USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=8 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= 0.408 K(o=0.41,f=-4.3!) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.00172 USER MOD Set 2.1: A 32 THR OG1 : rot 135:sc= 1.6 USER MOD Set 2.2: A 34 SER OG : rot 180:sc= 0.998 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0256 X(o=-0.026,f=-0.0088) USER MOD Single : A 20 GLN : amide:sc= -0.732 K(o=-0.73,f=0.71) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot -55:sc= 0.311 USER MOD Single : A 26 LYS NZ :NH3+ -135:sc= 0.281 (180deg=-0.182) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 0.0139 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 1.5 K(o=1.5,f=-5!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.89 X(o=-0.89,f=-0.89) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -9.745 -11.978 -1.066 1.00 0.00 N ATOM 98 CA CYS A 7 -9.896 -10.947 -0.050 1.00 0.00 C ATOM 99 C CYS A 7 -11.013 -9.971 -0.425 1.00 0.00 C ATOM 100 O CYS A 7 -11.202 -9.653 -1.598 1.00 0.00 O ATOM 101 CB CYS A 7 -8.582 -10.183 0.114 1.00 0.00 C ATOM 102 SG CYS A 7 -7.222 -11.080 0.891 1.00 0.00 S ATOM 0 HA CYS A 7 -10.159 -11.430 0.891 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.254 -9.852 -0.872 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.779 -9.286 0.702 1.00 0.00 H new ATOM 107 N GLY A 8 -11.736 -9.488 0.591 1.00 0.00 N ATOM 108 CA GLY A 8 -12.811 -8.520 0.468 1.00 0.00 C ATOM 109 C GLY A 8 -12.269 -7.129 0.807 1.00 0.00 C ATOM 110 O GLY A 8 -11.816 -6.944 1.935 1.00 0.00 O ATOM 0 H GLY A 8 -11.575 -9.777 1.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -13.214 -8.531 -0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.630 -8.779 1.139 1.00 0.00 H new ATOM 114 N PRO A 9 -12.295 -6.164 -0.132 1.00 0.00 N ATOM 115 CA PRO A 9 -11.839 -4.792 0.064 1.00 0.00 C ATOM 116 C PRO A 9 -12.284 -4.188 1.399 1.00 0.00 C ATOM 117 O PRO A 9 -13.434 -4.344 1.807 1.00 0.00 O ATOM 118 CB PRO A 9 -12.370 -4.005 -1.134 1.00 0.00 C ATOM 119 CG PRO A 9 -12.375 -5.056 -2.241 1.00 0.00 C ATOM 120 CD PRO A 9 -12.750 -6.341 -1.501 1.00 0.00 C ATOM 0 HA PRO A 9 -10.751 -4.756 0.117 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.367 -3.606 -0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.729 -3.159 -1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -13.097 -4.815 -3.021 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.401 -5.138 -2.723 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -13.826 -6.511 -1.535 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -12.276 -7.208 -1.961 1.00 0.00 H new ATOM 128 N CYS A 10 -11.348 -3.516 2.079 1.00 0.00 N ATOM 129 CA CYS A 10 -11.499 -3.054 3.452 1.00 0.00 C ATOM 130 C CYS A 10 -12.631 -2.034 3.571 1.00 0.00 C ATOM 131 O CYS A 10 -13.609 -2.270 4.278 1.00 0.00 O ATOM 132 CB CYS A 10 -10.173 -2.478 3.973 1.00 0.00 C ATOM 133 SG CYS A 10 -8.764 -3.622 3.947 1.00 0.00 S ATOM 0 H CYS A 10 -10.443 -3.275 1.674 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.766 -3.910 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -9.918 -1.601 3.378 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -10.322 -2.136 4.997 1.00 0.00 H new ATOM 138 N SER A 11 -12.493 -0.899 2.877 1.00 0.00 N ATOM 139 CA SER A 11 -13.449 0.196 2.921 1.00 0.00 C ATOM 140 C SER A 11 -14.583 -0.057 1.924 1.00 0.00 C ATOM 141 O SER A 11 -14.706 0.644 0.922 1.00 0.00 O ATOM 142 CB SER A 11 -12.714 1.513 2.657 1.00 0.00 C ATOM 143 OG SER A 11 -11.785 1.772 3.689 1.00 0.00 O ATOM 0 H SER A 11 -11.700 -0.720 2.262 1.00 0.00 H new ATOM 0 HA SER A 11 -13.907 0.263 3.908 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.198 1.463 1.698 1.00 0.00 H new ATOM 0 HB3 SER A 11 -13.432 2.331 2.591 1.00 0.00 H new ATOM 0 HG SER A 11 -11.321 2.616 3.507 1.00 0.00 H new ATOM 149 N GLU A 12 -15.413 -1.065 2.218 1.00 0.00 N ATOM 150 CA GLU A 12 -16.569 -1.460 1.427 1.00 0.00 C ATOM 151 C GLU A 12 -16.145 -1.891 0.018 1.00 0.00 C ATOM 152 O GLU A 12 -15.653 -3.003 -0.149 1.00 0.00 O ATOM 153 CB GLU A 12 -17.653 -0.366 1.451 1.00 0.00 C ATOM 154 CG GLU A 12 -18.125 -0.011 2.868 1.00 0.00 C ATOM 155 CD GLU A 12 -18.787 -1.193 3.570 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.964 -1.460 3.242 1.00 0.00 O ATOM 157 OE2 GLU A 12 -18.105 -1.808 4.418 1.00 0.00 O ATOM 0 H GLU A 12 -15.287 -1.646 3.047 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.029 -2.339 1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -17.265 0.531 0.969 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.508 -0.699 0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -17.274 0.329 3.458 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -18.829 0.819 2.817 1.00 0.00 H new ATOM 164 N ARG A 13 -16.344 -1.026 -0.986 1.00 0.00 N ATOM 165 CA ARG A 13 -15.980 -1.256 -2.383 1.00 0.00 C ATOM 166 C ARG A 13 -15.656 0.081 -3.054 1.00 0.00 C ATOM 167 O ARG A 13 -14.649 0.203 -3.748 1.00 0.00 O ATOM 168 CB ARG A 13 -17.124 -1.945 -3.143 1.00 0.00 C ATOM 169 CG ARG A 13 -17.410 -3.365 -2.641 1.00 0.00 C ATOM 170 CD ARG A 13 -18.409 -4.072 -3.560 1.00 0.00 C ATOM 171 NE ARG A 13 -18.680 -5.435 -3.086 1.00 0.00 N ATOM 172 CZ ARG A 13 -19.491 -6.311 -3.700 1.00 0.00 C ATOM 173 NH1 ARG A 13 -20.135 -5.977 -4.827 1.00 0.00 N ATOM 174 NH2 ARG A 13 -19.658 -7.534 -3.180 1.00 0.00 N ATOM 0 H ARG A 13 -16.779 -0.115 -0.838 1.00 0.00 H new ATOM 0 HA ARG A 13 -15.106 -1.907 -2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -18.028 -1.344 -3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -16.876 -1.984 -4.204 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -16.482 -3.935 -2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -17.807 -3.325 -1.627 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -19.339 -3.504 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -18.014 -4.107 -4.575 1.00 0.00 H new ATOM 0 HE ARG A 13 -18.219 -5.738 -2.228 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -20.012 -5.047 -5.228 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -20.748 -6.652 -5.283 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -19.170 -7.795 -2.323 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -20.273 -8.205 -3.641 1.00 0.00 H new ATOM 188 N ARG A 14 -16.535 1.070 -2.838 1.00 0.00 N ATOM 189 CA ARG A 14 -16.497 2.416 -3.402 1.00 0.00 C ATOM 190 C ARG A 14 -15.129 3.106 -3.293 1.00 0.00 C ATOM 191 O ARG A 14 -14.796 3.930 -4.143 1.00 0.00 O ATOM 192 CB ARG A 14 -17.623 3.242 -2.764 1.00 0.00 C ATOM 193 CG ARG A 14 -17.368 3.535 -1.277 1.00 0.00 C ATOM 194 CD ARG A 14 -18.666 3.666 -0.477 1.00 0.00 C ATOM 195 NE ARG A 14 -19.333 2.365 -0.331 1.00 0.00 N ATOM 196 CZ ARG A 14 -20.344 2.108 0.517 1.00 0.00 C ATOM 197 NH1 ARG A 14 -20.831 3.066 1.318 1.00 0.00 N ATOM 198 NH2 ARG A 14 -20.872 0.878 0.564 1.00 0.00 N ATOM 0 H ARG A 14 -17.340 0.937 -2.226 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.659 2.336 -4.477 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -17.729 4.183 -3.303 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -18.566 2.706 -2.869 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -16.761 2.736 -0.851 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -16.793 4.456 -1.184 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.449 4.079 0.508 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -19.335 4.367 -0.976 1.00 0.00 H new ATOM 0 HE ARG A 14 -19.004 1.598 -0.918 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.434 4.005 1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -21.598 2.856 1.956 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.507 0.143 -0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -21.639 0.677 1.205 1.00 0.00 H new ATOM 212 N LYS A 15 -14.337 2.765 -2.266 1.00 0.00 N ATOM 213 CA LYS A 15 -12.947 3.175 -2.110 1.00 0.00 C ATOM 214 C LYS A 15 -12.062 2.440 -3.127 1.00 0.00 C ATOM 215 O LYS A 15 -11.255 1.583 -2.771 1.00 0.00 O ATOM 216 CB LYS A 15 -12.513 2.914 -0.662 1.00 0.00 C ATOM 217 CG LYS A 15 -12.817 4.090 0.275 1.00 0.00 C ATOM 218 CD LYS A 15 -14.317 4.328 0.457 1.00 0.00 C ATOM 219 CE LYS A 15 -14.580 5.319 1.594 1.00 0.00 C ATOM 220 NZ LYS A 15 -16.023 5.540 1.783 1.00 0.00 N ATOM 0 H LYS A 15 -14.664 2.177 -1.500 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.839 4.241 -2.310 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.018 2.022 -0.292 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -11.443 2.707 -0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.363 3.901 1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -12.355 4.994 -0.122 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -14.743 4.711 -0.470 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -14.816 3.383 0.671 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -14.143 4.941 2.518 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -14.090 6.267 1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -16.172 6.216 2.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -16.433 5.923 0.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -16.485 4.638 2.016 1.00 0.00 H new ATOM 234 N HIS A 16 -12.203 2.805 -4.405 1.00 0.00 N ATOM 235 CA HIS A 16 -11.393 2.288 -5.501 1.00 0.00 C ATOM 236 C HIS A 16 -9.959 2.832 -5.448 1.00 0.00 C ATOM 237 O HIS A 16 -9.059 2.251 -6.049 1.00 0.00 O ATOM 238 CB HIS A 16 -12.063 2.647 -6.832 1.00 0.00 C ATOM 239 CG HIS A 16 -13.493 2.175 -6.923 1.00 0.00 C ATOM 240 ND1 HIS A 16 -14.554 3.045 -7.124 1.00 0.00 N ATOM 241 CD2 HIS A 16 -14.063 0.929 -6.810 1.00 0.00 C ATOM 242 CE1 HIS A 16 -15.677 2.308 -7.132 1.00 0.00 C ATOM 243 NE2 HIS A 16 -15.446 1.008 -6.942 1.00 0.00 N ATOM 0 H HIS A 16 -12.901 3.484 -4.708 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.326 1.204 -5.407 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.035 3.728 -6.966 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.490 2.210 -7.650 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -13.513 0.015 -6.642 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -16.663 2.724 -7.277 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -16.125 0.248 -6.903 1.00 0.00 H new ATOM 251 N LEU A 17 -9.747 3.941 -4.725 1.00 0.00 N ATOM 252 CA LEU A 17 -8.445 4.559 -4.524 1.00 0.00 C ATOM 253 C LEU A 17 -7.558 3.707 -3.603 1.00 0.00 C ATOM 254 O LEU A 17 -6.344 3.909 -3.566 1.00 0.00 O ATOM 255 CB LEU A 17 -8.617 5.982 -3.970 1.00 0.00 C ATOM 256 CG LEU A 17 -9.280 6.957 -4.966 1.00 0.00 C ATOM 257 CD1 LEU A 17 -10.807 6.804 -5.050 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.971 8.396 -4.543 1.00 0.00 C ATOM 0 H LEU A 17 -10.502 4.440 -4.255 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.941 4.621 -5.488 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.218 5.939 -3.062 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.640 6.373 -3.687 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.870 6.721 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.205 7.520 -5.769 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -11.054 5.792 -5.371 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.246 6.991 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.437 9.089 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.364 8.573 -3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -7.892 8.551 -4.542 1.00 0.00 H new ATOM 270 N PHE A 18 -8.154 2.752 -2.875 1.00 0.00 N ATOM 271 CA PHE A 18 -7.440 1.780 -2.064 1.00 0.00 C ATOM 272 C PHE A 18 -7.129 0.546 -2.911 1.00 0.00 C ATOM 273 O PHE A 18 -7.928 0.150 -3.758 1.00 0.00 O ATOM 274 CB PHE A 18 -8.270 1.381 -0.837 1.00 0.00 C ATOM 275 CG PHE A 18 -8.421 2.434 0.252 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.125 3.633 0.011 1.00 0.00 C ATOM 277 CD2 PHE A 18 -7.979 2.145 1.559 1.00 0.00 C ATOM 278 CE1 PHE A 18 -9.421 4.506 1.072 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.281 3.017 2.620 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.021 4.187 2.380 1.00 0.00 C ATOM 0 H PHE A 18 -9.167 2.639 -2.839 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.510 2.227 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.266 1.096 -1.177 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.818 0.494 -0.393 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -9.438 3.881 -0.993 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.405 1.249 1.746 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -9.957 5.424 0.881 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.944 2.787 3.620 1.00 0.00 H new ATOM 0 HZ PHE A 18 -9.282 4.840 3.200 1.00 0.00 H new ATOM 290 N VAL A 19 -5.966 -0.058 -2.652 1.00 0.00 N ATOM 291 CA VAL A 19 -5.549 -1.355 -3.169 1.00 0.00 C ATOM 292 C VAL A 19 -5.350 -2.287 -1.974 1.00 0.00 C ATOM 293 O VAL A 19 -5.155 -1.815 -0.854 1.00 0.00 O ATOM 294 CB VAL A 19 -4.277 -1.233 -4.028 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.598 -0.527 -5.349 1.00 0.00 C ATOM 296 CG2 VAL A 19 -3.135 -0.494 -3.317 1.00 0.00 C ATOM 0 H VAL A 19 -5.261 0.366 -2.049 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.313 -1.765 -3.829 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.933 -2.250 -4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.691 -0.446 -5.948 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.345 -1.102 -5.897 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.987 0.470 -5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.269 -0.443 -3.976 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.458 0.516 -3.062 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.866 -1.029 -2.406 1.00 0.00 H new ATOM 306 N GLN A 20 -5.426 -3.602 -2.211 1.00 0.00 N ATOM 307 CA GLN A 20 -5.453 -4.612 -1.162 1.00 0.00 C ATOM 308 C GLN A 20 -4.499 -5.759 -1.489 1.00 0.00 C ATOM 309 O GLN A 20 -4.419 -6.198 -2.635 1.00 0.00 O ATOM 310 CB GLN A 20 -6.895 -5.102 -0.990 1.00 0.00 C ATOM 311 CG GLN A 20 -7.014 -6.129 0.140 1.00 0.00 C ATOM 312 CD GLN A 20 -8.469 -6.482 0.421 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.992 -6.192 1.493 1.00 0.00 O ATOM 314 NE2 GLN A 20 -9.127 -7.114 -0.551 1.00 0.00 N ATOM 0 H GLN A 20 -5.471 -3.993 -3.152 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.112 -4.180 -0.221 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.545 -4.253 -0.780 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.242 -5.546 -1.923 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.464 -7.032 -0.128 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.553 -5.732 1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.653 -7.336 -1.427 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -10.104 -7.376 -0.419 1.00 0.00 H new ATOM 323 N ASP A 21 -3.787 -6.245 -0.465 1.00 0.00 N ATOM 324 CA ASP A 21 -2.892 -7.386 -0.572 1.00 0.00 C ATOM 325 C ASP A 21 -3.721 -8.656 -0.820 1.00 0.00 C ATOM 326 O ASP A 21 -4.674 -8.900 -0.083 1.00 0.00 O ATOM 327 CB ASP A 21 -2.071 -7.494 0.717 1.00 0.00 C ATOM 328 CG ASP A 21 -1.063 -8.633 0.636 1.00 0.00 C ATOM 329 OD1 ASP A 21 -1.492 -9.781 0.880 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.112 -8.342 0.328 1.00 0.00 O ATOM 0 H ASP A 21 -3.823 -5.845 0.473 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.205 -7.261 -1.409 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.548 -6.555 0.898 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.738 -7.655 1.564 1.00 0.00 H new ATOM 335 N PRO A 22 -3.391 -9.469 -1.836 1.00 0.00 N ATOM 336 CA PRO A 22 -4.235 -10.570 -2.285 1.00 0.00 C ATOM 337 C PRO A 22 -4.332 -11.727 -1.284 1.00 0.00 C ATOM 338 O PRO A 22 -5.334 -12.440 -1.298 1.00 0.00 O ATOM 339 CB PRO A 22 -3.629 -11.031 -3.614 1.00 0.00 C ATOM 340 CG PRO A 22 -2.155 -10.658 -3.475 1.00 0.00 C ATOM 341 CD PRO A 22 -2.220 -9.350 -2.689 1.00 0.00 C ATOM 0 HA PRO A 22 -5.265 -10.230 -2.390 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.760 -12.102 -3.766 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.093 -10.529 -4.463 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.591 -11.424 -2.943 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.676 -10.525 -4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.317 -9.202 -2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.307 -8.494 -3.358 1.00 0.00 H new ATOM 349 N GLN A 23 -3.313 -11.929 -0.437 1.00 0.00 N ATOM 350 CA GLN A 23 -3.258 -13.045 0.504 1.00 0.00 C ATOM 351 C GLN A 23 -3.711 -12.638 1.909 1.00 0.00 C ATOM 352 O GLN A 23 -4.519 -13.344 2.511 1.00 0.00 O ATOM 353 CB GLN A 23 -1.873 -13.717 0.495 1.00 0.00 C ATOM 354 CG GLN A 23 -0.672 -12.763 0.503 1.00 0.00 C ATOM 355 CD GLN A 23 0.644 -13.528 0.611 1.00 0.00 C ATOM 356 OE1 GLN A 23 1.293 -13.507 1.654 1.00 0.00 O ATOM 357 NE2 GLN A 23 1.043 -14.205 -0.467 1.00 0.00 N ATOM 0 H GLN A 23 -2.500 -11.315 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 23 -3.973 -13.795 0.166 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -1.801 -14.370 1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -1.803 -14.352 -0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.674 -12.165 -0.409 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.761 -12.069 1.339 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.474 -14.197 -1.314 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.917 -14.731 -0.444 1.00 0.00 H new ATOM 366 N THR A 24 -3.200 -11.520 2.438 1.00 0.00 N ATOM 367 CA THR A 24 -3.419 -11.107 3.824 1.00 0.00 C ATOM 368 C THR A 24 -4.515 -10.043 3.961 1.00 0.00 C ATOM 369 O THR A 24 -4.916 -9.734 5.082 1.00 0.00 O ATOM 370 CB THR A 24 -2.097 -10.633 4.444 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.558 -9.556 3.705 1.00 0.00 O ATOM 372 CG2 THR A 24 -1.078 -11.775 4.528 1.00 0.00 C ATOM 0 H THR A 24 -2.617 -10.872 1.908 1.00 0.00 H new ATOM 0 HA THR A 24 -3.777 -11.978 4.373 1.00 0.00 H new ATOM 0 HB THR A 24 -2.312 -10.294 5.457 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.462 -9.819 2.766 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.153 -11.406 4.972 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.481 -12.578 5.145 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.874 -12.155 3.527 1.00 0.00 H new ATOM 380 N CYS A 25 -5.008 -9.492 2.844 1.00 0.00 N ATOM 381 CA CYS A 25 -6.157 -8.592 2.798 1.00 0.00 C ATOM 382 C CYS A 25 -5.900 -7.239 3.473 1.00 0.00 C ATOM 383 O CYS A 25 -6.850 -6.533 3.805 1.00 0.00 O ATOM 384 CB CYS A 25 -7.421 -9.271 3.351 1.00 0.00 C ATOM 385 SG CYS A 25 -7.711 -11.002 2.878 1.00 0.00 S ATOM 0 H CYS A 25 -4.604 -9.668 1.924 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.325 -8.369 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.383 -9.220 4.439 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.284 -8.686 3.035 1.00 0.00 H new ATOM 390 N LYS A 26 -4.629 -6.864 3.669 1.00 0.00 N ATOM 391 CA LYS A 26 -4.256 -5.581 4.247 1.00 0.00 C ATOM 392 C LYS A 26 -4.303 -4.516 3.152 1.00 0.00 C ATOM 393 O LYS A 26 -3.748 -4.724 2.073 1.00 0.00 O ATOM 394 CB LYS A 26 -2.859 -5.672 4.878 1.00 0.00 C ATOM 395 CG LYS A 26 -2.737 -6.780 5.935 1.00 0.00 C ATOM 396 CD LYS A 26 -3.763 -6.628 7.068 1.00 0.00 C ATOM 397 CE LYS A 26 -3.485 -7.593 8.225 1.00 0.00 C ATOM 398 NZ LYS A 26 -3.575 -9.000 7.801 1.00 0.00 N ATOM 0 H LYS A 26 -3.831 -7.451 3.427 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.956 -5.307 5.037 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.124 -5.848 4.092 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.613 -4.714 5.336 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.870 -7.750 5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.732 -6.767 6.356 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.745 -5.603 7.438 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.764 -6.809 6.677 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.491 -7.399 8.629 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.198 -7.410 9.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.119 -9.540 8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.052 -9.055 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.618 -9.400 7.721 1.00 0.00 H new ATOM 412 N CYS A 27 -4.979 -3.392 3.427 1.00 0.00 N ATOM 413 CA CYS A 27 -5.235 -2.345 2.447 1.00 0.00 C ATOM 414 C CYS A 27 -4.306 -1.151 2.637 1.00 0.00 C ATOM 415 O CYS A 27 -3.967 -0.795 3.764 1.00 0.00 O ATOM 416 CB CYS A 27 -6.698 -1.905 2.507 1.00 0.00 C ATOM 417 SG CYS A 27 -7.870 -3.235 2.142 1.00 0.00 S ATOM 0 H CYS A 27 -5.365 -3.189 4.349 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.032 -2.761 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.909 -1.508 3.500 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.853 -1.091 1.799 1.00 0.00 H new ATOM 422 N SER A 28 -3.909 -0.538 1.516 1.00 0.00 N ATOM 423 CA SER A 28 -3.132 0.692 1.467 1.00 0.00 C ATOM 424 C SER A 28 -3.659 1.561 0.327 1.00 0.00 C ATOM 425 O SER A 28 -4.080 1.040 -0.703 1.00 0.00 O ATOM 426 CB SER A 28 -1.650 0.371 1.254 1.00 0.00 C ATOM 427 OG SER A 28 -1.147 -0.394 2.329 1.00 0.00 O ATOM 0 H SER A 28 -4.131 -0.902 0.590 1.00 0.00 H new ATOM 0 HA SER A 28 -3.231 1.230 2.410 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.522 -0.176 0.320 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.082 1.296 1.162 1.00 0.00 H new ATOM 0 HG SER A 28 -0.199 -0.591 2.175 1.00 0.00 H new ATOM 433 N CYS A 29 -3.632 2.883 0.510 1.00 0.00 N ATOM 434 CA CYS A 29 -4.048 3.839 -0.506 1.00 0.00 C ATOM 435 C CYS A 29 -2.965 4.063 -1.557 1.00 0.00 C ATOM 436 O CYS A 29 -1.781 4.138 -1.231 1.00 0.00 O ATOM 437 CB CYS A 29 -4.465 5.155 0.145 1.00 0.00 C ATOM 438 SG CYS A 29 -5.982 4.968 1.102 1.00 0.00 S ATOM 0 H CYS A 29 -3.317 3.319 1.377 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.909 3.419 -1.025 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.665 5.510 0.795 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.610 5.913 -0.625 1.00 0.00 H new ATOM 443 N LYS A 30 -3.390 4.188 -2.821 1.00 0.00 N ATOM 444 CA LYS A 30 -2.528 4.589 -3.924 1.00 0.00 C ATOM 445 C LYS A 30 -2.090 6.040 -3.718 1.00 0.00 C ATOM 446 O LYS A 30 -0.911 6.361 -3.848 1.00 0.00 O ATOM 447 CB LYS A 30 -3.277 4.437 -5.255 1.00 0.00 C ATOM 448 CG LYS A 30 -3.522 2.958 -5.578 1.00 0.00 C ATOM 449 CD LYS A 30 -4.276 2.766 -6.901 1.00 0.00 C ATOM 450 CE LYS A 30 -5.761 3.120 -6.766 1.00 0.00 C ATOM 451 NZ LYS A 30 -6.508 2.798 -7.992 1.00 0.00 N ATOM 0 H LYS A 30 -4.354 4.010 -3.102 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.645 3.950 -3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.229 4.965 -5.204 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.700 4.898 -6.057 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.566 2.437 -5.629 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.092 2.501 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.822 3.389 -7.672 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.177 1.731 -7.229 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -6.190 2.576 -5.924 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.864 4.182 -6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.475 2.508 -7.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -6.545 3.636 -8.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.032 2.021 -8.494 1.00 0.00 H new ATOM 465 N ASN A 31 -3.055 6.910 -3.391 1.00 0.00 N ATOM 466 CA ASN A 31 -2.825 8.314 -3.091 1.00 0.00 C ATOM 467 C ASN A 31 -2.192 8.449 -1.701 1.00 0.00 C ATOM 468 O ASN A 31 -2.420 7.602 -0.838 1.00 0.00 O ATOM 469 CB ASN A 31 -4.164 9.051 -3.185 1.00 0.00 C ATOM 470 CG ASN A 31 -4.037 10.572 -3.134 1.00 0.00 C ATOM 471 OD1 ASN A 31 -2.961 11.133 -3.334 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.160 11.240 -2.872 1.00 0.00 N ATOM 0 H ASN A 31 -4.037 6.643 -3.329 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.132 8.757 -3.806 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.659 8.768 -4.114 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.807 8.722 -2.369 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.149 12.259 -2.831 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.030 10.732 -2.713 1.00 0.00 H new ATOM 479 N THR A 32 -1.387 9.500 -1.492 1.00 0.00 N ATOM 480 CA THR A 32 -0.580 9.682 -0.289 1.00 0.00 C ATOM 481 C THR A 32 -0.581 11.143 0.164 1.00 0.00 C ATOM 482 O THR A 32 -0.865 12.046 -0.621 1.00 0.00 O ATOM 483 CB THR A 32 0.866 9.230 -0.549 1.00 0.00 C ATOM 484 OG1 THR A 32 1.442 10.023 -1.567 1.00 0.00 O ATOM 485 CG2 THR A 32 0.963 7.751 -0.938 1.00 0.00 C ATOM 0 H THR A 32 -1.280 10.256 -2.168 1.00 0.00 H new ATOM 0 HA THR A 32 -1.019 9.074 0.502 1.00 0.00 H new ATOM 0 HB THR A 32 1.412 9.358 0.386 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.342 10.300 -1.296 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.007 7.488 -1.110 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.561 7.136 -0.133 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.390 7.576 -1.849 1.00 0.00 H new ATOM 493 N ASP A 33 -0.225 11.368 1.435 1.00 0.00 N ATOM 494 CA ASP A 33 0.018 12.698 1.977 1.00 0.00 C ATOM 495 C ASP A 33 1.185 13.379 1.263 1.00 0.00 C ATOM 496 O ASP A 33 1.171 14.597 1.128 1.00 0.00 O ATOM 497 CB ASP A 33 0.284 12.624 3.485 1.00 0.00 C ATOM 498 CG ASP A 33 -0.987 12.292 4.257 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.720 13.253 4.583 1.00 0.00 O ATOM 500 OD2 ASP A 33 -1.207 11.086 4.502 1.00 0.00 O ATOM 0 H ASP A 33 -0.098 10.620 2.117 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.877 13.297 1.809 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.042 11.867 3.686 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.685 13.576 3.833 1.00 0.00 H new ATOM 505 N SER A 34 2.184 12.615 0.802 1.00 0.00 N ATOM 506 CA SER A 34 3.297 13.143 0.025 1.00 0.00 C ATOM 507 C SER A 34 2.812 13.702 -1.317 1.00 0.00 C ATOM 508 O SER A 34 3.175 14.822 -1.675 1.00 0.00 O ATOM 509 CB SER A 34 4.381 12.070 -0.139 1.00 0.00 C ATOM 510 OG SER A 34 3.823 10.794 -0.377 1.00 0.00 O ATOM 0 H SER A 34 2.237 11.609 0.962 1.00 0.00 H new ATOM 0 HA SER A 34 3.745 13.978 0.563 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.038 12.340 -0.966 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.998 12.036 0.759 1.00 0.00 H new ATOM 0 HG SER A 34 4.542 10.136 -0.478 1.00 0.00 H new ATOM 516 N ARG A 35 1.984 12.941 -2.048 1.00 0.00 N ATOM 517 CA ARG A 35 1.361 13.409 -3.283 1.00 0.00 C ATOM 518 C ARG A 35 0.568 14.689 -3.025 1.00 0.00 C ATOM 519 O ARG A 35 0.758 15.681 -3.723 1.00 0.00 O ATOM 520 CB ARG A 35 0.431 12.338 -3.866 1.00 0.00 C ATOM 521 CG ARG A 35 1.188 11.267 -4.660 1.00 0.00 C ATOM 522 CD ARG A 35 0.258 10.102 -5.025 1.00 0.00 C ATOM 523 NE ARG A 35 -1.029 10.575 -5.554 1.00 0.00 N ATOM 524 CZ ARG A 35 -1.269 10.953 -6.820 1.00 0.00 C ATOM 525 NH1 ARG A 35 -0.315 10.872 -7.759 1.00 0.00 N ATOM 526 NH2 ARG A 35 -2.480 11.422 -7.145 1.00 0.00 N ATOM 0 H ARG A 35 1.731 11.986 -1.795 1.00 0.00 H new ATOM 0 HA ARG A 35 2.154 13.614 -4.003 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.121 11.862 -3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.304 12.815 -4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.603 11.706 -5.568 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.028 10.897 -4.072 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.744 9.467 -5.766 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.084 9.486 -4.143 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.811 10.620 -4.900 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.611 10.519 -7.516 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.515 11.164 -8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.209 11.489 -6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.674 11.712 -8.103 1.00 0.00 H new ATOM 540 N CYS A 36 -0.319 14.669 -2.025 1.00 0.00 N ATOM 541 CA CYS A 36 -1.156 15.814 -1.703 1.00 0.00 C ATOM 542 C CYS A 36 -0.313 17.032 -1.317 1.00 0.00 C ATOM 543 O CYS A 36 -0.598 18.135 -1.771 1.00 0.00 O ATOM 544 CB CYS A 36 -2.167 15.450 -0.612 1.00 0.00 C ATOM 545 SG CYS A 36 -3.319 14.109 -1.014 1.00 0.00 S ATOM 0 H CYS A 36 -0.472 13.860 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.716 16.090 -2.596 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.617 15.173 0.288 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.747 16.341 -0.370 1.00 0.00 H new ATOM 550 N LYS A 37 0.731 16.843 -0.503 1.00 0.00 N ATOM 551 CA LYS A 37 1.627 17.907 -0.068 1.00 0.00 C ATOM 552 C LYS A 37 2.338 18.555 -1.257 1.00 0.00 C ATOM 553 O LYS A 37 2.493 19.774 -1.279 1.00 0.00 O ATOM 554 CB LYS A 37 2.610 17.355 0.971 1.00 0.00 C ATOM 555 CG LYS A 37 3.506 18.455 1.552 1.00 0.00 C ATOM 556 CD LYS A 37 4.227 17.992 2.825 1.00 0.00 C ATOM 557 CE LYS A 37 5.154 16.797 2.574 1.00 0.00 C ATOM 558 NZ LYS A 37 5.895 16.435 3.793 1.00 0.00 N ATOM 0 H LYS A 37 0.977 15.928 -0.124 1.00 0.00 H new ATOM 0 HA LYS A 37 1.044 18.698 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.055 16.876 1.777 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.231 16.586 0.511 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.242 18.755 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 37 2.902 19.335 1.776 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.809 18.820 3.231 1.00 0.00 H new ATOM 0 HD3 LYS A 37 3.488 17.722 3.579 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.568 15.943 2.234 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.856 17.039 1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 6.515 15.624 3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 6.472 17.244 4.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.223 16.182 4.545 1.00 0.00 H new ATOM 572 N ALA A 38 2.744 17.757 -2.255 1.00 0.00 N ATOM 573 CA ALA A 38 3.301 18.268 -3.503 1.00 0.00 C ATOM 574 C ALA A 38 2.300 19.154 -4.263 1.00 0.00 C ATOM 575 O ALA A 38 2.713 20.012 -5.041 1.00 0.00 O ATOM 576 CB ALA A 38 3.778 17.103 -4.373 1.00 0.00 C ATOM 0 H ALA A 38 2.693 16.739 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 38 4.154 18.901 -3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.193 17.490 -5.304 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.545 16.541 -3.840 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.936 16.447 -4.596 1.00 0.00 H new ATOM 582 N ARG A 39 0.995 18.959 -4.026 1.00 0.00 N ATOM 583 CA ARG A 39 -0.088 19.748 -4.603 1.00 0.00 C ATOM 584 C ARG A 39 -0.585 20.811 -3.607 1.00 0.00 C ATOM 585 O ARG A 39 -1.593 21.461 -3.875 1.00 0.00 O ATOM 586 CB ARG A 39 -1.244 18.811 -4.995 1.00 0.00 C ATOM 587 CG ARG A 39 -0.820 17.698 -5.963 1.00 0.00 C ATOM 588 CD ARG A 39 -1.928 16.644 -6.075 1.00 0.00 C ATOM 589 NE ARG A 39 -1.443 15.418 -6.721 1.00 0.00 N ATOM 590 CZ ARG A 39 -1.254 15.253 -8.041 1.00 0.00 C ATOM 591 NH1 ARG A 39 -1.523 16.239 -8.907 1.00 0.00 N ATOM 592 NH2 ARG A 39 -0.787 14.083 -8.495 1.00 0.00 N ATOM 0 H ARG A 39 0.660 18.222 -3.406 1.00 0.00 H new ATOM 0 HA ARG A 39 0.285 20.264 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.659 18.361 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.040 19.398 -5.453 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.610 18.121 -6.945 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.101 17.232 -5.612 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.307 16.407 -5.081 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -2.762 17.051 -6.646 1.00 0.00 H new ATOM 0 HE ARG A 39 -1.232 14.624 -6.116 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.877 17.133 -8.568 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.373 16.096 -9.906 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.579 13.329 -7.841 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -0.640 13.946 -9.495 1.00 0.00 H new ATOM 606 N GLN A 40 0.109 20.995 -2.470 1.00 0.00 N ATOM 607 CA GLN A 40 -0.222 21.939 -1.406 1.00 0.00 C ATOM 608 C GLN A 40 -1.600 21.625 -0.808 1.00 0.00 C ATOM 609 O GLN A 40 -2.435 22.508 -0.621 1.00 0.00 O ATOM 610 CB GLN A 40 -0.064 23.397 -1.881 1.00 0.00 C ATOM 611 CG GLN A 40 1.401 23.802 -2.116 1.00 0.00 C ATOM 612 CD GLN A 40 2.114 22.986 -3.193 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.099 22.309 -2.910 1.00 0.00 O ATOM 614 NE2 GLN A 40 1.623 23.040 -4.433 1.00 0.00 N ATOM 0 H GLN A 40 0.954 20.461 -2.266 1.00 0.00 H new ATOM 0 HA GLN A 40 0.493 21.820 -0.592 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.625 23.534 -2.806 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.504 24.064 -1.139 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.434 24.856 -2.393 1.00 0.00 H new ATOM 0 HG3 GLN A 40 1.948 23.702 -1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.803 23.613 -4.632 1.00 0.00 H new ATOM 0 HE22 GLN A 40 2.068 22.508 -5.181 1.00 0.00 H new ATOM 623 N LEU A 41 -1.812 20.339 -0.508 1.00 0.00 N ATOM 624 CA LEU A 41 -3.005 19.750 0.085 1.00 0.00 C ATOM 625 C LEU A 41 -2.544 18.689 1.095 1.00 0.00 C ATOM 626 O LEU A 41 -1.345 18.468 1.252 1.00 0.00 O ATOM 627 CB LEU A 41 -3.856 19.117 -1.034 1.00 0.00 C ATOM 628 CG LEU A 41 -4.425 20.115 -2.060 1.00 0.00 C ATOM 629 CD1 LEU A 41 -5.053 19.350 -3.230 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.485 21.041 -1.453 1.00 0.00 C ATOM 0 H LEU A 41 -1.097 19.635 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.613 20.497 0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.247 18.383 -1.562 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.685 18.575 -0.578 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.593 20.732 -2.399 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.455 20.059 -3.954 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.294 18.732 -3.710 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.857 18.715 -2.859 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.853 21.724 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.313 20.444 -1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.044 21.614 -0.637 1.00 0.00 H new ATOM 642 N GLU A 42 -3.482 18.015 1.773 1.00 0.00 N ATOM 643 CA GLU A 42 -3.198 16.842 2.599 1.00 0.00 C ATOM 644 C GLU A 42 -4.243 15.765 2.312 1.00 0.00 C ATOM 645 O GLU A 42 -5.277 16.052 1.717 1.00 0.00 O ATOM 646 CB GLU A 42 -3.159 17.211 4.090 1.00 0.00 C ATOM 647 CG GLU A 42 -1.949 18.085 4.461 1.00 0.00 C ATOM 648 CD GLU A 42 -0.603 17.410 4.189 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.522 16.178 4.390 1.00 0.00 O ATOM 650 OE2 GLU A 42 0.328 18.141 3.786 1.00 0.00 O ATOM 0 H GLU A 42 -4.468 18.274 1.761 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.212 16.452 2.347 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.076 17.739 4.352 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.136 16.298 4.684 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.999 19.018 3.900 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.009 18.345 5.518 1.00 0.00 H new ATOM 657 N LEU A 43 -3.960 14.521 2.716 1.00 0.00 N ATOM 658 CA LEU A 43 -4.793 13.368 2.400 1.00 0.00 C ATOM 659 C LEU A 43 -5.932 13.231 3.411 1.00 0.00 C ATOM 660 O LEU A 43 -5.697 13.271 4.618 1.00 0.00 O ATOM 661 CB LEU A 43 -3.914 12.108 2.417 1.00 0.00 C ATOM 662 CG LEU A 43 -4.577 10.843 1.847 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.657 10.892 0.317 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.744 9.625 2.257 1.00 0.00 C ATOM 0 H LEU A 43 -3.139 14.291 3.275 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.236 13.499 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.005 12.310 1.850 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.611 11.909 3.445 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.591 10.778 2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.131 9.982 -0.052 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.245 11.757 0.011 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.652 10.971 -0.098 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.203 8.720 1.859 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.734 9.725 1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.702 9.563 3.344 1.00 0.00 H new ATOM 676 N ASN A 44 -7.158 13.036 2.913 1.00 0.00 N ATOM 677 CA ASN A 44 -8.306 12.652 3.721 1.00 0.00 C ATOM 678 C ASN A 44 -8.290 11.130 3.732 1.00 0.00 C ATOM 679 O ASN A 44 -8.671 10.515 2.743 1.00 0.00 O ATOM 680 CB ASN A 44 -9.607 13.173 3.091 1.00 0.00 C ATOM 681 CG ASN A 44 -10.858 12.592 3.757 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.807 12.092 4.879 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.993 12.650 3.060 1.00 0.00 N ATOM 0 H ASN A 44 -7.377 13.144 1.923 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.256 13.069 4.727 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.632 14.260 3.165 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.617 12.926 2.030 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.854 12.273 3.455 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -12.000 13.072 2.131 1.00 0.00 H new ATOM 690 N GLU A 45 -7.842 10.526 4.836 1.00 0.00 N ATOM 691 CA GLU A 45 -7.569 9.095 4.932 1.00 0.00 C ATOM 692 C GLU A 45 -8.817 8.209 4.790 1.00 0.00 C ATOM 693 O GLU A 45 -8.684 6.989 4.730 1.00 0.00 O ATOM 694 CB GLU A 45 -6.841 8.804 6.251 1.00 0.00 C ATOM 695 CG GLU A 45 -5.493 9.532 6.327 1.00 0.00 C ATOM 696 CD GLU A 45 -4.757 9.187 7.617 1.00 0.00 C ATOM 697 OE1 GLU A 45 -5.043 9.859 8.632 1.00 0.00 O ATOM 698 OE2 GLU A 45 -3.925 8.256 7.568 1.00 0.00 O ATOM 0 H GLU A 45 -7.656 11.030 5.703 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.935 8.836 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.468 9.111 7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.681 7.730 6.349 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.879 9.258 5.469 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.654 10.609 6.273 1.00 0.00 H new ATOM 705 N ARG A 46 -10.018 8.799 4.726 1.00 0.00 N ATOM 706 CA ARG A 46 -11.271 8.071 4.604 1.00 0.00 C ATOM 707 C ARG A 46 -11.467 7.644 3.150 1.00 0.00 C ATOM 708 O ARG A 46 -11.643 6.462 2.862 1.00 0.00 O ATOM 709 CB ARG A 46 -12.426 8.982 5.042 1.00 0.00 C ATOM 710 CG ARG A 46 -12.268 9.455 6.493 1.00 0.00 C ATOM 711 CD ARG A 46 -13.370 10.459 6.845 1.00 0.00 C ATOM 712 NE ARG A 46 -13.206 10.977 8.209 1.00 0.00 N ATOM 713 CZ ARG A 46 -12.342 11.937 8.583 1.00 0.00 C ATOM 714 NH1 ARG A 46 -11.511 12.509 7.699 1.00 0.00 N ATOM 715 NH2 ARG A 46 -12.310 12.329 9.863 1.00 0.00 N ATOM 0 H ARG A 46 -10.139 9.811 4.759 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.250 7.184 5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.475 9.848 4.382 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.370 8.447 4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.315 8.601 7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.289 9.916 6.629 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.351 11.286 6.135 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.345 9.980 6.751 1.00 0.00 H new ATOM 0 HE ARG A 46 -13.798 10.574 8.935 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -11.527 12.217 6.722 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.863 13.236 8.004 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.937 11.900 10.544 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -11.658 13.056 10.157 1.00 0.00 H new ATOM 729 N THR A 47 -11.436 8.625 2.242 1.00 0.00 N ATOM 730 CA THR A 47 -11.606 8.440 0.805 1.00 0.00 C ATOM 731 C THR A 47 -10.260 8.267 0.094 1.00 0.00 C ATOM 732 O THR A 47 -10.214 7.737 -1.014 1.00 0.00 O ATOM 733 CB THR A 47 -12.346 9.658 0.235 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.603 10.834 0.489 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.744 9.804 0.846 1.00 0.00 C ATOM 0 H THR A 47 -11.287 9.600 2.500 1.00 0.00 H new ATOM 0 HA THR A 47 -12.184 7.531 0.637 1.00 0.00 H new ATOM 0 HB THR A 47 -12.454 9.507 -0.839 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.079 11.608 0.122 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.238 10.677 0.419 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.331 8.912 0.629 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.658 9.928 1.926 1.00 0.00 H new ATOM 743 N CYS A 48 -9.178 8.734 0.729 1.00 0.00 N ATOM 744 CA CYS A 48 -7.845 8.877 0.166 1.00 0.00 C ATOM 745 C CYS A 48 -7.868 9.777 -1.066 1.00 0.00 C ATOM 746 O CYS A 48 -7.321 9.441 -2.113 1.00 0.00 O ATOM 747 CB CYS A 48 -7.158 7.522 -0.012 1.00 0.00 C ATOM 748 SG CYS A 48 -6.543 6.873 1.561 1.00 0.00 S ATOM 0 H CYS A 48 -9.220 9.037 1.702 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.205 9.400 0.877 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.860 6.812 -0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.329 7.623 -0.713 1.00 0.00 H new ATOM 753 N ARG A 49 -8.490 10.949 -0.898 1.00 0.00 N ATOM 754 CA ARG A 49 -8.477 12.063 -1.834 1.00 0.00 C ATOM 755 C ARG A 49 -7.743 13.225 -1.168 1.00 0.00 C ATOM 756 O ARG A 49 -7.638 13.265 0.058 1.00 0.00 O ATOM 757 CB ARG A 49 -9.914 12.471 -2.176 1.00 0.00 C ATOM 758 CG ARG A 49 -10.658 11.355 -2.919 1.00 0.00 C ATOM 759 CD ARG A 49 -12.120 11.724 -3.186 1.00 0.00 C ATOM 760 NE ARG A 49 -12.236 12.893 -4.070 1.00 0.00 N ATOM 761 CZ ARG A 49 -12.444 14.166 -3.689 1.00 0.00 C ATOM 762 NH1 ARG A 49 -12.545 14.505 -2.396 1.00 0.00 N ATOM 763 NH2 ARG A 49 -12.551 15.119 -4.625 1.00 0.00 N ATOM 0 H ARG A 49 -9.041 11.149 -0.063 1.00 0.00 H new ATOM 0 HA ARG A 49 -7.974 11.781 -2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.450 12.718 -1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -9.900 13.371 -2.790 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.156 11.151 -3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -10.616 10.437 -2.332 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.632 10.875 -3.638 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -12.621 11.932 -2.240 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.150 12.722 -5.072 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.464 13.790 -1.673 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.703 15.478 -2.135 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.475 14.875 -5.612 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -12.709 16.088 -4.350 1.00 0.00 H new ATOM 777 N CYS A 50 -7.246 14.179 -1.963 1.00 0.00 N ATOM 778 CA CYS A 50 -6.527 15.329 -1.436 1.00 0.00 C ATOM 779 C CYS A 50 -7.519 16.452 -1.134 1.00 0.00 C ATOM 780 O CYS A 50 -8.283 16.856 -2.010 1.00 0.00 O ATOM 781 CB CYS A 50 -5.458 15.806 -2.424 1.00 0.00 C ATOM 782 SG CYS A 50 -4.135 14.635 -2.824 1.00 0.00 S ATOM 0 H CYS A 50 -7.333 14.171 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.021 15.038 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.955 16.087 -3.352 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -5.001 16.710 -2.020 1.00 0.00 H new ATOM 787 N ASP A 51 -7.498 16.941 0.111 1.00 0.00 N ATOM 788 CA ASP A 51 -8.336 18.019 0.620 1.00 0.00 C ATOM 789 C ASP A 51 -7.454 19.126 1.203 1.00 0.00 C ATOM 790 O ASP A 51 -6.234 18.981 1.266 1.00 0.00 O ATOM 791 CB ASP A 51 -9.319 17.466 1.663 1.00 0.00 C ATOM 792 CG ASP A 51 -8.637 17.080 2.976 1.00 0.00 C ATOM 793 OD1 ASP A 51 -7.835 16.123 2.950 1.00 0.00 O ATOM 794 OD2 ASP A 51 -8.936 17.749 3.988 1.00 0.00 O ATOM 0 H ASP A 51 -6.864 16.574 0.821 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.921 18.450 -0.193 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.087 18.213 1.864 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.825 16.593 1.251 1.00 0.00 H new ATOM 799 N LYS A 52 -8.074 20.235 1.629 1.00 0.00 N ATOM 800 CA LYS A 52 -7.369 21.406 2.139 1.00 0.00 C ATOM 801 C LYS A 52 -6.414 21.012 3.275 1.00 0.00 C ATOM 802 O LYS A 52 -6.742 20.122 4.058 1.00 0.00 O ATOM 803 CB LYS A 52 -8.377 22.464 2.615 1.00 0.00 C ATOM 804 CG LYS A 52 -9.385 22.908 1.544 1.00 0.00 C ATOM 805 CD LYS A 52 -8.709 23.482 0.293 1.00 0.00 C ATOM 806 CE LYS A 52 -9.756 24.065 -0.661 1.00 0.00 C ATOM 807 NZ LYS A 52 -9.128 24.594 -1.883 1.00 0.00 N ATOM 0 H LYS A 52 -9.089 20.340 1.627 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.773 21.833 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.925 22.068 3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.829 23.339 2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -10.004 22.057 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -10.052 23.659 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.998 24.257 0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -8.142 22.700 -0.213 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.480 23.294 -0.926 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.307 24.860 -0.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.861 24.982 -2.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.455 25.346 -1.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.623 23.828 -2.373 1.00 0.00 H new ATOM 821 N PRO A 53 -5.227 21.638 3.369 1.00 0.00 N ATOM 822 CA PRO A 53 -4.195 21.228 4.304 1.00 0.00 C ATOM 823 C PRO A 53 -4.607 21.590 5.731 1.00 0.00 C ATOM 824 O PRO A 53 -4.713 22.767 6.072 1.00 0.00 O ATOM 825 CB PRO A 53 -2.926 21.956 3.856 1.00 0.00 C ATOM 826 CG PRO A 53 -3.461 23.228 3.200 1.00 0.00 C ATOM 827 CD PRO A 53 -4.766 22.754 2.558 1.00 0.00 C ATOM 0 HA PRO A 53 -4.031 20.150 4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -2.274 22.183 4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -2.345 21.356 3.155 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -3.633 24.018 3.931 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.766 23.624 2.459 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.505 23.555 2.539 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.604 22.446 1.525 1.00 0.00 H new