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 -105:sc= -0.143 USER MOD Set 1.2: A 15 CYS SG : rot 180:sc= -1.82! USER MOD Set 1.3: A 32 HIS : no HD1:sc= -0.74 K(o=-7.5,f=-9!) USER MOD Set 1.4: A 34 HIS : no HD1:sc= -0.727 K(o=-7.5,f=-6.6) USER MOD Set 1.5: A 35 CYS SG : rot -154:sc= -4.07! USER MOD Set 2.1: A 29 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= -0.109 USER MOD Set 3.1: A 24 CYS SG : rot -159:sc= 3.9 USER MOD Set 3.2: A 26 THR OG1 : rot 80:sc= 0.634 USER MOD Set 3.3: A 27 CYS SG : rot 131:sc= 0.772 USER MOD Set 3.4: A 50 CYS SG : rot 60:sc= 1.5 USER MOD Set 3.5: A 53 CYS SG : rot 120:sc= 0.123 USER MOD Single : A 8 HIS : no HD1:sc= -6.01! C(o=-5.9!,f=-8!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0643) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 63:sc= -1.28 USER MOD Single : A 37 ASN : amide:sc= -2.89! C(o=-2.9!,f=-5.6!) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 90 N HIS A 8 -8.983 6.095 4.695 1.00 0.00 N ATOM 91 CA HIS A 8 -7.683 6.343 5.315 1.00 0.00 C ATOM 92 C HIS A 8 -7.283 7.809 5.135 1.00 0.00 C ATOM 93 O HIS A 8 -8.050 8.713 5.480 1.00 0.00 O ATOM 94 CB HIS A 8 -6.608 5.412 4.732 1.00 0.00 C ATOM 95 CG HIS A 8 -6.793 3.956 5.057 1.00 0.00 C ATOM 96 ND1 HIS A 8 -7.960 3.472 5.596 1.00 0.00 N ATOM 97 CD2 HIS A 8 -5.936 2.925 4.872 1.00 0.00 C ATOM 98 CE1 HIS A 8 -7.789 2.166 5.718 1.00 0.00 C ATOM 99 NE2 HIS A 8 -6.576 1.790 5.294 1.00 0.00 N ATOM 0 HA HIS A 8 -7.766 6.132 6.381 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -6.594 5.529 3.648 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -5.633 5.731 5.099 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -4.936 2.986 4.468 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -8.533 1.489 6.110 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.201 0.841 5.287 1.00 0.00 H new ATOM 107 N MET A 9 -6.112 8.043 4.560 1.00 0.00 N ATOM 108 CA MET A 9 -5.643 9.395 4.295 1.00 0.00 C ATOM 109 C MET A 9 -5.866 9.765 2.834 1.00 0.00 C ATOM 110 O MET A 9 -5.968 8.893 1.970 1.00 0.00 O ATOM 111 CB MET A 9 -4.159 9.525 4.644 1.00 0.00 C ATOM 112 CG MET A 9 -3.892 10.380 5.868 1.00 0.00 C ATOM 113 SD MET A 9 -4.775 11.951 5.821 1.00 0.00 S ATOM 114 CE MET A 9 -5.699 11.851 7.353 1.00 0.00 C ATOM 0 H MET A 9 -5.467 7.310 4.267 1.00 0.00 H new ATOM 0 HA MET A 9 -6.215 10.080 4.921 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.746 8.530 4.810 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.631 9.952 3.792 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.184 9.830 6.762 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.822 10.571 5.947 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.301 12.752 7.475 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.352 10.979 7.328 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.007 11.761 8.190 1.00 0.00 H new ATOM 124 N GLU A 10 -5.933 11.060 2.559 1.00 0.00 N ATOM 125 CA GLU A 10 -6.138 11.541 1.197 1.00 0.00 C ATOM 126 C GLU A 10 -4.846 11.427 0.389 1.00 0.00 C ATOM 127 O GLU A 10 -4.871 11.312 -0.836 1.00 0.00 O ATOM 128 CB GLU A 10 -6.623 12.992 1.210 1.00 0.00 C ATOM 129 CG GLU A 10 -5.775 13.907 2.081 1.00 0.00 C ATOM 130 CD GLU A 10 -6.604 14.856 2.919 1.00 0.00 C ATOM 131 OE1 GLU A 10 -7.693 14.456 3.385 1.00 0.00 O ATOM 132 OE2 GLU A 10 -6.165 16.009 3.117 1.00 0.00 O ATOM 0 H GLU A 10 -5.849 11.797 3.259 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.901 10.921 0.726 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.626 13.375 0.190 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.654 13.019 1.564 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.152 13.300 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.102 14.484 1.446 1.00 0.00 H new ATOM 139 N PHE A 11 -3.726 11.407 1.094 1.00 0.00 N ATOM 140 CA PHE A 11 -2.425 11.255 0.469 1.00 0.00 C ATOM 141 C PHE A 11 -1.655 10.145 1.160 1.00 0.00 C ATOM 142 O PHE A 11 -1.911 9.837 2.325 1.00 0.00 O ATOM 143 CB PHE A 11 -1.625 12.562 0.558 1.00 0.00 C ATOM 144 CG PHE A 11 -1.287 12.967 1.968 1.00 0.00 C ATOM 145 CD1 PHE A 11 -2.247 13.539 2.790 1.00 0.00 C ATOM 146 CD2 PHE A 11 -0.012 12.767 2.474 1.00 0.00 C ATOM 147 CE1 PHE A 11 -1.941 13.899 4.087 1.00 0.00 C ATOM 148 CE2 PHE A 11 0.300 13.126 3.770 1.00 0.00 C ATOM 149 CZ PHE A 11 -0.666 13.691 4.579 1.00 0.00 C ATOM 0 H PHE A 11 -3.694 11.495 2.110 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.572 11.005 -0.582 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.702 12.452 -0.011 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.197 13.361 0.087 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.245 13.704 2.411 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.747 12.325 1.846 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -2.697 14.343 4.717 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.298 12.965 4.151 1.00 0.00 H new ATOM 0 HZ PHE A 11 -0.426 13.970 5.594 1.00 0.00 H new ATOM 159 N CYS A 12 -0.645 9.622 0.491 1.00 0.00 N ATOM 160 CA CYS A 12 0.233 8.657 1.112 1.00 0.00 C ATOM 161 C CYS A 12 1.247 9.395 1.968 1.00 0.00 C ATOM 162 O CYS A 12 1.971 10.265 1.471 1.00 0.00 O ATOM 163 CB CYS A 12 0.912 7.794 0.049 1.00 0.00 C ATOM 164 SG CYS A 12 2.684 7.580 0.265 1.00 0.00 S ATOM 0 H CYS A 12 -0.415 9.849 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.341 7.986 1.751 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.440 6.811 0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.731 8.239 -0.929 1.00 0.00 H new ATOM 0 HG CYS A 12 3.318 8.314 -0.601 1.00 0.00 H new ATOM 170 N ARG A 13 1.193 9.147 3.270 1.00 0.00 N ATOM 171 CA ARG A 13 2.003 9.888 4.235 1.00 0.00 C ATOM 172 C ARG A 13 3.466 9.444 4.213 1.00 0.00 C ATOM 173 O ARG A 13 4.089 9.254 5.257 1.00 0.00 O ATOM 174 CB ARG A 13 1.428 9.731 5.643 1.00 0.00 C ATOM 175 CG ARG A 13 0.752 8.395 5.886 1.00 0.00 C ATOM 176 CD ARG A 13 0.611 8.109 7.368 1.00 0.00 C ATOM 177 NE ARG A 13 1.361 6.923 7.773 1.00 0.00 N ATOM 178 CZ ARG A 13 0.947 6.071 8.709 1.00 0.00 C ATOM 179 NH1 ARG A 13 -0.228 6.260 9.307 1.00 0.00 N ATOM 180 NH2 ARG A 13 1.714 5.049 9.057 1.00 0.00 N ATOM 0 H ARG A 13 0.594 8.434 3.687 1.00 0.00 H new ATOM 0 HA ARG A 13 1.972 10.939 3.947 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.231 9.858 6.369 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.708 10.529 5.822 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.232 8.393 5.418 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.331 7.601 5.414 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.960 8.970 7.938 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.443 7.972 7.612 1.00 0.00 H new ATOM 0 HE ARG A 13 2.252 6.737 7.313 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.810 7.057 9.048 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.546 5.608 10.024 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.620 4.915 8.608 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.399 4.395 9.774 1.00 0.00 H new ATOM 194 N VAL A 14 4.016 9.335 3.015 1.00 0.00 N ATOM 195 CA VAL A 14 5.423 9.007 2.828 1.00 0.00 C ATOM 196 C VAL A 14 6.026 9.894 1.745 1.00 0.00 C ATOM 197 O VAL A 14 7.218 10.205 1.767 1.00 0.00 O ATOM 198 CB VAL A 14 5.639 7.532 2.421 1.00 0.00 C ATOM 199 CG1 VAL A 14 7.038 7.074 2.800 1.00 0.00 C ATOM 200 CG2 VAL A 14 4.599 6.625 3.054 1.00 0.00 C ATOM 0 H VAL A 14 3.502 9.471 2.145 1.00 0.00 H new ATOM 0 HA VAL A 14 5.912 9.174 3.788 1.00 0.00 H new ATOM 0 HB VAL A 14 5.528 7.467 1.339 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.172 6.033 2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 14 7.775 7.693 2.289 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.172 7.167 3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.780 5.595 2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.665 6.697 4.140 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.604 6.931 2.730 1.00 0.00 H new ATOM 210 N CYS A 15 5.206 10.242 0.758 1.00 0.00 N ATOM 211 CA CYS A 15 5.674 11.028 -0.370 1.00 0.00 C ATOM 212 C CYS A 15 4.756 12.223 -0.634 1.00 0.00 C ATOM 213 O CYS A 15 4.994 12.999 -1.561 1.00 0.00 O ATOM 214 CB CYS A 15 5.763 10.137 -1.611 1.00 0.00 C ATOM 215 SG CYS A 15 4.155 9.737 -2.363 1.00 0.00 S ATOM 0 H CYS A 15 4.218 9.991 0.720 1.00 0.00 H new ATOM 0 HA CYS A 15 6.663 11.420 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.386 10.633 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.266 9.208 -1.342 1.00 0.00 H new ATOM 0 HG CYS A 15 4.339 8.982 -3.405 1.00 0.00 H new ATOM 220 N LYS A 16 3.698 12.343 0.175 1.00 0.00 N ATOM 221 CA LYS A 16 2.721 13.432 0.060 1.00 0.00 C ATOM 222 C LYS A 16 1.890 13.324 -1.220 1.00 0.00 C ATOM 223 O LYS A 16 1.068 14.196 -1.510 1.00 0.00 O ATOM 224 CB LYS A 16 3.411 14.798 0.132 1.00 0.00 C ATOM 225 CG LYS A 16 3.547 15.336 1.549 1.00 0.00 C ATOM 226 CD LYS A 16 2.630 16.526 1.783 1.00 0.00 C ATOM 227 CE LYS A 16 2.421 16.783 3.266 1.00 0.00 C ATOM 228 NZ LYS A 16 3.702 17.023 3.978 1.00 0.00 N ATOM 0 H LYS A 16 3.494 11.687 0.929 1.00 0.00 H new ATOM 0 HA LYS A 16 2.040 13.338 0.906 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.402 14.719 -0.315 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.847 15.513 -0.467 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.311 14.547 2.263 1.00 0.00 H new ATOM 0 HG3 LYS A 16 4.581 15.631 1.730 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.057 17.413 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.667 16.345 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.768 17.646 3.395 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.913 15.929 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.505 17.359 4.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 4.245 16.137 4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.254 17.741 3.467 1.00 0.00 H new ATOM 242 N ASP A 17 2.080 12.244 -1.967 1.00 0.00 N ATOM 243 CA ASP A 17 1.319 12.019 -3.188 1.00 0.00 C ATOM 244 C ASP A 17 0.036 11.265 -2.874 1.00 0.00 C ATOM 245 O ASP A 17 0.052 10.260 -2.158 1.00 0.00 O ATOM 246 CB ASP A 17 2.152 11.237 -4.208 1.00 0.00 C ATOM 247 CG ASP A 17 1.597 11.300 -5.618 1.00 0.00 C ATOM 248 OD1 ASP A 17 0.389 11.067 -5.808 1.00 0.00 O ATOM 249 OD2 ASP A 17 2.383 11.554 -6.556 1.00 0.00 O ATOM 0 H ASP A 17 2.754 11.511 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 17 1.066 12.988 -3.619 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.170 11.627 -4.209 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.210 10.194 -3.895 1.00 0.00 H new ATOM 254 N GLY A 18 -1.071 11.771 -3.387 1.00 0.00 N ATOM 255 CA GLY A 18 -2.353 11.146 -3.147 1.00 0.00 C ATOM 256 C GLY A 18 -3.028 10.714 -4.429 1.00 0.00 C ATOM 257 O GLY A 18 -4.256 10.624 -4.487 1.00 0.00 O ATOM 0 H GLY A 18 -1.106 12.608 -3.969 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.217 10.279 -2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.001 11.843 -2.615 1.00 0.00 H new ATOM 261 N GLY A 19 -2.227 10.480 -5.466 1.00 0.00 N ATOM 262 CA GLY A 19 -2.765 10.062 -6.748 1.00 0.00 C ATOM 263 C GLY A 19 -3.453 8.715 -6.662 1.00 0.00 C ATOM 264 O GLY A 19 -4.664 8.637 -6.437 1.00 0.00 O ATOM 0 H GLY A 19 -1.212 10.573 -5.440 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.474 10.809 -7.105 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.959 10.012 -7.480 1.00 0.00 H new ATOM 268 N GLU A 20 -2.652 7.670 -6.630 1.00 0.00 N ATOM 269 CA GLU A 20 -3.146 6.351 -6.284 1.00 0.00 C ATOM 270 C GLU A 20 -2.739 6.079 -4.850 1.00 0.00 C ATOM 271 O GLU A 20 -1.957 6.846 -4.291 1.00 0.00 O ATOM 272 CB GLU A 20 -2.574 5.285 -7.218 1.00 0.00 C ATOM 273 CG GLU A 20 -3.617 4.650 -8.128 1.00 0.00 C ATOM 274 CD GLU A 20 -4.649 3.830 -7.374 1.00 0.00 C ATOM 275 OE1 GLU A 20 -4.364 3.389 -6.238 1.00 0.00 O ATOM 276 OE2 GLU A 20 -5.755 3.616 -7.916 1.00 0.00 O ATOM 0 H GLU A 20 -1.654 7.707 -6.840 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.230 6.315 -6.391 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.793 5.733 -7.832 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -2.102 4.505 -6.620 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.125 5.434 -8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.115 4.011 -8.855 1.00 0.00 H new ATOM 283 N LEU A 21 -3.275 5.042 -4.236 1.00 0.00 N ATOM 284 CA LEU A 21 -2.943 4.764 -2.851 1.00 0.00 C ATOM 285 C LEU A 21 -3.083 3.299 -2.487 1.00 0.00 C ATOM 286 O LEU A 21 -4.096 2.657 -2.769 1.00 0.00 O ATOM 287 CB LEU A 21 -3.783 5.633 -1.918 1.00 0.00 C ATOM 288 CG LEU A 21 -3.100 6.944 -1.556 1.00 0.00 C ATOM 289 CD1 LEU A 21 -4.094 8.023 -1.191 1.00 0.00 C ATOM 290 CD2 LEU A 21 -2.127 6.719 -0.423 1.00 0.00 C ATOM 0 H LEU A 21 -3.931 4.388 -4.664 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.889 5.013 -2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.741 5.847 -2.393 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.997 5.076 -1.006 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.560 7.291 -2.437 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.560 8.940 -0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.756 8.209 -2.036 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -4.683 7.700 -0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.641 7.661 -0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.663 6.340 0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.374 5.993 -0.729 1.00 0.00 H new ATOM 302 N LEU A 22 -2.074 2.813 -1.780 1.00 0.00 N ATOM 303 CA LEU A 22 -2.069 1.460 -1.256 1.00 0.00 C ATOM 304 C LEU A 22 -2.426 1.491 0.225 1.00 0.00 C ATOM 305 O LEU A 22 -1.681 2.044 1.035 1.00 0.00 O ATOM 306 CB LEU A 22 -0.688 0.825 -1.455 1.00 0.00 C ATOM 307 CG LEU A 22 -0.691 -0.570 -2.085 1.00 0.00 C ATOM 308 CD1 LEU A 22 -1.564 -0.600 -3.328 1.00 0.00 C ATOM 309 CD2 LEU A 22 0.728 -0.998 -2.420 1.00 0.00 C ATOM 0 H LEU A 22 -1.236 3.348 -1.554 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.806 0.861 -1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.090 1.487 -2.081 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.191 0.767 -0.487 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.107 -1.273 -1.363 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.550 -1.601 -3.758 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.587 -0.334 -3.061 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.182 0.114 -4.058 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.712 -1.992 -2.867 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.165 -0.290 -3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.326 -1.020 -1.509 1.00 0.00 H new ATOM 321 N CYS A 23 -3.617 1.026 0.551 1.00 0.00 N ATOM 322 CA CYS A 23 -4.122 1.106 1.913 1.00 0.00 C ATOM 323 C CYS A 23 -4.153 -0.271 2.569 1.00 0.00 C ATOM 324 O CYS A 23 -4.709 -1.217 2.006 1.00 0.00 O ATOM 325 CB CYS A 23 -5.526 1.711 1.902 1.00 0.00 C ATOM 326 SG CYS A 23 -5.706 3.147 0.813 1.00 0.00 S ATOM 0 H CYS A 23 -4.257 0.587 -0.110 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.453 1.741 2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -6.238 0.945 1.595 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.792 2.004 2.918 1.00 0.00 H new ATOM 0 HG CYS A 23 -6.929 3.585 0.871 1.00 0.00 H new ATOM 332 N CYS A 24 -3.578 -0.372 3.766 1.00 0.00 N ATOM 333 CA CYS A 24 -3.579 -1.623 4.509 1.00 0.00 C ATOM 334 C CYS A 24 -5.000 -1.970 4.932 1.00 0.00 C ATOM 335 O CYS A 24 -5.770 -1.103 5.356 1.00 0.00 O ATOM 336 CB CYS A 24 -2.662 -1.525 5.740 1.00 0.00 C ATOM 337 SG CYS A 24 -2.497 -3.058 6.731 1.00 0.00 S ATOM 0 H CYS A 24 -3.107 0.399 4.239 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.197 -2.414 3.864 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.670 -1.220 5.408 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.038 -0.734 6.388 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.098 -2.758 7.931 1.00 0.00 H new ATOM 342 N ASP A 25 -5.335 -3.242 4.834 1.00 0.00 N ATOM 343 CA ASP A 25 -6.641 -3.714 5.262 1.00 0.00 C ATOM 344 C ASP A 25 -6.670 -3.823 6.779 1.00 0.00 C ATOM 345 O ASP A 25 -7.733 -3.802 7.398 1.00 0.00 O ATOM 346 CB ASP A 25 -6.965 -5.067 4.625 1.00 0.00 C ATOM 347 CG ASP A 25 -8.391 -5.519 4.892 1.00 0.00 C ATOM 348 OD1 ASP A 25 -9.334 -4.852 4.418 1.00 0.00 O ATOM 349 OD2 ASP A 25 -8.576 -6.549 5.572 1.00 0.00 O ATOM 0 H ASP A 25 -4.723 -3.968 4.462 1.00 0.00 H new ATOM 0 HA ASP A 25 -7.397 -2.999 4.938 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.804 -5.004 3.549 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -6.273 -5.818 5.007 1.00 0.00 H new ATOM 354 N THR A 26 -5.485 -3.851 7.377 1.00 0.00 N ATOM 355 CA THR A 26 -5.360 -3.899 8.823 1.00 0.00 C ATOM 356 C THR A 26 -5.154 -2.503 9.411 1.00 0.00 C ATOM 357 O THR A 26 -5.792 -2.139 10.400 1.00 0.00 O ATOM 358 CB THR A 26 -4.193 -4.806 9.253 1.00 0.00 C ATOM 359 OG1 THR A 26 -3.553 -5.372 8.100 1.00 0.00 O ATOM 360 CG2 THR A 26 -4.688 -5.920 10.159 1.00 0.00 C ATOM 0 H THR A 26 -4.596 -3.841 6.878 1.00 0.00 H new ATOM 0 HA THR A 26 -6.293 -4.312 9.207 1.00 0.00 H new ATOM 0 HB THR A 26 -3.473 -4.198 9.802 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.951 -4.709 7.702 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.849 -6.550 10.452 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.146 -5.489 11.049 1.00 0.00 H new ATOM 0 HG23 THR A 26 -5.425 -6.521 9.627 1.00 0.00 H new ATOM 368 N CYS A 27 -4.255 -1.727 8.813 1.00 0.00 N ATOM 369 CA CYS A 27 -3.974 -0.381 9.291 1.00 0.00 C ATOM 370 C CYS A 27 -4.687 0.668 8.450 1.00 0.00 C ATOM 371 O CYS A 27 -4.692 0.586 7.227 1.00 0.00 O ATOM 372 CB CYS A 27 -2.470 -0.098 9.251 1.00 0.00 C ATOM 373 SG CYS A 27 -1.431 -1.429 9.923 1.00 0.00 S ATOM 0 H CYS A 27 -3.710 -2.008 7.998 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.337 -0.324 10.317 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.176 0.088 8.218 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.271 0.817 9.809 1.00 0.00 H new ATOM 0 HG CYS A 27 -0.482 -1.707 9.079 1.00 0.00 H new ATOM 378 N PRO A 28 -5.105 1.776 9.078 1.00 0.00 N ATOM 379 CA PRO A 28 -5.609 2.945 8.371 1.00 0.00 C ATOM 380 C PRO A 28 -4.460 3.774 7.798 1.00 0.00 C ATOM 381 O PRO A 28 -4.479 5.006 7.827 1.00 0.00 O ATOM 382 CB PRO A 28 -6.356 3.735 9.456 1.00 0.00 C ATOM 383 CG PRO A 28 -6.108 3.019 10.750 1.00 0.00 C ATOM 384 CD PRO A 28 -4.986 2.049 10.507 1.00 0.00 C ATOM 0 HA PRO A 28 -6.243 2.682 7.524 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.995 4.762 9.506 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.423 3.782 9.237 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.844 3.725 11.537 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.006 2.496 11.080 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -4.017 2.479 10.758 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -5.097 1.143 11.103 1.00 0.00 H new ATOM 392 N SER A 29 -3.454 3.079 7.284 1.00 0.00 N ATOM 393 CA SER A 29 -2.277 3.719 6.733 1.00 0.00 C ATOM 394 C SER A 29 -2.291 3.659 5.212 1.00 0.00 C ATOM 395 O SER A 29 -2.574 2.618 4.619 1.00 0.00 O ATOM 396 CB SER A 29 -1.022 3.048 7.285 1.00 0.00 C ATOM 397 OG SER A 29 -1.110 2.892 8.690 1.00 0.00 O ATOM 0 H SER A 29 -3.435 2.060 7.239 1.00 0.00 H new ATOM 0 HA SER A 29 -2.278 4.769 7.026 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.888 2.074 6.814 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.145 3.646 7.035 1.00 0.00 H new ATOM 0 HG SER A 29 -0.296 2.459 9.023 1.00 0.00 H new ATOM 403 N SER A 30 -2.046 4.801 4.593 1.00 0.00 N ATOM 404 CA SER A 30 -2.078 4.911 3.147 1.00 0.00 C ATOM 405 C SER A 30 -0.671 5.124 2.596 1.00 0.00 C ATOM 406 O SER A 30 -0.004 6.105 2.932 1.00 0.00 O ATOM 407 CB SER A 30 -2.999 6.063 2.749 1.00 0.00 C ATOM 408 OG SER A 30 -3.828 6.447 3.838 1.00 0.00 O ATOM 0 H SER A 30 -1.821 5.671 5.075 1.00 0.00 H new ATOM 0 HA SER A 30 -2.464 3.985 2.722 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.403 6.915 2.422 1.00 0.00 H new ATOM 0 HB3 SER A 30 -3.618 5.764 1.903 1.00 0.00 H new ATOM 0 HG SER A 30 -3.270 6.779 4.572 1.00 0.00 H new ATOM 414 N TYR A 31 -0.198 4.164 1.810 1.00 0.00 N ATOM 415 CA TYR A 31 1.152 4.211 1.264 1.00 0.00 C ATOM 416 C TYR A 31 1.136 4.085 -0.261 1.00 0.00 C ATOM 417 O TYR A 31 0.124 4.361 -0.908 1.00 0.00 O ATOM 418 CB TYR A 31 2.003 3.079 1.840 1.00 0.00 C ATOM 419 CG TYR A 31 2.036 3.000 3.351 1.00 0.00 C ATOM 420 CD1 TYR A 31 2.470 4.073 4.116 1.00 0.00 C ATOM 421 CD2 TYR A 31 1.658 1.837 4.009 1.00 0.00 C ATOM 422 CE1 TYR A 31 2.523 3.991 5.492 1.00 0.00 C ATOM 423 CE2 TYR A 31 1.713 1.744 5.383 1.00 0.00 C ATOM 424 CZ TYR A 31 2.144 2.821 6.120 1.00 0.00 C ATOM 425 OH TYR A 31 2.201 2.724 7.489 1.00 0.00 O ATOM 0 H TYR A 31 -0.733 3.340 1.536 1.00 0.00 H new ATOM 0 HA TYR A 31 1.581 5.174 1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.630 2.132 1.451 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.024 3.193 1.476 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.771 4.987 3.626 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.315 0.990 3.434 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.859 4.836 6.074 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.419 0.830 5.878 1.00 0.00 H new ATOM 0 HH TYR A 31 1.898 1.834 7.767 1.00 0.00 H new ATOM 435 N HIS A 32 2.240 3.587 -0.811 1.00 0.00 N ATOM 436 CA HIS A 32 2.361 3.313 -2.241 1.00 0.00 C ATOM 437 C HIS A 32 3.138 2.020 -2.442 1.00 0.00 C ATOM 438 O HIS A 32 3.552 1.392 -1.473 1.00 0.00 O ATOM 439 CB HIS A 32 3.086 4.456 -2.962 1.00 0.00 C ATOM 440 CG HIS A 32 2.178 5.517 -3.489 1.00 0.00 C ATOM 441 ND1 HIS A 32 2.283 6.823 -3.090 1.00 0.00 N ATOM 442 CD2 HIS A 32 1.169 5.414 -4.381 1.00 0.00 C ATOM 443 CE1 HIS A 32 1.340 7.486 -3.741 1.00 0.00 C ATOM 444 NE2 HIS A 32 0.639 6.669 -4.538 1.00 0.00 N ATOM 0 H HIS A 32 3.079 3.361 -0.276 1.00 0.00 H new ATOM 0 HA HIS A 32 1.359 3.220 -2.660 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.798 4.911 -2.274 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.662 4.042 -3.789 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.841 4.513 -4.877 1.00 0.00 H new ATOM 0 HE1 HIS A 32 1.160 8.546 -3.642 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.139 6.930 -5.144 1.00 0.00 H new ATOM 452 N ILE A 33 3.412 1.667 -3.690 1.00 0.00 N ATOM 453 CA ILE A 33 4.188 0.465 -3.984 1.00 0.00 C ATOM 454 C ILE A 33 5.675 0.714 -3.766 1.00 0.00 C ATOM 455 O ILE A 33 6.468 -0.222 -3.690 1.00 0.00 O ATOM 456 CB ILE A 33 3.974 -0.030 -5.432 1.00 0.00 C ATOM 457 CG1 ILE A 33 3.913 1.153 -6.409 1.00 0.00 C ATOM 458 CG2 ILE A 33 2.709 -0.866 -5.521 1.00 0.00 C ATOM 459 CD1 ILE A 33 4.419 0.828 -7.801 1.00 0.00 C ATOM 0 H ILE A 33 3.112 2.190 -4.512 1.00 0.00 H new ATOM 0 HA ILE A 33 3.834 -0.305 -3.299 1.00 0.00 H new ATOM 0 HB ILE A 33 4.822 -0.655 -5.712 1.00 0.00 H new ATOM 0 HG12 ILE A 33 2.882 1.500 -6.480 1.00 0.00 H new ATOM 0 HG13 ILE A 33 4.500 1.977 -6.003 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.570 -1.208 -6.547 1.00 0.00 H new ATOM 0 HG22 ILE A 33 2.795 -1.728 -4.859 1.00 0.00 H new ATOM 0 HG23 ILE A 33 1.852 -0.263 -5.221 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.344 1.714 -8.432 1.00 0.00 H new ATOM 0 HD12 ILE A 33 5.460 0.510 -7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 33 3.818 0.026 -8.229 1.00 0.00 H new ATOM 470 N HIS A 34 6.044 1.982 -3.666 1.00 0.00 N ATOM 471 CA HIS A 34 7.437 2.363 -3.475 1.00 0.00 C ATOM 472 C HIS A 34 7.592 3.307 -2.286 1.00 0.00 C ATOM 473 O HIS A 34 8.588 4.018 -2.176 1.00 0.00 O ATOM 474 CB HIS A 34 8.013 3.019 -4.743 1.00 0.00 C ATOM 475 CG HIS A 34 7.042 3.856 -5.532 1.00 0.00 C ATOM 476 ND1 HIS A 34 7.073 3.869 -6.904 1.00 0.00 N ATOM 477 CD2 HIS A 34 6.057 4.687 -5.105 1.00 0.00 C ATOM 478 CE1 HIS A 34 6.115 4.697 -7.280 1.00 0.00 C ATOM 479 NE2 HIS A 34 5.472 5.216 -6.227 1.00 0.00 N ATOM 0 H HIS A 34 5.396 2.768 -3.714 1.00 0.00 H new ATOM 0 HA HIS A 34 7.997 1.450 -3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 34 8.858 3.645 -4.456 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.403 2.235 -5.392 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.786 4.892 -4.080 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.880 4.927 -8.309 1.00 0.00 H new ATOM 0 HE2 HIS A 34 4.696 5.878 -6.254 1.00 0.00 H new ATOM 487 N CYS A 35 6.612 3.309 -1.394 1.00 0.00 N ATOM 488 CA CYS A 35 6.658 4.180 -0.230 1.00 0.00 C ATOM 489 C CYS A 35 6.644 3.368 1.066 1.00 0.00 C ATOM 490 O CYS A 35 6.152 3.819 2.101 1.00 0.00 O ATOM 491 CB CYS A 35 5.504 5.187 -0.283 1.00 0.00 C ATOM 492 SG CYS A 35 5.547 6.258 -1.766 1.00 0.00 S ATOM 0 H CYS A 35 5.781 2.721 -1.453 1.00 0.00 H new ATOM 0 HA CYS A 35 7.594 4.738 -0.245 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.558 4.646 -0.261 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.535 5.812 0.609 1.00 0.00 H new ATOM 0 HG CYS A 35 4.935 7.376 -1.511 1.00 0.00 H new ATOM 497 N LEU A 36 7.265 2.200 1.013 1.00 0.00 N ATOM 498 CA LEU A 36 7.411 1.352 2.194 1.00 0.00 C ATOM 499 C LEU A 36 8.686 0.526 2.101 1.00 0.00 C ATOM 500 O LEU A 36 9.625 0.700 2.878 1.00 0.00 O ATOM 501 CB LEU A 36 6.208 0.413 2.342 1.00 0.00 C ATOM 502 CG LEU A 36 5.383 0.194 1.071 1.00 0.00 C ATOM 503 CD1 LEU A 36 5.585 -1.211 0.516 1.00 0.00 C ATOM 504 CD2 LEU A 36 3.919 0.436 1.359 1.00 0.00 C ATOM 0 H LEU A 36 7.678 1.814 0.164 1.00 0.00 H new ATOM 0 HA LEU A 36 7.464 2.002 3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 36 6.566 -0.555 2.693 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.552 0.811 3.116 1.00 0.00 H new ATOM 0 HG LEU A 36 5.724 0.904 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 36 4.986 -1.335 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.638 -1.359 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.276 -1.944 1.261 1.00 0.00 H new ATOM 0 HD21 LEU A 36 3.338 0.278 0.450 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.581 -0.256 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 36 3.781 1.460 1.705 1.00 0.00 H new ATOM 516 N ASN A 37 8.689 -0.385 1.149 1.00 0.00 N ATOM 517 CA ASN A 37 9.792 -1.296 0.920 1.00 0.00 C ATOM 518 C ASN A 37 10.241 -1.130 -0.530 1.00 0.00 C ATOM 519 O ASN A 37 9.682 -0.276 -1.226 1.00 0.00 O ATOM 520 CB ASN A 37 9.296 -2.721 1.190 1.00 0.00 C ATOM 521 CG ASN A 37 10.054 -3.411 2.306 1.00 0.00 C ATOM 522 OD1 ASN A 37 11.001 -2.859 2.864 1.00 0.00 O ATOM 523 ND2 ASN A 37 9.642 -4.622 2.642 1.00 0.00 N ATOM 0 H ASN A 37 7.912 -0.515 0.502 1.00 0.00 H new ATOM 0 HA ASN A 37 10.637 -1.091 1.577 1.00 0.00 H new ATOM 0 HB2 ASN A 37 8.236 -2.689 1.444 1.00 0.00 H new ATOM 0 HB3 ASN A 37 9.387 -3.310 0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 37 10.114 -5.132 3.388 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.852 -5.045 2.155 1.00 0.00 H new ATOM 530 N PRO A 38 11.243 -1.904 -1.021 1.00 0.00 N ATOM 531 CA PRO A 38 11.673 -1.839 -2.422 1.00 0.00 C ATOM 532 C PRO A 38 10.477 -1.828 -3.372 1.00 0.00 C ATOM 533 O PRO A 38 9.538 -2.608 -3.198 1.00 0.00 O ATOM 534 CB PRO A 38 12.507 -3.118 -2.617 1.00 0.00 C ATOM 535 CG PRO A 38 12.368 -3.894 -1.346 1.00 0.00 C ATOM 536 CD PRO A 38 12.034 -2.893 -0.283 1.00 0.00 C ATOM 0 HA PRO A 38 12.233 -0.929 -2.638 1.00 0.00 H new ATOM 0 HB2 PRO A 38 12.145 -3.694 -3.468 1.00 0.00 H new ATOM 0 HB3 PRO A 38 13.551 -2.877 -2.816 1.00 0.00 H new ATOM 0 HG2 PRO A 38 11.584 -4.647 -1.433 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.292 -4.421 -1.108 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.466 -3.341 0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.929 -2.452 0.156 1.00 0.00 H new ATOM 544 N PRO A 39 10.432 -0.834 -4.277 1.00 0.00 N ATOM 545 CA PRO A 39 9.282 -0.584 -5.148 1.00 0.00 C ATOM 546 C PRO A 39 8.702 -1.845 -5.779 1.00 0.00 C ATOM 547 O PRO A 39 9.304 -2.434 -6.679 1.00 0.00 O ATOM 548 CB PRO A 39 9.870 0.322 -6.226 1.00 0.00 C ATOM 549 CG PRO A 39 10.921 1.103 -5.521 1.00 0.00 C ATOM 550 CD PRO A 39 11.462 0.210 -4.435 1.00 0.00 C ATOM 0 HA PRO A 39 8.447 -0.157 -4.593 1.00 0.00 H new ATOM 0 HB2 PRO A 39 10.290 -0.259 -7.047 1.00 0.00 H new ATOM 0 HB3 PRO A 39 9.110 0.975 -6.654 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.712 1.399 -6.210 1.00 0.00 H new ATOM 0 HG3 PRO A 39 10.507 2.019 -5.100 1.00 0.00 H new ATOM 0 HD2 PRO A 39 12.424 -0.219 -4.715 1.00 0.00 H new ATOM 0 HD3 PRO A 39 11.616 0.761 -3.507 1.00 0.00 H new ATOM 558 N LEU A 40 7.503 -2.211 -5.348 1.00 0.00 N ATOM 559 CA LEU A 40 6.792 -3.334 -5.940 1.00 0.00 C ATOM 560 C LEU A 40 6.313 -2.944 -7.330 1.00 0.00 C ATOM 561 O LEU A 40 5.697 -1.897 -7.500 1.00 0.00 O ATOM 562 CB LEU A 40 5.600 -3.742 -5.071 1.00 0.00 C ATOM 563 CG LEU A 40 5.898 -3.879 -3.576 1.00 0.00 C ATOM 564 CD1 LEU A 40 4.616 -3.769 -2.764 1.00 0.00 C ATOM 565 CD2 LEU A 40 6.595 -5.199 -3.287 1.00 0.00 C ATOM 0 H LEU A 40 7.003 -1.746 -4.590 1.00 0.00 H new ATOM 0 HA LEU A 40 7.469 -4.186 -6.008 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.807 -3.005 -5.201 1.00 0.00 H new ATOM 0 HB3 LEU A 40 5.214 -4.693 -5.436 1.00 0.00 H new ATOM 0 HG LEU A 40 6.564 -3.067 -3.285 1.00 0.00 H new ATOM 0 HD11 LEU A 40 4.847 -3.869 -1.704 1.00 0.00 H new ATOM 0 HD12 LEU A 40 4.153 -2.799 -2.945 1.00 0.00 H new ATOM 0 HD13 LEU A 40 3.928 -4.560 -3.061 1.00 0.00 H new ATOM 0 HD21 LEU A 40 6.798 -5.277 -2.219 1.00 0.00 H new ATOM 0 HD22 LEU A 40 5.953 -6.024 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 40 7.534 -5.243 -3.839 1.00 0.00 H new ATOM 577 N PRO A 41 6.718 -3.694 -8.362 1.00 0.00 N ATOM 578 CA PRO A 41 6.434 -3.325 -9.752 1.00 0.00 C ATOM 579 C PRO A 41 4.946 -3.368 -10.080 1.00 0.00 C ATOM 580 O PRO A 41 4.455 -2.574 -10.885 1.00 0.00 O ATOM 581 CB PRO A 41 7.193 -4.373 -10.573 1.00 0.00 C ATOM 582 CG PRO A 41 8.216 -4.929 -9.642 1.00 0.00 C ATOM 583 CD PRO A 41 7.605 -4.866 -8.272 1.00 0.00 C ATOM 0 HA PRO A 41 6.739 -2.300 -9.962 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.522 -5.153 -10.933 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.660 -3.924 -11.450 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.470 -5.955 -9.909 1.00 0.00 H new ATOM 0 HG3 PRO A 41 9.139 -4.350 -9.685 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.052 -5.774 -8.034 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.362 -4.742 -7.497 1.00 0.00 H new ATOM 591 N GLU A 42 4.229 -4.256 -9.413 1.00 0.00 N ATOM 592 CA GLU A 42 2.791 -4.366 -9.595 1.00 0.00 C ATOM 593 C GLU A 42 2.071 -3.886 -8.346 1.00 0.00 C ATOM 594 O GLU A 42 2.563 -4.069 -7.230 1.00 0.00 O ATOM 595 CB GLU A 42 2.403 -5.812 -9.902 1.00 0.00 C ATOM 596 CG GLU A 42 2.173 -6.081 -11.379 1.00 0.00 C ATOM 597 CD GLU A 42 0.810 -6.678 -11.656 1.00 0.00 C ATOM 598 OE1 GLU A 42 0.340 -7.503 -10.846 1.00 0.00 O ATOM 599 OE2 GLU A 42 0.203 -6.334 -12.692 1.00 0.00 O ATOM 0 H GLU A 42 4.620 -4.913 -8.738 1.00 0.00 H new ATOM 0 HA GLU A 42 2.496 -3.740 -10.437 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.189 -6.475 -9.539 1.00 0.00 H new ATOM 0 HB3 GLU A 42 1.496 -6.061 -9.351 1.00 0.00 H new ATOM 0 HG2 GLU A 42 2.277 -5.149 -11.935 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.944 -6.759 -11.746 1.00 0.00 H new ATOM 606 N ILE A 43 0.916 -3.267 -8.528 1.00 0.00 N ATOM 607 CA ILE A 43 0.152 -2.760 -7.403 1.00 0.00 C ATOM 608 C ILE A 43 -0.944 -3.748 -7.004 1.00 0.00 C ATOM 609 O ILE A 43 -1.712 -4.221 -7.842 1.00 0.00 O ATOM 610 CB ILE A 43 -0.452 -1.357 -7.693 1.00 0.00 C ATOM 611 CG1 ILE A 43 -1.695 -1.444 -8.585 1.00 0.00 C ATOM 612 CG2 ILE A 43 0.591 -0.455 -8.340 1.00 0.00 C ATOM 613 CD1 ILE A 43 -2.921 -0.796 -7.976 1.00 0.00 C ATOM 0 H ILE A 43 0.489 -3.105 -9.440 1.00 0.00 H new ATOM 0 HA ILE A 43 0.843 -2.649 -6.567 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.757 -0.930 -6.738 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -1.480 -0.969 -9.542 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.912 -2.492 -8.791 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.154 0.524 -8.537 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.442 -0.343 -7.669 1.00 0.00 H new ATOM 0 HG23 ILE A 43 0.924 -0.899 -9.278 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.763 -0.895 -8.661 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -3.161 -1.287 -7.033 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -2.722 0.260 -7.795 1.00 0.00 H new ATOM 624 N PRO A 44 -0.942 -4.176 -5.737 1.00 0.00 N ATOM 625 CA PRO A 44 -1.899 -5.160 -5.235 1.00 0.00 C ATOM 626 C PRO A 44 -3.280 -4.542 -5.039 1.00 0.00 C ATOM 627 O PRO A 44 -3.550 -3.898 -4.020 1.00 0.00 O ATOM 628 CB PRO A 44 -1.305 -5.605 -3.891 1.00 0.00 C ATOM 629 CG PRO A 44 0.083 -5.054 -3.865 1.00 0.00 C ATOM 630 CD PRO A 44 0.049 -3.821 -4.716 1.00 0.00 C ATOM 0 HA PRO A 44 -2.042 -5.988 -5.929 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.894 -5.224 -3.057 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -1.297 -6.692 -3.806 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.391 -4.818 -2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 44 0.799 -5.778 -4.254 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.251 -2.941 -4.146 1.00 0.00 H new ATOM 0 HD3 PRO A 44 1.023 -3.601 -5.153 1.00 0.00 H new ATOM 638 N ASN A 45 -4.110 -4.643 -6.065 1.00 0.00 N ATOM 639 CA ASN A 45 -5.430 -4.034 -6.048 1.00 0.00 C ATOM 640 C ASN A 45 -6.418 -4.900 -5.278 1.00 0.00 C ATOM 641 O ASN A 45 -6.666 -6.050 -5.639 1.00 0.00 O ATOM 642 CB ASN A 45 -5.928 -3.812 -7.477 1.00 0.00 C ATOM 643 CG ASN A 45 -7.163 -2.934 -7.526 1.00 0.00 C ATOM 644 OD1 ASN A 45 -7.216 -1.882 -6.892 1.00 0.00 O ATOM 645 ND2 ASN A 45 -8.158 -3.353 -8.291 1.00 0.00 N ATOM 0 H ASN A 45 -3.890 -5.145 -6.926 1.00 0.00 H new ATOM 0 HA ASN A 45 -5.354 -3.070 -5.544 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -5.135 -3.354 -8.069 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -6.151 -4.775 -7.935 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.009 -2.797 -8.371 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.074 -4.232 -8.801 1.00 0.00 H new ATOM 652 N GLY A 46 -6.930 -4.361 -4.186 1.00 0.00 N ATOM 653 CA GLY A 46 -7.852 -5.101 -3.354 1.00 0.00 C ATOM 654 C GLY A 46 -7.527 -4.953 -1.883 1.00 0.00 C ATOM 655 O GLY A 46 -7.664 -3.871 -1.315 1.00 0.00 O ATOM 0 H GLY A 46 -6.722 -3.418 -3.859 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.868 -4.752 -3.538 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.823 -6.156 -3.628 1.00 0.00 H new ATOM 659 N GLU A 47 -7.051 -6.027 -1.278 1.00 0.00 N ATOM 660 CA GLU A 47 -6.665 -6.003 0.121 1.00 0.00 C ATOM 661 C GLU A 47 -5.165 -6.197 0.262 1.00 0.00 C ATOM 662 O GLU A 47 -4.694 -7.310 0.503 1.00 0.00 O ATOM 663 CB GLU A 47 -7.394 -7.096 0.901 1.00 0.00 C ATOM 664 CG GLU A 47 -8.882 -6.852 1.056 1.00 0.00 C ATOM 665 CD GLU A 47 -9.716 -7.946 0.428 1.00 0.00 C ATOM 666 OE1 GLU A 47 -9.195 -9.065 0.230 1.00 0.00 O ATOM 667 OE2 GLU A 47 -10.901 -7.691 0.133 1.00 0.00 O ATOM 0 H GLU A 47 -6.922 -6.929 -1.736 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.941 -5.031 0.529 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.243 -8.051 0.397 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.945 -7.183 1.890 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.126 -6.776 2.116 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.140 -5.896 0.600 1.00 0.00 H new ATOM 674 N TRP A 48 -4.420 -5.113 0.173 1.00 0.00 N ATOM 675 CA TRP A 48 -2.993 -5.175 0.388 1.00 0.00 C ATOM 676 C TRP A 48 -2.702 -4.819 1.843 1.00 0.00 C ATOM 677 O TRP A 48 -3.441 -4.052 2.461 1.00 0.00 O ATOM 678 CB TRP A 48 -2.265 -4.235 -0.590 1.00 0.00 C ATOM 679 CG TRP A 48 -0.879 -3.862 -0.159 1.00 0.00 C ATOM 680 CD1 TRP A 48 0.288 -4.483 -0.496 1.00 0.00 C ATOM 681 CD2 TRP A 48 -0.526 -2.778 0.696 1.00 0.00 C ATOM 682 NE1 TRP A 48 1.348 -3.850 0.108 1.00 0.00 N ATOM 683 CE2 TRP A 48 0.869 -2.803 0.852 1.00 0.00 C ATOM 684 CE3 TRP A 48 -1.264 -1.794 1.352 1.00 0.00 C ATOM 685 CZ2 TRP A 48 1.541 -1.876 1.641 1.00 0.00 C ATOM 686 CZ3 TRP A 48 -0.600 -0.877 2.131 1.00 0.00 C ATOM 687 CH2 TRP A 48 0.788 -0.921 2.274 1.00 0.00 C ATOM 0 H TRP A 48 -4.779 -4.184 -0.046 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.624 -6.183 0.196 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -2.214 -4.714 -1.568 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.854 -3.326 -0.711 1.00 0.00 H new ATOM 0 HD1 TRP A 48 0.367 -5.345 -1.142 1.00 0.00 H new ATOM 0 HE1 TRP A 48 2.329 -4.115 0.018 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -2.338 -1.753 1.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 2.615 -1.907 1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -1.162 -0.109 2.642 1.00 0.00 H new ATOM 0 HH2 TRP A 48 1.279 -0.187 2.896 1.00 0.00 H new ATOM 698 N LEU A 49 -1.666 -5.426 2.399 1.00 0.00 N ATOM 699 CA LEU A 49 -1.288 -5.189 3.781 1.00 0.00 C ATOM 700 C LEU A 49 0.165 -4.746 3.847 1.00 0.00 C ATOM 701 O LEU A 49 0.936 -5.034 2.929 1.00 0.00 O ATOM 702 CB LEU A 49 -1.491 -6.460 4.609 1.00 0.00 C ATOM 703 CG LEU A 49 -2.790 -7.217 4.326 1.00 0.00 C ATOM 704 CD1 LEU A 49 -2.671 -8.671 4.743 1.00 0.00 C ATOM 705 CD2 LEU A 49 -3.947 -6.556 5.047 1.00 0.00 C ATOM 0 H LEU A 49 -1.068 -6.092 1.909 1.00 0.00 H new ATOM 0 HA LEU A 49 -1.919 -4.401 4.193 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.651 -7.131 4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -1.466 -6.195 5.666 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.978 -7.186 3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -3.607 -9.188 4.532 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -1.862 -9.144 4.187 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -2.459 -8.727 5.811 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -4.866 -7.103 4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.757 -6.561 6.120 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.051 -5.527 4.702 1.00 0.00 H new ATOM 717 N CYS A 50 0.526 -4.046 4.927 1.00 0.00 N ATOM 718 CA CYS A 50 1.892 -3.560 5.131 1.00 0.00 C ATOM 719 C CYS A 50 2.919 -4.662 4.867 1.00 0.00 C ATOM 720 O CYS A 50 2.602 -5.851 4.951 1.00 0.00 O ATOM 721 CB CYS A 50 2.069 -3.055 6.570 1.00 0.00 C ATOM 722 SG CYS A 50 0.932 -1.720 7.068 1.00 0.00 S ATOM 0 H CYS A 50 -0.117 -3.802 5.680 1.00 0.00 H new ATOM 0 HA CYS A 50 2.057 -2.745 4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.938 -3.895 7.252 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.093 -2.703 6.691 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.296 -2.135 6.967 1.00 0.00 H new ATOM 727 N PRO A 51 4.194 -4.289 4.657 1.00 0.00 N ATOM 728 CA PRO A 51 5.285 -5.255 4.469 1.00 0.00 C ATOM 729 C PRO A 51 5.481 -6.156 5.691 1.00 0.00 C ATOM 730 O PRO A 51 6.311 -7.066 5.680 1.00 0.00 O ATOM 731 CB PRO A 51 6.523 -4.377 4.259 1.00 0.00 C ATOM 732 CG PRO A 51 5.996 -3.030 3.899 1.00 0.00 C ATOM 733 CD PRO A 51 4.682 -2.901 4.609 1.00 0.00 C ATOM 0 HA PRO A 51 5.081 -5.931 3.638 1.00 0.00 H new ATOM 0 HB2 PRO A 51 7.131 -4.332 5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 51 7.157 -4.775 3.467 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.686 -2.245 4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.868 -2.936 2.821 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.802 -2.481 5.607 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.994 -2.250 4.070 1.00 0.00 H new ATOM 741 N ARG A 52 4.686 -5.915 6.728 1.00 0.00 N ATOM 742 CA ARG A 52 4.726 -6.729 7.931 1.00 0.00 C ATOM 743 C ARG A 52 3.330 -7.244 8.297 1.00 0.00 C ATOM 744 O ARG A 52 3.197 -8.266 8.971 1.00 0.00 O ATOM 745 CB ARG A 52 5.338 -5.941 9.093 1.00 0.00 C ATOM 746 CG ARG A 52 4.508 -4.752 9.557 1.00 0.00 C ATOM 747 CD ARG A 52 4.888 -3.462 8.836 1.00 0.00 C ATOM 748 NE ARG A 52 6.334 -3.324 8.636 1.00 0.00 N ATOM 749 CZ ARG A 52 6.901 -2.320 7.955 1.00 0.00 C ATOM 750 NH1 ARG A 52 6.151 -1.337 7.460 1.00 0.00 N ATOM 751 NH2 ARG A 52 8.219 -2.291 7.784 1.00 0.00 N ATOM 0 H ARG A 52 4.004 -5.157 6.756 1.00 0.00 H new ATOM 0 HA ARG A 52 5.358 -7.595 7.732 1.00 0.00 H new ATOM 0 HB2 ARG A 52 5.485 -6.616 9.936 1.00 0.00 H new ATOM 0 HB3 ARG A 52 6.324 -5.585 8.794 1.00 0.00 H new ATOM 0 HG2 ARG A 52 3.452 -4.962 9.389 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.639 -4.617 10.631 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.388 -3.432 7.868 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.523 -2.610 9.410 1.00 0.00 H new ATOM 0 HE ARG A 52 6.944 -4.035 9.039 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.141 -1.347 7.599 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.587 -0.574 6.942 1.00 0.00 H new ATOM 0 HH21 ARG A 52 8.800 -3.034 8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 52 8.649 -1.526 7.265 1.00 0.00 H new ATOM 765 N CYS A 53 2.295 -6.610 7.744 1.00 0.00 N ATOM 766 CA CYS A 53 0.928 -7.082 7.923 1.00 0.00 C ATOM 767 C CYS A 53 0.620 -8.179 6.913 1.00 0.00 C ATOM 768 O CYS A 53 -0.444 -8.796 6.954 1.00 0.00 O ATOM 769 CB CYS A 53 -0.059 -5.929 7.741 1.00 0.00 C ATOM 770 SG CYS A 53 -0.004 -4.678 9.060 1.00 0.00 S ATOM 0 H CYS A 53 2.380 -5.771 7.170 1.00 0.00 H new ATOM 0 HA CYS A 53 0.828 -7.481 8.932 1.00 0.00 H new ATOM 0 HB2 CYS A 53 0.142 -5.442 6.787 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -1.068 -6.336 7.685 1.00 0.00 H new ATOM 0 HG CYS A 53 0.300 -3.522 8.549 1.00 0.00 H new