USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=14 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 -126:sc= 0.965 USER MOD Set 1.2: A 15 CYS SG : rot 135:sc= 1.42 USER MOD Set 1.3: A 32 HIS : no HD1:sc= 0.108 K(o=-3.2,f=-8!) USER MOD Set 1.4: A 34 HIS :FLIP no HE2:sc= 0.104 F(o=-7.8!,f=-3.2) USER MOD Set 1.5: A 35 CYS SG : rot -133:sc= -5.81! USER MOD Set 2.1: A 24 CYS SG : rot -157:sc= 4.42 USER MOD Set 2.2: A 26 THR OG1 : rot 86:sc= 0.774 USER MOD Set 2.3: A 27 CYS SG : rot 136:sc= 1.7 USER MOD Set 2.4: A 50 CYS SG : rot -58:sc= -1.34! USER MOD Set 2.5: A 53 CYS SG : rot -130:sc= 0.288 USER MOD Single : A 8 HIS : no HD1:sc= -0.472 K(o=-0.47,f=-3.5!) USER MOD Single : A 9 MET CE :methyl 180:sc= -0.412 (180deg=-0.412) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0.0107 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 163:sc= 0.614 USER MOD Single : A 31 TYR OH : rot 180:sc= 0.944 USER MOD Single : A 37 ASN :FLIP amide:sc= -0.235 F(o=-0.77,f=-0.24) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -7.860 6.004 6.800 1.00 0.00 N ATOM 91 CA HIS A 8 -6.710 6.041 5.914 1.00 0.00 C ATOM 92 C HIS A 8 -6.363 7.477 5.560 1.00 0.00 C ATOM 93 O HIS A 8 -7.251 8.290 5.288 1.00 0.00 O ATOM 94 CB HIS A 8 -6.986 5.237 4.643 1.00 0.00 C ATOM 95 CG HIS A 8 -6.897 3.759 4.844 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.882 2.916 4.393 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.934 3.026 5.455 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.501 1.698 4.738 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.329 1.718 5.382 1.00 0.00 N ATOM 0 HA HIS A 8 -5.862 5.592 6.432 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -7.980 5.487 4.273 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.275 5.535 3.872 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.030 3.402 5.911 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.064 0.801 4.527 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.825 0.911 5.749 1.00 0.00 H new ATOM 107 N MET A 9 -5.076 7.785 5.579 1.00 0.00 N ATOM 108 CA MET A 9 -4.600 9.121 5.245 1.00 0.00 C ATOM 109 C MET A 9 -4.965 9.470 3.810 1.00 0.00 C ATOM 110 O MET A 9 -4.850 8.630 2.913 1.00 0.00 O ATOM 111 CB MET A 9 -3.081 9.220 5.429 1.00 0.00 C ATOM 112 CG MET A 9 -2.549 8.457 6.630 1.00 0.00 C ATOM 113 SD MET A 9 -1.235 7.300 6.192 1.00 0.00 S ATOM 114 CE MET A 9 -0.592 6.902 7.816 1.00 0.00 C ATOM 0 H MET A 9 -4.338 7.125 5.823 1.00 0.00 H new ATOM 0 HA MET A 9 -5.082 9.829 5.920 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.592 8.846 4.529 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.806 10.270 5.529 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.173 9.165 7.368 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.367 7.911 7.100 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.231 6.194 7.718 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.233 7.811 8.298 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.382 6.459 8.422 1.00 0.00 H new ATOM 124 N GLU A 10 -5.450 10.693 3.608 1.00 0.00 N ATOM 125 CA GLU A 10 -5.880 11.156 2.287 1.00 0.00 C ATOM 126 C GLU A 10 -4.716 11.147 1.298 1.00 0.00 C ATOM 127 O GLU A 10 -4.911 11.107 0.084 1.00 0.00 O ATOM 128 CB GLU A 10 -6.468 12.569 2.389 1.00 0.00 C ATOM 129 CG GLU A 10 -5.432 13.632 2.718 1.00 0.00 C ATOM 130 CD GLU A 10 -6.033 15.010 2.890 1.00 0.00 C ATOM 131 OE1 GLU A 10 -6.571 15.557 1.905 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.959 15.560 4.008 1.00 0.00 O ATOM 0 H GLU A 10 -5.556 11.387 4.348 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.647 10.473 1.921 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.951 12.823 1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.243 12.578 3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.911 13.352 3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.687 13.663 1.923 1.00 0.00 H new ATOM 139 N PHE A 11 -3.508 11.148 1.835 1.00 0.00 N ATOM 140 CA PHE A 11 -2.311 11.096 1.026 1.00 0.00 C ATOM 141 C PHE A 11 -1.425 9.954 1.496 1.00 0.00 C ATOM 142 O PHE A 11 -1.482 9.560 2.660 1.00 0.00 O ATOM 143 CB PHE A 11 -1.551 12.426 1.114 1.00 0.00 C ATOM 144 CG PHE A 11 -1.124 12.801 2.511 1.00 0.00 C ATOM 145 CD1 PHE A 11 -1.962 13.539 3.333 1.00 0.00 C ATOM 146 CD2 PHE A 11 0.120 12.427 2.995 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.571 13.888 4.611 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.514 12.772 4.274 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.331 13.507 5.081 1.00 0.00 C ATOM 0 H PHE A 11 -3.334 11.185 2.839 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.592 10.926 -0.013 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.667 12.370 0.479 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.182 13.220 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.932 13.845 2.970 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.789 11.859 2.365 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.236 14.459 5.242 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.482 12.467 4.642 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.022 13.783 6.078 1.00 0.00 H new ATOM 159 N CYS A 12 -0.534 9.499 0.636 1.00 0.00 N ATOM 160 CA CYS A 12 0.442 8.514 1.046 1.00 0.00 C ATOM 161 C CYS A 12 1.523 9.214 1.865 1.00 0.00 C ATOM 162 O CYS A 12 2.089 10.215 1.421 1.00 0.00 O ATOM 163 CB CYS A 12 1.033 7.792 -0.167 1.00 0.00 C ATOM 164 SG CYS A 12 2.828 7.726 -0.167 1.00 0.00 S ATOM 0 H CYS A 12 -0.467 9.792 -0.339 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.036 7.752 1.661 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.641 6.775 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.697 8.292 -1.075 1.00 0.00 H new ATOM 0 HG CYS A 12 3.280 8.198 -1.291 1.00 0.00 H new ATOM 170 N ARG A 13 1.642 8.810 3.124 1.00 0.00 N ATOM 171 CA ARG A 13 2.463 9.522 4.107 1.00 0.00 C ATOM 172 C ARG A 13 3.886 9.815 3.609 1.00 0.00 C ATOM 173 O ARG A 13 4.476 10.824 3.982 1.00 0.00 O ATOM 174 CB ARG A 13 2.492 8.730 5.424 1.00 0.00 C ATOM 175 CG ARG A 13 3.875 8.277 5.865 1.00 0.00 C ATOM 176 CD ARG A 13 3.823 7.575 7.211 1.00 0.00 C ATOM 177 NE ARG A 13 4.216 6.171 7.112 1.00 0.00 N ATOM 178 CZ ARG A 13 5.430 5.714 7.427 1.00 0.00 C ATOM 179 NH1 ARG A 13 6.387 6.554 7.806 1.00 0.00 N ATOM 180 NH2 ARG A 13 5.687 4.416 7.350 1.00 0.00 N ATOM 0 H ARG A 13 1.175 7.983 3.496 1.00 0.00 H new ATOM 0 HA ARG A 13 2.001 10.495 4.273 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.058 9.346 6.212 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.854 7.852 5.318 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.295 7.604 5.118 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.540 9.139 5.927 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.481 8.087 7.913 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.813 7.641 7.616 1.00 0.00 H new ATOM 0 HE ARG A 13 3.521 5.500 6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.196 7.555 7.858 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.312 6.198 8.045 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.958 3.769 7.051 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.614 4.065 7.590 1.00 0.00 H new ATOM 194 N VAL A 14 4.450 8.916 2.814 1.00 0.00 N ATOM 195 CA VAL A 14 5.833 9.061 2.363 1.00 0.00 C ATOM 196 C VAL A 14 5.952 10.052 1.202 1.00 0.00 C ATOM 197 O VAL A 14 6.922 10.802 1.115 1.00 0.00 O ATOM 198 CB VAL A 14 6.421 7.701 1.940 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.917 7.811 1.683 1.00 0.00 C ATOM 200 CG2 VAL A 14 6.140 6.652 3.005 1.00 0.00 C ATOM 0 H VAL A 14 3.977 8.081 2.468 1.00 0.00 H new ATOM 0 HA VAL A 14 6.401 9.451 3.208 1.00 0.00 H new ATOM 0 HB VAL A 14 5.941 7.395 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.308 6.838 1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.097 8.533 0.886 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.419 8.141 2.592 1.00 0.00 H new ATOM 0 HG21 VAL A 14 6.561 5.696 2.694 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.594 6.959 3.947 1.00 0.00 H new ATOM 0 HG23 VAL A 14 5.063 6.548 3.138 1.00 0.00 H new ATOM 210 N CYS A 15 4.923 10.113 0.366 1.00 0.00 N ATOM 211 CA CYS A 15 4.896 11.069 -0.739 1.00 0.00 C ATOM 212 C CYS A 15 4.507 12.449 -0.238 1.00 0.00 C ATOM 213 O CYS A 15 4.702 13.444 -0.940 1.00 0.00 O ATOM 214 CB CYS A 15 3.875 10.650 -1.802 1.00 0.00 C ATOM 215 SG CYS A 15 4.454 9.400 -2.988 1.00 0.00 S ATOM 0 H CYS A 15 4.099 9.516 0.430 1.00 0.00 H new ATOM 0 HA CYS A 15 5.896 11.090 -1.173 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.988 10.265 -1.298 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.567 11.537 -2.356 1.00 0.00 H new ATOM 0 HG CYS A 15 3.536 8.493 -3.145 1.00 0.00 H new ATOM 220 N LYS A 16 3.719 12.448 0.836 1.00 0.00 N ATOM 221 CA LYS A 16 3.029 13.645 1.297 1.00 0.00 C ATOM 222 C LYS A 16 1.979 14.040 0.263 1.00 0.00 C ATOM 223 O LYS A 16 1.495 15.172 0.231 1.00 0.00 O ATOM 224 CB LYS A 16 4.013 14.795 1.546 1.00 0.00 C ATOM 225 CG LYS A 16 4.748 14.695 2.871 1.00 0.00 C ATOM 226 CD LYS A 16 4.455 15.886 3.763 1.00 0.00 C ATOM 227 CE LYS A 16 5.277 17.101 3.364 1.00 0.00 C ATOM 228 NZ LYS A 16 4.453 18.335 3.320 1.00 0.00 N ATOM 0 H LYS A 16 3.543 11.621 1.406 1.00 0.00 H new ATOM 0 HA LYS A 16 2.541 13.431 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.743 14.818 0.737 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.470 15.739 1.513 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.456 13.777 3.381 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.821 14.631 2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.394 16.130 3.708 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.669 15.626 4.800 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.094 17.235 4.072 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.727 16.930 2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.049 19.141 3.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.688 18.217 2.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.044 18.513 4.259 1.00 0.00 H new ATOM 242 N ASP A 17 1.646 13.081 -0.597 1.00 0.00 N ATOM 243 CA ASP A 17 0.682 13.294 -1.661 1.00 0.00 C ATOM 244 C ASP A 17 -0.105 12.022 -1.930 1.00 0.00 C ATOM 245 O ASP A 17 0.371 10.915 -1.656 1.00 0.00 O ATOM 246 CB ASP A 17 1.384 13.760 -2.940 1.00 0.00 C ATOM 247 CG ASP A 17 0.410 14.109 -4.048 1.00 0.00 C ATOM 248 OD1 ASP A 17 -0.391 15.050 -3.873 1.00 0.00 O ATOM 249 OD2 ASP A 17 0.437 13.439 -5.100 1.00 0.00 O ATOM 0 H ASP A 17 2.038 12.140 -0.572 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.011 14.072 -1.341 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.999 14.631 -2.715 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.057 12.976 -3.287 1.00 0.00 H new ATOM 254 N GLY A 18 -1.330 12.187 -2.400 1.00 0.00 N ATOM 255 CA GLY A 18 -2.183 11.054 -2.662 1.00 0.00 C ATOM 256 C GLY A 18 -2.085 10.580 -4.095 1.00 0.00 C ATOM 257 O GLY A 18 -1.135 9.885 -4.459 1.00 0.00 O ATOM 0 H GLY A 18 -1.750 13.094 -2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -1.914 10.237 -1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.216 11.321 -2.440 1.00 0.00 H new ATOM 261 N GLY A 19 -3.101 10.888 -4.883 1.00 0.00 N ATOM 262 CA GLY A 19 -3.176 10.366 -6.231 1.00 0.00 C ATOM 263 C GLY A 19 -3.876 9.032 -6.223 1.00 0.00 C ATOM 264 O GLY A 19 -4.952 8.911 -5.636 1.00 0.00 O ATOM 0 H GLY A 19 -3.878 11.492 -4.613 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.713 11.065 -6.872 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.174 10.259 -6.646 1.00 0.00 H new ATOM 268 N GLU A 20 -3.156 7.996 -6.602 1.00 0.00 N ATOM 269 CA GLU A 20 -3.603 6.647 -6.316 1.00 0.00 C ATOM 270 C GLU A 20 -3.121 6.305 -4.920 1.00 0.00 C ATOM 271 O GLU A 20 -2.315 7.044 -4.363 1.00 0.00 O ATOM 272 CB GLU A 20 -3.037 5.658 -7.333 1.00 0.00 C ATOM 273 CG GLU A 20 -4.103 4.888 -8.095 1.00 0.00 C ATOM 274 CD GLU A 20 -4.690 3.748 -7.285 1.00 0.00 C ATOM 275 OE1 GLU A 20 -5.465 4.015 -6.342 1.00 0.00 O ATOM 276 OE2 GLU A 20 -4.383 2.578 -7.589 1.00 0.00 O ATOM 0 H GLU A 20 -2.270 8.059 -7.103 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.689 6.584 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -2.414 6.199 -8.045 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.389 4.950 -6.816 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.901 5.571 -8.386 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.672 4.491 -9.014 1.00 0.00 H new ATOM 283 N LEU A 21 -3.605 5.230 -4.332 1.00 0.00 N ATOM 284 CA LEU A 21 -3.170 4.880 -2.990 1.00 0.00 C ATOM 285 C LEU A 21 -3.315 3.401 -2.689 1.00 0.00 C ATOM 286 O LEU A 21 -4.295 2.757 -3.065 1.00 0.00 O ATOM 287 CB LEU A 21 -3.905 5.716 -1.942 1.00 0.00 C ATOM 288 CG LEU A 21 -3.170 6.999 -1.569 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.128 8.102 -1.173 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.187 6.734 -0.449 1.00 0.00 C ATOM 0 H LEU A 21 -4.285 4.594 -4.749 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.105 5.108 -2.942 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.896 5.970 -2.319 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.050 5.115 -1.044 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.627 7.335 -2.452 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.564 8.998 -0.915 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.796 8.321 -2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.715 7.782 -0.312 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.669 7.658 -0.193 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.723 6.364 0.425 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.460 5.989 -0.772 1.00 0.00 H new ATOM 302 N LEU A 22 -2.330 2.893 -1.971 1.00 0.00 N ATOM 303 CA LEU A 22 -2.324 1.513 -1.511 1.00 0.00 C ATOM 304 C LEU A 22 -2.368 1.507 0.010 1.00 0.00 C ATOM 305 O LEU A 22 -1.462 2.027 0.658 1.00 0.00 O ATOM 306 CB LEU A 22 -1.066 0.797 -2.004 1.00 0.00 C ATOM 307 CG LEU A 22 -1.289 -0.594 -2.600 1.00 0.00 C ATOM 308 CD1 LEU A 22 -2.240 -0.527 -3.783 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.040 -1.208 -3.013 1.00 0.00 C ATOM 0 H LEU A 22 -1.508 3.427 -1.689 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.193 0.989 -1.908 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.585 1.422 -2.756 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.370 0.708 -1.170 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.743 -1.228 -1.838 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.384 -1.527 -4.191 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.200 -0.127 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.819 0.121 -4.552 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.132 -2.198 -3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.518 -0.573 -3.759 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.688 -1.294 -2.141 1.00 0.00 H new ATOM 321 N CYS A 23 -3.476 1.059 0.572 1.00 0.00 N ATOM 322 CA CYS A 23 -3.687 1.155 2.009 1.00 0.00 C ATOM 323 C CYS A 23 -3.841 -0.222 2.645 1.00 0.00 C ATOM 324 O CYS A 23 -4.465 -1.113 2.067 1.00 0.00 O ATOM 325 CB CYS A 23 -4.930 2.002 2.285 1.00 0.00 C ATOM 326 SG CYS A 23 -5.662 2.748 0.807 1.00 0.00 S ATOM 0 H CYS A 23 -4.243 0.626 0.059 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.811 1.628 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.679 1.379 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.668 2.794 2.986 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.708 3.442 1.144 1.00 0.00 H new ATOM 332 N CYS A 24 -3.277 -0.391 3.840 1.00 0.00 N ATOM 333 CA CYS A 24 -3.390 -1.653 4.552 1.00 0.00 C ATOM 334 C CYS A 24 -4.836 -1.893 4.957 1.00 0.00 C ATOM 335 O CYS A 24 -5.516 -0.991 5.453 1.00 0.00 O ATOM 336 CB CYS A 24 -2.489 -1.678 5.798 1.00 0.00 C ATOM 337 SG CYS A 24 -2.491 -3.284 6.681 1.00 0.00 S ATOM 0 H CYS A 24 -2.742 0.327 4.329 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.062 -2.447 3.881 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.468 -1.439 5.501 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.813 -0.896 6.485 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.129 -3.101 7.916 1.00 0.00 H new ATOM 342 N ASP A 25 -5.292 -3.120 4.783 1.00 0.00 N ATOM 343 CA ASP A 25 -6.643 -3.490 5.177 1.00 0.00 C ATOM 344 C ASP A 25 -6.752 -3.541 6.694 1.00 0.00 C ATOM 345 O ASP A 25 -7.843 -3.468 7.257 1.00 0.00 O ATOM 346 CB ASP A 25 -7.021 -4.848 4.587 1.00 0.00 C ATOM 347 CG ASP A 25 -8.521 -5.067 4.557 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.198 -4.443 3.713 1.00 0.00 O ATOM 349 OD2 ASP A 25 -9.032 -5.866 5.373 1.00 0.00 O ATOM 0 H ASP A 25 -4.748 -3.879 4.372 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.331 -2.736 4.793 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.625 -4.924 3.574 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.553 -5.639 5.173 1.00 0.00 H new ATOM 354 N THR A 26 -5.609 -3.639 7.353 1.00 0.00 N ATOM 355 CA THR A 26 -5.569 -3.720 8.801 1.00 0.00 C ATOM 356 C THR A 26 -5.189 -2.384 9.430 1.00 0.00 C ATOM 357 O THR A 26 -5.738 -1.994 10.462 1.00 0.00 O ATOM 358 CB THR A 26 -4.567 -4.793 9.256 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.997 -5.439 8.107 1.00 0.00 O ATOM 360 CG2 THR A 26 -5.247 -5.823 10.138 1.00 0.00 C ATOM 0 H THR A 26 -4.693 -3.664 6.904 1.00 0.00 H new ATOM 0 HA THR A 26 -6.572 -3.989 9.133 1.00 0.00 H new ATOM 0 HB THR A 26 -3.778 -4.310 9.833 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.229 -4.921 7.788 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.520 -6.573 10.449 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.660 -5.332 11.019 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.050 -6.305 9.581 1.00 0.00 H new ATOM 368 N CYS A 27 -4.205 -1.718 8.842 1.00 0.00 N ATOM 369 CA CYS A 27 -3.696 -0.474 9.393 1.00 0.00 C ATOM 370 C CYS A 27 -4.258 0.743 8.662 1.00 0.00 C ATOM 371 O CYS A 27 -4.589 0.673 7.482 1.00 0.00 O ATOM 372 CB CYS A 27 -2.170 -0.468 9.321 1.00 0.00 C ATOM 373 SG CYS A 27 -1.392 -1.957 10.017 1.00 0.00 S ATOM 0 H CYS A 27 -3.744 -2.020 7.983 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.018 -0.410 10.432 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.866 -0.365 8.279 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.795 0.407 9.851 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.452 -2.368 9.219 1.00 0.00 H new ATOM 378 N PRO A 28 -4.296 1.899 9.342 1.00 0.00 N ATOM 379 CA PRO A 28 -4.737 3.160 8.748 1.00 0.00 C ATOM 380 C PRO A 28 -3.616 3.837 7.961 1.00 0.00 C ATOM 381 O PRO A 28 -3.478 5.060 7.970 1.00 0.00 O ATOM 382 CB PRO A 28 -5.108 3.992 9.972 1.00 0.00 C ATOM 383 CG PRO A 28 -4.173 3.530 11.036 1.00 0.00 C ATOM 384 CD PRO A 28 -3.874 2.079 10.746 1.00 0.00 C ATOM 0 HA PRO A 28 -5.551 3.031 8.035 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -4.992 5.058 9.777 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.147 3.832 10.260 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -3.258 4.123 11.032 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -4.622 3.644 12.023 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.815 1.856 10.876 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -4.423 1.417 11.416 1.00 0.00 H new ATOM 392 N SER A 29 -2.777 3.025 7.339 1.00 0.00 N ATOM 393 CA SER A 29 -1.613 3.522 6.633 1.00 0.00 C ATOM 394 C SER A 29 -1.794 3.422 5.125 1.00 0.00 C ATOM 395 O SER A 29 -2.015 2.336 4.583 1.00 0.00 O ATOM 396 CB SER A 29 -0.375 2.737 7.067 1.00 0.00 C ATOM 397 OG SER A 29 -0.588 2.105 8.322 1.00 0.00 O ATOM 0 H SER A 29 -2.884 2.011 7.310 1.00 0.00 H new ATOM 0 HA SER A 29 -1.485 4.575 6.884 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.133 1.987 6.314 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.481 3.409 7.134 1.00 0.00 H new ATOM 0 HG SER A 29 0.216 1.608 8.578 1.00 0.00 H new ATOM 403 N SER A 30 -1.687 4.556 4.454 1.00 0.00 N ATOM 404 CA SER A 30 -1.811 4.604 3.010 1.00 0.00 C ATOM 405 C SER A 30 -0.462 4.939 2.369 1.00 0.00 C ATOM 406 O SER A 30 0.203 5.906 2.755 1.00 0.00 O ATOM 407 CB SER A 30 -2.865 5.638 2.615 1.00 0.00 C ATOM 408 OG SER A 30 -3.496 6.187 3.760 1.00 0.00 O ATOM 0 H SER A 30 -1.513 5.461 4.891 1.00 0.00 H new ATOM 0 HA SER A 30 -2.126 3.625 2.648 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.398 6.435 2.036 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.612 5.173 1.972 1.00 0.00 H new ATOM 0 HG SER A 30 -3.948 7.022 3.516 1.00 0.00 H new ATOM 414 N TYR A 31 -0.034 4.097 1.439 1.00 0.00 N ATOM 415 CA TYR A 31 1.250 4.258 0.769 1.00 0.00 C ATOM 416 C TYR A 31 1.076 4.148 -0.747 1.00 0.00 C ATOM 417 O TYR A 31 -0.029 4.305 -1.266 1.00 0.00 O ATOM 418 CB TYR A 31 2.226 3.176 1.232 1.00 0.00 C ATOM 419 CG TYR A 31 2.503 3.175 2.714 1.00 0.00 C ATOM 420 CD1 TYR A 31 3.348 4.117 3.281 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.933 2.219 3.541 1.00 0.00 C ATOM 422 CE1 TYR A 31 3.617 4.107 4.633 1.00 0.00 C ATOM 423 CE2 TYR A 31 2.199 2.199 4.893 1.00 0.00 C ATOM 424 CZ TYR A 31 3.040 3.145 5.434 1.00 0.00 C ATOM 425 OH TYR A 31 3.312 3.124 6.783 1.00 0.00 O ATOM 0 H TYR A 31 -0.566 3.284 1.128 1.00 0.00 H new ATOM 0 HA TYR A 31 1.644 5.242 1.021 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.829 2.201 0.949 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.168 3.303 0.699 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.802 4.870 2.654 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.270 1.478 3.119 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.275 4.848 5.062 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.751 1.446 5.524 1.00 0.00 H new ATOM 0 HH TYR A 31 2.825 2.385 7.203 1.00 0.00 H new ATOM 435 N HIS A 32 2.140 3.723 -1.422 1.00 0.00 N ATOM 436 CA HIS A 32 2.083 3.394 -2.842 1.00 0.00 C ATOM 437 C HIS A 32 2.806 2.068 -3.069 1.00 0.00 C ATOM 438 O HIS A 32 2.684 1.154 -2.259 1.00 0.00 O ATOM 439 CB HIS A 32 2.718 4.498 -3.696 1.00 0.00 C ATOM 440 CG HIS A 32 1.808 5.646 -3.997 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.034 6.902 -3.485 1.00 0.00 N ATOM 442 CD2 HIS A 32 0.692 5.679 -4.758 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.059 7.665 -3.938 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.222 6.967 -4.716 1.00 0.00 N ATOM 0 H HIS A 32 3.061 3.598 -1.002 1.00 0.00 H new ATOM 0 HA HIS A 32 1.039 3.307 -3.144 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.602 4.876 -3.182 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.058 4.063 -4.636 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.254 4.851 -5.296 1.00 0.00 H new ATOM 0 HE1 HIS A 32 0.950 8.715 -3.711 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.608 7.325 -5.188 1.00 0.00 H new ATOM 452 N ILE A 33 3.591 1.976 -4.135 1.00 0.00 N ATOM 453 CA ILE A 33 4.329 0.751 -4.424 1.00 0.00 C ATOM 454 C ILE A 33 5.838 0.966 -4.331 1.00 0.00 C ATOM 455 O ILE A 33 6.620 0.027 -4.474 1.00 0.00 O ATOM 456 CB ILE A 33 3.980 0.202 -5.821 1.00 0.00 C ATOM 457 CG1 ILE A 33 4.167 1.281 -6.890 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.555 -0.322 -5.831 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.274 0.728 -8.294 1.00 0.00 C ATOM 0 H ILE A 33 3.733 2.728 -4.809 1.00 0.00 H new ATOM 0 HA ILE A 33 4.031 0.023 -3.669 1.00 0.00 H new ATOM 0 HB ILE A 33 4.657 -0.620 -6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 33 3.328 1.975 -6.845 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.067 1.853 -6.664 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.316 -0.708 -6.822 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.456 -1.121 -5.097 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.868 0.487 -5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.405 1.549 -8.999 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.130 0.056 -8.356 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.364 0.180 -8.540 1.00 0.00 H new ATOM 470 N HIS A 34 6.244 2.209 -4.114 1.00 0.00 N ATOM 471 CA HIS A 34 7.664 2.547 -4.032 1.00 0.00 C ATOM 472 C HIS A 34 7.943 3.382 -2.785 1.00 0.00 C ATOM 473 O HIS A 34 9.084 3.745 -2.505 1.00 0.00 O ATOM 474 CB HIS A 34 8.121 3.304 -5.290 1.00 0.00 C ATOM 475 CG HIS A 34 7.036 4.091 -5.969 1.00 0.00 C ATOM 476 ND1 HIS A 34 6.249 5.080 -5.481 1.00 0.00 N flip ATOM 477 CD2 HIS A 34 6.697 3.856 -7.278 1.00 0.00 C flip ATOM 478 CE1 HIS A 34 5.414 5.466 -6.496 1.00 0.00 C flip ATOM 479 NE2 HIS A 34 5.718 4.701 -7.554 1.00 0.00 N flip ATOM 0 H HIS A 34 5.614 3.001 -3.991 1.00 0.00 H new ATOM 0 HA HIS A 34 8.229 1.617 -3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.929 3.983 -5.017 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.533 2.588 -6.001 1.00 0.00 H new ATOM 0 HD1 HIS A 34 6.274 5.464 -4.537 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.139 3.131 -7.945 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.658 6.236 -6.452 1.00 0.00 H new ATOM 487 N CYS A 35 6.887 3.673 -2.040 1.00 0.00 N ATOM 488 CA CYS A 35 6.987 4.472 -0.829 1.00 0.00 C ATOM 489 C CYS A 35 7.093 3.569 0.394 1.00 0.00 C ATOM 490 O CYS A 35 6.983 4.017 1.533 1.00 0.00 O ATOM 491 CB CYS A 35 5.767 5.385 -0.763 1.00 0.00 C ATOM 492 SG CYS A 35 5.172 5.803 -2.428 1.00 0.00 S ATOM 0 H CYS A 35 5.940 3.363 -2.257 1.00 0.00 H new ATOM 0 HA CYS A 35 7.888 5.085 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.972 4.894 -0.202 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.021 6.298 -0.224 1.00 0.00 H new ATOM 0 HG CYS A 35 4.955 7.083 -2.503 1.00 0.00 H new ATOM 497 N LEU A 36 7.411 2.315 0.133 1.00 0.00 N ATOM 498 CA LEU A 36 7.672 1.346 1.181 1.00 0.00 C ATOM 499 C LEU A 36 9.105 0.857 1.055 1.00 0.00 C ATOM 500 O LEU A 36 9.837 1.302 0.166 1.00 0.00 O ATOM 501 CB LEU A 36 6.701 0.165 1.076 1.00 0.00 C ATOM 502 CG LEU A 36 5.549 0.350 0.083 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.469 -0.829 -0.872 1.00 0.00 C ATOM 504 CD2 LEU A 36 4.236 0.524 0.819 1.00 0.00 C ATOM 0 H LEU A 36 7.496 1.939 -0.811 1.00 0.00 H new ATOM 0 HA LEU A 36 7.528 1.818 2.153 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.265 -0.723 0.791 1.00 0.00 H new ATOM 0 HB3 LEU A 36 6.281 -0.027 2.063 1.00 0.00 H new ATOM 0 HG LEU A 36 5.742 1.251 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.644 -0.678 -1.569 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.403 -0.911 -1.428 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.302 -1.745 -0.306 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.429 0.654 0.098 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.040 -0.359 1.427 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.293 1.402 1.462 1.00 0.00 H new ATOM 516 N ASN A 37 9.498 -0.086 1.895 1.00 0.00 N ATOM 517 CA ASN A 37 10.844 -0.637 1.817 1.00 0.00 C ATOM 518 C ASN A 37 10.947 -1.642 0.669 1.00 0.00 C ATOM 519 O ASN A 37 11.721 -1.420 -0.265 1.00 0.00 O ATOM 520 CB ASN A 37 11.263 -1.267 3.149 1.00 0.00 C ATOM 521 CG ASN A 37 12.319 -0.444 3.865 1.00 0.00 C ATOM 522 OD1 ASN A 37 12.262 0.870 3.698 1.00 0.00 O flip ATOM 523 ND2 ASN A 37 13.175 -0.984 4.567 1.00 0.00 N flip ATOM 0 H ASN A 37 8.914 -0.483 2.631 1.00 0.00 H new ATOM 0 HA ASN A 37 11.535 0.181 1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 37 10.388 -1.371 3.791 1.00 0.00 H new ATOM 0 HB3 ASN A 37 11.647 -2.271 2.969 1.00 0.00 H new ATOM 0 HD21 ASN A 37 13.184 -1.999 4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 37 13.874 -0.416 5.046 1.00 0.00 H new ATOM 530 N PRO A 38 10.080 -2.676 0.623 1.00 0.00 N ATOM 531 CA PRO A 38 10.013 -3.564 -0.528 1.00 0.00 C ATOM 532 C PRO A 38 9.202 -2.933 -1.661 1.00 0.00 C ATOM 533 O PRO A 38 8.065 -2.509 -1.458 1.00 0.00 O ATOM 534 CB PRO A 38 9.313 -4.802 0.030 1.00 0.00 C ATOM 535 CG PRO A 38 8.443 -4.299 1.137 1.00 0.00 C ATOM 536 CD PRO A 38 9.024 -2.989 1.608 1.00 0.00 C ATOM 0 HA PRO A 38 10.990 -3.784 -0.959 1.00 0.00 H new ATOM 0 HB2 PRO A 38 8.722 -5.300 -0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 38 10.036 -5.530 0.398 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.419 -4.162 0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 38 8.407 -5.019 1.955 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.266 -2.207 1.639 1.00 0.00 H new ATOM 0 HD3 PRO A 38 9.433 -3.076 2.615 1.00 0.00 H new ATOM 544 N PRO A 39 9.822 -2.715 -2.827 1.00 0.00 N ATOM 545 CA PRO A 39 9.195 -1.999 -3.924 1.00 0.00 C ATOM 546 C PRO A 39 8.592 -2.923 -4.979 1.00 0.00 C ATOM 547 O PRO A 39 9.231 -3.236 -5.982 1.00 0.00 O ATOM 548 CB PRO A 39 10.362 -1.197 -4.503 1.00 0.00 C ATOM 549 CG PRO A 39 11.610 -1.946 -4.126 1.00 0.00 C ATOM 550 CD PRO A 39 11.224 -3.011 -3.125 1.00 0.00 C ATOM 0 HA PRO A 39 8.352 -1.393 -3.593 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.274 -1.107 -5.586 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.378 -0.185 -4.099 1.00 0.00 H new ATOM 0 HG2 PRO A 39 12.066 -2.397 -5.007 1.00 0.00 H new ATOM 0 HG3 PRO A 39 12.348 -1.268 -3.697 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.343 -4.012 -3.540 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.843 -2.962 -2.229 1.00 0.00 H new ATOM 558 N LEU A 40 7.347 -3.330 -4.766 1.00 0.00 N ATOM 559 CA LEU A 40 6.649 -4.171 -5.723 1.00 0.00 C ATOM 560 C LEU A 40 6.175 -3.337 -6.910 1.00 0.00 C ATOM 561 O LEU A 40 5.541 -2.299 -6.732 1.00 0.00 O ATOM 562 CB LEU A 40 5.452 -4.896 -5.075 1.00 0.00 C ATOM 563 CG LEU A 40 4.973 -4.415 -3.686 1.00 0.00 C ATOM 564 CD1 LEU A 40 5.989 -4.716 -2.590 1.00 0.00 C ATOM 565 CD2 LEU A 40 4.578 -2.942 -3.697 1.00 0.00 C ATOM 0 H LEU A 40 6.802 -3.090 -3.938 1.00 0.00 H new ATOM 0 HA LEU A 40 7.350 -4.929 -6.071 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.608 -4.825 -5.761 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.707 -5.952 -4.992 1.00 0.00 H new ATOM 0 HG LEU A 40 4.075 -4.987 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.608 -4.360 -1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.158 -5.791 -2.536 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.929 -4.212 -2.817 1.00 0.00 H new ATOM 0 HD21 LEU A 40 4.248 -2.646 -2.701 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.437 -2.337 -3.989 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.767 -2.788 -4.409 1.00 0.00 H new ATOM 577 N PRO A 41 6.594 -3.699 -8.131 1.00 0.00 N ATOM 578 CA PRO A 41 6.280 -2.926 -9.336 1.00 0.00 C ATOM 579 C PRO A 41 4.815 -3.054 -9.734 1.00 0.00 C ATOM 580 O PRO A 41 4.208 -2.103 -10.236 1.00 0.00 O ATOM 581 CB PRO A 41 7.176 -3.544 -10.419 1.00 0.00 C ATOM 582 CG PRO A 41 8.184 -4.355 -9.679 1.00 0.00 C ATOM 583 CD PRO A 41 7.507 -4.812 -8.422 1.00 0.00 C ATOM 0 HA PRO A 41 6.452 -1.860 -9.184 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.596 -4.165 -11.102 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.657 -2.772 -11.020 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.514 -5.206 -10.275 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.070 -3.762 -9.451 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.971 -5.750 -8.568 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.219 -4.975 -7.613 1.00 0.00 H new ATOM 591 N GLU A 42 4.255 -4.232 -9.505 1.00 0.00 N ATOM 592 CA GLU A 42 2.866 -4.503 -9.831 1.00 0.00 C ATOM 593 C GLU A 42 1.958 -4.131 -8.664 1.00 0.00 C ATOM 594 O GLU A 42 2.272 -4.420 -7.507 1.00 0.00 O ATOM 595 CB GLU A 42 2.686 -5.979 -10.188 1.00 0.00 C ATOM 596 CG GLU A 42 2.269 -6.201 -11.631 1.00 0.00 C ATOM 597 CD GLU A 42 0.923 -5.583 -11.940 1.00 0.00 C ATOM 598 OE1 GLU A 42 -0.093 -6.075 -11.415 1.00 0.00 O ATOM 599 OE2 GLU A 42 0.877 -4.596 -12.710 1.00 0.00 O ATOM 0 H GLU A 42 4.749 -5.022 -9.090 1.00 0.00 H new ATOM 0 HA GLU A 42 2.589 -3.895 -10.692 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.621 -6.507 -10.002 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.936 -6.416 -9.529 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.022 -5.776 -12.294 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.231 -7.271 -11.836 1.00 0.00 H new ATOM 606 N ILE A 43 0.841 -3.491 -8.972 1.00 0.00 N ATOM 607 CA ILE A 43 -0.110 -3.087 -7.947 1.00 0.00 C ATOM 608 C ILE A 43 -1.070 -4.226 -7.616 1.00 0.00 C ATOM 609 O ILE A 43 -1.730 -4.777 -8.500 1.00 0.00 O ATOM 610 CB ILE A 43 -0.930 -1.847 -8.371 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.371 -1.956 -9.831 1.00 0.00 C ATOM 612 CG2 ILE A 43 -0.126 -0.575 -8.153 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.852 -1.728 -10.027 1.00 0.00 C ATOM 0 H ILE A 43 0.570 -3.240 -9.923 1.00 0.00 H new ATOM 0 HA ILE A 43 0.476 -2.830 -7.065 1.00 0.00 H new ATOM 0 HB ILE A 43 -1.824 -1.804 -7.748 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.817 -1.230 -10.426 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.109 -2.944 -10.209 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -0.720 0.287 -8.457 1.00 0.00 H new ATOM 0 HG22 ILE A 43 0.132 -0.484 -7.098 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.787 -0.615 -8.748 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.097 -1.820 -11.085 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.413 -2.470 -9.459 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.116 -0.729 -9.679 1.00 0.00 H new ATOM 624 N PRO A 44 -1.149 -4.600 -6.334 1.00 0.00 N ATOM 625 CA PRO A 44 -2.050 -5.655 -5.869 1.00 0.00 C ATOM 626 C PRO A 44 -3.510 -5.259 -6.057 1.00 0.00 C ATOM 627 O PRO A 44 -4.023 -4.372 -5.369 1.00 0.00 O ATOM 628 CB PRO A 44 -1.714 -5.800 -4.379 1.00 0.00 C ATOM 629 CG PRO A 44 -0.405 -5.109 -4.205 1.00 0.00 C ATOM 630 CD PRO A 44 -0.370 -4.021 -5.236 1.00 0.00 C ATOM 0 HA PRO A 44 -1.921 -6.584 -6.425 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.485 -5.347 -3.756 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.647 -6.849 -4.091 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.312 -4.697 -3.200 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.424 -5.803 -4.343 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.814 -3.097 -4.866 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.649 -3.784 -5.542 1.00 0.00 H new ATOM 638 N ASN A 45 -4.153 -5.871 -7.040 1.00 0.00 N ATOM 639 CA ASN A 45 -5.527 -5.539 -7.382 1.00 0.00 C ATOM 640 C ASN A 45 -6.507 -6.250 -6.456 1.00 0.00 C ATOM 641 O ASN A 45 -7.122 -7.249 -6.830 1.00 0.00 O ATOM 642 CB ASN A 45 -5.819 -5.903 -8.842 1.00 0.00 C ATOM 643 CG ASN A 45 -6.068 -4.678 -9.701 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.029 -3.937 -9.485 1.00 0.00 O ATOM 645 ND2 ASN A 45 -5.206 -4.449 -10.679 1.00 0.00 N ATOM 0 H ASN A 45 -3.742 -6.604 -7.618 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.655 -4.464 -7.255 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -4.979 -6.465 -9.249 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.690 -6.557 -8.884 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -5.325 -3.637 -11.284 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -4.422 -5.085 -10.827 1.00 0.00 H new ATOM 652 N GLY A 46 -6.630 -5.737 -5.241 1.00 0.00 N ATOM 653 CA GLY A 46 -7.520 -6.327 -4.262 1.00 0.00 C ATOM 654 C GLY A 46 -7.208 -5.849 -2.862 1.00 0.00 C ATOM 655 O GLY A 46 -6.854 -4.685 -2.662 1.00 0.00 O ATOM 0 H GLY A 46 -6.124 -4.914 -4.913 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.551 -6.077 -4.510 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.437 -7.413 -4.303 1.00 0.00 H new ATOM 659 N GLU A 47 -7.272 -6.756 -1.902 1.00 0.00 N ATOM 660 CA GLU A 47 -6.922 -6.436 -0.529 1.00 0.00 C ATOM 661 C GLU A 47 -5.416 -6.575 -0.335 1.00 0.00 C ATOM 662 O GLU A 47 -4.836 -7.625 -0.625 1.00 0.00 O ATOM 663 CB GLU A 47 -7.680 -7.353 0.438 1.00 0.00 C ATOM 664 CG GLU A 47 -7.115 -7.378 1.850 1.00 0.00 C ATOM 665 CD GLU A 47 -7.199 -8.753 2.480 1.00 0.00 C ATOM 666 OE1 GLU A 47 -6.551 -9.687 1.968 1.00 0.00 O ATOM 667 OE2 GLU A 47 -7.920 -8.912 3.487 1.00 0.00 O ATOM 0 H GLU A 47 -7.564 -7.722 -2.049 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.208 -5.406 -0.317 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.721 -7.034 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.674 -8.367 0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.074 -7.054 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.658 -6.664 2.469 1.00 0.00 H new ATOM 674 N TRP A 48 -4.773 -5.503 0.091 1.00 0.00 N ATOM 675 CA TRP A 48 -3.342 -5.506 0.280 1.00 0.00 C ATOM 676 C TRP A 48 -3.024 -5.039 1.694 1.00 0.00 C ATOM 677 O TRP A 48 -3.684 -4.145 2.226 1.00 0.00 O ATOM 678 CB TRP A 48 -2.689 -4.613 -0.786 1.00 0.00 C ATOM 679 CG TRP A 48 -1.267 -4.227 -0.511 1.00 0.00 C ATOM 680 CD1 TRP A 48 -0.139 -4.869 -0.932 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.829 -3.087 0.222 1.00 0.00 C ATOM 682 NE1 TRP A 48 0.976 -4.196 -0.493 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.576 -3.095 0.217 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.495 -2.065 0.886 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.325 -2.108 0.853 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.760 -1.092 1.516 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.639 -1.113 1.497 1.00 0.00 C ATOM 0 H TRP A 48 -5.226 -4.617 0.313 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.938 -6.512 0.163 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.729 -5.130 -1.745 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.282 -3.704 -0.889 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -0.124 -5.773 -1.523 1.00 0.00 H new ATOM 0 HE1 TRP A 48 1.943 -4.471 -0.667 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.574 -2.036 0.906 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.405 -2.127 0.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.271 -0.295 2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.188 -0.330 1.999 1.00 0.00 H new ATOM 698 N LEU A 49 -2.064 -5.690 2.321 1.00 0.00 N ATOM 699 CA LEU A 49 -1.677 -5.345 3.675 1.00 0.00 C ATOM 700 C LEU A 49 -0.368 -4.576 3.650 1.00 0.00 C ATOM 701 O LEU A 49 0.466 -4.801 2.768 1.00 0.00 O ATOM 702 CB LEU A 49 -1.542 -6.606 4.526 1.00 0.00 C ATOM 703 CG LEU A 49 -2.768 -7.521 4.519 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.504 -8.765 5.347 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.993 -6.783 5.040 1.00 0.00 C ATOM 0 H LEU A 49 -1.537 -6.462 1.914 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.449 -4.716 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.681 -7.174 4.174 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.332 -6.312 5.554 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.965 -7.824 3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.386 -9.406 5.332 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.655 -9.306 4.930 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.282 -8.478 6.375 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.854 -7.452 5.027 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.809 -6.448 6.061 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.195 -5.920 4.406 1.00 0.00 H new ATOM 717 N CYS A 50 -0.237 -3.617 4.558 1.00 0.00 N ATOM 718 CA CYS A 50 0.921 -2.736 4.593 1.00 0.00 C ATOM 719 C CYS A 50 2.228 -3.532 4.638 1.00 0.00 C ATOM 720 O CYS A 50 2.237 -4.727 4.949 1.00 0.00 O ATOM 721 CB CYS A 50 0.820 -1.788 5.795 1.00 0.00 C ATOM 722 SG CYS A 50 1.157 -2.566 7.404 1.00 0.00 S ATOM 0 H CYS A 50 -0.926 -3.430 5.286 1.00 0.00 H new ATOM 0 HA CYS A 50 0.930 -2.146 3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.519 -0.964 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.181 -1.356 5.817 1.00 0.00 H new ATOM 0 HG CYS A 50 0.325 -3.547 7.594 1.00 0.00 H new ATOM 727 N PRO A 51 3.354 -2.886 4.293 1.00 0.00 N ATOM 728 CA PRO A 51 4.666 -3.541 4.239 1.00 0.00 C ATOM 729 C PRO A 51 5.185 -3.980 5.607 1.00 0.00 C ATOM 730 O PRO A 51 6.351 -4.344 5.742 1.00 0.00 O ATOM 731 CB PRO A 51 5.580 -2.466 3.646 1.00 0.00 C ATOM 732 CG PRO A 51 4.894 -1.180 3.938 1.00 0.00 C ATOM 733 CD PRO A 51 3.429 -1.479 3.869 1.00 0.00 C ATOM 0 HA PRO A 51 4.620 -4.461 3.657 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.571 -2.497 4.098 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.714 -2.608 2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 51 5.171 -0.803 4.923 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.172 -0.414 3.214 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.854 -0.829 4.528 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.036 -1.340 2.862 1.00 0.00 H new ATOM 741 N ARG A 52 4.315 -3.988 6.610 1.00 0.00 N ATOM 742 CA ARG A 52 4.702 -4.467 7.924 1.00 0.00 C ATOM 743 C ARG A 52 3.719 -5.515 8.440 1.00 0.00 C ATOM 744 O ARG A 52 4.033 -6.261 9.367 1.00 0.00 O ATOM 745 CB ARG A 52 4.842 -3.303 8.917 1.00 0.00 C ATOM 746 CG ARG A 52 3.567 -2.952 9.665 1.00 0.00 C ATOM 747 CD ARG A 52 3.441 -1.452 9.868 1.00 0.00 C ATOM 748 NE ARG A 52 2.054 -1.044 10.088 1.00 0.00 N ATOM 749 CZ ARG A 52 1.683 -0.055 10.903 1.00 0.00 C ATOM 750 NH1 ARG A 52 2.592 0.698 11.510 1.00 0.00 N ATOM 751 NH2 ARG A 52 0.395 0.198 11.096 1.00 0.00 N ATOM 0 H ARG A 52 3.348 -3.671 6.537 1.00 0.00 H new ATOM 0 HA ARG A 52 5.677 -4.945 7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.616 -3.553 9.643 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.185 -2.421 8.376 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.704 -3.320 9.110 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.561 -3.454 10.633 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.048 -1.149 10.721 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.837 -0.933 8.995 1.00 0.00 H new ATOM 0 HE ARG A 52 1.323 -1.548 9.586 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.585 0.523 11.355 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.298 1.452 12.131 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.312 -0.364 10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.112 0.954 11.719 1.00 0.00 H new ATOM 765 N CYS A 53 2.597 -5.670 7.739 1.00 0.00 N ATOM 766 CA CYS A 53 1.674 -6.762 8.018 1.00 0.00 C ATOM 767 C CYS A 53 2.049 -7.957 7.157 1.00 0.00 C ATOM 768 O CYS A 53 1.401 -9.003 7.183 1.00 0.00 O ATOM 769 CB CYS A 53 0.231 -6.347 7.724 1.00 0.00 C ATOM 770 SG CYS A 53 -0.556 -5.392 9.056 1.00 0.00 S ATOM 0 H CYS A 53 2.309 -5.055 6.978 1.00 0.00 H new ATOM 0 HA CYS A 53 1.744 -7.023 9.074 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.214 -5.755 6.809 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.361 -7.242 7.535 1.00 0.00 H new ATOM 0 HG CYS A 53 -1.714 -5.911 9.336 1.00 0.00 H new