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 15 LYS NZ :NH3+ -160:sc= 0.662 (180deg=0.333) USER MOD Set 1.2: A 16 HIS : no HD1:sc= -0.113 K(o=0.55,f=-0.077) USER MOD Single : A 11 SER OG : rot 117:sc= 0.977 USER MOD Single : A 20 GLN : amide:sc= 0.645 K(o=0.65,f=-2.1) USER MOD Single : A 23 GLN : amide:sc= 0.305 X(o=0.3,f=-0.0026) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -116:sc= 0.112 (180deg=-0.171) USER MOD Single : A 28 SER OG : rot 15:sc= 0.569 USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0298) USER MOD Single : A 31 ASN : amide:sc= 0.89 K(o=0.89,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0147 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= -0.156 X(o=-0.16,f=-0.38) USER MOD Single : A 44 ASN : amide:sc= -0.552 K(o=-0.55,f=-9!) USER MOD Single : A 47 THR OG1 : rot -11:sc= 0.529 USER MOD Single : A 52 LYS NZ :NH3+ 171:sc=-0.000379 (180deg=-0.12) USER MOD ----------------------------------------------------------------- ATOM 97 N CYS A 7 -9.707 -10.850 1.342 1.00 0.00 N ATOM 98 CA CYS A 7 -10.719 -9.980 1.929 1.00 0.00 C ATOM 99 C CYS A 7 -11.262 -8.996 0.888 1.00 0.00 C ATOM 100 O CYS A 7 -11.017 -9.145 -0.309 1.00 0.00 O ATOM 101 CB CYS A 7 -10.129 -9.246 3.142 1.00 0.00 C ATOM 102 SG CYS A 7 -9.066 -10.208 4.257 1.00 0.00 S ATOM 0 HA CYS A 7 -11.558 -10.587 2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.553 -8.396 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -10.955 -8.842 3.727 1.00 0.00 H new ATOM 107 N GLY A 8 -12.007 -7.990 1.362 1.00 0.00 N ATOM 108 CA GLY A 8 -12.676 -6.979 0.555 1.00 0.00 C ATOM 109 C GLY A 8 -12.233 -5.571 0.959 1.00 0.00 C ATOM 110 O GLY A 8 -11.450 -5.414 1.895 1.00 0.00 O ATOM 0 H GLY A 8 -12.163 -7.858 2.361 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -12.454 -7.145 -0.499 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.756 -7.072 0.672 1.00 0.00 H new ATOM 114 N PRO A 9 -12.727 -4.540 0.256 1.00 0.00 N ATOM 115 CA PRO A 9 -12.277 -3.164 0.397 1.00 0.00 C ATOM 116 C PRO A 9 -12.679 -2.581 1.751 1.00 0.00 C ATOM 117 O PRO A 9 -13.751 -2.888 2.270 1.00 0.00 O ATOM 118 CB PRO A 9 -12.910 -2.404 -0.772 1.00 0.00 C ATOM 119 CG PRO A 9 -14.170 -3.212 -1.081 1.00 0.00 C ATOM 120 CD PRO A 9 -13.755 -4.648 -0.762 1.00 0.00 C ATOM 0 HA PRO A 9 -11.190 -3.089 0.369 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -13.149 -1.376 -0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.241 -2.359 -1.631 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -15.013 -2.892 -0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -14.472 -3.103 -2.122 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.603 -5.230 -0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -13.375 -5.153 -1.650 1.00 0.00 H new ATOM 128 N CYS A 10 -11.804 -1.737 2.315 1.00 0.00 N ATOM 129 CA CYS A 10 -12.038 -1.063 3.584 1.00 0.00 C ATOM 130 C CYS A 10 -13.271 -0.163 3.485 1.00 0.00 C ATOM 131 O CYS A 10 -14.226 -0.343 4.238 1.00 0.00 O ATOM 132 CB CYS A 10 -10.793 -0.271 4.008 1.00 0.00 C ATOM 133 SG CYS A 10 -9.477 -1.263 4.770 1.00 0.00 S ATOM 0 H CYS A 10 -10.905 -1.505 1.892 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.231 -1.810 4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.386 0.234 3.132 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -11.096 0.505 4.711 1.00 0.00 H new ATOM 138 N SER A 11 -13.255 0.795 2.551 1.00 0.00 N ATOM 139 CA SER A 11 -14.405 1.645 2.272 1.00 0.00 C ATOM 140 C SER A 11 -15.472 0.857 1.506 1.00 0.00 C ATOM 141 O SER A 11 -15.169 -0.160 0.883 1.00 0.00 O ATOM 142 CB SER A 11 -13.953 2.883 1.494 1.00 0.00 C ATOM 143 OG SER A 11 -13.022 3.609 2.268 1.00 0.00 O ATOM 0 H SER A 11 -12.441 0.998 1.970 1.00 0.00 H new ATOM 0 HA SER A 11 -14.850 1.977 3.210 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.502 2.586 0.547 1.00 0.00 H new ATOM 0 HB3 SER A 11 -14.812 3.510 1.256 1.00 0.00 H new ATOM 0 HG SER A 11 -12.155 3.621 1.811 1.00 0.00 H new ATOM 149 N GLU A 12 -16.722 1.334 1.570 1.00 0.00 N ATOM 150 CA GLU A 12 -17.894 0.670 1.008 1.00 0.00 C ATOM 151 C GLU A 12 -18.532 1.497 -0.117 1.00 0.00 C ATOM 152 O GLU A 12 -18.911 0.936 -1.144 1.00 0.00 O ATOM 153 CB GLU A 12 -18.878 0.312 2.133 1.00 0.00 C ATOM 154 CG GLU A 12 -19.290 1.498 3.019 1.00 0.00 C ATOM 155 CD GLU A 12 -20.350 1.096 4.042 1.00 0.00 C ATOM 156 OE1 GLU A 12 -20.088 0.126 4.786 1.00 0.00 O ATOM 157 OE2 GLU A 12 -21.404 1.770 4.066 1.00 0.00 O ATOM 0 H GLU A 12 -16.947 2.217 2.028 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.584 -0.263 0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -19.774 -0.123 1.690 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -18.428 -0.456 2.762 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -18.413 1.887 3.537 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -19.675 2.303 2.393 1.00 0.00 H new ATOM 164 N ARG A 13 -18.648 2.819 0.067 1.00 0.00 N ATOM 165 CA ARG A 13 -19.154 3.748 -0.939 1.00 0.00 C ATOM 166 C ARG A 13 -17.971 4.356 -1.689 1.00 0.00 C ATOM 167 O ARG A 13 -17.810 4.116 -2.884 1.00 0.00 O ATOM 168 CB ARG A 13 -20.021 4.837 -0.282 1.00 0.00 C ATOM 169 CG ARG A 13 -21.531 4.544 -0.286 1.00 0.00 C ATOM 170 CD ARG A 13 -21.976 3.365 0.588 1.00 0.00 C ATOM 171 NE ARG A 13 -21.658 2.070 -0.027 1.00 0.00 N ATOM 172 CZ ARG A 13 -22.059 0.874 0.430 1.00 0.00 C ATOM 173 NH1 ARG A 13 -22.795 0.771 1.545 1.00 0.00 N ATOM 174 NH2 ARG A 13 -21.713 -0.231 -0.243 1.00 0.00 N ATOM 0 H ARG A 13 -18.386 3.277 0.940 1.00 0.00 H new ATOM 0 HA ARG A 13 -19.788 3.215 -1.648 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -19.693 4.971 0.749 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -19.846 5.782 -0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -22.058 5.439 0.045 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -21.844 4.351 -1.312 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -21.490 3.432 1.561 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -23.050 3.429 0.763 1.00 0.00 H new ATOM 0 HE ARG A 13 -21.085 2.081 -0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -23.059 1.610 2.061 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -23.091 -0.147 1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -21.152 -0.157 -1.091 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -22.011 -1.147 0.093 1.00 0.00 H new ATOM 188 N ARG A 14 -17.146 5.144 -0.988 1.00 0.00 N ATOM 189 CA ARG A 14 -15.990 5.818 -1.569 1.00 0.00 C ATOM 190 C ARG A 14 -14.777 4.888 -1.555 1.00 0.00 C ATOM 191 O ARG A 14 -13.734 5.214 -0.991 1.00 0.00 O ATOM 192 CB ARG A 14 -15.731 7.146 -0.842 1.00 0.00 C ATOM 193 CG ARG A 14 -16.935 8.104 -0.789 1.00 0.00 C ATOM 194 CD ARG A 14 -17.393 8.610 -2.163 1.00 0.00 C ATOM 195 NE ARG A 14 -18.080 7.559 -2.923 1.00 0.00 N ATOM 196 CZ ARG A 14 -18.210 7.516 -4.258 1.00 0.00 C ATOM 197 NH1 ARG A 14 -17.864 8.562 -5.020 1.00 0.00 N ATOM 198 NH2 ARG A 14 -18.692 6.405 -4.831 1.00 0.00 N ATOM 0 H ARG A 14 -17.268 5.330 0.007 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.191 6.062 -2.612 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -15.414 6.929 0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -14.902 7.656 -1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -17.769 7.596 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -16.677 8.960 -0.166 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.060 9.462 -2.034 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -16.530 8.964 -2.728 1.00 0.00 H new ATOM 0 HE ARG A 14 -18.495 6.795 -2.390 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -17.495 9.409 -4.587 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -17.970 8.512 -6.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -18.955 5.606 -4.254 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -18.796 6.358 -5.845 1.00 0.00 H new ATOM 212 N LYS A 15 -14.941 3.726 -2.195 1.00 0.00 N ATOM 213 CA LYS A 15 -13.897 2.749 -2.459 1.00 0.00 C ATOM 214 C LYS A 15 -13.254 3.048 -3.819 1.00 0.00 C ATOM 215 O LYS A 15 -13.108 4.217 -4.170 1.00 0.00 O ATOM 216 CB LYS A 15 -14.480 1.337 -2.292 1.00 0.00 C ATOM 217 CG LYS A 15 -15.619 1.004 -3.267 1.00 0.00 C ATOM 218 CD LYS A 15 -16.221 -0.367 -2.942 1.00 0.00 C ATOM 219 CE LYS A 15 -17.302 -0.767 -3.953 1.00 0.00 C ATOM 220 NZ LYS A 15 -18.409 0.203 -3.993 1.00 0.00 N ATOM 0 H LYS A 15 -15.849 3.434 -2.557 1.00 0.00 H new ATOM 0 HA LYS A 15 -13.080 2.812 -1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -13.680 0.608 -2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.847 1.226 -1.272 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.392 1.770 -3.208 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -15.243 1.009 -4.290 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -15.432 -1.119 -2.937 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.649 -0.348 -1.940 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -16.857 -0.850 -4.945 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.692 -1.752 -3.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.250 -0.247 -4.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.628 0.520 -3.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -18.132 1.022 -4.572 1.00 0.00 H new ATOM 234 N HIS A 16 -12.882 2.010 -4.584 1.00 0.00 N ATOM 235 CA HIS A 16 -12.395 2.083 -5.962 1.00 0.00 C ATOM 236 C HIS A 16 -10.921 2.491 -6.027 1.00 0.00 C ATOM 237 O HIS A 16 -10.120 1.812 -6.666 1.00 0.00 O ATOM 238 CB HIS A 16 -13.288 2.963 -6.853 1.00 0.00 C ATOM 239 CG HIS A 16 -14.762 2.678 -6.697 1.00 0.00 C ATOM 240 ND1 HIS A 16 -15.614 3.521 -5.997 1.00 0.00 N ATOM 241 CD2 HIS A 16 -15.549 1.629 -7.109 1.00 0.00 C ATOM 242 CE1 HIS A 16 -16.836 2.963 -6.021 1.00 0.00 C ATOM 243 NE2 HIS A 16 -16.862 1.803 -6.680 1.00 0.00 N ATOM 0 H HIS A 16 -12.916 1.051 -4.237 1.00 0.00 H new ATOM 0 HA HIS A 16 -12.458 1.075 -6.371 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.102 4.011 -6.618 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.006 2.815 -7.895 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -15.197 0.786 -7.686 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -17.705 3.406 -5.556 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -17.660 1.186 -6.834 1.00 0.00 H new ATOM 251 N LEU A 17 -10.567 3.593 -5.355 1.00 0.00 N ATOM 252 CA LEU A 17 -9.219 4.145 -5.292 1.00 0.00 C ATOM 253 C LEU A 17 -8.226 3.221 -4.570 1.00 0.00 C ATOM 254 O LEU A 17 -7.023 3.477 -4.626 1.00 0.00 O ATOM 255 CB LEU A 17 -9.266 5.516 -4.593 1.00 0.00 C ATOM 256 CG LEU A 17 -9.696 6.675 -5.511 1.00 0.00 C ATOM 257 CD1 LEU A 17 -11.146 6.559 -5.996 1.00 0.00 C ATOM 258 CD2 LEU A 17 -9.527 8.000 -4.759 1.00 0.00 C ATOM 0 H LEU A 17 -11.241 4.142 -4.822 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.860 4.249 -6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.955 5.459 -3.751 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.280 5.737 -4.184 1.00 0.00 H new ATOM 0 HG LEU A 17 -9.059 6.634 -6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.384 7.407 -6.638 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -11.269 5.633 -6.558 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.818 6.554 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.830 8.825 -5.403 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -10.148 7.992 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.482 8.126 -4.475 1.00 0.00 H new ATOM 270 N PHE A 18 -8.700 2.165 -3.894 1.00 0.00 N ATOM 271 CA PHE A 18 -7.861 1.321 -3.058 1.00 0.00 C ATOM 272 C PHE A 18 -7.246 0.164 -3.842 1.00 0.00 C ATOM 273 O PHE A 18 -7.890 -0.447 -4.693 1.00 0.00 O ATOM 274 CB PHE A 18 -8.659 0.765 -1.874 1.00 0.00 C ATOM 275 CG PHE A 18 -9.088 1.800 -0.854 1.00 0.00 C ATOM 276 CD1 PHE A 18 -10.250 2.564 -1.063 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.338 1.980 0.324 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.681 3.473 -0.082 1.00 0.00 C ATOM 279 CE2 PHE A 18 -8.789 2.861 1.321 1.00 0.00 C ATOM 280 CZ PHE A 18 -9.960 3.611 1.117 1.00 0.00 C ATOM 0 H PHE A 18 -9.679 1.879 -3.917 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.051 1.951 -2.690 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -9.547 0.263 -2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -8.057 0.008 -1.371 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.812 2.452 -1.979 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.413 1.439 0.461 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.568 4.067 -0.249 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.236 2.962 2.243 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.305 4.292 1.880 1.00 0.00 H new ATOM 290 N VAL A 19 -5.988 -0.125 -3.501 1.00 0.00 N ATOM 291 CA VAL A 19 -5.222 -1.294 -3.893 1.00 0.00 C ATOM 292 C VAL A 19 -4.846 -1.975 -2.574 1.00 0.00 C ATOM 293 O VAL A 19 -4.275 -1.341 -1.688 1.00 0.00 O ATOM 294 CB VAL A 19 -4.017 -0.906 -4.773 1.00 0.00 C ATOM 295 CG1 VAL A 19 -4.511 -0.419 -6.142 1.00 0.00 C ATOM 296 CG2 VAL A 19 -3.110 0.176 -4.167 1.00 0.00 C ATOM 0 H VAL A 19 -5.447 0.499 -2.902 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.784 -1.983 -4.524 1.00 0.00 H new ATOM 0 HB VAL A 19 -3.414 -1.810 -4.859 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -3.656 -0.146 -6.761 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.073 -1.215 -6.630 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.155 0.450 -6.008 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -2.289 0.388 -4.852 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -3.688 1.085 -4.002 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.709 -0.176 -3.217 1.00 0.00 H new ATOM 306 N GLN A 20 -5.214 -3.252 -2.428 1.00 0.00 N ATOM 307 CA GLN A 20 -5.164 -3.966 -1.159 1.00 0.00 C ATOM 308 C GLN A 20 -4.137 -5.096 -1.187 1.00 0.00 C ATOM 309 O GLN A 20 -3.964 -5.755 -2.211 1.00 0.00 O ATOM 310 CB GLN A 20 -6.586 -4.446 -0.860 1.00 0.00 C ATOM 311 CG GLN A 20 -6.749 -5.020 0.550 1.00 0.00 C ATOM 312 CD GLN A 20 -8.213 -5.011 0.982 1.00 0.00 C ATOM 313 OE1 GLN A 20 -8.892 -3.997 0.843 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.714 -6.126 1.510 1.00 0.00 N ATOM 0 H GLN A 20 -5.559 -3.821 -3.201 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.827 -3.313 -0.354 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.277 -3.613 -0.987 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -6.866 -5.207 -1.589 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.365 -6.040 0.577 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.155 -4.437 1.254 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.124 -6.952 1.612 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.688 -6.154 1.812 1.00 0.00 H new ATOM 323 N ASP A 21 -3.449 -5.301 -0.055 1.00 0.00 N ATOM 324 CA ASP A 21 -2.348 -6.246 0.067 1.00 0.00 C ATOM 325 C ASP A 21 -2.844 -7.674 -0.194 1.00 0.00 C ATOM 326 O ASP A 21 -3.833 -8.079 0.416 1.00 0.00 O ATOM 327 CB ASP A 21 -1.726 -6.130 1.464 1.00 0.00 C ATOM 328 CG ASP A 21 -0.465 -6.983 1.599 1.00 0.00 C ATOM 329 OD1 ASP A 21 -0.617 -8.218 1.714 1.00 0.00 O ATOM 330 OD2 ASP A 21 0.632 -6.385 1.582 1.00 0.00 O ATOM 0 H ASP A 21 -3.651 -4.803 0.812 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.586 -6.013 -0.676 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.482 -5.087 1.667 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.455 -6.439 2.213 1.00 0.00 H new ATOM 335 N PRO A 22 -2.180 -8.442 -1.077 1.00 0.00 N ATOM 336 CA PRO A 22 -2.641 -9.749 -1.527 1.00 0.00 C ATOM 337 C PRO A 22 -2.604 -10.838 -0.449 1.00 0.00 C ATOM 338 O PRO A 22 -3.154 -11.913 -0.677 1.00 0.00 O ATOM 339 CB PRO A 22 -1.747 -10.111 -2.717 1.00 0.00 C ATOM 340 CG PRO A 22 -0.450 -9.363 -2.420 1.00 0.00 C ATOM 341 CD PRO A 22 -0.956 -8.076 -1.774 1.00 0.00 C ATOM 0 HA PRO A 22 -3.696 -9.692 -1.796 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.585 -11.187 -2.786 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.187 -9.794 -3.662 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.200 -9.926 -1.750 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.122 -9.165 -3.327 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.218 -7.668 -1.083 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.147 -7.309 -2.525 1.00 0.00 H new ATOM 349 N GLN A 23 -1.962 -10.589 0.701 1.00 0.00 N ATOM 350 CA GLN A 23 -1.802 -11.561 1.776 1.00 0.00 C ATOM 351 C GLN A 23 -2.492 -11.090 3.057 1.00 0.00 C ATOM 352 O GLN A 23 -3.271 -11.840 3.642 1.00 0.00 O ATOM 353 CB GLN A 23 -0.306 -11.800 2.025 1.00 0.00 C ATOM 354 CG GLN A 23 0.436 -12.358 0.802 1.00 0.00 C ATOM 355 CD GLN A 23 0.032 -13.793 0.466 1.00 0.00 C ATOM 356 OE1 GLN A 23 0.689 -14.737 0.896 1.00 0.00 O ATOM 357 NE2 GLN A 23 -1.041 -13.968 -0.308 1.00 0.00 N ATOM 0 H GLN A 23 -1.533 -9.687 0.908 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.274 -12.496 1.476 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.159 -10.861 2.325 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.190 -12.493 2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 23 0.239 -11.719 -0.059 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.510 -12.322 0.987 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -1.563 -13.160 -0.647 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.339 -14.910 -0.561 1.00 0.00 H new ATOM 366 N THR A 24 -2.203 -9.859 3.497 1.00 0.00 N ATOM 367 CA THR A 24 -2.597 -9.354 4.807 1.00 0.00 C ATOM 368 C THR A 24 -3.853 -8.474 4.763 1.00 0.00 C ATOM 369 O THR A 24 -4.300 -8.023 5.815 1.00 0.00 O ATOM 370 CB THR A 24 -1.416 -8.586 5.421 1.00 0.00 C ATOM 371 OG1 THR A 24 -1.084 -7.483 4.604 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.183 -9.480 5.595 1.00 0.00 C ATOM 0 H THR A 24 -1.682 -9.181 2.941 1.00 0.00 H new ATOM 0 HA THR A 24 -2.856 -10.211 5.429 1.00 0.00 H new ATOM 0 HB THR A 24 -1.725 -8.241 6.408 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.332 -6.996 5.001 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.629 -8.899 6.032 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.428 -10.313 6.254 1.00 0.00 H new ATOM 0 HG23 THR A 24 0.128 -9.864 4.624 1.00 0.00 H new ATOM 380 N CYS A 25 -4.423 -8.229 3.573 1.00 0.00 N ATOM 381 CA CYS A 25 -5.665 -7.483 3.379 1.00 0.00 C ATOM 382 C CYS A 25 -5.582 -6.010 3.810 1.00 0.00 C ATOM 383 O CYS A 25 -6.615 -5.353 3.928 1.00 0.00 O ATOM 384 CB CYS A 25 -6.848 -8.189 4.060 1.00 0.00 C ATOM 385 SG CYS A 25 -7.183 -9.881 3.511 1.00 0.00 S ATOM 0 H CYS A 25 -4.016 -8.556 2.697 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.833 -7.469 2.302 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -6.666 -8.206 5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.745 -7.591 3.898 1.00 0.00 H new ATOM 390 N LYS A 26 -4.376 -5.475 4.039 1.00 0.00 N ATOM 391 CA LYS A 26 -4.192 -4.091 4.453 1.00 0.00 C ATOM 392 C LYS A 26 -4.467 -3.164 3.270 1.00 0.00 C ATOM 393 O LYS A 26 -4.019 -3.433 2.156 1.00 0.00 O ATOM 394 CB LYS A 26 -2.773 -3.890 5.002 1.00 0.00 C ATOM 395 CG LYS A 26 -2.460 -4.777 6.217 1.00 0.00 C ATOM 396 CD LYS A 26 -3.279 -4.398 7.459 1.00 0.00 C ATOM 397 CE LYS A 26 -2.885 -5.253 8.669 1.00 0.00 C ATOM 398 NZ LYS A 26 -3.279 -6.662 8.498 1.00 0.00 N ATOM 0 H LYS A 26 -3.504 -5.995 3.941 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.895 -3.849 5.250 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.052 -4.100 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.644 -2.844 5.281 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.658 -5.818 5.961 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.398 -4.702 6.451 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.126 -3.344 7.691 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.341 -4.527 7.250 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.807 -5.193 8.820 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.355 -4.851 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.985 -6.915 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.687 -6.796 7.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.443 -7.272 8.604 1.00 0.00 H new ATOM 412 N CYS A 27 -5.208 -2.077 3.518 1.00 0.00 N ATOM 413 CA CYS A 27 -5.743 -1.201 2.485 1.00 0.00 C ATOM 414 C CYS A 27 -4.840 0.020 2.337 1.00 0.00 C ATOM 415 O CYS A 27 -4.444 0.630 3.330 1.00 0.00 O ATOM 416 CB CYS A 27 -7.142 -0.725 2.888 1.00 0.00 C ATOM 417 SG CYS A 27 -8.371 -2.017 3.214 1.00 0.00 S ATOM 0 H CYS A 27 -5.454 -1.782 4.463 1.00 0.00 H new ATOM 0 HA CYS A 27 -5.792 -1.749 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.049 -0.109 3.782 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.525 -0.081 2.096 1.00 0.00 H new ATOM 422 N SER A 28 -4.526 0.369 1.088 1.00 0.00 N ATOM 423 CA SER A 28 -3.757 1.550 0.725 1.00 0.00 C ATOM 424 C SER A 28 -4.353 2.165 -0.536 1.00 0.00 C ATOM 425 O SER A 28 -4.687 1.443 -1.469 1.00 0.00 O ATOM 426 CB SER A 28 -2.288 1.177 0.507 1.00 0.00 C ATOM 427 OG SER A 28 -2.171 0.032 -0.314 1.00 0.00 O ATOM 0 H SER A 28 -4.811 -0.183 0.279 1.00 0.00 H new ATOM 0 HA SER A 28 -3.802 2.281 1.533 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.761 2.013 0.047 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.810 0.989 1.469 1.00 0.00 H new ATOM 0 HG SER A 28 -3.025 -0.136 -0.765 1.00 0.00 H new ATOM 433 N CYS A 29 -4.479 3.494 -0.566 1.00 0.00 N ATOM 434 CA CYS A 29 -5.013 4.212 -1.716 1.00 0.00 C ATOM 435 C CYS A 29 -3.922 4.565 -2.719 1.00 0.00 C ATOM 436 O CYS A 29 -2.794 4.877 -2.343 1.00 0.00 O ATOM 437 CB CYS A 29 -5.779 5.456 -1.269 1.00 0.00 C ATOM 438 SG CYS A 29 -7.493 5.085 -0.842 1.00 0.00 S ATOM 0 H CYS A 29 -4.212 4.100 0.210 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.711 3.547 -2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -5.279 5.898 -0.407 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -5.758 6.199 -2.066 1.00 0.00 H new ATOM 443 N LYS A 30 -4.294 4.523 -4.004 1.00 0.00 N ATOM 444 CA LYS A 30 -3.462 4.950 -5.119 1.00 0.00 C ATOM 445 C LYS A 30 -3.078 6.423 -4.946 1.00 0.00 C ATOM 446 O LYS A 30 -1.911 6.779 -5.096 1.00 0.00 O ATOM 447 CB LYS A 30 -4.232 4.692 -6.422 1.00 0.00 C ATOM 448 CG LYS A 30 -3.476 5.083 -7.698 1.00 0.00 C ATOM 449 CD LYS A 30 -2.123 4.373 -7.821 1.00 0.00 C ATOM 450 CE LYS A 30 -1.565 4.523 -9.239 1.00 0.00 C ATOM 451 NZ LYS A 30 -0.224 3.925 -9.352 1.00 0.00 N ATOM 0 H LYS A 30 -5.209 4.180 -4.298 1.00 0.00 H new ATOM 0 HA LYS A 30 -2.531 4.384 -5.153 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -4.485 3.633 -6.475 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -5.172 5.243 -6.389 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.089 4.843 -8.567 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -3.319 6.162 -7.707 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.420 4.791 -7.101 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.237 3.316 -7.579 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.239 4.046 -9.950 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.518 5.579 -9.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.163 4.116 -10.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.402 4.339 -8.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.289 2.897 -9.206 1.00 0.00 H new ATOM 465 N ASN A 31 -4.058 7.271 -4.607 1.00 0.00 N ATOM 466 CA ASN A 31 -3.826 8.647 -4.199 1.00 0.00 C ATOM 467 C ASN A 31 -3.294 8.626 -2.765 1.00 0.00 C ATOM 468 O ASN A 31 -4.049 8.332 -1.841 1.00 0.00 O ATOM 469 CB ASN A 31 -5.135 9.440 -4.300 1.00 0.00 C ATOM 470 CG ASN A 31 -4.959 10.911 -3.922 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.867 11.467 -4.026 1.00 0.00 O ATOM 472 ND2 ASN A 31 -6.046 11.549 -3.484 1.00 0.00 N ATOM 0 H ASN A 31 -5.044 7.009 -4.611 1.00 0.00 H new ATOM 0 HA ASN A 31 -3.097 9.133 -4.847 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.519 9.373 -5.318 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.882 8.987 -3.647 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.989 12.533 -3.221 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.934 11.053 -3.412 1.00 0.00 H new ATOM 479 N THR A 32 -1.999 8.913 -2.588 1.00 0.00 N ATOM 480 CA THR A 32 -1.312 8.822 -1.306 1.00 0.00 C ATOM 481 C THR A 32 -1.147 10.197 -0.658 1.00 0.00 C ATOM 482 O THR A 32 -1.262 11.232 -1.314 1.00 0.00 O ATOM 483 CB THR A 32 0.068 8.174 -1.496 1.00 0.00 C ATOM 484 OG1 THR A 32 0.820 8.902 -2.444 1.00 0.00 O ATOM 485 CG2 THR A 32 -0.040 6.710 -1.932 1.00 0.00 C ATOM 0 H THR A 32 -1.393 9.220 -3.349 1.00 0.00 H new ATOM 0 HA THR A 32 -1.922 8.206 -0.645 1.00 0.00 H new ATOM 0 HB THR A 32 0.574 8.196 -0.531 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.698 8.482 -2.557 1.00 0.00 H new ATOM 0 HG21 THR A 32 0.959 6.292 -2.054 1.00 0.00 H new ATOM 0 HG22 THR A 32 -0.580 6.143 -1.173 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.576 6.651 -2.879 1.00 0.00 H new ATOM 493 N ASP A 33 -0.836 10.181 0.644 1.00 0.00 N ATOM 494 CA ASP A 33 -0.428 11.351 1.407 1.00 0.00 C ATOM 495 C ASP A 33 0.782 12.028 0.762 1.00 0.00 C ATOM 496 O ASP A 33 0.880 13.249 0.802 1.00 0.00 O ATOM 497 CB ASP A 33 -0.103 10.944 2.849 1.00 0.00 C ATOM 498 CG ASP A 33 -1.344 10.460 3.594 1.00 0.00 C ATOM 499 OD1 ASP A 33 -1.708 9.281 3.389 1.00 0.00 O ATOM 500 OD2 ASP A 33 -1.906 11.280 4.353 1.00 0.00 O ATOM 0 H ASP A 33 -0.864 9.329 1.204 1.00 0.00 H new ATOM 0 HA ASP A 33 -1.252 12.065 1.413 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.649 10.155 2.843 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.330 11.793 3.378 1.00 0.00 H new ATOM 505 N SER A 34 1.693 11.247 0.167 1.00 0.00 N ATOM 506 CA SER A 34 2.865 11.753 -0.533 1.00 0.00 C ATOM 507 C SER A 34 2.466 12.620 -1.731 1.00 0.00 C ATOM 508 O SER A 34 2.997 13.716 -1.904 1.00 0.00 O ATOM 509 CB SER A 34 3.739 10.575 -0.976 1.00 0.00 C ATOM 510 OG SER A 34 4.024 9.742 0.129 1.00 0.00 O ATOM 0 H SER A 34 1.629 10.229 0.163 1.00 0.00 H new ATOM 0 HA SER A 34 3.435 12.386 0.147 1.00 0.00 H new ATOM 0 HB2 SER A 34 3.228 10.003 -1.750 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.667 10.944 -1.413 1.00 0.00 H new ATOM 0 HG SER A 34 4.581 8.991 -0.163 1.00 0.00 H new ATOM 516 N ARG A 35 1.529 12.134 -2.556 1.00 0.00 N ATOM 517 CA ARG A 35 1.033 12.870 -3.713 1.00 0.00 C ATOM 518 C ARG A 35 0.331 14.154 -3.274 1.00 0.00 C ATOM 519 O ARG A 35 0.563 15.211 -3.858 1.00 0.00 O ATOM 520 CB ARG A 35 0.096 11.986 -4.544 1.00 0.00 C ATOM 521 CG ARG A 35 0.876 10.877 -5.258 1.00 0.00 C ATOM 522 CD ARG A 35 -0.089 9.975 -6.029 1.00 0.00 C ATOM 523 NE ARG A 35 0.620 8.855 -6.656 1.00 0.00 N ATOM 524 CZ ARG A 35 0.062 7.986 -7.513 1.00 0.00 C ATOM 525 NH1 ARG A 35 -1.229 8.097 -7.858 1.00 0.00 N ATOM 526 NH2 ARG A 35 0.805 7.000 -8.030 1.00 0.00 N ATOM 0 H ARG A 35 1.097 11.218 -2.435 1.00 0.00 H new ATOM 0 HA ARG A 35 1.881 13.150 -4.338 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.661 11.544 -3.897 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.429 12.597 -5.278 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.603 11.314 -5.942 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.436 10.288 -4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.853 9.592 -5.352 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.603 10.557 -6.794 1.00 0.00 H new ATOM 0 HE ARG A 35 1.605 8.728 -6.425 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.798 8.848 -7.468 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.642 7.430 -8.510 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.788 6.913 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.388 6.336 -8.682 1.00 0.00 H new ATOM 540 N CYS A 36 -0.523 14.071 -2.246 1.00 0.00 N ATOM 541 CA CYS A 36 -1.171 15.244 -1.676 1.00 0.00 C ATOM 542 C CYS A 36 -0.126 16.248 -1.178 1.00 0.00 C ATOM 543 O CYS A 36 -0.242 17.439 -1.453 1.00 0.00 O ATOM 544 CB CYS A 36 -2.122 14.845 -0.543 1.00 0.00 C ATOM 545 SG CYS A 36 -3.480 13.722 -0.962 1.00 0.00 S ATOM 0 H CYS A 36 -0.778 13.193 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.760 15.722 -2.459 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.531 14.381 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.552 15.756 -0.126 1.00 0.00 H new ATOM 550 N LYS A 37 0.896 15.769 -0.459 1.00 0.00 N ATOM 551 CA LYS A 37 1.959 16.585 0.113 1.00 0.00 C ATOM 552 C LYS A 37 2.726 17.345 -0.968 1.00 0.00 C ATOM 553 O LYS A 37 3.030 18.522 -0.784 1.00 0.00 O ATOM 554 CB LYS A 37 2.883 15.707 0.968 1.00 0.00 C ATOM 555 CG LYS A 37 3.946 16.532 1.700 1.00 0.00 C ATOM 556 CD LYS A 37 4.730 15.636 2.662 1.00 0.00 C ATOM 557 CE LYS A 37 5.821 16.444 3.368 1.00 0.00 C ATOM 558 NZ LYS A 37 6.574 15.609 4.318 1.00 0.00 N ATOM 0 H LYS A 37 1.004 14.775 -0.257 1.00 0.00 H new ATOM 0 HA LYS A 37 1.513 17.341 0.760 1.00 0.00 H new ATOM 0 HB2 LYS A 37 2.287 15.156 1.696 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.372 14.969 0.332 1.00 0.00 H new ATOM 0 HG2 LYS A 37 4.625 16.988 0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 37 3.472 17.345 2.251 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.054 15.203 3.399 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.178 14.807 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.503 16.862 2.628 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.370 17.284 3.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.306 16.184 4.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.925 15.230 5.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.023 14.822 3.808 1.00 0.00 H new ATOM 572 N ALA A 38 3.018 16.687 -2.097 1.00 0.00 N ATOM 573 CA ALA A 38 3.630 17.324 -3.257 1.00 0.00 C ATOM 574 C ALA A 38 2.792 18.505 -3.767 1.00 0.00 C ATOM 575 O ALA A 38 3.350 19.466 -4.293 1.00 0.00 O ATOM 576 CB ALA A 38 3.846 16.286 -4.362 1.00 0.00 C ATOM 0 H ALA A 38 2.833 15.692 -2.226 1.00 0.00 H new ATOM 0 HA ALA A 38 4.596 17.729 -2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.303 16.766 -5.227 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.502 15.496 -3.996 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.887 15.856 -4.650 1.00 0.00 H new ATOM 582 N ARG A 39 1.465 18.441 -3.589 1.00 0.00 N ATOM 583 CA ARG A 39 0.518 19.480 -3.978 1.00 0.00 C ATOM 584 C ARG A 39 0.125 20.358 -2.775 1.00 0.00 C ATOM 585 O ARG A 39 -0.835 21.119 -2.868 1.00 0.00 O ATOM 586 CB ARG A 39 -0.719 18.800 -4.590 1.00 0.00 C ATOM 587 CG ARG A 39 -0.390 18.123 -5.927 1.00 0.00 C ATOM 588 CD ARG A 39 -1.564 17.264 -6.409 1.00 0.00 C ATOM 589 NE ARG A 39 -1.654 16.008 -5.650 1.00 0.00 N ATOM 590 CZ ARG A 39 -2.589 15.063 -5.842 1.00 0.00 C ATOM 591 NH1 ARG A 39 -3.584 15.250 -6.720 1.00 0.00 N ATOM 592 NH2 ARG A 39 -2.525 13.920 -5.148 1.00 0.00 N ATOM 0 H ARG A 39 1.013 17.636 -3.156 1.00 0.00 H new ATOM 0 HA ARG A 39 0.981 20.140 -4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.109 18.059 -3.893 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.505 19.541 -4.740 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.157 18.881 -6.675 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.499 17.502 -5.816 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -2.494 17.823 -6.303 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.444 17.043 -7.470 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.956 15.842 -4.925 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -3.638 16.118 -7.252 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.287 14.524 -6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -1.770 13.771 -4.479 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -3.231 13.198 -5.288 1.00 0.00 H new ATOM 606 N GLN A 40 0.866 20.268 -1.659 1.00 0.00 N ATOM 607 CA GLN A 40 0.646 21.009 -0.422 1.00 0.00 C ATOM 608 C GLN A 40 -0.766 20.807 0.133 1.00 0.00 C ATOM 609 O GLN A 40 -1.470 21.762 0.455 1.00 0.00 O ATOM 610 CB GLN A 40 1.033 22.488 -0.584 1.00 0.00 C ATOM 611 CG GLN A 40 2.476 22.662 -1.083 1.00 0.00 C ATOM 612 CD GLN A 40 3.499 21.957 -0.190 1.00 0.00 C ATOM 613 OE1 GLN A 40 3.384 21.978 1.034 1.00 0.00 O ATOM 614 NE2 GLN A 40 4.502 21.323 -0.800 1.00 0.00 N ATOM 0 H GLN A 40 1.671 19.645 -1.599 1.00 0.00 H new ATOM 0 HA GLN A 40 1.313 20.596 0.335 1.00 0.00 H new ATOM 0 HB2 GLN A 40 0.348 22.966 -1.285 1.00 0.00 H new ATOM 0 HB3 GLN A 40 0.918 22.998 0.372 1.00 0.00 H new ATOM 0 HG2 GLN A 40 2.555 22.271 -2.097 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.714 23.725 -1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 40 4.564 21.328 -1.818 1.00 0.00 H new ATOM 0 HE22 GLN A 40 5.207 20.834 -0.248 1.00 0.00 H new ATOM 623 N LEU A 41 -1.153 19.534 0.248 1.00 0.00 N ATOM 624 CA LEU A 41 -2.400 19.040 0.807 1.00 0.00 C ATOM 625 C LEU A 41 -2.063 17.784 1.619 1.00 0.00 C ATOM 626 O LEU A 41 -0.916 17.342 1.623 1.00 0.00 O ATOM 627 CB LEU A 41 -3.367 18.706 -0.344 1.00 0.00 C ATOM 628 CG LEU A 41 -3.796 19.913 -1.197 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.535 19.424 -2.448 1.00 0.00 C ATOM 630 CD2 LEU A 41 -4.703 20.882 -0.431 1.00 0.00 C ATOM 0 H LEU A 41 -0.555 18.772 -0.072 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.879 19.780 1.448 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.895 17.969 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.259 18.239 0.073 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.888 20.451 -1.469 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.838 20.281 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.875 18.784 -3.034 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.419 18.859 -2.151 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.976 21.715 -1.079 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.605 20.360 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.174 21.261 0.443 1.00 0.00 H new ATOM 642 N GLU A 42 -3.055 17.192 2.293 1.00 0.00 N ATOM 643 CA GLU A 42 -2.921 15.886 2.932 1.00 0.00 C ATOM 644 C GLU A 42 -4.182 15.065 2.669 1.00 0.00 C ATOM 645 O GLU A 42 -5.259 15.619 2.457 1.00 0.00 O ATOM 646 CB GLU A 42 -2.635 16.027 4.434 1.00 0.00 C ATOM 647 CG GLU A 42 -1.219 16.551 4.736 1.00 0.00 C ATOM 648 CD GLU A 42 -0.108 15.640 4.210 1.00 0.00 C ATOM 649 OE1 GLU A 42 -0.294 14.405 4.274 1.00 0.00 O ATOM 650 OE2 GLU A 42 0.914 16.198 3.756 1.00 0.00 O ATOM 0 H GLU A 42 -3.978 17.611 2.409 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.067 15.362 2.502 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.367 16.704 4.875 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -2.767 15.058 4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.105 17.542 4.296 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.104 16.666 5.814 1.00 0.00 H new ATOM 657 N LEU A 43 -4.026 13.737 2.660 1.00 0.00 N ATOM 658 CA LEU A 43 -5.050 12.797 2.235 1.00 0.00 C ATOM 659 C LEU A 43 -6.061 12.536 3.352 1.00 0.00 C ATOM 660 O LEU A 43 -5.679 12.384 4.512 1.00 0.00 O ATOM 661 CB LEU A 43 -4.358 11.481 1.839 1.00 0.00 C ATOM 662 CG LEU A 43 -5.267 10.460 1.137 1.00 0.00 C ATOM 663 CD1 LEU A 43 -5.481 10.838 -0.333 1.00 0.00 C ATOM 664 CD2 LEU A 43 -4.626 9.071 1.211 1.00 0.00 C ATOM 0 H LEU A 43 -3.162 13.283 2.956 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.595 13.216 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.519 11.711 1.182 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.943 11.021 2.736 1.00 0.00 H new ATOM 0 HG LEU A 43 -6.233 10.455 1.641 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -6.128 10.100 -0.808 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.948 11.821 -0.392 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.520 10.862 -0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.270 8.346 0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.654 9.092 0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.497 8.785 2.255 1.00 0.00 H new ATOM 676 N ASN A 44 -7.347 12.455 2.990 1.00 0.00 N ATOM 677 CA ASN A 44 -8.394 11.963 3.870 1.00 0.00 C ATOM 678 C ASN A 44 -8.449 10.456 3.631 1.00 0.00 C ATOM 679 O ASN A 44 -8.771 10.026 2.529 1.00 0.00 O ATOM 680 CB ASN A 44 -9.739 12.615 3.526 1.00 0.00 C ATOM 681 CG ASN A 44 -10.891 11.875 4.194 1.00 0.00 C ATOM 682 OD1 ASN A 44 -11.383 10.885 3.662 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.324 12.338 5.362 1.00 0.00 N ATOM 0 H ASN A 44 -7.685 12.733 2.069 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.190 12.200 4.914 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.735 13.656 3.848 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.881 12.616 2.445 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.089 11.867 5.845 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -10.891 13.164 5.775 1.00 0.00 H new ATOM 690 N GLU A 45 -8.129 9.653 4.649 1.00 0.00 N ATOM 691 CA GLU A 45 -7.933 8.215 4.499 1.00 0.00 C ATOM 692 C GLU A 45 -9.203 7.466 4.072 1.00 0.00 C ATOM 693 O GLU A 45 -9.105 6.353 3.558 1.00 0.00 O ATOM 694 CB GLU A 45 -7.380 7.623 5.805 1.00 0.00 C ATOM 695 CG GLU A 45 -6.108 8.321 6.313 1.00 0.00 C ATOM 696 CD GLU A 45 -5.007 8.380 5.257 1.00 0.00 C ATOM 697 OE1 GLU A 45 -4.588 7.291 4.808 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.604 9.513 4.917 1.00 0.00 O ATOM 0 H GLU A 45 -7.999 9.987 5.604 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.213 8.080 3.692 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.149 7.684 6.575 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.166 6.565 5.652 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.356 9.334 6.630 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.735 7.794 7.191 1.00 0.00 H new ATOM 705 N ARG A 46 -10.385 8.057 4.287 1.00 0.00 N ATOM 706 CA ARG A 46 -11.664 7.397 4.075 1.00 0.00 C ATOM 707 C ARG A 46 -12.038 7.392 2.591 1.00 0.00 C ATOM 708 O ARG A 46 -12.232 6.323 2.014 1.00 0.00 O ATOM 709 CB ARG A 46 -12.745 8.077 4.928 1.00 0.00 C ATOM 710 CG ARG A 46 -12.413 7.975 6.423 1.00 0.00 C ATOM 711 CD ARG A 46 -13.503 8.634 7.271 1.00 0.00 C ATOM 712 NE ARG A 46 -13.162 8.566 8.697 1.00 0.00 N ATOM 713 CZ ARG A 46 -13.884 9.114 9.688 1.00 0.00 C ATOM 714 NH1 ARG A 46 -15.007 9.797 9.425 1.00 0.00 N ATOM 715 NH2 ARG A 46 -13.475 8.975 10.956 1.00 0.00 N ATOM 0 H ARG A 46 -10.473 9.018 4.617 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.583 6.356 4.388 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.832 9.125 4.642 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.712 7.612 4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -12.310 6.927 6.706 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -11.454 8.454 6.620 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -13.625 9.675 6.970 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -14.457 8.137 7.096 1.00 0.00 H new ATOM 0 HE ARG A 46 -12.312 8.064 8.955 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -15.324 9.906 8.462 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -15.545 10.208 10.188 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -12.621 8.456 11.163 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -14.017 9.388 11.715 1.00 0.00 H new ATOM 729 N THR A 47 -12.143 8.578 1.979 1.00 0.00 N ATOM 730 CA THR A 47 -12.529 8.731 0.576 1.00 0.00 C ATOM 731 C THR A 47 -11.307 8.916 -0.336 1.00 0.00 C ATOM 732 O THR A 47 -11.450 8.857 -1.556 1.00 0.00 O ATOM 733 CB THR A 47 -13.573 9.855 0.424 1.00 0.00 C ATOM 734 OG1 THR A 47 -13.890 10.066 -0.938 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.147 11.178 1.067 1.00 0.00 C ATOM 0 H THR A 47 -11.960 9.464 2.450 1.00 0.00 H new ATOM 0 HA THR A 47 -13.003 7.807 0.245 1.00 0.00 H new ATOM 0 HB THR A 47 -14.457 9.512 0.961 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.249 9.585 -1.501 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.930 11.922 0.921 1.00 0.00 H new ATOM 0 HG22 THR A 47 -12.984 11.028 2.134 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.224 11.527 0.604 1.00 0.00 H new ATOM 743 N CYS A 48 -10.117 9.136 0.239 1.00 0.00 N ATOM 744 CA CYS A 48 -8.856 9.282 -0.477 1.00 0.00 C ATOM 745 C CYS A 48 -8.892 10.439 -1.468 1.00 0.00 C ATOM 746 O CYS A 48 -8.539 10.288 -2.637 1.00 0.00 O ATOM 747 CB CYS A 48 -8.402 7.948 -1.068 1.00 0.00 C ATOM 748 SG CYS A 48 -8.093 6.717 0.218 1.00 0.00 S ATOM 0 H CYS A 48 -10.009 9.219 1.250 1.00 0.00 H new ATOM 0 HA CYS A 48 -8.082 9.562 0.237 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.164 7.575 -1.753 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.494 8.099 -1.653 1.00 0.00 H new ATOM 753 N ARG A 49 -9.301 11.606 -0.959 1.00 0.00 N ATOM 754 CA ARG A 49 -9.222 12.888 -1.641 1.00 0.00 C ATOM 755 C ARG A 49 -8.188 13.738 -0.897 1.00 0.00 C ATOM 756 O ARG A 49 -8.027 13.584 0.315 1.00 0.00 O ATOM 757 CB ARG A 49 -10.595 13.582 -1.638 1.00 0.00 C ATOM 758 CG ARG A 49 -11.779 12.676 -2.014 1.00 0.00 C ATOM 759 CD ARG A 49 -11.714 12.085 -3.425 1.00 0.00 C ATOM 760 NE ARG A 49 -12.830 11.151 -3.631 1.00 0.00 N ATOM 761 CZ ARG A 49 -12.950 10.304 -4.666 1.00 0.00 C ATOM 762 NH1 ARG A 49 -12.070 10.325 -5.676 1.00 0.00 N ATOM 763 NH2 ARG A 49 -13.963 9.427 -4.687 1.00 0.00 N ATOM 0 H ARG A 49 -9.710 11.679 -0.027 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.927 12.752 -2.681 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.774 13.996 -0.646 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.563 14.421 -2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.835 11.858 -1.295 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.701 13.249 -1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -11.756 12.884 -4.165 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.765 11.568 -3.568 1.00 0.00 H new ATOM 0 HE ARG A 49 -13.573 11.146 -2.932 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.297 10.990 -5.665 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.173 9.676 -6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -14.636 9.406 -3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -14.061 8.780 -5.469 1.00 0.00 H new ATOM 777 N CYS A 50 -7.498 14.637 -1.608 1.00 0.00 N ATOM 778 CA CYS A 50 -6.513 15.527 -1.006 1.00 0.00 C ATOM 779 C CYS A 50 -7.228 16.795 -0.545 1.00 0.00 C ATOM 780 O CYS A 50 -7.942 17.421 -1.326 1.00 0.00 O ATOM 781 CB CYS A 50 -5.414 15.885 -2.010 1.00 0.00 C ATOM 782 SG CYS A 50 -4.376 14.535 -2.617 1.00 0.00 S ATOM 0 H CYS A 50 -7.610 14.764 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 50 -6.043 15.026 -0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.885 16.362 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.765 16.629 -1.549 1.00 0.00 H new ATOM 787 N ASP A 51 -7.039 17.154 0.729 1.00 0.00 N ATOM 788 CA ASP A 51 -7.711 18.263 1.393 1.00 0.00 C ATOM 789 C ASP A 51 -6.709 19.048 2.243 1.00 0.00 C ATOM 790 O ASP A 51 -5.504 18.823 2.141 1.00 0.00 O ATOM 791 CB ASP A 51 -8.875 17.707 2.226 1.00 0.00 C ATOM 792 CG ASP A 51 -8.388 16.843 3.387 1.00 0.00 C ATOM 793 OD1 ASP A 51 -8.144 15.641 3.146 1.00 0.00 O ATOM 794 OD2 ASP A 51 -8.271 17.401 4.500 1.00 0.00 O ATOM 0 H ASP A 51 -6.391 16.660 1.342 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.119 18.959 0.661 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -9.470 18.534 2.614 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.530 17.117 1.585 1.00 0.00 H new ATOM 799 N LYS A 52 -7.213 19.972 3.074 1.00 0.00 N ATOM 800 CA LYS A 52 -6.425 20.855 3.923 1.00 0.00 C ATOM 801 C LYS A 52 -5.262 20.119 4.611 1.00 0.00 C ATOM 802 O LYS A 52 -5.475 19.038 5.162 1.00 0.00 O ATOM 803 CB LYS A 52 -7.336 21.552 4.950 1.00 0.00 C ATOM 804 CG LYS A 52 -8.059 20.584 5.899 1.00 0.00 C ATOM 805 CD LYS A 52 -8.927 21.347 6.905 1.00 0.00 C ATOM 806 CE LYS A 52 -9.694 20.389 7.825 1.00 0.00 C ATOM 807 NZ LYS A 52 -8.791 19.553 8.637 1.00 0.00 N ATOM 0 H LYS A 52 -8.217 20.124 3.171 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.972 21.614 3.285 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.737 22.245 5.541 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.079 22.146 4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -8.681 19.900 5.322 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.327 19.977 6.432 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.298 22.004 7.505 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.633 21.983 6.370 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -10.344 20.964 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -10.337 19.747 7.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.344 19.034 9.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.297 18.876 8.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.094 20.159 9.116 1.00 0.00 H new ATOM 821 N PRO A 53 -4.037 20.675 4.583 1.00 0.00 N ATOM 822 CA PRO A 53 -2.889 20.158 5.309 1.00 0.00 C ATOM 823 C PRO A 53 -3.212 19.811 6.764 1.00 0.00 C ATOM 824 O PRO A 53 -3.572 20.686 7.550 1.00 0.00 O ATOM 825 CB PRO A 53 -1.822 21.252 5.222 1.00 0.00 C ATOM 826 CG PRO A 53 -2.116 21.898 3.875 1.00 0.00 C ATOM 827 CD PRO A 53 -3.641 21.830 3.791 1.00 0.00 C ATOM 0 HA PRO A 53 -2.551 19.219 4.870 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -1.906 21.966 6.041 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -0.814 20.839 5.262 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -1.754 22.925 3.832 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -1.641 21.358 3.056 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.094 22.742 4.179 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.970 21.725 2.757 1.00 0.00 H new