37 4.909 15.313 2.876 1.00 0.00 C ATOM 558 NZ LYS A 37 5.486 14.922 4.172 1.00 0.00 N ATOM 0 H LYS A 37 0.898 15.019 -0.097 1.00 0.00 H new ATOM 0 HA LYS A 37 1.428 17.770 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.980 15.918 1.804 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.169 15.314 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.551 17.275 0.906 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.279 18.168 1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.955 17.414 3.351 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.413 16.645 3.668 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.177 14.569 2.561 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.691 15.331 2.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 5.932 13.986 4.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.201 15.621 4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.734 14.882 4.889 1.00 0.00 H new ATOM 572 N ALA A 38 3.090 16.332 -2.219 1.00 0.00 N ATOM 573 CA ALA A 38 3.819 16.635 -3.444 1.00 0.00 C ATOM 574 C ALA A 38 3.107 17.723 -4.256 1.00 0.00 C ATOM 575 O ALA A 38 3.769 18.573 -4.850 1.00 0.00 O ATOM 576 CB ALA A 38 4.005 15.361 -4.272 1.00 0.00 C ATOM 0 H ALA A 38 2.832 15.349 -2.126 1.00 0.00 H new ATOM 0 HA ALA A 38 4.803 17.020 -3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.551 15.597 -5.186 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.567 14.629 -3.692 1.00 0.00 H new ATOM 0 HB3 ALA A 38 3.029 14.948 -4.529 1.00 0.00 H new ATOM 582 N ARG A 39 1.766 17.711 -4.258 1.00 0.00 N ATOM 583 CA ARG A 39 0.946 18.723 -4.913 1.00 0.00 C ATOM 584 C ARG A 39 0.414 19.768 -3.920 1.00 0.00 C ATOM 585 O ARG A 39 -0.591 20.421 -4.191 1.00 0.00 O ATOM 586 CB ARG A 39 -0.154 18.046 -5.732 1.00 0.00 C ATOM 587 CG ARG A 39 -0.573 18.835 -6.984 1.00 0.00 C ATOM 588 CD ARG A 39 0.254 18.466 -8.225 1.00 0.00 C ATOM 589 NE ARG A 39 1.691 18.721 -8.052 1.00 0.00 N ATOM 590 CZ ARG A 39 2.289 19.922 -8.133 1.00 0.00 C ATOM 591 NH1 ARG A 39 1.588 21.026 -8.427 1.00 0.00 N ATOM 592 NH2 ARG A 39 3.606 20.016 -7.908 1.00 0.00 N ATOM 0 H ARG A 39 1.219 16.984 -3.796 1.00 0.00 H new ATOM 0 HA ARG A 39 1.569 19.288 -5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.189 17.057 -6.036 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.028 17.899 -5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.628 18.651 -7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.468 19.902 -6.787 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.103 17.412 -8.456 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -0.110 19.035 -9.080 1.00 0.00 H new ATOM 0 HE ARG A 39 2.286 17.917 -7.853 1.00 0.00 H new ATOM 0 HH11 ARG A 39 0.584 20.963 -8.594 1.00 0.00 H new ATOM 0 HH12 ARG A 39 2.059 21.929 -8.484 1.00 0.00 H new ATOM 0 HH21 ARG A 39 4.145 19.181 -7.678 1.00 0.00 H new ATOM 0 HH22 ARG A 39 4.070 20.922 -7.967 1.00 0.00 H new ATOM 606 N GLN A 40 1.108 19.945 -2.787 1.00 0.00 N ATOM 607 CA GLN A 40 0.882 21.003 -1.810 1.00 0.00 C ATOM 608 C GLN A 40 -0.521 20.955 -1.189 1.00 0.00 C ATOM 609 O GLN A 40 -1.157 21.991 -1.006 1.00 0.00 O ATOM 610 CB GLN A 40 1.211 22.377 -2.423 1.00 0.00 C ATOM 611 CG GLN A 40 2.521 22.402 -3.227 1.00 0.00 C ATOM 612 CD GLN A 40 3.707 21.853 -2.436 1.00 0.00 C ATOM 613 OE1 GLN A 40 4.074 22.407 -1.403 1.00 0.00 O ATOM 614 NE2 GLN A 40 4.312 20.762 -2.913 1.00 0.00 N ATOM 0 H GLN A 40 1.873 19.325 -2.521 1.00 0.00 H new ATOM 0 HA GLN A 40 1.566 20.834 -0.978 1.00 0.00 H new ATOM 0 HB2 GLN A 40 0.391 22.679 -3.074 1.00 0.00 H new ATOM 0 HB3 GLN A 40 1.272 23.115 -1.624 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.395 21.817 -4.138 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.736 23.426 -3.533 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.979 20.329 -3.774 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.107 20.361 -2.416 1.00 0.00 H new ATOM 623 N LEU A 41 -0.990 19.747 -0.856 1.00 0.00 N ATOM 624 CA LEU A 41 -2.263 19.473 -0.198 1.00 0.00 C ATOM 625 C LEU A 41 -2.031 18.388 0.861 1.00 0.00 C ATOM 626 O LEU A 41 -0.911 17.908 1.012 1.00 0.00 O ATOM 627 CB LEU A 41 -3.289 19.005 -1.245 1.00 0.00 C ATOM 628 CG LEU A 41 -3.654 20.054 -2.309 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.505 19.393 -3.400 1.00 0.00 C ATOM 630 CD2 LEU A 41 -4.435 21.237 -1.724 1.00 0.00 C ATOM 0 H LEU A 41 -0.463 18.896 -1.050 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.652 20.371 0.283 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.896 18.121 -1.747 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.200 18.700 -0.729 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.720 20.440 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.766 20.133 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.939 18.585 -3.863 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.416 18.990 -2.957 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.667 21.948 -2.517 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.362 20.876 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.832 21.729 -0.961 1.00 0.00 H new ATOM 642 N GLU A 42 -3.078 17.983 1.591 1.00 0.00 N ATOM 643 CA GLU A 42 -3.021 16.861 2.524 1.00 0.00 C ATOM 644 C GLU A 42 -4.248 15.971 2.338 1.00 0.00 C ATOM 645 O GLU A 42 -5.277 16.419 1.841 1.00 0.00 O ATOM 646 CB GLU A 42 -2.906 17.358 3.972 1.00 0.00 C ATOM 647 CG GLU A 42 -1.570 18.060 4.262 1.00 0.00 C ATOM 648 CD GLU A 42 -0.347 17.168 4.035 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.457 15.953 4.311 1.00 0.00 O ATOM 650 OE2 GLU A 42 0.683 17.721 3.593 1.00 0.00 O ATOM 0 H GLU A 42 -3.993 18.431 1.547 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.130 16.270 2.312 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.725 18.047 4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.021 16.513 4.651 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.488 18.943 3.628 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.569 18.408 5.295 1.00 0.00 H new ATOM 657 N LEU A 43 -4.118 14.698 2.724 1.00 0.00 N ATOM 658 CA LEU A 43 -5.104 13.659 2.470 1.00 0.00 C ATOM 659 C LEU A 43 -6.212 13.668 3.524 1.00 0.00 C ATOM 660 O LEU A 43 -5.928 13.712 4.720 1.00 0.00 O ATOM 661 CB LEU A 43 -4.382 12.303 2.498 1.00 0.00 C ATOM 662 CG LEU A 43 -5.260 11.107 2.089 1.00 0.00 C ATOM 663 CD1 LEU A 43 -5.327 10.991 0.563 1.00 0.00 C ATOM 664 CD2 LEU A 43 -4.684 9.820 2.687 1.00 0.00 C ATOM 0 H LEU A 43 -3.302 14.360 3.234 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.569 13.838 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.520 12.350 1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.999 12.130 3.504 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.270 11.262 2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.952 10.140 0.290 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.754 11.903 0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.323 10.846 0.165 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.306 8.974 2.397 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.670 9.669 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.665 9.901 3.774 1.00 0.00 H new ATOM 676 N ASN A 44 -7.470 13.586 3.074 1.00 0.00 N ATOM 677 CA ASN A 44 -8.613 13.317 3.933 1.00 0.00 C ATOM 678 C ASN A 44 -8.736 11.797 3.947 1.00 0.00 C ATOM 679 O ASN A 44 -9.215 11.222 2.977 1.00 0.00 O ATOM 680 CB ASN A 44 -9.890 13.955 3.364 1.00 0.00 C ATOM 681 CG ASN A 44 -11.154 13.478 4.087 1.00 0.00 C ATOM 682 OD1 ASN A 44 -11.096 12.978 5.208 1.00 0.00 O ATOM 683 ND2 ASN A 44 -12.310 13.627 3.440 1.00 0.00 N ATOM 0 H ASN A 44 -7.718 13.707 2.092 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.481 13.733 4.932 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.817 15.040 3.443 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.970 13.717 2.303 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -13.181 13.322 3.875 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.324 14.046 2.510 1.00 0.00 H new ATOM 690 N GLU A 45 -8.294 11.151 5.031 1.00 0.00 N ATOM 691 CA GLU A 45 -8.189 9.699 5.136 1.00 0.00 C ATOM 692 C GLU A 45 -9.519 8.948 4.970 1.00 0.00 C ATOM 693 O GLU A 45 -9.505 7.730 4.805 1.00 0.00 O ATOM 694 CB GLU A 45 -7.508 9.332 6.462 1.00 0.00 C ATOM 695 CG GLU A 45 -8.334 9.755 7.684 1.00 0.00 C ATOM 696 CD GLU A 45 -7.625 9.378 8.981 1.00 0.00 C ATOM 697 OE1 GLU A 45 -6.829 10.215 9.459 1.00 0.00 O ATOM 698 OE2 GLU A 45 -7.889 8.258 9.470 1.00 0.00 O ATOM 0 H GLU A 45 -7.994 11.637 5.876 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.580 9.370 4.294 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.341 8.255 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.528 9.808 6.507 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.503 10.831 7.658 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.313 9.277 7.649 1.00 0.00 H new ATOM 705 N ARG A 46 -10.658 9.650 5.012 1.00 0.00 N ATOM 706 CA ARG A 46 -11.979 9.043 4.948 1.00 0.00 C ATOM 707 C ARG A 46 -12.319 8.696 3.499 1.00 0.00 C ATOM 708 O ARG A 46 -12.659 7.555 3.194 1.00 0.00 O ATOM 709 CB ARG A 46 -13.013 10.018 5.524 1.00 0.00 C ATOM 710 CG ARG A 46 -12.686 10.399 6.973 1.00 0.00 C ATOM 711 CD ARG A 46 -13.728 11.378 7.520 1.00 0.00 C ATOM 712 NE ARG A 46 -13.361 11.852 8.861 1.00 0.00 N ATOM 713 CZ ARG A 46 -13.521 11.161 10.003 1.00 0.00 C ATOM 714 NH1 ARG A 46 -14.053 9.931 10.000 1.00 0.00 N ATOM 715 NH2 ARG A 46 -13.141 11.712 11.164 1.00 0.00 N ATOM 0 H ARG A 46 -10.681 10.667 5.092 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.991 8.125 5.536 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -13.047 10.918 4.910 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -14.004 9.565 5.481 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.660 9.503 7.593 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.695 10.850 7.022 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.822 12.228 6.844 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.703 10.892 7.558 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.951 12.783 8.932 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -14.344 9.504 9.121 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -14.166 9.422 10.877 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.735 12.647 11.176 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -13.258 11.196 12.036 1.00 0.00 H new ATOM 729 N THR A 47 -12.220 9.692 2.611 1.00 0.00 N ATOM 730 CA THR A 47 -12.483 9.553 1.182 1.00 0.00 C ATOM 731 C THR A 47 -11.214 9.164 0.420 1.00 0.00 C ATOM 732 O THR A 47 -11.295 8.571 -0.654 1.00 0.00 O ATOM 733 CB THR A 47 -13.019 10.885 0.639 1.00 0.00 C ATOM 734 OG1 THR A 47 -12.072 11.914 0.849 1.00 0.00 O ATOM 735 CG2 THR A 47 -14.340 11.277 1.307 1.00 0.00 C ATOM 0 H THR A 47 -11.948 10.638 2.877 1.00 0.00 H new ATOM 0 HA THR A 47 -13.220 8.762 1.040 1.00 0.00 H new ATOM 0 HB THR A 47 -13.197 10.753 -0.428 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.423 12.759 0.498 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.688 12.225 0.897 1.00 0.00 H new ATOM 0 HG22 THR A 47 -15.086 10.505 1.119 1.00 0.00 H new ATOM 0 HG23 THR A 47 -14.188 11.381 2.381 1.00 0.00 H new ATOM 743 N CYS A 48 -10.053 9.528 0.975 1.00 0.00 N ATOM 744 CA CYS A 48 -8.744 9.465 0.353 1.00 0.00 C ATOM 745 C CYS A 48 -8.712 10.332 -0.904 1.00 0.00 C ATOM 746 O CYS A 48 -8.404 9.875 -2.004 1.00 0.00 O ATOM 747 CB CYS A 48 -8.257 8.021 0.213 1.00 0.00 C ATOM 748 SG CYS A 48 -7.809 7.336 1.831 1.00 0.00 S ATOM 0 H CYS A 48 -10.009 9.895 1.926 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.990 9.910 1.003 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.037 7.411 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.395 7.986 -0.454 1.00 0.00 H new ATOM 753 N ARG A 49 -9.022 11.617 -0.691 1.00 0.00 N ATOM 754 CA ARG A 49 -8.893 12.705 -1.647 1.00 0.00 C ATOM 755 C ARG A 49 -8.063 13.815 -1.007 1.00 0.00 C ATOM 756 O ARG A 49 -8.013 13.927 0.218 1.00 0.00 O ATOM 757 CB ARG A 49 -10.281 13.219 -2.057 1.00 0.00 C ATOM 758 CG ARG A 49 -11.144 12.192 -2.810 1.00 0.00 C ATOM 759 CD ARG A 49 -10.732 12.012 -4.278 1.00 0.00 C ATOM 760 NE ARG A 49 -9.447 11.314 -4.410 1.00 0.00 N ATOM 761 CZ ARG A 49 -8.589 11.438 -5.436 1.00 0.00 C ATOM 762 NH1 ARG A 49 -8.892 12.179 -6.512 1.00 0.00 N ATOM 763 NH2 ARG A 49 -7.409 10.809 -5.382 1.00 0.00 N ATOM 0 H ARG A 49 -9.389 11.935 0.206 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.393 12.355 -2.550 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.816 13.538 -1.162 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.157 14.101 -2.685 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.079 11.230 -2.301 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.187 12.505 -2.768 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.504 11.451 -4.805 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.664 12.989 -4.757 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.183 10.679 -3.657 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -9.789 12.662 -6.562 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.226 12.259 -7.280 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.170 10.243 -4.568 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -6.749 10.896 -6.155 1.00 0.00 H new ATOM 777 N CYS A 50 -7.407 14.630 -1.841 1.00 0.00 N ATOM 778 CA CYS A 50 -6.515 15.685 -1.385 1.00 0.00 C ATOM 779 C CYS A 50 -7.314 16.970 -1.176 1.00 0.00 C ATOM 780 O CYS A 50 -8.157 17.321 -2.000 1.00 0.00 O ATOM 781 CB CYS A 50 -5.397 15.912 -2.407 1.00 0.00 C ATOM 782 SG CYS A 50 -4.334 14.491 -2.775 1.00 0.00 S ATOM 0 H CYS A 50 -7.485 14.570 -2.856 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.060 15.389 -0.440 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.851 16.249 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.767 16.725 -2.047 1.00 0.00 H new ATOM 787 N ASP A 51 -7.045 17.657 -0.061 1.00 0.00 N ATOM 788 CA ASP A 51 -7.721 18.872 0.365 1.00 0.00 C ATOM 789 C ASP A 51 -6.705 19.848 0.958 1.00 0.00 C ATOM 790 O ASP A 51 -5.601 19.455 1.333 1.00 0.00 O ATOM 791 CB ASP A 51 -8.808 18.525 1.390 1.00 0.00 C ATOM 792 CG ASP A 51 -8.220 17.928 2.669 1.00 0.00 C ATOM 793 OD1 ASP A 51 -8.046 16.691 2.692 1.00 0.00 O ATOM 794 OD2 ASP A 51 -7.952 18.720 3.599 1.00 0.00 O ATOM 0 H ASP A 51 -6.319 17.364 0.592 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.194 19.348 -0.494 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.374 19.423 1.636 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.510 17.817 0.949 1.00 0.00 H new ATOM 799 N LYS A 52 -7.087 21.126 1.049 1.00 0.00 N ATOM 800 CA LYS A 52 -6.244 22.164 1.619 1.00 0.00 C ATOM 801 C LYS A 52 -6.139 21.953 3.136 1.00 0.00 C ATOM 802 O LYS A 52 -7.173 21.836 3.792 1.00 0.00 O ATOM 803 CB LYS A 52 -6.842 23.537 1.283 1.00 0.00 C ATOM 804 CG LYS A 52 -5.962 24.681 1.800 1.00 0.00 C ATOM 805 CD LYS A 52 -6.510 26.030 1.320 1.00 0.00 C ATOM 806 CE LYS A 52 -5.751 27.203 1.949 1.00 0.00 C ATOM 807 NZ LYS A 52 -4.331 27.215 1.559 1.00 0.00 N ATOM 0 H LYS A 52 -7.994 21.463 0.726 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.239 22.116 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.960 23.628 0.203 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.837 23.617 1.720 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.929 24.660 2.889 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.939 24.550 1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.435 26.088 0.234 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.568 26.104 1.571 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.218 28.140 1.647 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.828 27.144 3.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.874 28.070 1.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.858 26.372 1.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.256 27.212 0.522 1.00 0.00 H new ATOM 821 N PRO A 53 -4.925 21.906 3.714 1.00 0.00 N ATOM 822 CA PRO A 53 -4.740 21.769 5.149 1.00 0.00 C ATOM 823 C PRO A 53 -5.071 23.092 5.846 1.00 0.00 C ATOM 824 O PRO A 53 -4.281 24.034 5.809 1.00 0.00 O ATOM 825 CB PRO A 53 -3.273 21.367 5.330 1.00 0.00 C ATOM 826 CG PRO A 53 -2.577 22.003 4.128 1.00 0.00 C ATOM 827 CD PRO A 53 -3.640 21.930 3.032 1.00 0.00 C ATOM 0 HA PRO A 53 -5.399 21.023 5.593 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.868 21.739 6.271 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.152 20.284 5.337 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -2.279 23.031 4.333 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.674 21.459 3.851 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.570 22.788 2.364 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.507 21.038 2.420 1.00 0.00 H new