USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 327 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 12 CYS SG : rot -128:sc= 1.31 USER MOD Set 1.2: A 15 CYS SG : rot 130:sc= 1.22 USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.0354 K(o=-4.3,f=-6.7!) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -1.19 K(o=-4.3,f=-2.6) USER MOD Set 1.5: A 35 CYS SG : rot -150:sc= -5.56! USER MOD Set 2.1: A 24 CYS SG : rot -163:sc= 3.35 USER MOD Set 2.2: A 26 THR OG1 : rot 87:sc= 1.09 USER MOD Set 2.3: A 27 CYS SG : rot 135:sc= 0.823 USER MOD Set 2.4: A 50 CYS SG : rot 56:sc= 1.55 USER MOD Set 2.5: A 53 CYS SG : rot 119:sc= 0.37 USER MOD Single : A 8 HIS : no HD1:sc= -1.37 K(o=-1.4,f=-5.2!) USER MOD Single : A 9 MET CE :methyl 179:sc= 0 (180deg=-0.00104) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= -1.12 USER MOD Single : A 29 SER OG : rot 180:sc= -0.186 USER MOD Single : A 30 SER OG : rot 169:sc= 1.09 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.987 USER MOD Single : A 37 ASN : amide:sc= -0.019 X(o=-0.019,f=-0.33) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -8.394 5.953 6.413 1.00 0.00 N ATOM 91 CA HIS A 8 -7.171 5.935 5.642 1.00 0.00 C ATOM 92 C HIS A 8 -6.779 7.352 5.268 1.00 0.00 C ATOM 93 O HIS A 8 -7.643 8.215 5.079 1.00 0.00 O ATOM 94 CB HIS A 8 -7.353 5.093 4.380 1.00 0.00 C ATOM 95 CG HIS A 8 -7.009 3.655 4.577 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.822 2.652 4.110 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.942 3.109 5.201 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.233 1.523 4.461 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.094 1.754 5.121 1.00 0.00 N ATOM 0 HA HIS A 8 -6.379 5.492 6.246 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -8.388 5.170 4.046 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.730 5.503 3.585 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.128 3.640 5.671 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.622 0.539 4.243 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.457 1.050 5.495 1.00 0.00 H new ATOM 107 N MET A 9 -5.486 7.587 5.163 1.00 0.00 N ATOM 108 CA MET A 9 -4.974 8.892 4.776 1.00 0.00 C ATOM 109 C MET A 9 -5.336 9.190 3.327 1.00 0.00 C ATOM 110 O MET A 9 -5.271 8.308 2.467 1.00 0.00 O ATOM 111 CB MET A 9 -3.455 8.958 4.961 1.00 0.00 C ATOM 112 CG MET A 9 -2.989 8.584 6.357 1.00 0.00 C ATOM 113 SD MET A 9 -1.498 7.568 6.337 1.00 0.00 S ATOM 114 CE MET A 9 -1.076 7.570 8.076 1.00 0.00 C ATOM 0 H MET A 9 -4.765 6.888 5.341 1.00 0.00 H new ATOM 0 HA MET A 9 -5.432 9.643 5.420 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.982 8.292 4.240 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.115 9.968 4.733 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.799 9.492 6.929 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.785 8.045 6.870 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.182 6.967 8.234 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.887 8.592 8.403 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.902 7.152 8.651 1.00 0.00 H new ATOM 124 N GLU A 10 -5.743 10.425 3.068 1.00 0.00 N ATOM 125 CA GLU A 10 -6.138 10.848 1.726 1.00 0.00 C ATOM 126 C GLU A 10 -4.914 10.996 0.831 1.00 0.00 C ATOM 127 O GLU A 10 -5.024 11.099 -0.392 1.00 0.00 O ATOM 128 CB GLU A 10 -6.898 12.178 1.781 1.00 0.00 C ATOM 129 CG GLU A 10 -7.719 12.373 3.046 1.00 0.00 C ATOM 130 CD GLU A 10 -6.905 12.947 4.189 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.527 14.134 4.119 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.630 12.205 5.158 1.00 0.00 O ATOM 0 H GLU A 10 -5.809 11.159 3.774 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.793 10.082 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.183 12.996 1.695 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.560 12.241 0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.556 13.037 2.832 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.142 11.416 3.351 1.00 0.00 H new ATOM 139 N PHE A 11 -3.749 10.959 1.451 1.00 0.00 N ATOM 140 CA PHE A 11 -2.490 11.032 0.741 1.00 0.00 C ATOM 141 C PHE A 11 -1.560 9.951 1.265 1.00 0.00 C ATOM 142 O PHE A 11 -1.672 9.542 2.420 1.00 0.00 O ATOM 143 CB PHE A 11 -1.853 12.418 0.920 1.00 0.00 C ATOM 144 CG PHE A 11 -1.537 12.764 2.351 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.514 13.276 3.189 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.261 12.577 2.855 1.00 0.00 C ATOM 147 CE1 PHE A 11 -2.225 13.588 4.504 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.035 12.888 4.168 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.949 13.396 4.992 1.00 0.00 C ATOM 0 H PHE A 11 -3.651 10.877 2.463 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.665 10.875 -0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.935 12.463 0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.527 13.172 0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.513 13.433 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.513 12.183 2.213 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.997 13.982 5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.034 12.734 4.549 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.720 13.643 6.018 1.00 0.00 H new ATOM 159 N CYS A 12 -0.629 9.502 0.441 1.00 0.00 N ATOM 160 CA CYS A 12 0.337 8.523 0.888 1.00 0.00 C ATOM 161 C CYS A 12 1.357 9.206 1.785 1.00 0.00 C ATOM 162 O CYS A 12 1.814 10.311 1.483 1.00 0.00 O ATOM 163 CB CYS A 12 1.018 7.838 -0.298 1.00 0.00 C ATOM 164 SG CYS A 12 2.815 7.915 -0.259 1.00 0.00 S ATOM 0 H CYS A 12 -0.524 9.798 -0.530 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.176 7.746 1.454 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.710 6.793 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.665 8.298 -1.221 1.00 0.00 H new ATOM 0 HG CYS A 12 3.254 8.386 -1.388 1.00 0.00 H new ATOM 170 N ARG A 13 1.594 8.602 2.941 1.00 0.00 N ATOM 171 CA ARG A 13 2.434 9.189 3.984 1.00 0.00 C ATOM 172 C ARG A 13 3.775 9.699 3.450 1.00 0.00 C ATOM 173 O ARG A 13 4.279 10.725 3.903 1.00 0.00 O ATOM 174 CB ARG A 13 2.682 8.148 5.077 1.00 0.00 C ATOM 175 CG ARG A 13 2.470 8.671 6.486 1.00 0.00 C ATOM 176 CD ARG A 13 3.415 8.005 7.470 1.00 0.00 C ATOM 177 NE ARG A 13 3.086 6.595 7.686 1.00 0.00 N ATOM 178 CZ ARG A 13 2.501 6.132 8.793 1.00 0.00 C ATOM 179 NH1 ARG A 13 2.106 6.971 9.741 1.00 0.00 N ATOM 180 NH2 ARG A 13 2.299 4.831 8.940 1.00 0.00 N ATOM 0 H ARG A 13 1.210 7.689 3.186 1.00 0.00 H new ATOM 0 HA ARG A 13 1.900 10.051 4.384 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.020 7.298 4.912 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.703 7.778 4.987 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.625 9.750 6.503 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.439 8.492 6.791 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.437 8.085 7.100 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.378 8.535 8.422 1.00 0.00 H new ATOM 0 HE ARG A 13 3.317 5.929 6.949 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.249 7.974 9.626 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.659 6.613 10.585 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.590 4.184 8.208 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.852 4.477 9.786 1.00 0.00 H new ATOM 194 N VAL A 14 4.389 8.922 2.567 1.00 0.00 N ATOM 195 CA VAL A 14 5.738 9.221 2.089 1.00 0.00 C ATOM 196 C VAL A 14 5.750 10.300 1.004 1.00 0.00 C ATOM 197 O VAL A 14 6.660 11.124 0.953 1.00 0.00 O ATOM 198 CB VAL A 14 6.424 7.951 1.556 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.912 8.184 1.348 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.201 6.796 2.518 1.00 0.00 C ATOM 0 H VAL A 14 3.977 8.080 2.166 1.00 0.00 H new ATOM 0 HA VAL A 14 6.290 9.604 2.947 1.00 0.00 H new ATOM 0 HB VAL A 14 5.982 7.701 0.592 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.374 7.272 0.971 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.057 8.989 0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.373 8.459 2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.690 5.902 2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.621 7.048 3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.132 6.609 2.621 1.00 0.00 H new ATOM 210 N CYS A 15 4.716 10.320 0.173 1.00 0.00 N ATOM 211 CA CYS A 15 4.618 11.315 -0.894 1.00 0.00 C ATOM 212 C CYS A 15 4.141 12.649 -0.347 1.00 0.00 C ATOM 213 O CYS A 15 4.324 13.685 -0.994 1.00 0.00 O ATOM 214 CB CYS A 15 3.613 10.871 -1.965 1.00 0.00 C ATOM 215 SG CYS A 15 4.228 9.657 -3.171 1.00 0.00 S ATOM 0 H CYS A 15 3.936 9.664 0.214 1.00 0.00 H new ATOM 0 HA CYS A 15 5.613 11.416 -1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.741 10.449 -1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.274 11.754 -2.507 1.00 0.00 H new ATOM 0 HG CYS A 15 3.389 8.668 -3.258 1.00 0.00 H new ATOM 220 N LYS A 16 3.260 12.553 0.651 1.00 0.00 N ATOM 221 CA LYS A 16 2.442 13.682 1.081 1.00 0.00 C ATOM 222 C LYS A 16 1.445 14.001 -0.029 1.00 0.00 C ATOM 223 O LYS A 16 0.816 15.060 -0.052 1.00 0.00 O ATOM 224 CB LYS A 16 3.296 14.906 1.431 1.00 0.00 C ATOM 225 CG LYS A 16 3.930 14.825 2.810 1.00 0.00 C ATOM 226 CD LYS A 16 3.546 16.015 3.672 1.00 0.00 C ATOM 227 CE LYS A 16 2.259 15.758 4.441 1.00 0.00 C ATOM 228 NZ LYS A 16 1.405 16.971 4.521 1.00 0.00 N ATOM 0 H LYS A 16 3.096 11.696 1.179 1.00 0.00 H new ATOM 0 HA LYS A 16 1.909 13.414 1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.082 15.017 0.684 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.675 15.800 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.618 13.903 3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.015 14.782 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.352 16.232 4.373 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.425 16.897 3.043 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.703 14.955 3.958 1.00 0.00 H new ATOM 0 HE3 LYS A 16 2.500 15.418 5.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.539 16.751 5.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.925 17.731 5.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.152 17.282 3.561 1.00 0.00 H new ATOM 242 N ASP A 17 1.306 13.034 -0.935 1.00 0.00 N ATOM 243 CA ASP A 17 0.406 13.123 -2.072 1.00 0.00 C ATOM 244 C ASP A 17 -0.369 11.820 -2.209 1.00 0.00 C ATOM 245 O ASP A 17 0.149 10.745 -1.884 1.00 0.00 O ATOM 246 CB ASP A 17 1.194 13.402 -3.356 1.00 0.00 C ATOM 247 CG ASP A 17 0.352 13.232 -4.608 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.368 14.184 -4.978 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.405 12.143 -5.226 1.00 0.00 O ATOM 0 H ASP A 17 1.825 12.157 -0.895 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.292 13.944 -1.910 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.587 14.418 -3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.051 12.730 -3.405 1.00 0.00 H new ATOM 254 N GLY A 18 -1.621 11.914 -2.620 1.00 0.00 N ATOM 255 CA GLY A 18 -2.453 10.738 -2.722 1.00 0.00 C ATOM 256 C GLY A 18 -3.239 10.688 -4.011 1.00 0.00 C ATOM 257 O GLY A 18 -4.457 10.499 -3.987 1.00 0.00 O ATOM 0 H GLY A 18 -2.077 12.787 -2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.828 9.848 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.144 10.713 -1.879 1.00 0.00 H new ATOM 261 N GLY A 19 -2.542 10.814 -5.136 1.00 0.00 N ATOM 262 CA GLY A 19 -3.194 10.692 -6.424 1.00 0.00 C ATOM 263 C GLY A 19 -3.771 9.306 -6.600 1.00 0.00 C ATOM 264 O GLY A 19 -4.984 9.107 -6.504 1.00 0.00 O ATOM 0 H GLY A 19 -1.540 10.998 -5.177 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.987 11.435 -6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.479 10.898 -7.220 1.00 0.00 H new ATOM 268 N GLU A 20 -2.880 8.337 -6.546 1.00 0.00 N ATOM 269 CA GLU A 20 -3.268 6.952 -6.378 1.00 0.00 C ATOM 270 C GLU A 20 -2.923 6.563 -4.954 1.00 0.00 C ATOM 271 O GLU A 20 -2.179 7.290 -4.300 1.00 0.00 O ATOM 272 CB GLU A 20 -2.521 6.058 -7.369 1.00 0.00 C ATOM 273 CG GLU A 20 -2.952 6.259 -8.812 1.00 0.00 C ATOM 274 CD GLU A 20 -3.887 5.172 -9.294 1.00 0.00 C ATOM 275 OE1 GLU A 20 -3.550 3.978 -9.141 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.961 5.505 -9.835 1.00 0.00 O ATOM 0 H GLU A 20 -1.873 8.486 -6.617 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.334 6.827 -6.568 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.452 6.253 -7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.677 5.015 -7.094 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.444 7.227 -8.909 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -2.069 6.284 -9.451 1.00 0.00 H new ATOM 283 N LEU A 21 -3.449 5.462 -4.453 1.00 0.00 N ATOM 284 CA LEU A 21 -3.133 5.059 -3.092 1.00 0.00 C ATOM 285 C LEU A 21 -3.284 3.567 -2.865 1.00 0.00 C ATOM 286 O LEU A 21 -4.291 2.963 -3.229 1.00 0.00 O ATOM 287 CB LEU A 21 -3.970 5.841 -2.082 1.00 0.00 C ATOM 288 CG LEU A 21 -3.290 7.116 -1.594 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.241 8.006 -0.823 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.096 6.766 -0.734 1.00 0.00 C ATOM 0 H LEU A 21 -4.084 4.840 -4.953 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.080 5.296 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.927 6.099 -2.536 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.185 5.201 -1.226 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.960 7.671 -2.472 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.715 8.902 -0.494 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -5.075 8.290 -1.465 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.619 7.468 0.046 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.615 7.681 -0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.425 6.183 0.126 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.386 6.181 -1.318 1.00 0.00 H new ATOM 302 N LEU A 22 -2.303 3.023 -2.165 1.00 0.00 N ATOM 303 CA LEU A 22 -2.316 1.639 -1.734 1.00 0.00 C ATOM 304 C LEU A 22 -2.342 1.615 -0.212 1.00 0.00 C ATOM 305 O LEU A 22 -1.416 2.108 0.431 1.00 0.00 O ATOM 306 CB LEU A 22 -1.073 0.915 -2.261 1.00 0.00 C ATOM 307 CG LEU A 22 -1.267 -0.563 -2.592 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.150 -0.729 -3.819 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.083 -1.230 -2.809 1.00 0.00 C ATOM 0 H LEU A 22 -1.469 3.535 -1.878 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.195 1.128 -2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.727 1.428 -3.158 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.280 1.003 -1.518 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.765 -1.045 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.275 -1.790 -4.037 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.125 -0.280 -3.629 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.684 -0.236 -4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.066 -2.284 -3.045 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.601 -0.743 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.682 -1.142 -1.903 1.00 0.00 H new ATOM 321 N CYS A 23 -3.472 1.238 0.351 1.00 0.00 N ATOM 322 CA CYS A 23 -3.673 1.349 1.787 1.00 0.00 C ATOM 323 C CYS A 23 -3.812 -0.023 2.442 1.00 0.00 C ATOM 324 O CYS A 23 -4.450 -0.919 1.892 1.00 0.00 O ATOM 325 CB CYS A 23 -4.915 2.196 2.053 1.00 0.00 C ATOM 326 SG CYS A 23 -5.191 3.502 0.829 1.00 0.00 S ATOM 0 H CYS A 23 -4.266 0.852 -0.160 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.798 1.829 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.788 1.544 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.828 2.650 3.040 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.266 4.165 1.136 1.00 0.00 H new ATOM 332 N CYS A 24 -3.202 -0.174 3.614 1.00 0.00 N ATOM 333 CA CYS A 24 -3.239 -1.427 4.353 1.00 0.00 C ATOM 334 C CYS A 24 -4.655 -1.734 4.826 1.00 0.00 C ATOM 335 O CYS A 24 -5.361 -0.861 5.325 1.00 0.00 O ATOM 336 CB CYS A 24 -2.289 -1.347 5.555 1.00 0.00 C ATOM 337 SG CYS A 24 -2.000 -2.922 6.438 1.00 0.00 S ATOM 0 H CYS A 24 -2.672 0.566 4.074 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.918 -2.231 3.691 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.329 -0.962 5.212 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.688 -0.622 6.264 1.00 0.00 H new ATOM 0 HG CYS A 24 -1.501 -2.676 7.613 1.00 0.00 H new ATOM 342 N ASP A 25 -5.040 -2.994 4.743 1.00 0.00 N ATOM 343 CA ASP A 25 -6.330 -3.418 5.262 1.00 0.00 C ATOM 344 C ASP A 25 -6.243 -3.573 6.771 1.00 0.00 C ATOM 345 O ASP A 25 -7.252 -3.588 7.474 1.00 0.00 O ATOM 346 CB ASP A 25 -6.775 -4.733 4.628 1.00 0.00 C ATOM 347 CG ASP A 25 -8.242 -5.013 4.870 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.076 -4.122 4.588 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.570 -6.119 5.354 1.00 0.00 O ATOM 0 H ASP A 25 -4.483 -3.739 4.324 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.069 -2.657 5.012 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.585 -4.701 3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.179 -5.551 5.033 1.00 0.00 H new ATOM 354 N THR A 26 -5.018 -3.620 7.266 1.00 0.00 N ATOM 355 CA THR A 26 -4.774 -3.728 8.691 1.00 0.00 C ATOM 356 C THR A 26 -4.495 -2.358 9.304 1.00 0.00 C ATOM 357 O THR A 26 -5.028 -2.023 10.365 1.00 0.00 O ATOM 358 CB THR A 26 -3.589 -4.667 8.976 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.139 -5.266 7.755 1.00 0.00 O ATOM 360 CG2 THR A 26 -3.987 -5.753 9.959 1.00 0.00 C ATOM 0 H THR A 26 -4.173 -3.585 6.696 1.00 0.00 H new ATOM 0 HA THR A 26 -5.674 -4.143 9.145 1.00 0.00 H new ATOM 0 HB THR A 26 -2.782 -4.079 9.414 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.485 -4.677 7.324 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.134 -6.405 10.146 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.307 -5.296 10.896 1.00 0.00 H new ATOM 0 HG23 THR A 26 -4.807 -6.338 9.542 1.00 0.00 H new ATOM 368 N CYS A 27 -3.670 -1.565 8.631 1.00 0.00 N ATOM 369 CA CYS A 27 -3.314 -0.244 9.120 1.00 0.00 C ATOM 370 C CYS A 27 -4.188 0.839 8.495 1.00 0.00 C ATOM 371 O CYS A 27 -4.584 0.738 7.338 1.00 0.00 O ATOM 372 CB CYS A 27 -1.848 0.055 8.801 1.00 0.00 C ATOM 373 SG CYS A 27 -0.676 -1.178 9.436 1.00 0.00 S ATOM 0 H CYS A 27 -3.235 -1.817 7.743 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.473 -0.240 10.198 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.731 0.126 7.720 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.590 1.030 9.214 1.00 0.00 H new ATOM 0 HG CYS A 27 0.191 -1.469 8.512 1.00 0.00 H new ATOM 378 N PRO A 28 -4.381 1.955 9.209 1.00 0.00 N ATOM 379 CA PRO A 28 -5.065 3.130 8.689 1.00 0.00 C ATOM 380 C PRO A 28 -4.110 4.014 7.888 1.00 0.00 C ATOM 381 O PRO A 28 -4.309 5.223 7.766 1.00 0.00 O ATOM 382 CB PRO A 28 -5.529 3.864 9.958 1.00 0.00 C ATOM 383 CG PRO A 28 -4.901 3.145 11.118 1.00 0.00 C ATOM 384 CD PRO A 28 -3.868 2.211 10.551 1.00 0.00 C ATOM 0 HA PRO A 28 -5.880 2.874 8.012 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.221 4.909 9.936 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.616 3.853 10.037 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.443 3.853 11.808 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.653 2.592 11.681 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.878 2.666 10.528 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.784 1.295 11.136 1.00 0.00 H new ATOM 392 N SER A 29 -3.040 3.407 7.396 1.00 0.00 N ATOM 393 CA SER A 29 -2.007 4.134 6.685 1.00 0.00 C ATOM 394 C SER A 29 -2.072 3.856 5.190 1.00 0.00 C ATOM 395 O SER A 29 -2.309 2.725 4.762 1.00 0.00 O ATOM 396 CB SER A 29 -0.631 3.750 7.237 1.00 0.00 C ATOM 397 OG SER A 29 -0.737 3.202 8.542 1.00 0.00 O ATOM 0 H SER A 29 -2.867 2.405 7.479 1.00 0.00 H new ATOM 0 HA SER A 29 -2.170 5.201 6.835 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.159 3.026 6.573 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.013 4.629 7.260 1.00 0.00 H new ATOM 0 HG SER A 29 0.155 2.964 8.870 1.00 0.00 H new ATOM 403 N SER A 30 -1.859 4.896 4.402 1.00 0.00 N ATOM 404 CA SER A 30 -1.877 4.778 2.959 1.00 0.00 C ATOM 405 C SER A 30 -0.485 5.038 2.389 1.00 0.00 C ATOM 406 O SER A 30 0.188 6.000 2.775 1.00 0.00 O ATOM 407 CB SER A 30 -2.888 5.759 2.371 1.00 0.00 C ATOM 408 OG SER A 30 -3.864 6.121 3.333 1.00 0.00 O ATOM 0 H SER A 30 -1.670 5.838 4.744 1.00 0.00 H new ATOM 0 HA SER A 30 -2.174 3.764 2.689 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.371 6.652 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.375 5.310 1.505 1.00 0.00 H new ATOM 0 HG SER A 30 -4.392 6.874 2.995 1.00 0.00 H new ATOM 414 N TYR A 31 -0.038 4.152 1.514 1.00 0.00 N ATOM 415 CA TYR A 31 1.281 4.258 0.911 1.00 0.00 C ATOM 416 C TYR A 31 1.186 4.142 -0.607 1.00 0.00 C ATOM 417 O TYR A 31 0.112 4.303 -1.190 1.00 0.00 O ATOM 418 CB TYR A 31 2.202 3.150 1.434 1.00 0.00 C ATOM 419 CG TYR A 31 2.390 3.143 2.932 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.168 4.107 3.558 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.804 2.158 3.716 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.358 4.088 4.927 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.986 2.134 5.083 1.00 0.00 C ATOM 424 CZ TYR A 31 2.764 3.099 5.684 1.00 0.00 C ATOM 425 OH TYR A 31 2.957 3.069 7.046 1.00 0.00 O ATOM 0 H TYR A 31 -0.576 3.343 1.203 1.00 0.00 H new ATOM 0 HA TYR A 31 1.692 5.231 1.178 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.798 2.185 1.127 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.178 3.253 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.632 4.883 2.967 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.196 1.398 3.248 1.00 0.00 H new ATOM 0 HE1 TYR A 31 3.968 4.843 5.401 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.521 1.363 5.679 1.00 0.00 H new ATOM 0 HH TYR A 31 2.469 2.310 7.429 1.00 0.00 H new ATOM 435 N HIS A 32 2.283 3.720 -1.212 1.00 0.00 N ATOM 436 CA HIS A 32 2.322 3.381 -2.625 1.00 0.00 C ATOM 437 C HIS A 32 3.156 2.120 -2.777 1.00 0.00 C ATOM 438 O HIS A 32 3.664 1.607 -1.783 1.00 0.00 O ATOM 439 CB HIS A 32 2.936 4.517 -3.447 1.00 0.00 C ATOM 440 CG HIS A 32 1.959 5.576 -3.864 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.117 6.891 -3.502 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.845 5.466 -4.624 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.106 7.550 -4.044 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.309 6.725 -4.735 1.00 0.00 N ATOM 0 H HIS A 32 3.177 3.602 -0.735 1.00 0.00 H new ATOM 0 HA HIS A 32 1.308 3.221 -2.993 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.731 4.982 -2.865 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.399 4.095 -4.339 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.452 4.560 -5.061 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.945 8.613 -3.943 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.535 6.983 -5.246 1.00 0.00 H new ATOM 452 N ILE A 33 3.337 1.638 -3.993 1.00 0.00 N ATOM 453 CA ILE A 33 4.124 0.426 -4.198 1.00 0.00 C ATOM 454 C ILE A 33 5.621 0.713 -4.121 1.00 0.00 C ATOM 455 O ILE A 33 6.427 -0.201 -3.953 1.00 0.00 O ATOM 456 CB ILE A 33 3.815 -0.257 -5.544 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.724 0.773 -6.670 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.532 -1.062 -5.445 1.00 0.00 C ATOM 459 CD1 ILE A 33 3.871 0.171 -8.053 1.00 0.00 C ATOM 0 H ILE A 33 2.959 2.055 -4.843 1.00 0.00 H new ATOM 0 HA ILE A 33 3.840 -0.252 -3.393 1.00 0.00 H new ATOM 0 HB ILE A 33 4.633 -0.938 -5.779 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.764 1.286 -6.606 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.498 1.526 -6.526 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.327 -1.539 -6.403 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.640 -1.826 -4.675 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.706 -0.400 -5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 33 3.796 0.959 -8.803 1.00 0.00 H new ATOM 0 HD12 ILE A 33 4.842 -0.318 -8.136 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.081 -0.562 -8.217 1.00 0.00 H new ATOM 470 N HIS A 34 5.983 1.987 -4.178 1.00 0.00 N ATOM 471 CA HIS A 34 7.381 2.382 -4.063 1.00 0.00 C ATOM 472 C HIS A 34 7.579 3.382 -2.926 1.00 0.00 C ATOM 473 O HIS A 34 8.639 3.994 -2.805 1.00 0.00 O ATOM 474 CB HIS A 34 7.910 2.953 -5.391 1.00 0.00 C ATOM 475 CG HIS A 34 7.155 4.139 -5.935 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.538 4.741 -7.109 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.070 4.791 -5.441 1.00 0.00 C ATOM 478 CE1 HIS A 34 6.690 5.736 -7.303 1.00 0.00 C ATOM 479 NE2 HIS A 34 5.782 5.806 -6.320 1.00 0.00 N ATOM 0 H HIS A 34 5.332 2.762 -4.303 1.00 0.00 H new ATOM 0 HA HIS A 34 7.957 1.487 -3.829 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.952 3.240 -5.253 1.00 0.00 H new ATOM 0 HB3 HIS A 34 7.894 2.160 -6.139 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.537 4.556 -4.532 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.725 6.408 -8.148 1.00 0.00 H new ATOM 0 HE2 HIS A 34 5.023 6.483 -6.240 1.00 0.00 H new ATOM 487 N CYS A 35 6.592 3.473 -2.040 1.00 0.00 N ATOM 488 CA CYS A 35 6.704 4.326 -0.863 1.00 0.00 C ATOM 489 C CYS A 35 6.717 3.478 0.407 1.00 0.00 C ATOM 490 O CYS A 35 6.243 3.890 1.464 1.00 0.00 O ATOM 491 CB CYS A 35 5.580 5.371 -0.848 1.00 0.00 C ATOM 492 SG CYS A 35 5.403 6.221 -2.450 1.00 0.00 S ATOM 0 H CYS A 35 5.709 2.968 -2.115 1.00 0.00 H new ATOM 0 HA CYS A 35 7.649 4.868 -0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.639 4.885 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.782 6.107 -0.069 1.00 0.00 H new ATOM 0 HG CYS A 35 4.953 7.425 -2.255 1.00 0.00 H new ATOM 497 N LEU A 36 7.366 2.330 0.301 1.00 0.00 N ATOM 498 CA LEU A 36 7.618 1.463 1.444 1.00 0.00 C ATOM 499 C LEU A 36 9.110 1.162 1.508 1.00 0.00 C ATOM 500 O LEU A 36 9.886 1.720 0.729 1.00 0.00 O ATOM 501 CB LEU A 36 6.828 0.156 1.326 1.00 0.00 C ATOM 502 CG LEU A 36 5.681 0.181 0.320 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.772 -1.003 -0.626 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.347 0.185 1.046 1.00 0.00 C ATOM 0 H LEU A 36 7.734 1.971 -0.580 1.00 0.00 H new ATOM 0 HA LEU A 36 7.295 1.969 2.354 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.516 -0.643 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.425 -0.097 2.307 1.00 0.00 H new ATOM 0 HG LEU A 36 5.758 1.093 -0.271 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.945 -0.966 -1.335 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.717 -0.964 -1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.719 -1.930 -0.055 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.536 0.203 0.318 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.264 -0.712 1.659 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.282 1.067 1.683 1.00 0.00 H new ATOM 516 N ASN A 37 9.506 0.232 2.361 1.00 0.00 N ATOM 517 CA ASN A 37 10.904 -0.176 2.415 1.00 0.00 C ATOM 518 C ASN A 37 11.218 -1.133 1.262 1.00 0.00 C ATOM 519 O ASN A 37 12.079 -0.835 0.435 1.00 0.00 O ATOM 520 CB ASN A 37 11.257 -0.805 3.768 1.00 0.00 C ATOM 521 CG ASN A 37 12.723 -1.192 3.864 1.00 0.00 C ATOM 522 OD1 ASN A 37 13.145 -2.222 3.334 1.00 0.00 O ATOM 523 ND2 ASN A 37 13.508 -0.374 4.543 1.00 0.00 N ATOM 0 H ASN A 37 8.892 -0.250 3.017 1.00 0.00 H new ATOM 0 HA ASN A 37 11.522 0.715 2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 37 11.017 -0.102 4.566 1.00 0.00 H new ATOM 0 HB3 ASN A 37 10.640 -1.689 3.926 1.00 0.00 H new ATOM 0 HD21 ASN A 37 14.501 -0.586 4.643 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.121 0.469 4.967 1.00 0.00 H new ATOM 530 N PRO A 38 10.493 -2.264 1.142 1.00 0.00 N ATOM 531 CA PRO A 38 10.654 -3.196 0.040 1.00 0.00 C ATOM 532 C PRO A 38 9.691 -2.874 -1.102 1.00 0.00 C ATOM 533 O PRO A 38 8.477 -3.031 -0.962 1.00 0.00 O ATOM 534 CB PRO A 38 10.307 -4.548 0.679 1.00 0.00 C ATOM 535 CG PRO A 38 9.644 -4.230 1.992 1.00 0.00 C ATOM 536 CD PRO A 38 9.446 -2.742 2.041 1.00 0.00 C ATOM 0 HA PRO A 38 11.650 -3.167 -0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 38 9.642 -5.124 0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 38 11.203 -5.149 0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 38 8.689 -4.748 2.076 1.00 0.00 H new ATOM 0 HG3 PRO A 38 10.262 -4.564 2.826 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.452 -2.452 1.700 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.564 -2.348 3.050 1.00 0.00 H new ATOM 544 N PRO A 39 10.211 -2.315 -2.202 1.00 0.00 N ATOM 545 CA PRO A 39 9.389 -1.863 -3.329 1.00 0.00 C ATOM 546 C PRO A 39 8.631 -3.003 -4.003 1.00 0.00 C ATOM 547 O PRO A 39 9.217 -4.018 -4.387 1.00 0.00 O ATOM 548 CB PRO A 39 10.404 -1.252 -4.300 1.00 0.00 C ATOM 549 CG PRO A 39 11.599 -0.946 -3.465 1.00 0.00 C ATOM 550 CD PRO A 39 11.635 -2.003 -2.404 1.00 0.00 C ATOM 0 HA PRO A 39 8.617 -1.166 -3.003 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.651 -1.947 -5.103 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.009 -0.351 -4.769 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.509 -0.962 -4.064 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.524 0.048 -3.025 1.00 0.00 H new ATOM 0 HD2 PRO A 39 12.199 -2.879 -2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 39 12.103 -1.641 -1.489 1.00 0.00 H new ATOM 558 N LEU A 40 7.339 -2.797 -4.201 1.00 0.00 N ATOM 559 CA LEU A 40 6.506 -3.753 -4.910 1.00 0.00 C ATOM 560 C LEU A 40 6.283 -3.276 -6.341 1.00 0.00 C ATOM 561 O LEU A 40 5.924 -2.122 -6.563 1.00 0.00 O ATOM 562 CB LEU A 40 5.166 -3.931 -4.194 1.00 0.00 C ATOM 563 CG LEU A 40 5.261 -4.475 -2.766 1.00 0.00 C ATOM 564 CD1 LEU A 40 3.944 -4.287 -2.034 1.00 0.00 C ATOM 565 CD2 LEU A 40 5.656 -5.942 -2.779 1.00 0.00 C ATOM 0 H LEU A 40 6.841 -1.968 -3.877 1.00 0.00 H new ATOM 0 HA LEU A 40 7.013 -4.718 -4.930 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.656 -2.968 -4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 40 4.544 -4.605 -4.783 1.00 0.00 H new ATOM 0 HG LEU A 40 6.032 -3.915 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.031 -4.680 -1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 40 3.699 -3.226 -1.992 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.154 -4.820 -2.563 1.00 0.00 H new ATOM 0 HD21 LEU A 40 5.719 -6.311 -1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 40 4.908 -6.515 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 40 6.625 -6.053 -3.265 1.00 0.00 H new ATOM 577 N PRO A 41 6.631 -4.103 -7.332 1.00 0.00 N ATOM 578 CA PRO A 41 6.578 -3.705 -8.743 1.00 0.00 C ATOM 579 C PRO A 41 5.153 -3.640 -9.284 1.00 0.00 C ATOM 580 O PRO A 41 4.878 -2.931 -10.252 1.00 0.00 O ATOM 581 CB PRO A 41 7.369 -4.806 -9.466 1.00 0.00 C ATOM 582 CG PRO A 41 8.101 -5.537 -8.391 1.00 0.00 C ATOM 583 CD PRO A 41 7.248 -5.423 -7.164 1.00 0.00 C ATOM 0 HA PRO A 41 6.984 -2.704 -8.888 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.703 -5.474 -10.012 1.00 0.00 H new ATOM 0 HB3 PRO A 41 8.061 -4.380 -10.193 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.256 -6.581 -8.664 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.086 -5.102 -8.224 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.502 -6.216 -7.112 1.00 0.00 H new ATOM 0 HD3 PRO A 41 7.840 -5.482 -6.251 1.00 0.00 H new ATOM 591 N GLU A 42 4.261 -4.414 -8.684 1.00 0.00 N ATOM 592 CA GLU A 42 2.880 -4.474 -9.142 1.00 0.00 C ATOM 593 C GLU A 42 1.926 -3.967 -8.072 1.00 0.00 C ATOM 594 O GLU A 42 2.102 -4.252 -6.885 1.00 0.00 O ATOM 595 CB GLU A 42 2.499 -5.906 -9.532 1.00 0.00 C ATOM 596 CG GLU A 42 3.686 -6.839 -9.703 1.00 0.00 C ATOM 597 CD GLU A 42 3.345 -8.062 -10.522 1.00 0.00 C ATOM 598 OE1 GLU A 42 3.028 -7.911 -11.720 1.00 0.00 O ATOM 599 OE2 GLU A 42 3.379 -9.179 -9.969 1.00 0.00 O ATOM 0 H GLU A 42 4.467 -5.008 -7.881 1.00 0.00 H new ATOM 0 HA GLU A 42 2.797 -3.831 -10.018 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.836 -6.315 -8.769 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.934 -5.879 -10.464 1.00 0.00 H new ATOM 0 HG2 GLU A 42 4.502 -6.300 -10.183 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.044 -7.151 -8.722 1.00 0.00 H new ATOM 606 N ILE A 43 0.892 -3.261 -8.507 1.00 0.00 N ATOM 607 CA ILE A 43 -0.138 -2.760 -7.606 1.00 0.00 C ATOM 608 C ILE A 43 -1.200 -3.831 -7.370 1.00 0.00 C ATOM 609 O ILE A 43 -1.886 -4.247 -8.301 1.00 0.00 O ATOM 610 CB ILE A 43 -0.821 -1.487 -8.159 1.00 0.00 C ATOM 611 CG1 ILE A 43 -0.892 -1.527 -9.689 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.081 -0.244 -7.694 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.157 -0.925 -10.259 1.00 0.00 C ATOM 0 H ILE A 43 0.743 -3.020 -9.487 1.00 0.00 H new ATOM 0 HA ILE A 43 0.354 -2.506 -6.667 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.839 -1.451 -7.772 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.032 -0.995 -10.097 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -0.813 -2.563 -10.020 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.574 0.643 -8.092 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -0.085 -0.204 -6.605 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.948 -0.278 -8.052 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.133 -0.990 -11.347 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.022 -1.471 -9.882 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.229 0.121 -9.960 1.00 0.00 H new ATOM 624 N PRO A 44 -1.289 -4.355 -6.140 1.00 0.00 N ATOM 625 CA PRO A 44 -2.230 -5.427 -5.803 1.00 0.00 C ATOM 626 C PRO A 44 -3.679 -4.953 -5.867 1.00 0.00 C ATOM 627 O PRO A 44 -4.063 -4.012 -5.172 1.00 0.00 O ATOM 628 CB PRO A 44 -1.859 -5.805 -4.363 1.00 0.00 C ATOM 629 CG PRO A 44 -0.502 -5.227 -4.144 1.00 0.00 C ATOM 630 CD PRO A 44 -0.442 -3.995 -4.997 1.00 0.00 C ATOM 0 HA PRO A 44 -2.161 -6.261 -6.502 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.579 -5.400 -3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.853 -6.887 -4.229 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.345 -4.983 -3.093 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.276 -5.937 -4.426 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.822 -3.119 -4.471 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.578 -3.765 -5.305 1.00 0.00 H new ATOM 638 N ASN A 45 -4.472 -5.609 -6.699 1.00 0.00 N ATOM 639 CA ASN A 45 -5.879 -5.266 -6.852 1.00 0.00 C ATOM 640 C ASN A 45 -6.694 -5.826 -5.693 1.00 0.00 C ATOM 641 O ASN A 45 -6.559 -6.998 -5.328 1.00 0.00 O ATOM 642 CB ASN A 45 -6.415 -5.804 -8.182 1.00 0.00 C ATOM 643 CG ASN A 45 -7.916 -5.626 -8.327 1.00 0.00 C ATOM 644 OD1 ASN A 45 -8.410 -4.512 -8.490 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.646 -6.726 -8.277 1.00 0.00 N ATOM 0 H ASN A 45 -4.164 -6.387 -7.282 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.971 -4.180 -6.849 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.912 -5.294 -9.004 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.170 -6.863 -8.266 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.660 -6.670 -8.375 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.196 -7.631 -8.140 1.00 0.00 H new ATOM 652 N GLY A 46 -7.520 -4.978 -5.100 1.00 0.00 N ATOM 653 CA GLY A 46 -8.338 -5.393 -3.983 1.00 0.00 C ATOM 654 C GLY A 46 -7.755 -4.956 -2.657 1.00 0.00 C ATOM 655 O GLY A 46 -7.421 -3.786 -2.476 1.00 0.00 O ATOM 0 H GLY A 46 -7.638 -4.003 -5.376 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.339 -4.977 -4.093 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -8.441 -6.478 -3.993 1.00 0.00 H new ATOM 659 N GLU A 47 -7.646 -5.894 -1.728 1.00 0.00 N ATOM 660 CA GLU A 47 -7.119 -5.599 -0.404 1.00 0.00 C ATOM 661 C GLU A 47 -5.632 -5.913 -0.334 1.00 0.00 C ATOM 662 O GLU A 47 -5.193 -6.983 -0.767 1.00 0.00 O ATOM 663 CB GLU A 47 -7.868 -6.405 0.662 1.00 0.00 C ATOM 664 CG GLU A 47 -8.080 -7.863 0.293 1.00 0.00 C ATOM 665 CD GLU A 47 -8.631 -8.680 1.439 1.00 0.00 C ATOM 666 OE1 GLU A 47 -7.829 -9.198 2.241 1.00 0.00 O ATOM 667 OE2 GLU A 47 -9.868 -8.806 1.546 1.00 0.00 O ATOM 0 H GLU A 47 -7.916 -6.868 -1.867 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.263 -4.536 -0.213 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.313 -6.354 1.599 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.838 -5.940 0.840 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.764 -7.924 -0.553 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.133 -8.293 -0.032 1.00 0.00 H new ATOM 674 N TRP A 48 -4.864 -4.987 0.214 1.00 0.00 N ATOM 675 CA TRP A 48 -3.435 -5.167 0.362 1.00 0.00 C ATOM 676 C TRP A 48 -3.016 -4.719 1.762 1.00 0.00 C ATOM 677 O TRP A 48 -3.678 -3.881 2.368 1.00 0.00 O ATOM 678 CB TRP A 48 -2.708 -4.369 -0.735 1.00 0.00 C ATOM 679 CG TRP A 48 -1.266 -4.082 -0.447 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.191 -4.849 -0.784 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.747 -2.941 0.235 1.00 0.00 C ATOM 682 NE1 TRP A 48 0.966 -4.254 -0.349 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.651 -3.080 0.283 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.333 -1.819 0.813 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.471 -2.132 0.886 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.523 -0.880 1.412 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.867 -1.041 1.448 1.00 0.00 C ATOM 0 H TRP A 48 -5.213 -4.096 0.566 1.00 0.00 H new ATOM 0 HA TRP A 48 -3.165 -6.217 0.249 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.775 -4.922 -1.672 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.230 -3.424 -0.885 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.242 -5.788 -1.316 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.908 -4.625 -0.476 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.405 -1.687 0.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.544 -2.253 0.910 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -0.968 -0.005 1.862 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.475 -0.289 1.929 1.00 0.00 H new ATOM 698 N LEU A 49 -1.941 -5.298 2.278 1.00 0.00 N ATOM 699 CA LEU A 49 -1.423 -4.925 3.587 1.00 0.00 C ATOM 700 C LEU A 49 0.077 -4.694 3.491 1.00 0.00 C ATOM 701 O LEU A 49 0.710 -5.183 2.549 1.00 0.00 O ATOM 702 CB LEU A 49 -1.718 -6.014 4.627 1.00 0.00 C ATOM 703 CG LEU A 49 -2.627 -7.153 4.162 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.089 -8.489 4.638 1.00 0.00 C ATOM 705 CD2 LEU A 49 -4.045 -6.942 4.668 1.00 0.00 C ATOM 0 H LEU A 49 -1.409 -6.031 1.808 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.917 -4.008 3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.771 -6.442 4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -2.174 -5.543 5.498 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.646 -7.156 3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -2.748 -9.288 4.298 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.090 -8.645 4.231 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.042 -8.495 5.727 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.678 -7.761 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -4.042 -6.914 5.758 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.433 -5.999 4.282 1.00 0.00 H new ATOM 717 N CYS A 50 0.628 -3.922 4.436 1.00 0.00 N ATOM 718 CA CYS A 50 2.055 -3.590 4.453 1.00 0.00 C ATOM 719 C CYS A 50 2.933 -4.797 4.112 1.00 0.00 C ATOM 720 O CYS A 50 2.578 -5.945 4.397 1.00 0.00 O ATOM 721 CB CYS A 50 2.472 -3.065 5.830 1.00 0.00 C ATOM 722 SG CYS A 50 1.479 -1.676 6.462 1.00 0.00 S ATOM 0 H CYS A 50 0.099 -3.513 5.206 1.00 0.00 H new ATOM 0 HA CYS A 50 2.201 -2.822 3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 50 2.418 -3.885 6.546 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.515 -2.753 5.782 1.00 0.00 H new ATOM 0 HG CYS A 50 0.225 -2.017 6.491 1.00 0.00 H new ATOM 727 N PRO A 51 4.146 -4.541 3.600 1.00 0.00 N ATOM 728 CA PRO A 51 5.123 -5.592 3.298 1.00 0.00 C ATOM 729 C PRO A 51 5.557 -6.357 4.550 1.00 0.00 C ATOM 730 O PRO A 51 6.305 -7.335 4.472 1.00 0.00 O ATOM 731 CB PRO A 51 6.311 -4.833 2.700 1.00 0.00 C ATOM 732 CG PRO A 51 5.774 -3.494 2.323 1.00 0.00 C ATOM 733 CD PRO A 51 4.679 -3.202 3.307 1.00 0.00 C ATOM 0 HA PRO A 51 4.707 -6.345 2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.123 -4.742 3.422 1.00 0.00 H new ATOM 0 HB3 PRO A 51 6.713 -5.354 1.831 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.553 -2.733 2.368 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.392 -3.499 1.302 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.059 -2.712 4.203 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.918 -2.546 2.884 1.00 0.00 H new ATOM 741 N ARG A 52 5.058 -5.925 5.701 1.00 0.00 N ATOM 742 CA ARG A 52 5.352 -6.594 6.955 1.00 0.00 C ATOM 743 C ARG A 52 4.065 -6.913 7.715 1.00 0.00 C ATOM 744 O ARG A 52 4.091 -7.610 8.727 1.00 0.00 O ATOM 745 CB ARG A 52 6.287 -5.740 7.813 1.00 0.00 C ATOM 746 CG ARG A 52 5.807 -4.311 8.004 1.00 0.00 C ATOM 747 CD ARG A 52 6.972 -3.341 8.120 1.00 0.00 C ATOM 748 NE ARG A 52 6.838 -2.460 9.277 1.00 0.00 N ATOM 749 CZ ARG A 52 7.711 -1.504 9.598 1.00 0.00 C ATOM 750 NH1 ARG A 52 8.786 -1.294 8.847 1.00 0.00 N ATOM 751 NH2 ARG A 52 7.494 -0.748 10.665 1.00 0.00 N ATOM 0 H ARG A 52 4.447 -5.113 5.789 1.00 0.00 H new ATOM 0 HA ARG A 52 5.855 -7.534 6.730 1.00 0.00 H new ATOM 0 HB2 ARG A 52 6.399 -6.210 8.790 1.00 0.00 H new ATOM 0 HB3 ARG A 52 7.275 -5.723 7.352 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.175 -4.023 7.164 1.00 0.00 H new ATOM 0 HG3 ARG A 52 5.191 -4.250 8.901 1.00 0.00 H new ATOM 0 HD2 ARG A 52 7.904 -3.901 8.197 1.00 0.00 H new ATOM 0 HD3 ARG A 52 7.035 -2.740 7.213 1.00 0.00 H new ATOM 0 HE ARG A 52 6.024 -2.584 9.879 1.00 0.00 H new ATOM 0 HH11 ARG A 52 8.949 -1.866 8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 52 9.449 -0.561 9.099 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.663 -0.899 11.236 1.00 0.00 H new ATOM 0 HH22 ARG A 52 8.159 -0.016 10.915 1.00 0.00 H new ATOM 765 N CYS A 53 2.933 -6.528 7.138 1.00 0.00 N ATOM 766 CA CYS A 53 1.633 -6.905 7.677 1.00 0.00 C ATOM 767 C CYS A 53 1.190 -8.220 7.052 1.00 0.00 C ATOM 768 O CYS A 53 0.174 -8.809 7.431 1.00 0.00 O ATOM 769 CB CYS A 53 0.607 -5.807 7.403 1.00 0.00 C ATOM 770 SG CYS A 53 0.588 -4.506 8.672 1.00 0.00 S ATOM 0 H CYS A 53 2.890 -5.954 6.296 1.00 0.00 H new ATOM 0 HA CYS A 53 1.712 -7.033 8.757 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.818 -5.356 6.434 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.385 -6.255 7.337 1.00 0.00 H new ATOM 0 HG CYS A 53 0.885 -3.364 8.127 1.00 0.00 H new