USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 351 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 Single : A 10 THR OG1 : rot 180:sc= -0.3 USER MOD Single : A 13 GLN : amide:sc= -2.97! C(o=-3!,f=-2.9!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -1.28 F(o=-1.8,f=-1.3) USER MOD Single : A 22 ASN : amide:sc= 0.363 K(o=0.36,f=-0.67) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -72:sc= 0.168 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.066 USER MOD Single : A 34 CYS SG : rot -25:sc= 1.23 USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.301 USER MOD Single : A 46 GLN : amide:sc= -0.0482 K(o=-0.048,f=-1.3!) USER MOD Single : A 47 THR OG1 : rot -90:sc= -0.411 USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0.571 K(o=0.57,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 104 N PRO A 9 10.180 -2.034 0.229 1.00 0.00 N ATOM 105 CA PRO A 9 9.353 -2.529 1.332 1.00 0.00 C ATOM 106 C PRO A 9 9.709 -3.964 1.709 1.00 0.00 C ATOM 107 O PRO A 9 9.409 -4.907 0.975 1.00 0.00 O ATOM 108 CB PRO A 9 7.919 -2.452 0.786 1.00 0.00 C ATOM 109 CG PRO A 9 8.003 -1.575 -0.418 1.00 0.00 C ATOM 110 CD PRO A 9 9.383 -1.774 -0.974 1.00 0.00 C ATOM 0 HA PRO A 9 9.496 -1.946 2.242 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.543 -3.442 0.526 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.237 -2.037 1.528 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.243 -1.844 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.835 -0.531 -0.154 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.421 -2.609 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.735 -0.893 -1.510 1.00 0.00 H new ATOM 118 N THR A 10 10.365 -4.111 2.849 1.00 0.00 N ATOM 119 CA THR A 10 10.805 -5.406 3.339 1.00 0.00 C ATOM 120 C THR A 10 9.628 -6.210 3.894 1.00 0.00 C ATOM 121 O THR A 10 8.524 -5.682 4.028 1.00 0.00 O ATOM 122 CB THR A 10 11.867 -5.204 4.430 1.00 0.00 C ATOM 123 OG1 THR A 10 11.583 -3.995 5.144 1.00 0.00 O ATOM 124 CG2 THR A 10 13.256 -5.106 3.819 1.00 0.00 C ATOM 0 H THR A 10 10.608 -3.333 3.462 1.00 0.00 H new ATOM 0 HA THR A 10 11.235 -5.967 2.509 1.00 0.00 H new ATOM 0 HB THR A 10 11.841 -6.059 5.105 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.257 -3.862 5.843 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.992 -4.963 4.610 1.00 0.00 H new ATOM 0 HG22 THR A 10 13.480 -6.024 3.276 1.00 0.00 H new ATOM 0 HG23 THR A 10 13.293 -4.260 3.132 1.00 0.00 H new ATOM 132 N GLU A 11 9.863 -7.475 4.225 1.00 0.00 N ATOM 133 CA GLU A 11 8.793 -8.352 4.693 1.00 0.00 C ATOM 134 C GLU A 11 8.164 -7.825 5.982 1.00 0.00 C ATOM 135 O GLU A 11 6.943 -7.696 6.081 1.00 0.00 O ATOM 136 CB GLU A 11 9.320 -9.768 4.915 1.00 0.00 C ATOM 137 CG GLU A 11 8.606 -10.815 4.075 1.00 0.00 C ATOM 138 CD GLU A 11 8.681 -10.519 2.592 1.00 0.00 C ATOM 139 OE1 GLU A 11 9.785 -10.620 2.020 1.00 0.00 O ATOM 140 OE2 GLU A 11 7.638 -10.181 1.993 1.00 0.00 O ATOM 0 H GLU A 11 10.781 -7.916 4.179 1.00 0.00 H new ATOM 0 HA GLU A 11 8.024 -8.373 3.921 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.385 -9.792 4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 11 9.216 -10.026 5.969 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.045 -11.793 4.269 1.00 0.00 H new ATOM 0 HG3 GLU A 11 7.561 -10.869 4.379 1.00 0.00 H new ATOM 147 N ASP A 12 9.007 -7.497 6.954 1.00 0.00 N ATOM 148 CA ASP A 12 8.538 -6.961 8.229 1.00 0.00 C ATOM 149 C ASP A 12 7.904 -5.588 8.033 1.00 0.00 C ATOM 150 O ASP A 12 7.029 -5.176 8.798 1.00 0.00 O ATOM 151 CB ASP A 12 9.689 -6.886 9.248 1.00 0.00 C ATOM 152 CG ASP A 12 10.595 -5.684 9.053 1.00 0.00 C ATOM 153 OD1 ASP A 12 11.386 -5.680 8.085 1.00 0.00 O ATOM 154 OD2 ASP A 12 10.529 -4.744 9.876 1.00 0.00 O ATOM 0 H ASP A 12 10.020 -7.592 6.885 1.00 0.00 H new ATOM 0 HA ASP A 12 7.779 -7.637 8.623 1.00 0.00 H new ATOM 0 HB2 ASP A 12 9.271 -6.856 10.254 1.00 0.00 H new ATOM 0 HB3 ASP A 12 10.286 -7.796 9.177 1.00 0.00 H new ATOM 159 N GLN A 13 8.338 -4.892 6.995 1.00 0.00 N ATOM 160 CA GLN A 13 7.792 -3.602 6.659 1.00 0.00 C ATOM 161 C GLN A 13 6.390 -3.751 6.071 1.00 0.00 C ATOM 162 O GLN A 13 5.487 -2.966 6.376 1.00 0.00 O ATOM 163 CB GLN A 13 8.717 -2.914 5.664 1.00 0.00 C ATOM 164 CG GLN A 13 8.281 -1.518 5.323 1.00 0.00 C ATOM 165 CD GLN A 13 8.605 -0.535 6.426 1.00 0.00 C ATOM 166 OE1 GLN A 13 9.769 -0.222 6.673 1.00 0.00 O ATOM 167 NE2 GLN A 13 7.581 -0.050 7.101 1.00 0.00 N ATOM 0 H GLN A 13 9.077 -5.210 6.368 1.00 0.00 H new ATOM 0 HA GLN A 13 7.715 -2.995 7.561 1.00 0.00 H new ATOM 0 HB2 GLN A 13 9.726 -2.883 6.076 1.00 0.00 H new ATOM 0 HB3 GLN A 13 8.764 -3.507 4.751 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.769 -1.201 4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 13 7.207 -1.510 5.135 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.631 -0.337 6.863 1.00 0.00 H new ATOM 0 HE22 GLN A 13 7.739 0.612 7.861 1.00 0.00 H new ATOM 176 N VAL A 14 6.214 -4.772 5.237 1.00 0.00 N ATOM 177 CA VAL A 14 4.924 -5.056 4.621 1.00 0.00 C ATOM 178 C VAL A 14 3.919 -5.471 5.686 1.00 0.00 C ATOM 179 O VAL A 14 2.729 -5.183 5.573 1.00 0.00 O ATOM 180 CB VAL A 14 5.037 -6.161 3.543 1.00 0.00 C ATOM 181 CG1 VAL A 14 3.665 -6.606 3.057 1.00 0.00 C ATOM 182 CG2 VAL A 14 5.875 -5.673 2.371 1.00 0.00 C ATOM 0 H VAL A 14 6.955 -5.420 4.972 1.00 0.00 H new ATOM 0 HA VAL A 14 4.581 -4.145 4.131 1.00 0.00 H new ATOM 0 HB VAL A 14 5.528 -7.021 3.999 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.781 -7.382 2.301 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.092 -7.000 3.896 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.138 -5.755 2.625 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.946 -6.461 1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.406 -4.793 1.930 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.874 -5.415 2.721 1.00 0.00 H new ATOM 192 N GLU A 15 4.412 -6.123 6.733 1.00 0.00 N ATOM 193 CA GLU A 15 3.576 -6.508 7.866 1.00 0.00 C ATOM 194 C GLU A 15 2.837 -5.294 8.435 1.00 0.00 C ATOM 195 O GLU A 15 1.693 -5.399 8.875 1.00 0.00 O ATOM 196 CB GLU A 15 4.430 -7.160 8.949 1.00 0.00 C ATOM 197 CG GLU A 15 4.918 -8.552 8.585 1.00 0.00 C ATOM 198 CD GLU A 15 5.525 -9.284 9.761 1.00 0.00 C ATOM 199 OE1 GLU A 15 6.722 -9.077 10.046 1.00 0.00 O ATOM 200 OE2 GLU A 15 4.810 -10.079 10.403 1.00 0.00 O ATOM 0 H GLU A 15 5.390 -6.397 6.821 1.00 0.00 H new ATOM 0 HA GLU A 15 2.834 -7.226 7.517 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.292 -6.524 9.152 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.851 -7.217 9.871 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.084 -9.133 8.192 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.658 -8.476 7.788 1.00 0.00 H new ATOM 207 N ILE A 16 3.495 -4.141 8.411 1.00 0.00 N ATOM 208 CA ILE A 16 2.885 -2.905 8.867 1.00 0.00 C ATOM 209 C ILE A 16 2.052 -2.292 7.746 1.00 0.00 C ATOM 210 O ILE A 16 0.901 -1.907 7.947 1.00 0.00 O ATOM 211 CB ILE A 16 3.962 -1.898 9.328 1.00 0.00 C ATOM 212 CG1 ILE A 16 4.672 -2.420 10.580 1.00 0.00 C ATOM 213 CG2 ILE A 16 3.353 -0.527 9.592 1.00 0.00 C ATOM 214 CD1 ILE A 16 6.064 -1.852 10.765 1.00 0.00 C ATOM 0 H ILE A 16 4.454 -4.040 8.079 1.00 0.00 H new ATOM 0 HA ILE A 16 2.240 -3.134 9.715 1.00 0.00 H new ATOM 0 HB ILE A 16 4.694 -1.791 8.527 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.070 -2.179 11.456 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.736 -3.507 10.526 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.134 0.162 9.915 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.893 -0.151 8.678 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.596 -0.609 10.372 1.00 0.00 H new ATOM 0 HD11 ILE A 16 6.508 -2.265 11.671 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.681 -2.115 9.906 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.006 -0.767 10.851 1.00 0.00 H new ATOM 226 N LEU A 17 2.644 -2.245 6.559 1.00 0.00 N ATOM 227 CA LEU A 17 2.027 -1.617 5.395 1.00 0.00 C ATOM 228 C LEU A 17 0.686 -2.260 5.043 1.00 0.00 C ATOM 229 O LEU A 17 -0.292 -1.558 4.789 1.00 0.00 O ATOM 230 CB LEU A 17 2.977 -1.700 4.201 1.00 0.00 C ATOM 231 CG LEU A 17 3.403 -0.360 3.601 1.00 0.00 C ATOM 232 CD1 LEU A 17 3.305 0.759 4.627 1.00 0.00 C ATOM 233 CD2 LEU A 17 4.815 -0.459 3.049 1.00 0.00 C ATOM 0 H LEU A 17 3.566 -2.641 6.375 1.00 0.00 H new ATOM 0 HA LEU A 17 1.834 -0.573 5.642 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.872 -2.241 4.509 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.499 -2.292 3.420 1.00 0.00 H new ATOM 0 HG LEU A 17 2.722 -0.121 2.784 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.614 1.699 4.171 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.275 0.846 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.955 0.535 5.473 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.108 0.501 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.502 -0.725 3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.850 -1.224 2.274 1.00 0.00 H new ATOM 245 N GLU A 18 0.649 -3.590 5.029 1.00 0.00 N ATOM 246 CA GLU A 18 -0.575 -4.329 4.722 1.00 0.00 C ATOM 247 C GLU A 18 -1.676 -3.953 5.700 1.00 0.00 C ATOM 248 O GLU A 18 -2.808 -3.667 5.305 1.00 0.00 O ATOM 249 CB GLU A 18 -0.321 -5.836 4.795 1.00 0.00 C ATOM 250 CG GLU A 18 -0.525 -6.567 3.479 1.00 0.00 C ATOM 251 CD GLU A 18 -1.841 -6.235 2.812 1.00 0.00 C ATOM 252 OE1 GLU A 18 -2.868 -6.842 3.183 1.00 0.00 O ATOM 253 OE2 GLU A 18 -1.852 -5.386 1.899 1.00 0.00 O ATOM 0 H GLU A 18 1.456 -4.181 5.228 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.888 -4.068 3.711 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.700 -6.005 5.137 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.984 -6.269 5.545 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.292 -6.317 2.802 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.475 -7.641 3.656 1.00 0.00 H new ATOM 260 N TYR A 19 -1.321 -3.947 6.982 1.00 0.00 N ATOM 261 CA TYR A 19 -2.248 -3.580 8.038 1.00 0.00 C ATOM 262 C TYR A 19 -2.734 -2.152 7.821 1.00 0.00 C ATOM 263 O TYR A 19 -3.917 -1.866 7.972 1.00 0.00 O ATOM 264 CB TYR A 19 -1.575 -3.736 9.413 1.00 0.00 C ATOM 265 CG TYR A 19 -2.067 -2.765 10.465 1.00 0.00 C ATOM 266 CD1 TYR A 19 -3.268 -2.976 11.129 1.00 0.00 C ATOM 267 CD2 TYR A 19 -1.329 -1.635 10.786 1.00 0.00 C ATOM 268 CE1 TYR A 19 -3.719 -2.086 12.084 1.00 0.00 C ATOM 269 CE2 TYR A 19 -1.772 -0.742 11.739 1.00 0.00 C ATOM 270 CZ TYR A 19 -2.967 -0.970 12.383 1.00 0.00 C ATOM 271 OH TYR A 19 -3.414 -0.079 13.332 1.00 0.00 O ATOM 0 H TYR A 19 -0.388 -4.195 7.312 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.111 -4.245 8.011 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.738 -4.753 9.770 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.499 -3.609 9.294 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.859 -3.849 10.895 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.392 -1.452 10.281 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.655 -2.263 12.593 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.184 0.132 11.979 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.768 0.652 13.425 1.00 0.00 H new ATOM 281 N ASN A 20 -1.812 -1.263 7.457 1.00 0.00 N ATOM 282 CA ASN A 20 -2.157 0.120 7.152 1.00 0.00 C ATOM 283 C ASN A 20 -3.175 0.184 6.018 1.00 0.00 C ATOM 284 O ASN A 20 -4.292 0.654 6.209 1.00 0.00 O ATOM 285 CB ASN A 20 -0.912 0.918 6.739 1.00 0.00 C ATOM 286 CG ASN A 20 0.081 1.126 7.869 1.00 0.00 C ATOM 287 OD1 ASN A 20 -0.338 0.856 9.093 1.00 0.00 O flip ATOM 288 ND2 ASN A 20 1.221 1.523 7.639 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.819 -1.478 7.367 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.584 0.555 8.055 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.414 0.399 5.920 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.224 1.890 6.358 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.508 1.721 6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.880 1.654 8.407 1.00 0.00 H new ATOM 295 N PHE A 21 -2.783 -0.345 4.861 1.00 0.00 N ATOM 296 CA PHE A 21 -3.556 -0.220 3.623 1.00 0.00 C ATOM 297 C PHE A 21 -4.973 -0.773 3.767 1.00 0.00 C ATOM 298 O PHE A 21 -5.941 -0.118 3.382 1.00 0.00 O ATOM 299 CB PHE A 21 -2.795 -0.924 2.480 1.00 0.00 C ATOM 300 CG PHE A 21 -3.607 -1.267 1.255 1.00 0.00 C ATOM 301 CD1 PHE A 21 -4.356 -2.433 1.201 1.00 0.00 C ATOM 302 CD2 PHE A 21 -3.596 -0.434 0.145 1.00 0.00 C ATOM 303 CE1 PHE A 21 -5.083 -2.757 0.071 1.00 0.00 C ATOM 304 CE2 PHE A 21 -4.319 -0.757 -0.990 1.00 0.00 C ATOM 305 CZ PHE A 21 -5.065 -1.918 -1.025 1.00 0.00 C ATOM 0 H PHE A 21 -1.918 -0.874 4.753 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.666 0.839 3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.967 -0.285 2.175 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.361 -1.843 2.872 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.371 -3.096 2.053 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.016 0.477 0.167 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -5.665 -3.666 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.300 -0.101 -1.848 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.633 -2.169 -1.908 1.00 0.00 H new ATOM 315 N ASN A 22 -5.103 -1.956 4.344 1.00 0.00 N ATOM 316 CA ASN A 22 -6.403 -2.608 4.417 1.00 0.00 C ATOM 317 C ASN A 22 -7.250 -2.057 5.564 1.00 0.00 C ATOM 318 O ASN A 22 -8.452 -2.321 5.633 1.00 0.00 O ATOM 319 CB ASN A 22 -6.236 -4.136 4.513 1.00 0.00 C ATOM 320 CG ASN A 22 -6.173 -4.673 5.936 1.00 0.00 C ATOM 321 OD1 ASN A 22 -7.185 -4.744 6.634 1.00 0.00 O ATOM 322 ND2 ASN A 22 -4.991 -5.085 6.368 1.00 0.00 N ATOM 0 H ASN A 22 -4.336 -2.480 4.764 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.943 -2.386 3.496 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.067 -4.614 3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -5.325 -4.423 3.988 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.899 -5.476 7.306 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.173 -5.012 5.763 1.00 0.00 H new ATOM 329 N LYS A 23 -6.635 -1.270 6.443 1.00 0.00 N ATOM 330 CA LYS A 23 -7.353 -0.695 7.577 1.00 0.00 C ATOM 331 C LYS A 23 -7.838 0.720 7.271 1.00 0.00 C ATOM 332 O LYS A 23 -8.908 1.127 7.727 1.00 0.00 O ATOM 333 CB LYS A 23 -6.467 -0.672 8.826 1.00 0.00 C ATOM 334 CG LYS A 23 -7.227 -0.911 10.120 1.00 0.00 C ATOM 335 CD LYS A 23 -7.108 0.275 11.064 1.00 0.00 C ATOM 336 CE LYS A 23 -6.900 -0.173 12.503 1.00 0.00 C ATOM 337 NZ LYS A 23 -8.188 -0.439 13.197 1.00 0.00 N ATOM 0 H LYS A 23 -5.648 -1.017 6.393 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.221 -1.327 7.763 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.692 -1.432 8.725 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.962 0.292 8.885 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.278 -1.096 9.897 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.843 -1.806 10.609 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.274 0.905 10.754 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.009 0.885 10.999 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.288 -1.075 12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.348 0.595 13.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.000 -0.742 14.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.762 0.428 13.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.704 -1.190 12.695 1.00 0.00 H new ATOM 351 N VAL A 24 -7.047 1.481 6.520 1.00 0.00 N ATOM 352 CA VAL A 24 -7.429 2.848 6.183 1.00 0.00 C ATOM 353 C VAL A 24 -8.455 2.874 5.057 1.00 0.00 C ATOM 354 O VAL A 24 -9.606 3.258 5.269 1.00 0.00 O ATOM 355 CB VAL A 24 -6.213 3.747 5.801 1.00 0.00 C ATOM 356 CG1 VAL A 24 -5.230 3.045 4.873 1.00 0.00 C ATOM 357 CG2 VAL A 24 -6.680 5.045 5.160 1.00 0.00 C ATOM 0 H VAL A 24 -6.150 1.180 6.138 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.872 3.261 7.089 1.00 0.00 H new ATOM 0 HB VAL A 24 -5.690 3.965 6.732 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.405 3.718 4.641 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -4.843 2.151 5.362 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.738 2.763 3.951 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -5.815 5.655 4.902 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -7.248 4.821 4.257 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -7.313 5.590 5.861 1.00 0.00 H new ATOM 447 N PRO A 30 -3.119 11.994 0.416 1.00 0.00 N ATOM 448 CA PRO A 30 -1.889 12.693 0.807 1.00 0.00 C ATOM 449 C PRO A 30 -1.686 12.699 2.319 1.00 0.00 C ATOM 450 O PRO A 30 -0.588 12.428 2.812 1.00 0.00 O ATOM 451 CB PRO A 30 -2.114 14.115 0.293 1.00 0.00 C ATOM 452 CG PRO A 30 -3.041 13.951 -0.857 1.00 0.00 C ATOM 453 CD PRO A 30 -3.949 12.812 -0.490 1.00 0.00 C ATOM 0 HA PRO A 30 -0.998 12.214 0.401 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -2.547 14.752 1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -1.177 14.579 -0.015 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -3.610 14.864 -1.034 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -2.493 13.734 -1.774 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -4.856 13.163 0.002 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -4.262 12.248 -1.369 1.00 0.00 H new ATOM 461 N THR A 31 -2.762 12.985 3.046 1.00 0.00 N ATOM 462 CA THR A 31 -2.737 13.004 4.500 1.00 0.00 C ATOM 463 C THR A 31 -2.394 11.624 5.059 1.00 0.00 C ATOM 464 O THR A 31 -1.651 11.499 6.036 1.00 0.00 O ATOM 465 CB THR A 31 -4.102 13.456 5.047 1.00 0.00 C ATOM 466 OG1 THR A 31 -4.992 13.727 3.949 1.00 0.00 O ATOM 467 CG2 THR A 31 -3.958 14.702 5.907 1.00 0.00 C ATOM 0 H THR A 31 -3.672 13.209 2.643 1.00 0.00 H new ATOM 0 HA THR A 31 -1.967 13.709 4.815 1.00 0.00 H new ATOM 0 HB THR A 31 -4.509 12.657 5.666 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.718 14.555 3.502 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.937 15.001 6.281 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.297 14.490 6.748 1.00 0.00 H new ATOM 0 HG23 THR A 31 -3.536 15.510 5.309 1.00 0.00 H new ATOM 475 N THR A 32 -2.933 10.589 4.431 1.00 0.00 N ATOM 476 CA THR A 32 -2.676 9.223 4.855 1.00 0.00 C ATOM 477 C THR A 32 -1.232 8.824 4.579 1.00 0.00 C ATOM 478 O THR A 32 -0.552 8.274 5.446 1.00 0.00 O ATOM 479 CB THR A 32 -3.609 8.241 4.131 1.00 0.00 C ATOM 480 OG1 THR A 32 -4.770 8.933 3.653 1.00 0.00 O ATOM 481 CG2 THR A 32 -4.028 7.115 5.054 1.00 0.00 C ATOM 0 H THR A 32 -3.552 10.671 3.625 1.00 0.00 H new ATOM 0 HA THR A 32 -2.862 9.179 5.928 1.00 0.00 H new ATOM 0 HB THR A 32 -3.068 7.813 3.287 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.360 8.302 3.191 1.00 0.00 H new ATOM 0 HG21 THR A 32 -4.688 6.433 4.519 1.00 0.00 H new ATOM 0 HG22 THR A 32 -3.144 6.574 5.393 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.553 7.527 5.916 1.00 0.00 H new ATOM 489 N LEU A 33 -0.773 9.116 3.370 1.00 0.00 N ATOM 490 CA LEU A 33 0.565 8.740 2.938 1.00 0.00 C ATOM 491 C LEU A 33 1.627 9.326 3.856 1.00 0.00 C ATOM 492 O LEU A 33 2.540 8.625 4.281 1.00 0.00 O ATOM 493 CB LEU A 33 0.810 9.202 1.502 1.00 0.00 C ATOM 494 CG LEU A 33 0.239 8.285 0.422 1.00 0.00 C ATOM 495 CD1 LEU A 33 0.299 8.962 -0.937 1.00 0.00 C ATOM 496 CD2 LEU A 33 0.992 6.966 0.391 1.00 0.00 C ATOM 0 H LEU A 33 -1.314 9.617 2.665 1.00 0.00 H new ATOM 0 HA LEU A 33 0.635 7.653 2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.380 10.196 1.378 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.884 9.298 1.345 1.00 0.00 H new ATOM 0 HG LEU A 33 -0.805 8.081 0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.112 8.294 -1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.283 9.883 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.335 9.195 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU A 33 0.572 6.325 -0.384 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.044 7.153 0.176 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.901 6.472 1.359 1.00 0.00 H new ATOM 508 N CYS A 34 1.485 10.605 4.176 1.00 0.00 N ATOM 509 CA CYS A 34 2.471 11.300 4.990 1.00 0.00 C ATOM 510 C CYS A 34 2.577 10.699 6.391 1.00 0.00 C ATOM 511 O CYS A 34 3.680 10.529 6.916 1.00 0.00 O ATOM 512 CB CYS A 34 2.133 12.791 5.081 1.00 0.00 C ATOM 513 SG CYS A 34 3.148 13.830 4.005 1.00 0.00 S ATOM 0 H CYS A 34 0.696 11.182 3.884 1.00 0.00 H new ATOM 0 HA CYS A 34 3.439 11.180 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.083 12.933 4.825 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.257 13.121 6.113 1.00 0.00 H new ATOM 0 HG CYS A 34 4.280 13.236 3.771 1.00 0.00 H new ATOM 519 N LEU A 35 1.439 10.360 6.990 1.00 0.00 N ATOM 520 CA LEU A 35 1.430 9.842 8.343 1.00 0.00 C ATOM 521 C LEU A 35 1.855 8.374 8.362 1.00 0.00 C ATOM 522 O LEU A 35 2.558 7.936 9.274 1.00 0.00 O ATOM 523 CB LEU A 35 0.038 10.007 8.958 1.00 0.00 C ATOM 524 CG LEU A 35 -0.626 8.703 9.381 1.00 0.00 C ATOM 525 CD1 LEU A 35 -0.968 8.718 10.865 1.00 0.00 C ATOM 526 CD2 LEU A 35 -1.865 8.436 8.549 1.00 0.00 C ATOM 0 H LEU A 35 0.518 10.436 6.557 1.00 0.00 H new ATOM 0 HA LEU A 35 2.146 10.409 8.938 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.114 10.660 9.828 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.606 10.511 8.237 1.00 0.00 H new ATOM 0 HG LEU A 35 0.084 7.894 9.208 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.441 7.775 11.139 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.056 8.849 11.447 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.652 9.541 11.072 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -2.323 7.500 8.868 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.576 9.252 8.683 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.588 8.364 7.497 1.00 0.00 H new ATOM 538 N ILE A 36 1.421 7.620 7.351 1.00 0.00 N ATOM 539 CA ILE A 36 1.724 6.195 7.272 1.00 0.00 C ATOM 540 C ILE A 36 3.198 5.983 6.951 1.00 0.00 C ATOM 541 O ILE A 36 3.850 5.125 7.541 1.00 0.00 O ATOM 542 CB ILE A 36 0.827 5.485 6.227 1.00 0.00 C ATOM 543 CG1 ILE A 36 -0.489 5.056 6.880 1.00 0.00 C ATOM 544 CG2 ILE A 36 1.530 4.278 5.613 1.00 0.00 C ATOM 545 CD1 ILE A 36 -1.559 4.671 5.888 1.00 0.00 C ATOM 0 H ILE A 36 0.859 7.974 6.577 1.00 0.00 H new ATOM 0 HA ILE A 36 1.512 5.751 8.245 1.00 0.00 H new ATOM 0 HB ILE A 36 0.620 6.191 5.423 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.298 4.211 7.542 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.859 5.871 7.502 1.00 0.00 H new ATOM 0 HG21 ILE A 36 0.871 3.805 4.885 1.00 0.00 H new ATOM 0 HG22 ILE A 36 2.445 4.603 5.117 1.00 0.00 H new ATOM 0 HG23 ILE A 36 1.777 3.563 6.398 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.463 4.378 6.423 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -1.779 5.521 5.242 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -1.209 3.835 5.282 1.00 0.00 H new ATOM 557 N ALA A 37 3.725 6.785 6.031 1.00 0.00 N ATOM 558 CA ALA A 37 5.144 6.746 5.720 1.00 0.00 C ATOM 559 C ALA A 37 5.953 7.072 6.970 1.00 0.00 C ATOM 560 O ALA A 37 6.973 6.450 7.240 1.00 0.00 O ATOM 561 CB ALA A 37 5.469 7.722 4.600 1.00 0.00 C ATOM 0 H ALA A 37 3.191 7.466 5.491 1.00 0.00 H new ATOM 0 HA ALA A 37 5.407 5.744 5.382 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.536 7.680 4.379 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.903 7.454 3.708 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.202 8.733 4.909 1.00 0.00 H new ATOM 567 N ALA A 38 5.471 8.036 7.745 1.00 0.00 N ATOM 568 CA ALA A 38 6.114 8.401 8.998 1.00 0.00 C ATOM 569 C ALA A 38 6.079 7.235 9.979 1.00 0.00 C ATOM 570 O ALA A 38 7.103 6.869 10.556 1.00 0.00 O ATOM 571 CB ALA A 38 5.438 9.622 9.598 1.00 0.00 C ATOM 0 H ALA A 38 4.636 8.579 7.526 1.00 0.00 H new ATOM 0 HA ALA A 38 7.157 8.644 8.795 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.928 9.885 10.535 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.512 10.458 8.902 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.388 9.400 9.788 1.00 0.00 H new ATOM 577 N GLU A 39 4.899 6.643 10.149 1.00 0.00 N ATOM 578 CA GLU A 39 4.731 5.516 11.060 1.00 0.00 C ATOM 579 C GLU A 39 5.584 4.321 10.624 1.00 0.00 C ATOM 580 O GLU A 39 6.306 3.736 11.433 1.00 0.00 O ATOM 581 CB GLU A 39 3.251 5.117 11.134 1.00 0.00 C ATOM 582 CG GLU A 39 2.985 3.859 11.948 1.00 0.00 C ATOM 583 CD GLU A 39 2.712 4.146 13.410 1.00 0.00 C ATOM 584 OE1 GLU A 39 3.030 5.260 13.877 1.00 0.00 O ATOM 585 OE2 GLU A 39 2.180 3.254 14.107 1.00 0.00 O ATOM 0 H GLU A 39 4.046 6.926 9.667 1.00 0.00 H new ATOM 0 HA GLU A 39 5.067 5.824 12.050 1.00 0.00 H new ATOM 0 HB2 GLU A 39 2.685 5.942 11.566 1.00 0.00 H new ATOM 0 HB3 GLU A 39 2.875 4.968 10.122 1.00 0.00 H new ATOM 0 HG2 GLU A 39 2.132 3.331 11.522 1.00 0.00 H new ATOM 0 HG3 GLU A 39 3.844 3.193 11.869 1.00 0.00 H new ATOM 592 N ALA A 40 5.514 3.979 9.344 1.00 0.00 N ATOM 593 CA ALA A 40 6.214 2.812 8.820 1.00 0.00 C ATOM 594 C ALA A 40 7.707 3.085 8.625 1.00 0.00 C ATOM 595 O ALA A 40 8.510 2.157 8.587 1.00 0.00 O ATOM 596 CB ALA A 40 5.577 2.359 7.511 1.00 0.00 C ATOM 0 H ALA A 40 4.978 4.495 8.647 1.00 0.00 H new ATOM 0 HA ALA A 40 6.123 2.012 9.555 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.109 1.487 7.130 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.533 2.100 7.685 1.00 0.00 H new ATOM 0 HB3 ALA A 40 5.633 3.166 6.780 1.00 0.00 H new ATOM 602 N GLY A 41 8.070 4.353 8.492 1.00 0.00 N ATOM 603 CA GLY A 41 9.472 4.721 8.356 1.00 0.00 C ATOM 604 C GLY A 41 9.870 5.012 6.918 1.00 0.00 C ATOM 605 O GLY A 41 10.924 5.594 6.659 1.00 0.00 O ATOM 0 H GLY A 41 7.419 5.138 8.475 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.673 5.600 8.968 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.094 3.914 8.744 1.00 0.00 H new ATOM 609 N LEU A 42 9.032 4.587 5.987 1.00 0.00 N ATOM 610 CA LEU A 42 9.236 4.813 4.575 1.00 0.00 C ATOM 611 C LEU A 42 9.039 6.274 4.187 1.00 0.00 C ATOM 612 O LEU A 42 8.492 7.064 4.950 1.00 0.00 O ATOM 613 CB LEU A 42 8.226 3.959 3.832 1.00 0.00 C ATOM 614 CG LEU A 42 8.765 2.642 3.307 1.00 0.00 C ATOM 615 CD1 LEU A 42 9.551 1.904 4.376 1.00 0.00 C ATOM 616 CD2 LEU A 42 7.627 1.787 2.782 1.00 0.00 C ATOM 0 H LEU A 42 8.180 4.068 6.199 1.00 0.00 H new ATOM 0 HA LEU A 42 10.263 4.551 4.319 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.388 3.752 4.497 1.00 0.00 H new ATOM 0 HB3 LEU A 42 7.833 4.534 2.993 1.00 0.00 H new ATOM 0 HG LEU A 42 9.450 2.853 2.486 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.924 0.964 3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 42 10.391 2.519 4.699 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.903 1.699 5.228 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.024 0.843 2.407 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.919 1.589 3.587 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.119 2.314 1.974 1.00 0.00 H new ATOM 628 N THR A 43 9.488 6.624 2.993 1.00 0.00 N ATOM 629 CA THR A 43 9.183 7.919 2.420 1.00 0.00 C ATOM 630 C THR A 43 7.873 7.829 1.648 1.00 0.00 C ATOM 631 O THR A 43 7.424 6.726 1.318 1.00 0.00 O ATOM 632 CB THR A 43 10.300 8.393 1.478 1.00 0.00 C ATOM 633 OG1 THR A 43 10.987 7.257 0.941 1.00 0.00 O ATOM 634 CG2 THR A 43 11.286 9.292 2.211 1.00 0.00 C ATOM 0 H THR A 43 10.066 6.026 2.403 1.00 0.00 H new ATOM 0 HA THR A 43 9.096 8.641 3.232 1.00 0.00 H new ATOM 0 HB THR A 43 9.850 8.968 0.669 1.00 0.00 H new ATOM 0 HG1 THR A 43 11.699 7.560 0.339 1.00 0.00 H new ATOM 0 HG21 THR A 43 12.067 9.614 1.522 1.00 0.00 H new ATOM 0 HG22 THR A 43 10.762 10.165 2.600 1.00 0.00 H new ATOM 0 HG23 THR A 43 11.736 8.741 3.037 1.00 0.00 H new ATOM 642 N GLU A 44 7.276 8.975 1.361 1.00 0.00 N ATOM 643 CA GLU A 44 5.981 9.034 0.684 1.00 0.00 C ATOM 644 C GLU A 44 6.001 8.299 -0.654 1.00 0.00 C ATOM 645 O GLU A 44 5.067 7.564 -0.982 1.00 0.00 O ATOM 646 CB GLU A 44 5.586 10.486 0.460 1.00 0.00 C ATOM 647 CG GLU A 44 4.981 11.148 1.687 1.00 0.00 C ATOM 648 CD GLU A 44 6.001 11.931 2.484 1.00 0.00 C ATOM 649 OE1 GLU A 44 7.088 12.225 1.939 1.00 0.00 O ATOM 650 OE2 GLU A 44 5.717 12.261 3.654 1.00 0.00 O ATOM 0 H GLU A 44 7.669 9.888 1.587 1.00 0.00 H new ATOM 0 HA GLU A 44 5.251 8.540 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.466 11.050 0.150 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.870 10.537 -0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 44 4.177 11.815 1.377 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.534 10.385 2.325 1.00 0.00 H new ATOM 657 N GLU A 45 7.066 8.505 -1.422 1.00 0.00 N ATOM 658 CA GLU A 45 7.205 7.886 -2.737 1.00 0.00 C ATOM 659 C GLU A 45 7.125 6.363 -2.641 1.00 0.00 C ATOM 660 O GLU A 45 6.474 5.713 -3.461 1.00 0.00 O ATOM 661 CB GLU A 45 8.530 8.304 -3.392 1.00 0.00 C ATOM 662 CG GLU A 45 9.681 8.474 -2.411 1.00 0.00 C ATOM 663 CD GLU A 45 9.847 9.908 -1.952 1.00 0.00 C ATOM 664 OE1 GLU A 45 9.008 10.382 -1.158 1.00 0.00 O ATOM 665 OE2 GLU A 45 10.816 10.565 -2.382 1.00 0.00 O ATOM 0 H GLU A 45 7.850 9.100 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 45 6.379 8.233 -3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.807 7.556 -4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.379 9.243 -3.925 1.00 0.00 H new ATOM 0 HG2 GLU A 45 9.512 7.836 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.606 8.137 -2.879 1.00 0.00 H new ATOM 672 N GLN A 46 7.766 5.810 -1.618 1.00 0.00 N ATOM 673 CA GLN A 46 7.813 4.369 -1.428 1.00 0.00 C ATOM 674 C GLN A 46 6.461 3.830 -0.976 1.00 0.00 C ATOM 675 O GLN A 46 6.048 2.747 -1.390 1.00 0.00 O ATOM 676 CB GLN A 46 8.889 4.011 -0.404 1.00 0.00 C ATOM 677 CG GLN A 46 10.271 4.520 -0.783 1.00 0.00 C ATOM 678 CD GLN A 46 11.381 3.831 -0.014 1.00 0.00 C ATOM 679 OE1 GLN A 46 11.264 2.663 0.356 1.00 0.00 O ATOM 680 NE2 GLN A 46 12.463 4.550 0.233 1.00 0.00 N ATOM 0 H GLN A 46 8.263 6.343 -0.904 1.00 0.00 H new ATOM 0 HA GLN A 46 8.059 3.908 -2.385 1.00 0.00 H new ATOM 0 HB2 GLN A 46 8.610 4.424 0.565 1.00 0.00 H new ATOM 0 HB3 GLN A 46 8.927 2.928 -0.290 1.00 0.00 H new ATOM 0 HG2 GLN A 46 10.428 4.371 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 46 10.321 5.593 -0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 46 12.519 5.515 -0.092 1.00 0.00 H new ATOM 0 HE22 GLN A 46 13.242 4.139 0.748 1.00 0.00 H new ATOM 689 N THR A 47 5.763 4.592 -0.139 1.00 0.00 N ATOM 690 CA THR A 47 4.467 4.153 0.361 1.00 0.00 C ATOM 691 C THR A 47 3.428 4.177 -0.748 1.00 0.00 C ATOM 692 O THR A 47 2.642 3.244 -0.894 1.00 0.00 O ATOM 693 CB THR A 47 3.975 5.017 1.535 1.00 0.00 C ATOM 694 OG1 THR A 47 4.844 6.136 1.725 1.00 0.00 O ATOM 695 CG2 THR A 47 3.912 4.194 2.811 1.00 0.00 C ATOM 0 H THR A 47 6.068 5.503 0.203 1.00 0.00 H new ATOM 0 HA THR A 47 4.599 3.133 0.721 1.00 0.00 H new ATOM 0 HB THR A 47 2.974 5.379 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 47 5.557 5.894 2.352 1.00 0.00 H new ATOM 0 HG21 THR A 47 3.562 4.821 3.631 1.00 0.00 H new ATOM 0 HG22 THR A 47 3.224 3.360 2.672 1.00 0.00 H new ATOM 0 HG23 THR A 47 4.905 3.810 3.046 1.00 0.00 H new ATOM 703 N GLN A 48 3.441 5.241 -1.538 1.00 0.00 N ATOM 704 CA GLN A 48 2.509 5.382 -2.647 1.00 0.00 C ATOM 705 C GLN A 48 2.705 4.258 -3.659 1.00 0.00 C ATOM 706 O GLN A 48 1.737 3.675 -4.152 1.00 0.00 O ATOM 707 CB GLN A 48 2.702 6.736 -3.325 1.00 0.00 C ATOM 708 CG GLN A 48 1.493 7.198 -4.120 1.00 0.00 C ATOM 709 CD GLN A 48 1.579 8.659 -4.516 1.00 0.00 C ATOM 710 OE1 GLN A 48 2.603 9.313 -4.323 1.00 0.00 O ATOM 711 NE2 GLN A 48 0.500 9.179 -5.079 1.00 0.00 N ATOM 0 H GLN A 48 4.089 6.021 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 48 1.494 5.322 -2.255 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.934 7.483 -2.566 1.00 0.00 H new ATOM 0 HB3 GLN A 48 3.564 6.680 -3.990 1.00 0.00 H new ATOM 0 HG2 GLN A 48 1.398 6.587 -5.018 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.591 7.038 -3.529 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -0.329 8.602 -5.221 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.498 10.156 -5.371 1.00 0.00 H new ATOM 720 N LYS A 49 3.965 3.947 -3.945 1.00 0.00 N ATOM 721 CA LYS A 49 4.301 2.899 -4.903 1.00 0.00 C ATOM 722 C LYS A 49 3.845 1.535 -4.397 1.00 0.00 C ATOM 723 O LYS A 49 3.451 0.672 -5.184 1.00 0.00 O ATOM 724 CB LYS A 49 5.810 2.879 -5.165 1.00 0.00 C ATOM 725 CG LYS A 49 6.247 3.834 -6.264 1.00 0.00 C ATOM 726 CD LYS A 49 5.907 3.290 -7.642 1.00 0.00 C ATOM 727 CE LYS A 49 7.153 3.125 -8.496 1.00 0.00 C ATOM 728 NZ LYS A 49 7.423 1.700 -8.821 1.00 0.00 N ATOM 0 H LYS A 49 4.773 4.407 -3.526 1.00 0.00 H new ATOM 0 HA LYS A 49 3.781 3.115 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 49 6.334 3.133 -4.244 1.00 0.00 H new ATOM 0 HB3 LYS A 49 6.111 1.866 -5.434 1.00 0.00 H new ATOM 0 HG2 LYS A 49 5.761 4.800 -6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 49 7.321 4.004 -6.194 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.403 2.329 -7.541 1.00 0.00 H new ATOM 0 HD3 LYS A 49 5.210 3.964 -8.139 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.036 3.691 -9.420 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.010 3.545 -7.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.281 1.634 -9.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.560 1.163 -7.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 6.617 1.305 -9.345 1.00 0.00 H new ATOM 742 N TRP A 50 3.895 1.351 -3.087 1.00 0.00 N ATOM 743 CA TRP A 50 3.491 0.094 -2.480 1.00 0.00 C ATOM 744 C TRP A 50 1.969 -0.009 -2.411 1.00 0.00 C ATOM 745 O TRP A 50 1.394 -1.038 -2.769 1.00 0.00 O ATOM 746 CB TRP A 50 4.093 -0.046 -1.081 1.00 0.00 C ATOM 747 CG TRP A 50 3.796 -1.371 -0.447 1.00 0.00 C ATOM 748 CD1 TRP A 50 4.578 -2.487 -0.470 1.00 0.00 C ATOM 749 CD2 TRP A 50 2.621 -1.716 0.296 1.00 0.00 C ATOM 750 NE1 TRP A 50 3.959 -3.507 0.209 1.00 0.00 N ATOM 751 CE2 TRP A 50 2.758 -3.057 0.690 1.00 0.00 C ATOM 752 CE3 TRP A 50 1.469 -1.019 0.663 1.00 0.00 C ATOM 753 CZ2 TRP A 50 1.782 -3.715 1.433 1.00 0.00 C ATOM 754 CZ3 TRP A 50 0.505 -1.668 1.400 1.00 0.00 C ATOM 755 CH2 TRP A 50 0.665 -3.005 1.781 1.00 0.00 C ATOM 0 H TRP A 50 4.212 2.058 -2.423 1.00 0.00 H new ATOM 0 HA TRP A 50 3.865 -0.718 -3.104 1.00 0.00 H new ATOM 0 HB2 TRP A 50 5.173 0.088 -1.141 1.00 0.00 H new ATOM 0 HB3 TRP A 50 3.708 0.750 -0.444 1.00 0.00 H new ATOM 0 HD1 TRP A 50 5.542 -2.558 -0.951 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.333 -4.448 0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.336 0.013 0.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 1.902 -4.748 1.724 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.390 -1.137 1.689 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -0.108 -3.486 2.361 1.00 0.00 H new ATOM 766 N PHE A 51 1.317 1.056 -1.952 1.00 0.00 N ATOM 767 CA PHE A 51 -0.139 1.069 -1.836 1.00 0.00 C ATOM 768 C PHE A 51 -0.778 0.830 -3.205 1.00 0.00 C ATOM 769 O PHE A 51 -1.767 0.108 -3.325 1.00 0.00 O ATOM 770 CB PHE A 51 -0.624 2.406 -1.262 1.00 0.00 C ATOM 771 CG PHE A 51 -0.730 2.435 0.244 1.00 0.00 C ATOM 772 CD1 PHE A 51 0.401 2.305 1.039 1.00 0.00 C ATOM 773 CD2 PHE A 51 -1.960 2.606 0.865 1.00 0.00 C ATOM 774 CE1 PHE A 51 0.304 2.338 2.417 1.00 0.00 C ATOM 775 CE2 PHE A 51 -2.061 2.643 2.242 1.00 0.00 C ATOM 776 CZ PHE A 51 -0.926 2.507 3.018 1.00 0.00 C ATOM 0 H PHE A 51 1.772 1.919 -1.655 1.00 0.00 H new ATOM 0 HA PHE A 51 -0.436 0.270 -1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 51 0.058 3.194 -1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -1.600 2.638 -1.688 1.00 0.00 H new ATOM 0 HD1 PHE A 51 1.368 2.177 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.850 2.712 0.263 1.00 0.00 H new ATOM 0 HE1 PHE A 51 1.191 2.231 3.023 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -3.025 2.778 2.711 1.00 0.00 H new ATOM 0 HZ PHE A 51 -1.002 2.533 4.095 1.00 0.00 H new ATOM 786 N LYS A 52 -0.187 1.424 -4.238 1.00 0.00 N ATOM 787 CA LYS A 52 -0.670 1.255 -5.607 1.00 0.00 C ATOM 788 C LYS A 52 -0.482 -0.184 -6.082 1.00 0.00 C ATOM 789 O LYS A 52 -1.219 -0.669 -6.942 1.00 0.00 O ATOM 790 CB LYS A 52 0.056 2.217 -6.550 1.00 0.00 C ATOM 791 CG LYS A 52 -0.727 3.486 -6.843 1.00 0.00 C ATOM 792 CD LYS A 52 0.189 4.625 -7.266 1.00 0.00 C ATOM 793 CE LYS A 52 0.490 4.570 -8.755 1.00 0.00 C ATOM 794 NZ LYS A 52 0.556 5.928 -9.359 1.00 0.00 N ATOM 0 H LYS A 52 0.630 2.029 -4.153 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.736 1.483 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.017 2.486 -6.112 1.00 0.00 H new ATOM 0 HB3 LYS A 52 0.265 1.704 -7.489 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.454 3.291 -7.631 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.289 3.780 -5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.278 5.579 -7.023 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.121 4.573 -6.703 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.437 4.055 -8.915 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.279 3.985 -9.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.763 5.846 -10.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.356 6.410 -9.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.307 6.478 -8.896 1.00 0.00 H new ATOM 808 N GLN A 53 0.505 -0.866 -5.515 1.00 0.00 N ATOM 809 CA GLN A 53 0.756 -2.263 -5.840 1.00 0.00 C ATOM 810 C GLN A 53 -0.378 -3.133 -5.304 1.00 0.00 C ATOM 811 O GLN A 53 -0.786 -4.108 -5.940 1.00 0.00 O ATOM 812 CB GLN A 53 2.111 -2.709 -5.265 1.00 0.00 C ATOM 813 CG GLN A 53 2.112 -4.102 -4.648 1.00 0.00 C ATOM 814 CD GLN A 53 3.070 -4.231 -3.485 1.00 0.00 C ATOM 815 OE1 GLN A 53 2.704 -4.738 -2.425 1.00 0.00 O ATOM 816 NE2 GLN A 53 4.302 -3.783 -3.670 1.00 0.00 N ATOM 0 H GLN A 53 1.146 -0.472 -4.826 1.00 0.00 H new ATOM 0 HA GLN A 53 0.795 -2.377 -6.923 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.856 -2.678 -6.060 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.423 -1.990 -4.507 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.104 -4.345 -4.311 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.377 -4.832 -5.413 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.565 -3.369 -4.564 1.00 0.00 H new ATOM 0 HE22 GLN A 53 4.988 -3.852 -2.918 1.00 0.00 H new ATOM 825 N ARG A 54 -0.898 -2.762 -4.144 1.00 0.00 N ATOM 826 CA ARG A 54 -1.989 -3.502 -3.529 1.00 0.00 C ATOM 827 C ARG A 54 -3.308 -3.178 -4.210 1.00 0.00 C ATOM 828 O ARG A 54 -4.247 -3.966 -4.157 1.00 0.00 O ATOM 829 CB ARG A 54 -2.087 -3.187 -2.042 1.00 0.00 C ATOM 830 CG ARG A 54 -0.790 -3.386 -1.296 1.00 0.00 C ATOM 831 CD ARG A 54 -0.604 -4.837 -0.879 1.00 0.00 C ATOM 832 NE ARG A 54 -0.008 -5.656 -1.936 1.00 0.00 N ATOM 833 CZ ARG A 54 -0.499 -6.836 -2.324 1.00 0.00 C ATOM 834 NH1 ARG A 54 -1.573 -7.344 -1.735 1.00 0.00 N ATOM 835 NH2 ARG A 54 0.084 -7.520 -3.303 1.00 0.00 N ATOM 0 H ARG A 54 -0.582 -1.953 -3.610 1.00 0.00 H new ATOM 0 HA ARG A 54 -1.780 -4.565 -3.649 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.413 -2.154 -1.919 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.854 -3.819 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 54 0.044 -3.078 -1.926 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -0.775 -2.748 -0.413 1.00 0.00 H new ATOM 0 HD2 ARG A 54 0.029 -4.878 0.007 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -1.570 -5.257 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 54 0.829 -5.306 -2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -2.030 -6.833 -0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -1.942 -8.246 -2.037 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.913 -7.145 -3.764 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.297 -8.420 -3.593 1.00 0.00 H new ATOM 849 N LEU A 55 -3.373 -2.011 -4.840 1.00 0.00 N ATOM 850 CA LEU A 55 -4.546 -1.624 -5.617 1.00 0.00 C ATOM 851 C LEU A 55 -4.797 -2.650 -6.715 1.00 0.00 C ATOM 852 O LEU A 55 -5.935 -3.023 -6.989 1.00 0.00 O ATOM 853 CB LEU A 55 -4.354 -0.232 -6.233 1.00 0.00 C ATOM 854 CG LEU A 55 -5.346 0.849 -5.780 1.00 0.00 C ATOM 855 CD1 LEU A 55 -6.320 0.308 -4.743 1.00 0.00 C ATOM 856 CD2 LEU A 55 -4.592 2.048 -5.231 1.00 0.00 C ATOM 0 H LEU A 55 -2.627 -1.315 -4.828 1.00 0.00 H new ATOM 0 HA LEU A 55 -5.409 -1.589 -4.951 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -3.345 0.109 -6.002 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -4.419 -0.325 -7.317 1.00 0.00 H new ATOM 0 HG LEU A 55 -5.928 1.162 -6.647 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -7.008 1.098 -4.443 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -6.883 -0.521 -5.171 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -5.767 -0.041 -3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -5.303 2.810 -4.912 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -3.986 1.738 -4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -3.945 2.457 -6.007 1.00 0.00 H new ATOM 868 N ALA A 56 -3.716 -3.115 -7.326 1.00 0.00 N ATOM 869 CA ALA A 56 -3.798 -4.155 -8.348 1.00 0.00 C ATOM 870 C ALA A 56 -4.419 -5.428 -7.778 1.00 0.00 C ATOM 871 O ALA A 56 -5.168 -6.131 -8.458 1.00 0.00 O ATOM 872 CB ALA A 56 -2.418 -4.443 -8.918 1.00 0.00 C ATOM 0 H ALA A 56 -2.769 -2.789 -7.133 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.440 -3.797 -9.153 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.493 -5.220 -9.679 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.012 -3.535 -9.365 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -1.758 -4.780 -8.119 1.00 0.00 H new ATOM 878 N GLU A 57 -4.121 -5.698 -6.514 1.00 0.00 N ATOM 879 CA GLU A 57 -4.620 -6.886 -5.840 1.00 0.00 C ATOM 880 C GLU A 57 -6.034 -6.670 -5.305 1.00 0.00 C ATOM 881 O GLU A 57 -6.812 -7.611 -5.227 1.00 0.00 O ATOM 882 CB GLU A 57 -3.683 -7.277 -4.698 1.00 0.00 C ATOM 883 CG GLU A 57 -3.845 -8.719 -4.246 1.00 0.00 C ATOM 884 CD GLU A 57 -2.527 -9.460 -4.212 1.00 0.00 C ATOM 885 OE1 GLU A 57 -2.057 -9.892 -5.282 1.00 0.00 O ATOM 886 OE2 GLU A 57 -1.948 -9.598 -3.117 1.00 0.00 O ATOM 0 H GLU A 57 -3.531 -5.104 -5.932 1.00 0.00 H new ATOM 0 HA GLU A 57 -4.655 -7.695 -6.570 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -2.652 -7.118 -5.014 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.862 -6.617 -3.850 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.296 -8.738 -3.254 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -4.532 -9.233 -4.918 1.00 0.00 H new