USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 16 HIS : no HE2:sc= -0.287 K(o=-0.29,f=-3.8!) USER MOD Single : A 20 HIS : no HD1:sc= -2.62! K(o=-2.6!,f=-1.7) USER MOD Single : A 49 LYS NZ :NH3+ 168:sc= 0.192 (180deg=0.142) USER MOD Single : A 53 SER OG : rot -45:sc= 0.417 USER MOD Single : A 54 ASN : amide:sc= -0.144 K(o=-0.14,f=-0.84) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 THR OG1 : rot 140:sc= 0.963 USER MOD Single : A 62 ASN : amide:sc= -0.289 K(o=-0.29,f=-1.2!) USER MOD Single : A 74 MET CE :methyl -165:sc= 0 (180deg=-0.069) USER MOD Single : A 75 HIS : no HE2:sc= -1.72 K(o=-1.7,f=-4) USER MOD Single : A 76 SER OG : rot -118:sc= 0.141 USER MOD Single : A 77 THR OG1 : rot 180:sc= 0.0131 USER MOD Single : A 79 HIS : no HD1:sc= -0.392 X(o=-0.39,f=-0.035) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 86 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 ASN : amide:sc= 0.494 X(o=0.49,f=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 THR OG1 : rot -97:sc= -0.49 USER MOD Single : A 94 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 97 ASN : amide:sc= -0.0206 K(o=-0.021,f=-0.65) USER MOD ----------------------------------------------------------------- ATOM 183 N PHE A 14 -6.143 11.517 1.584 1.00 0.49 N ATOM 184 CA PHE A 14 -7.396 10.992 1.051 1.00 0.51 C ATOM 185 C PHE A 14 -7.158 9.686 0.298 1.00 0.45 C ATOM 186 O PHE A 14 -7.832 8.688 0.533 1.00 0.51 O ATOM 187 CB PHE A 14 -8.075 12.033 0.146 1.00 0.57 C ATOM 188 CG PHE A 14 -9.566 12.138 0.368 1.00 0.96 C ATOM 189 CD1 PHE A 14 -10.040 12.785 1.523 1.00 2.31 C ATOM 190 CD2 PHE A 14 -10.475 11.607 -0.564 1.00 1.91 C ATOM 191 CE1 PHE A 14 -11.422 12.898 1.750 1.00 2.88 C ATOM 192 CE2 PHE A 14 -11.859 11.727 -0.340 1.00 2.29 C ATOM 193 CZ PHE A 14 -12.331 12.369 0.818 1.00 2.35 C ATOM 0 HA PHE A 14 -8.064 10.781 1.886 1.00 0.51 H new ATOM 0 HB2 PHE A 14 -7.619 13.008 0.320 1.00 0.57 H new ATOM 0 HB3 PHE A 14 -7.887 11.775 -0.896 1.00 0.57 H new ATOM 0 HD1 PHE A 14 -9.341 13.196 2.237 1.00 2.31 H new ATOM 0 HD2 PHE A 14 -10.112 11.108 -1.450 1.00 1.91 H new ATOM 0 HE1 PHE A 14 -11.785 13.391 2.640 1.00 2.88 H new ATOM 0 HE2 PHE A 14 -12.559 11.326 -1.058 1.00 2.29 H new ATOM 0 HZ PHE A 14 -13.393 12.456 0.992 1.00 2.35 H new ATOM 203 N ILE A 15 -6.179 9.673 -0.607 1.00 0.36 N ATOM 204 CA ILE A 15 -5.841 8.477 -1.373 1.00 0.37 C ATOM 205 C ILE A 15 -5.324 7.329 -0.487 1.00 0.35 C ATOM 206 O ILE A 15 -5.559 6.161 -0.798 1.00 0.37 O ATOM 207 CB ILE A 15 -4.838 8.805 -2.477 1.00 0.36 C ATOM 208 CG1 ILE A 15 -3.510 9.185 -1.819 1.00 0.33 C ATOM 209 CG2 ILE A 15 -5.404 9.879 -3.410 1.00 0.42 C ATOM 210 CD1 ILE A 15 -2.633 10.143 -2.608 1.00 0.48 C ATOM 0 H ILE A 15 -5.603 10.485 -0.827 1.00 0.36 H new ATOM 0 HA ILE A 15 -6.766 8.127 -1.831 1.00 0.37 H new ATOM 0 HB ILE A 15 -4.652 7.941 -3.116 1.00 0.36 H new ATOM 0 HG12 ILE A 15 -3.722 9.632 -0.848 1.00 0.33 H new ATOM 0 HG13 ILE A 15 -2.944 8.272 -1.633 1.00 0.33 H new ATOM 0 HG21 ILE A 15 -4.677 10.102 -4.191 1.00 0.42 H new ATOM 0 HG22 ILE A 15 -6.326 9.517 -3.865 1.00 0.42 H new ATOM 0 HG23 ILE A 15 -5.612 10.784 -2.839 1.00 0.42 H new ATOM 0 HD11 ILE A 15 -1.719 10.343 -2.049 1.00 0.48 H new ATOM 0 HD12 ILE A 15 -2.380 9.697 -3.570 1.00 0.48 H new ATOM 0 HD13 ILE A 15 -3.170 11.077 -2.772 1.00 0.48 H new ATOM 222 N HIS A 16 -4.596 7.636 0.594 1.00 0.33 N ATOM 223 CA HIS A 16 -4.121 6.632 1.544 1.00 0.31 C ATOM 224 C HIS A 16 -5.359 5.938 2.107 1.00 0.35 C ATOM 225 O HIS A 16 -5.492 4.716 2.061 1.00 0.35 O ATOM 226 CB HIS A 16 -3.268 7.315 2.635 1.00 0.34 C ATOM 227 CG HIS A 16 -2.842 6.498 3.838 1.00 0.32 C ATOM 228 ND1 HIS A 16 -1.549 6.436 4.310 1.00 0.40 N ATOM 229 CD2 HIS A 16 -3.653 5.933 4.788 1.00 0.45 C ATOM 230 CE1 HIS A 16 -1.565 5.831 5.513 1.00 0.43 C ATOM 231 NE2 HIS A 16 -2.835 5.514 5.825 1.00 0.46 N ATOM 0 H HIS A 16 -4.322 8.589 0.831 1.00 0.33 H new ATOM 0 HA HIS A 16 -3.477 5.888 1.075 1.00 0.31 H new ATOM 0 HB2 HIS A 16 -2.366 7.698 2.158 1.00 0.34 H new ATOM 0 HB3 HIS A 16 -3.826 8.177 3.001 1.00 0.34 H new ATOM 0 HD1 HIS A 16 -0.721 6.788 3.830 1.00 0.40 H new ATOM 0 HD2 HIS A 16 -4.727 5.833 4.738 1.00 0.45 H new ATOM 0 HE1 HIS A 16 -0.699 5.632 6.127 1.00 0.43 H new ATOM 240 N GLU A 17 -6.283 6.731 2.649 1.00 0.41 N ATOM 241 CA GLU A 17 -7.520 6.232 3.223 1.00 0.46 C ATOM 242 C GLU A 17 -8.313 5.429 2.201 1.00 0.47 C ATOM 243 O GLU A 17 -8.831 4.383 2.564 1.00 0.50 O ATOM 244 CB GLU A 17 -8.341 7.373 3.828 1.00 0.50 C ATOM 245 CG GLU A 17 -7.660 7.858 5.111 1.00 0.61 C ATOM 246 CD GLU A 17 -8.512 8.904 5.829 1.00 1.06 C ATOM 247 OE1 GLU A 17 -9.384 8.478 6.617 1.00 2.46 O ATOM 248 OE2 GLU A 17 -8.269 10.106 5.586 1.00 1.95 O ATOM 0 H GLU A 17 -6.188 7.745 2.700 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.271 5.551 4.037 1.00 0.46 H new ATOM 0 HB2 GLU A 17 -8.427 8.193 3.115 1.00 0.50 H new ATOM 0 HB3 GLU A 17 -9.353 7.033 4.046 1.00 0.50 H new ATOM 0 HG2 GLU A 17 -7.484 7.011 5.774 1.00 0.61 H new ATOM 0 HG3 GLU A 17 -6.685 8.282 4.870 1.00 0.61 H new ATOM 255 N PHE A 18 -8.360 5.847 0.933 1.00 0.48 N ATOM 256 CA PHE A 18 -8.974 5.080 -0.148 1.00 0.53 C ATOM 257 C PHE A 18 -8.438 3.658 -0.161 1.00 0.47 C ATOM 258 O PHE A 18 -9.224 2.718 -0.092 1.00 0.49 O ATOM 259 CB PHE A 18 -8.734 5.753 -1.507 1.00 0.61 C ATOM 260 CG PHE A 18 -9.963 6.380 -2.125 1.00 0.79 C ATOM 261 CD1 PHE A 18 -10.392 7.650 -1.702 1.00 2.53 C ATOM 262 CD2 PHE A 18 -10.663 5.701 -3.138 1.00 1.76 C ATOM 263 CE1 PHE A 18 -11.518 8.243 -2.299 1.00 3.11 C ATOM 264 CE2 PHE A 18 -11.787 6.296 -3.736 1.00 1.79 C ATOM 265 CZ PHE A 18 -12.214 7.568 -3.317 1.00 2.02 C ATOM 0 H PHE A 18 -7.968 6.738 0.628 1.00 0.48 H new ATOM 0 HA PHE A 18 -10.049 5.048 0.030 1.00 0.53 H new ATOM 0 HB2 PHE A 18 -7.971 6.522 -1.387 1.00 0.61 H new ATOM 0 HB3 PHE A 18 -8.333 5.012 -2.199 1.00 0.61 H new ATOM 0 HD1 PHE A 18 -9.858 8.169 -0.920 1.00 2.53 H new ATOM 0 HD2 PHE A 18 -10.337 4.722 -3.457 1.00 1.76 H new ATOM 0 HE1 PHE A 18 -11.849 9.219 -1.975 1.00 3.11 H new ATOM 0 HE2 PHE A 18 -12.322 5.776 -4.517 1.00 1.79 H new ATOM 0 HZ PHE A 18 -13.077 8.027 -3.777 1.00 2.02 H new ATOM 275 N GLY A 19 -7.114 3.493 -0.225 1.00 0.44 N ATOM 276 CA GLY A 19 -6.512 2.166 -0.166 1.00 0.44 C ATOM 277 C GLY A 19 -7.094 1.352 0.987 1.00 0.40 C ATOM 278 O GLY A 19 -7.478 0.195 0.828 1.00 0.39 O ATOM 0 H GLY A 19 -6.446 4.258 -0.317 1.00 0.44 H new ATOM 0 HA2 GLY A 19 -6.682 1.643 -1.107 1.00 0.44 H new ATOM 0 HA3 GLY A 19 -5.433 2.257 -0.043 1.00 0.44 H new ATOM 282 N HIS A 20 -7.191 1.972 2.161 1.00 0.39 N ATOM 283 CA HIS A 20 -7.713 1.311 3.341 1.00 0.37 C ATOM 284 C HIS A 20 -9.177 0.913 3.167 1.00 0.36 C ATOM 285 O HIS A 20 -9.543 -0.209 3.500 1.00 0.36 O ATOM 286 CB HIS A 20 -7.514 2.223 4.556 1.00 0.47 C ATOM 287 CG HIS A 20 -7.388 1.481 5.859 1.00 0.57 C ATOM 288 ND1 HIS A 20 -6.465 1.764 6.847 1.00 0.50 N ATOM 289 CD2 HIS A 20 -8.140 0.414 6.267 1.00 1.69 C ATOM 290 CE1 HIS A 20 -6.661 0.884 7.843 1.00 0.88 C ATOM 291 NE2 HIS A 20 -7.676 0.055 7.515 1.00 1.83 N ATOM 0 H HIS A 20 -6.910 2.941 2.314 1.00 0.39 H new ATOM 0 HA HIS A 20 -7.163 0.383 3.499 1.00 0.37 H new ATOM 0 HB2 HIS A 20 -6.618 2.825 4.404 1.00 0.47 H new ATOM 0 HB3 HIS A 20 -8.355 2.913 4.622 1.00 0.47 H new ATOM 0 HD2 HIS A 20 -8.942 -0.057 5.718 1.00 1.69 H new ATOM 0 HE1 HIS A 20 -6.095 0.845 8.762 1.00 0.88 H new ATOM 0 HE2 HIS A 20 -8.037 -0.705 8.091 1.00 1.83 H new ATOM 300 N ALA A 21 -10.025 1.808 2.671 1.00 0.42 N ATOM 301 CA ALA A 21 -11.439 1.538 2.480 1.00 0.48 C ATOM 302 C ALA A 21 -11.604 0.351 1.536 1.00 0.49 C ATOM 303 O ALA A 21 -12.529 -0.446 1.684 1.00 0.57 O ATOM 304 CB ALA A 21 -12.132 2.792 1.939 1.00 0.57 C ATOM 0 H ALA A 21 -9.745 2.747 2.389 1.00 0.42 H new ATOM 0 HA ALA A 21 -11.906 1.282 3.431 1.00 0.48 H new ATOM 0 HB1 ALA A 21 -13.193 2.588 1.796 1.00 0.57 H new ATOM 0 HB2 ALA A 21 -12.012 3.609 2.650 1.00 0.57 H new ATOM 0 HB3 ALA A 21 -11.685 3.072 0.985 1.00 0.57 H new ATOM 310 N VAL A 22 -10.690 0.195 0.578 1.00 0.48 N ATOM 311 CA VAL A 22 -10.760 -0.953 -0.311 1.00 0.55 C ATOM 312 C VAL A 22 -10.456 -2.232 0.457 1.00 0.49 C ATOM 313 O VAL A 22 -11.151 -3.229 0.274 1.00 0.56 O ATOM 314 CB VAL A 22 -9.842 -0.772 -1.534 1.00 0.65 C ATOM 315 CG1 VAL A 22 -9.988 -1.943 -2.515 1.00 0.80 C ATOM 316 CG2 VAL A 22 -10.131 0.515 -2.322 1.00 0.72 C ATOM 0 H VAL A 22 -9.914 0.833 0.404 1.00 0.48 H new ATOM 0 HA VAL A 22 -11.776 -1.034 -0.698 1.00 0.55 H new ATOM 0 HB VAL A 22 -8.833 -0.723 -1.124 1.00 0.65 H new ATOM 0 HG11 VAL A 22 -9.328 -1.787 -3.368 1.00 0.80 H new ATOM 0 HG12 VAL A 22 -9.720 -2.873 -2.014 1.00 0.80 H new ATOM 0 HG13 VAL A 22 -11.020 -2.002 -2.861 1.00 0.80 H new ATOM 0 HG21 VAL A 22 -9.450 0.583 -3.171 1.00 0.72 H new ATOM 0 HG22 VAL A 22 -11.160 0.498 -2.682 1.00 0.72 H new ATOM 0 HG23 VAL A 22 -9.988 1.379 -1.673 1.00 0.72 H new ATOM 326 N ASP A 23 -9.461 -2.207 1.346 1.00 0.42 N ATOM 327 CA ASP A 23 -9.187 -3.345 2.219 1.00 0.43 C ATOM 328 C ASP A 23 -10.397 -3.670 3.088 1.00 0.40 C ATOM 329 O ASP A 23 -10.622 -4.819 3.466 1.00 0.45 O ATOM 330 CB ASP A 23 -7.959 -3.072 3.100 1.00 0.50 C ATOM 331 CG ASP A 23 -7.250 -4.375 3.471 1.00 0.84 C ATOM 332 OD1 ASP A 23 -6.450 -4.830 2.628 1.00 1.57 O ATOM 333 OD2 ASP A 23 -7.505 -4.917 4.572 1.00 2.16 O ATOM 0 H ASP A 23 -8.835 -1.413 1.479 1.00 0.42 H new ATOM 0 HA ASP A 23 -8.976 -4.207 1.586 1.00 0.43 H new ATOM 0 HB2 ASP A 23 -7.267 -2.415 2.573 1.00 0.50 H new ATOM 0 HB3 ASP A 23 -8.266 -2.550 4.006 1.00 0.50 H new ATOM 692 N ASP A 46 4.315 -11.746 5.237 1.00 0.72 N ATOM 693 CA ASP A 46 5.530 -11.898 4.433 1.00 0.66 C ATOM 694 C ASP A 46 5.877 -10.521 3.865 1.00 0.50 C ATOM 695 O ASP A 46 6.830 -9.875 4.286 1.00 0.45 O ATOM 696 CB ASP A 46 5.290 -12.894 3.292 1.00 0.73 C ATOM 697 CG ASP A 46 6.384 -12.796 2.227 1.00 1.44 C ATOM 698 OD1 ASP A 46 7.541 -13.121 2.561 1.00 1.92 O ATOM 699 OD2 ASP A 46 6.043 -12.368 1.101 1.00 2.75 O ATOM 0 HA ASP A 46 6.348 -12.280 5.044 1.00 0.66 H new ATOM 0 HB2 ASP A 46 5.259 -13.907 3.692 1.00 0.73 H new ATOM 0 HB3 ASP A 46 4.319 -12.701 2.837 1.00 0.73 H new ATOM 704 N ILE A 47 5.013 -10.026 2.981 1.00 0.45 N ATOM 705 CA ILE A 47 5.123 -8.741 2.301 1.00 0.37 C ATOM 706 C ILE A 47 5.288 -7.620 3.337 1.00 0.31 C ATOM 707 O ILE A 47 6.248 -6.857 3.331 1.00 0.33 O ATOM 708 CB ILE A 47 3.863 -8.575 1.422 1.00 0.36 C ATOM 709 CG1 ILE A 47 3.715 -9.690 0.373 1.00 0.46 C ATOM 710 CG2 ILE A 47 3.811 -7.203 0.750 1.00 0.35 C ATOM 711 CD1 ILE A 47 4.478 -9.374 -0.904 1.00 0.49 C ATOM 0 H ILE A 47 4.175 -10.538 2.707 1.00 0.45 H new ATOM 0 HA ILE A 47 6.002 -8.692 1.659 1.00 0.37 H new ATOM 0 HB ILE A 47 3.017 -8.655 2.105 1.00 0.36 H new ATOM 0 HG12 ILE A 47 4.078 -10.630 0.789 1.00 0.46 H new ATOM 0 HG13 ILE A 47 2.660 -9.831 0.140 1.00 0.46 H new ATOM 0 HG21 ILE A 47 2.909 -7.130 0.142 1.00 0.35 H new ATOM 0 HG22 ILE A 47 3.799 -6.424 1.513 1.00 0.35 H new ATOM 0 HG23 ILE A 47 4.688 -7.075 0.115 1.00 0.35 H new ATOM 0 HD11 ILE A 47 4.346 -10.188 -1.617 1.00 0.49 H new ATOM 0 HD12 ILE A 47 4.098 -8.448 -1.335 1.00 0.49 H new ATOM 0 HD13 ILE A 47 5.538 -9.260 -0.676 1.00 0.49 H new ATOM 723 N PHE A 48 4.351 -7.521 4.280 1.00 0.29 N ATOM 724 CA PHE A 48 4.471 -6.550 5.359 1.00 0.28 C ATOM 725 C PHE A 48 5.701 -6.805 6.231 1.00 0.29 C ATOM 726 O PHE A 48 6.189 -5.893 6.887 1.00 0.35 O ATOM 727 CB PHE A 48 3.200 -6.580 6.212 1.00 0.32 C ATOM 728 CG PHE A 48 3.291 -5.736 7.469 1.00 0.31 C ATOM 729 CD1 PHE A 48 3.602 -4.373 7.359 1.00 0.28 C ATOM 730 CD2 PHE A 48 3.134 -6.311 8.743 1.00 0.36 C ATOM 731 CE1 PHE A 48 3.764 -3.585 8.505 1.00 0.31 C ATOM 732 CE2 PHE A 48 3.227 -5.506 9.895 1.00 0.38 C ATOM 733 CZ PHE A 48 3.560 -4.145 9.777 1.00 0.35 C ATOM 0 H PHE A 48 3.510 -8.097 4.316 1.00 0.29 H new ATOM 0 HA PHE A 48 4.596 -5.564 4.912 1.00 0.28 H new ATOM 0 HB2 PHE A 48 2.361 -6.231 5.610 1.00 0.32 H new ATOM 0 HB3 PHE A 48 2.985 -7.611 6.492 1.00 0.32 H new ATOM 0 HD1 PHE A 48 3.718 -3.927 6.382 1.00 0.28 H new ATOM 0 HD2 PHE A 48 2.942 -7.370 8.838 1.00 0.36 H new ATOM 0 HE1 PHE A 48 4.046 -2.547 8.411 1.00 0.31 H new ATOM 0 HE2 PHE A 48 3.043 -5.934 10.869 1.00 0.38 H new ATOM 0 HZ PHE A 48 3.659 -3.532 10.661 1.00 0.35 H new ATOM 743 N LYS A 49 6.203 -8.034 6.318 1.00 0.34 N ATOM 744 CA LYS A 49 7.344 -8.265 7.183 1.00 0.37 C ATOM 745 C LYS A 49 8.600 -7.618 6.610 1.00 0.36 C ATOM 746 O LYS A 49 9.332 -6.976 7.357 1.00 0.40 O ATOM 747 CB LYS A 49 7.565 -9.760 7.444 1.00 0.46 C ATOM 748 CG LYS A 49 6.416 -10.433 8.194 1.00 0.99 C ATOM 749 CD LYS A 49 6.270 -9.896 9.623 1.00 0.89 C ATOM 750 CE LYS A 49 5.231 -8.772 9.685 1.00 0.72 C ATOM 751 NZ LYS A 49 5.141 -8.196 11.041 1.00 0.98 N ATOM 0 H LYS A 49 5.852 -8.852 5.820 1.00 0.34 H new ATOM 0 HA LYS A 49 7.127 -7.797 8.143 1.00 0.37 H new ATOM 0 HB2 LYS A 49 7.711 -10.268 6.491 1.00 0.46 H new ATOM 0 HB3 LYS A 49 8.484 -9.887 8.017 1.00 0.46 H new ATOM 0 HG2 LYS A 49 5.485 -10.273 7.650 1.00 0.99 H new ATOM 0 HG3 LYS A 49 6.586 -11.509 8.227 1.00 0.99 H new ATOM 0 HD2 LYS A 49 5.975 -10.705 10.291 1.00 0.89 H new ATOM 0 HD3 LYS A 49 7.233 -9.526 9.976 1.00 0.89 H new ATOM 0 HE2 LYS A 49 5.495 -7.990 8.973 1.00 0.72 H new ATOM 0 HE3 LYS A 49 4.256 -9.158 9.387 1.00 0.72 H new ATOM 0 HZ1 LYS A 49 4.588 -7.316 11.008 1.00 0.98 H new ATOM 0 HZ2 LYS A 49 4.674 -8.874 11.676 1.00 0.98 H new ATOM 0 HZ3 LYS A 49 6.097 -7.991 11.395 1.00 0.98 H new ATOM 765 N GLU A 50 8.872 -7.814 5.321 1.00 0.35 N ATOM 766 CA GLU A 50 10.090 -7.294 4.715 1.00 0.38 C ATOM 767 C GLU A 50 9.834 -5.882 4.189 1.00 0.35 C ATOM 768 O GLU A 50 10.462 -4.914 4.614 1.00 0.39 O ATOM 769 CB GLU A 50 10.549 -8.255 3.607 1.00 0.45 C ATOM 770 CG GLU A 50 11.936 -7.901 3.055 1.00 1.43 C ATOM 771 CD GLU A 50 13.035 -8.077 4.105 1.00 1.53 C ATOM 772 OE1 GLU A 50 13.191 -9.221 4.586 1.00 1.92 O ATOM 773 OE2 GLU A 50 13.704 -7.067 4.417 1.00 2.48 O ATOM 0 H GLU A 50 8.266 -8.327 4.681 1.00 0.35 H new ATOM 0 HA GLU A 50 10.890 -7.228 5.452 1.00 0.38 H new ATOM 0 HB2 GLU A 50 10.567 -9.272 3.998 1.00 0.45 H new ATOM 0 HB3 GLU A 50 9.824 -8.239 2.794 1.00 0.45 H new ATOM 0 HG2 GLU A 50 12.154 -8.531 2.193 1.00 1.43 H new ATOM 0 HG3 GLU A 50 11.933 -6.869 2.703 1.00 1.43 H new ATOM 780 N GLU A 51 8.895 -5.739 3.253 1.00 0.32 N ATOM 781 CA GLU A 51 8.673 -4.448 2.616 1.00 0.29 C ATOM 782 C GLU A 51 8.019 -3.470 3.591 1.00 0.27 C ATOM 783 O GLU A 51 8.224 -2.256 3.492 1.00 0.29 O ATOM 784 CB GLU A 51 7.856 -4.597 1.332 1.00 0.34 C ATOM 785 CG GLU A 51 8.681 -5.244 0.208 1.00 0.90 C ATOM 786 CD GLU A 51 8.905 -6.747 0.344 1.00 0.97 C ATOM 787 OE1 GLU A 51 8.008 -7.437 0.878 1.00 2.61 O ATOM 788 OE2 GLU A 51 9.936 -7.213 -0.189 1.00 1.84 O ATOM 0 H GLU A 51 8.287 -6.490 2.926 1.00 0.32 H new ATOM 0 HA GLU A 51 9.642 -4.037 2.334 1.00 0.29 H new ATOM 0 HB2 GLU A 51 6.972 -5.203 1.531 1.00 0.34 H new ATOM 0 HB3 GLU A 51 7.504 -3.617 1.008 1.00 0.34 H new ATOM 0 HG2 GLU A 51 8.182 -5.052 -0.742 1.00 0.90 H new ATOM 0 HG3 GLU A 51 9.652 -4.751 0.163 1.00 0.90 H new ATOM 795 N GLY A 52 7.269 -3.976 4.573 1.00 0.28 N ATOM 796 CA GLY A 52 6.731 -3.197 5.669 1.00 0.30 C ATOM 797 C GLY A 52 7.768 -2.753 6.703 1.00 0.31 C ATOM 798 O GLY A 52 7.500 -2.729 7.902 1.00 0.36 O ATOM 0 H GLY A 52 7.018 -4.964 4.621 1.00 0.28 H new ATOM 0 HA2 GLY A 52 6.240 -2.313 5.263 1.00 0.30 H new ATOM 0 HA3 GLY A 52 5.963 -3.784 6.173 1.00 0.30 H new ATOM 802 N SER A 53 8.936 -2.302 6.250 1.00 0.30 N ATOM 803 CA SER A 53 9.738 -1.333 6.973 1.00 0.34 C ATOM 804 C SER A 53 10.564 -0.520 5.972 1.00 0.34 C ATOM 805 O SER A 53 11.688 -0.130 6.283 1.00 0.48 O ATOM 806 CB SER A 53 10.609 -2.066 8.003 1.00 0.48 C ATOM 807 OG SER A 53 11.322 -1.153 8.817 1.00 2.05 O ATOM 0 H SER A 53 9.349 -2.603 5.367 1.00 0.30 H new ATOM 0 HA SER A 53 9.107 -0.633 7.521 1.00 0.34 H new ATOM 0 HB2 SER A 53 9.980 -2.700 8.628 1.00 0.48 H new ATOM 0 HB3 SER A 53 11.311 -2.722 7.488 1.00 0.48 H new ATOM 0 HG SER A 53 11.720 -0.455 8.255 1.00 2.05 H new ATOM 813 N ASN A 54 10.015 -0.257 4.779 1.00 0.29 N ATOM 814 CA ASN A 54 10.764 0.362 3.690 1.00 0.34 C ATOM 815 C ASN A 54 10.005 1.512 3.051 1.00 0.42 C ATOM 816 O ASN A 54 10.578 2.571 2.826 1.00 0.61 O ATOM 817 CB ASN A 54 11.131 -0.692 2.624 1.00 0.40 C ATOM 818 CG ASN A 54 12.628 -0.963 2.561 1.00 0.83 C ATOM 819 OD1 ASN A 54 13.442 -0.071 2.757 1.00 1.44 O ATOM 820 ND2 ASN A 54 13.017 -2.196 2.262 1.00 1.78 N ATOM 0 H ASN A 54 9.044 -0.468 4.547 1.00 0.29 H new ATOM 0 HA ASN A 54 11.677 0.774 4.120 1.00 0.34 H new ATOM 0 HB2 ASN A 54 10.606 -1.622 2.842 1.00 0.40 H new ATOM 0 HB3 ASN A 54 10.785 -0.352 1.648 1.00 0.40 H new ATOM 0 HD21 ASN A 54 14.011 -2.414 2.192 1.00 1.78 H new ATOM 0 HD22 ASN A 54 12.322 -2.925 2.102 1.00 1.78 H new ATOM 827 N LEU A 55 8.725 1.311 2.726 1.00 0.31 N ATOM 828 CA LEU A 55 7.982 2.312 1.958 1.00 0.31 C ATOM 829 C LEU A 55 7.938 3.653 2.686 1.00 0.35 C ATOM 830 O LEU A 55 7.925 4.710 2.064 1.00 0.42 O ATOM 831 CB LEU A 55 6.545 1.853 1.676 1.00 0.29 C ATOM 832 CG LEU A 55 6.448 0.460 1.052 1.00 0.30 C ATOM 833 CD1 LEU A 55 5.001 0.208 0.622 1.00 0.34 C ATOM 834 CD2 LEU A 55 7.370 0.344 -0.157 1.00 0.35 C ATOM 0 H LEU A 55 8.190 0.480 2.977 1.00 0.31 H new ATOM 0 HA LEU A 55 8.511 2.433 1.013 1.00 0.31 H new ATOM 0 HB2 LEU A 55 5.982 1.862 2.609 1.00 0.29 H new ATOM 0 HB3 LEU A 55 6.069 2.572 1.010 1.00 0.29 H new ATOM 0 HG LEU A 55 6.755 -0.282 1.789 1.00 0.30 H new ATOM 0 HD11 LEU A 55 4.921 -0.783 0.176 1.00 0.34 H new ATOM 0 HD12 LEU A 55 4.347 0.268 1.492 1.00 0.34 H new ATOM 0 HD13 LEU A 55 4.702 0.960 -0.108 1.00 0.34 H new ATOM 0 HD21 LEU A 55 7.285 -0.655 -0.585 1.00 0.35 H new ATOM 0 HD22 LEU A 55 7.085 1.085 -0.904 1.00 0.35 H new ATOM 0 HD23 LEU A 55 8.400 0.519 0.153 1.00 0.35 H new ATOM 846 N THR A 56 7.825 3.589 4.010 1.00 0.34 N ATOM 847 CA THR A 56 7.679 4.736 4.896 1.00 0.40 C ATOM 848 C THR A 56 7.647 4.198 6.328 1.00 0.31 C ATOM 849 O THR A 56 7.554 2.987 6.531 1.00 0.28 O ATOM 850 CB THR A 56 6.451 5.601 4.514 1.00 0.50 C ATOM 851 OG1 THR A 56 6.037 6.427 5.587 1.00 0.64 O ATOM 852 CG2 THR A 56 5.228 4.803 4.074 1.00 0.45 C ATOM 0 H THR A 56 7.833 2.701 4.513 1.00 0.34 H new ATOM 0 HA THR A 56 8.521 5.422 4.800 1.00 0.40 H new ATOM 0 HB THR A 56 6.808 6.189 3.669 1.00 0.50 H new ATOM 0 HG1 THR A 56 5.262 6.959 5.310 1.00 0.64 H new ATOM 0 HG21 THR A 56 4.417 5.488 3.826 1.00 0.45 H new ATOM 0 HG22 THR A 56 5.479 4.205 3.198 1.00 0.45 H new ATOM 0 HG23 THR A 56 4.912 4.145 4.884 1.00 0.45 H new ATOM 860 N SER A 57 7.687 5.077 7.333 1.00 0.37 N ATOM 861 CA SER A 57 7.427 4.675 8.709 1.00 0.34 C ATOM 862 C SER A 57 5.995 4.160 8.864 1.00 0.34 C ATOM 863 O SER A 57 5.777 3.217 9.617 1.00 0.36 O ATOM 864 CB SER A 57 7.715 5.831 9.665 1.00 0.40 C ATOM 865 OG SER A 57 9.113 6.005 9.770 1.00 1.00 O ATOM 0 H SER A 57 7.897 6.068 7.215 1.00 0.37 H new ATOM 0 HA SER A 57 8.098 3.855 8.965 1.00 0.34 H new ATOM 0 HB2 SER A 57 7.248 6.746 9.300 1.00 0.40 H new ATOM 0 HB3 SER A 57 7.287 5.624 10.646 1.00 0.40 H new ATOM 0 HG SER A 57 9.305 6.747 10.381 1.00 1.00 H new ATOM 871 N TYR A 58 5.021 4.704 8.122 1.00 0.41 N ATOM 872 CA TYR A 58 3.679 4.114 8.095 1.00 0.52 C ATOM 873 C TYR A 58 3.690 2.726 7.455 1.00 0.50 C ATOM 874 O TYR A 58 2.787 1.928 7.671 1.00 0.74 O ATOM 875 CB TYR A 58 2.682 5.005 7.339 1.00 0.71 C ATOM 876 CG TYR A 58 1.888 5.966 8.197 1.00 0.72 C ATOM 877 CD1 TYR A 58 1.275 5.501 9.370 1.00 0.83 C ATOM 878 CD2 TYR A 58 1.677 7.293 7.779 1.00 0.78 C ATOM 879 CE1 TYR A 58 0.490 6.350 10.159 1.00 0.98 C ATOM 880 CE2 TYR A 58 0.881 8.156 8.556 1.00 0.91 C ATOM 881 CZ TYR A 58 0.287 7.687 9.756 1.00 1.01 C ATOM 882 OH TYR A 58 -0.489 8.513 10.514 1.00 1.21 O ATOM 0 H TYR A 58 5.134 5.536 7.543 1.00 0.41 H new ATOM 0 HA TYR A 58 3.361 4.027 9.134 1.00 0.52 H new ATOM 0 HB2 TYR A 58 3.229 5.579 6.591 1.00 0.71 H new ATOM 0 HB3 TYR A 58 1.984 4.364 6.801 1.00 0.71 H new ATOM 0 HD1 TYR A 58 1.411 4.472 9.669 1.00 0.83 H new ATOM 0 HD2 TYR A 58 2.125 7.649 6.863 1.00 0.78 H new ATOM 0 HE1 TYR A 58 0.042 5.984 11.071 1.00 0.98 H new ATOM 0 HE2 TYR A 58 0.722 9.176 8.238 1.00 0.91 H new ATOM 0 HH TYR A 58 -0.526 9.400 10.098 1.00 1.21 H new ATOM 892 N GLY A 59 4.727 2.404 6.687 1.00 0.35 N ATOM 893 CA GLY A 59 4.896 1.075 6.150 1.00 0.40 C ATOM 894 C GLY A 59 5.225 0.073 7.247 1.00 0.36 C ATOM 895 O GLY A 59 5.220 -1.116 6.974 1.00 0.42 O ATOM 0 H GLY A 59 5.464 3.059 6.426 1.00 0.35 H new ATOM 0 HA2 GLY A 59 3.984 0.769 5.637 1.00 0.40 H new ATOM 0 HA3 GLY A 59 5.694 1.079 5.407 1.00 0.40 H new ATOM 899 N ARG A 60 5.512 0.519 8.472 1.00 0.33 N ATOM 900 CA ARG A 60 5.954 -0.349 9.552 1.00 0.34 C ATOM 901 C ARG A 60 4.969 -0.386 10.717 1.00 0.36 C ATOM 902 O ARG A 60 5.156 -1.179 11.635 1.00 0.43 O ATOM 903 CB ARG A 60 7.306 0.172 10.048 1.00 0.38 C ATOM 904 CG ARG A 60 8.122 -0.884 10.805 1.00 0.44 C ATOM 905 CD ARG A 60 9.432 -0.278 11.307 1.00 1.30 C ATOM 906 NE ARG A 60 10.245 -1.285 12.004 1.00 1.60 N ATOM 907 CZ ARG A 60 11.471 -1.076 12.496 1.00 2.69 C ATOM 908 NH1 ARG A 60 12.038 0.124 12.385 1.00 3.68 N ATOM 909 NH2 ARG A 60 12.124 -2.066 13.109 1.00 3.03 N ATOM 0 H ARG A 60 5.442 1.501 8.739 1.00 0.33 H new ATOM 0 HA ARG A 60 6.028 -1.366 9.168 1.00 0.34 H new ATOM 0 HB2 ARG A 60 7.886 0.527 9.196 1.00 0.38 H new ATOM 0 HB3 ARG A 60 7.140 1.029 10.700 1.00 0.38 H new ATOM 0 HG2 ARG A 60 7.544 -1.267 11.646 1.00 0.44 H new ATOM 0 HG3 ARG A 60 8.331 -1.730 10.151 1.00 0.44 H new ATOM 0 HD2 ARG A 60 9.994 0.130 10.467 1.00 1.30 H new ATOM 0 HD3 ARG A 60 9.218 0.552 11.981 1.00 1.30 H new ATOM 0 HE ARG A 60 9.843 -2.215 12.122 1.00 1.60 H new ATOM 0 HH11 ARG A 60 11.537 0.884 11.925 1.00 3.68 H new ATOM 0 HH12 ARG A 60 12.973 0.283 12.760 1.00 3.68 H new ATOM 0 HH21 ARG A 60 11.688 -2.983 13.203 1.00 3.03 H new ATOM 0 HH22 ARG A 60 13.059 -1.905 13.484 1.00 3.03 H new ATOM 923 N THR A 61 3.984 0.513 10.737 1.00 0.39 N ATOM 924 CA THR A 61 3.003 0.600 11.813 1.00 0.51 C ATOM 925 C THR A 61 2.025 -0.577 11.718 1.00 0.62 C ATOM 926 O THR A 61 2.434 -1.734 11.761 1.00 1.12 O ATOM 927 CB THR A 61 2.294 1.962 11.761 1.00 0.58 C ATOM 928 OG1 THR A 61 1.813 2.170 10.466 1.00 0.79 O ATOM 929 CG2 THR A 61 3.208 3.130 12.095 1.00 0.82 C ATOM 0 H THR A 61 3.846 1.205 10.000 1.00 0.39 H new ATOM 0 HA THR A 61 3.499 0.531 12.781 1.00 0.51 H new ATOM 0 HB THR A 61 1.499 1.928 12.506 1.00 0.58 H new ATOM 0 HG1 THR A 61 0.928 2.589 10.509 1.00 0.79 H new ATOM 0 HG21 THR A 61 2.644 4.061 12.040 1.00 0.82 H new ATOM 0 HG22 THR A 61 3.604 3.005 13.103 1.00 0.82 H new ATOM 0 HG23 THR A 61 4.032 3.162 11.382 1.00 0.82 H new ATOM 937 N ASN A 62 0.716 -0.330 11.626 1.00 0.39 N ATOM 938 CA ASN A 62 -0.200 -1.445 11.475 1.00 0.41 C ATOM 939 C ASN A 62 -0.108 -1.923 10.029 1.00 0.39 C ATOM 940 O ASN A 62 0.097 -1.112 9.127 1.00 0.40 O ATOM 941 CB ASN A 62 -1.631 -1.027 11.851 1.00 0.46 C ATOM 942 CG ASN A 62 -2.370 -2.180 12.516 1.00 1.00 C ATOM 943 OD1 ASN A 62 -1.799 -2.908 13.315 1.00 1.53 O ATOM 944 ND2 ASN A 62 -3.644 -2.380 12.209 1.00 1.98 N ATOM 0 H ASN A 62 0.287 0.595 11.653 1.00 0.39 H new ATOM 0 HA ASN A 62 0.068 -2.260 12.147 1.00 0.41 H new ATOM 0 HB2 ASN A 62 -1.600 -0.171 12.525 1.00 0.46 H new ATOM 0 HB3 ASN A 62 -2.169 -0.710 10.958 1.00 0.46 H new ATOM 0 HD21 ASN A 62 -4.158 -3.148 12.641 1.00 1.98 H new ATOM 0 HD22 ASN A 62 -4.110 -1.766 11.541 1.00 1.98 H new ATOM 951 N GLU A 63 -0.318 -3.216 9.775 1.00 0.40 N ATOM 952 CA GLU A 63 -0.272 -3.745 8.412 1.00 0.40 C ATOM 953 C GLU A 63 -1.278 -3.007 7.520 1.00 0.41 C ATOM 954 O GLU A 63 -1.041 -2.766 6.342 1.00 0.46 O ATOM 955 CB GLU A 63 -0.560 -5.249 8.433 1.00 0.43 C ATOM 956 CG GLU A 63 -0.203 -5.899 7.090 1.00 0.69 C ATOM 957 CD GLU A 63 -1.318 -6.796 6.564 1.00 1.69 C ATOM 958 OE1 GLU A 63 -2.254 -6.268 5.926 1.00 2.86 O ATOM 959 OE2 GLU A 63 -1.214 -8.022 6.774 1.00 2.37 O ATOM 0 H GLU A 63 -0.521 -3.913 10.492 1.00 0.40 H new ATOM 0 HA GLU A 63 0.724 -3.587 7.998 1.00 0.40 H new ATOM 0 HB2 GLU A 63 0.012 -5.721 9.232 1.00 0.43 H new ATOM 0 HB3 GLU A 63 -1.614 -5.417 8.653 1.00 0.43 H new ATOM 0 HG2 GLU A 63 0.009 -5.120 6.357 1.00 0.69 H new ATOM 0 HG3 GLU A 63 0.708 -6.486 7.204 1.00 0.69 H new ATOM 966 N ALA A 64 -2.403 -2.599 8.105 1.00 0.39 N ATOM 967 CA ALA A 64 -3.427 -1.846 7.407 1.00 0.39 C ATOM 968 C ALA A 64 -2.907 -0.512 6.860 1.00 0.37 C ATOM 969 O ALA A 64 -3.357 -0.045 5.815 1.00 0.39 O ATOM 970 CB ALA A 64 -4.603 -1.650 8.358 1.00 0.42 C ATOM 0 H ALA A 64 -2.625 -2.786 9.083 1.00 0.39 H new ATOM 0 HA ALA A 64 -3.749 -2.408 6.530 1.00 0.39 H new ATOM 0 HB1 ALA A 64 -5.388 -1.085 7.855 1.00 0.42 H new ATOM 0 HB2 ALA A 64 -4.993 -2.622 8.660 1.00 0.42 H new ATOM 0 HB3 ALA A 64 -4.270 -1.102 9.240 1.00 0.42 H new ATOM 976 N GLU A 65 -1.991 0.134 7.577 1.00 0.37 N ATOM 977 CA GLU A 65 -1.406 1.390 7.137 1.00 0.37 C ATOM 978 C GLU A 65 -0.384 1.137 6.046 1.00 0.35 C ATOM 979 O GLU A 65 -0.370 1.857 5.058 1.00 0.40 O ATOM 980 CB GLU A 65 -0.759 2.133 8.298 1.00 0.41 C ATOM 981 CG GLU A 65 -1.720 2.191 9.483 1.00 0.53 C ATOM 982 CD GLU A 65 -1.482 3.450 10.299 1.00 0.86 C ATOM 983 OE1 GLU A 65 -0.611 3.384 11.197 1.00 2.14 O ATOM 984 OE2 GLU A 65 -2.140 4.460 9.969 1.00 1.31 O ATOM 0 H GLU A 65 -1.637 -0.199 8.474 1.00 0.37 H new ATOM 0 HA GLU A 65 -2.207 2.014 6.740 1.00 0.37 H new ATOM 0 HB2 GLU A 65 0.163 1.632 8.592 1.00 0.41 H new ATOM 0 HB3 GLU A 65 -0.489 3.143 7.989 1.00 0.41 H new ATOM 0 HG2 GLU A 65 -2.749 2.171 9.125 1.00 0.53 H new ATOM 0 HG3 GLU A 65 -1.584 1.311 10.112 1.00 0.53 H new ATOM 991 N PHE A 66 0.442 0.103 6.205 1.00 0.33 N ATOM 992 CA PHE A 66 1.351 -0.371 5.175 1.00 0.32 C ATOM 993 C PHE A 66 0.629 -0.546 3.839 1.00 0.32 C ATOM 994 O PHE A 66 1.051 0.007 2.824 1.00 0.34 O ATOM 995 CB PHE A 66 2.004 -1.660 5.680 1.00 0.34 C ATOM 996 CG PHE A 66 2.688 -2.461 4.605 1.00 0.29 C ATOM 997 CD1 PHE A 66 3.998 -2.140 4.231 1.00 0.28 C ATOM 998 CD2 PHE A 66 2.023 -3.533 3.985 1.00 0.30 C ATOM 999 CE1 PHE A 66 4.632 -2.850 3.210 1.00 0.27 C ATOM 1000 CE2 PHE A 66 2.678 -4.283 2.997 1.00 0.30 C ATOM 1001 CZ PHE A 66 3.991 -3.946 2.620 1.00 0.27 C ATOM 0 H PHE A 66 0.495 -0.435 7.070 1.00 0.33 H new ATOM 0 HA PHE A 66 2.133 0.364 4.983 1.00 0.32 H new ATOM 0 HB2 PHE A 66 2.733 -1.408 6.451 1.00 0.34 H new ATOM 0 HB3 PHE A 66 1.242 -2.280 6.152 1.00 0.34 H new ATOM 0 HD1 PHE A 66 4.520 -1.340 4.734 1.00 0.28 H new ATOM 0 HD2 PHE A 66 1.010 -3.779 4.269 1.00 0.30 H new ATOM 0 HE1 PHE A 66 5.615 -2.554 2.876 1.00 0.27 H new ATOM 0 HE2 PHE A 66 2.176 -5.116 2.527 1.00 0.30 H new ATOM 0 HZ PHE A 66 4.505 -4.534 1.874 1.00 0.27 H new ATOM 1011 N PHE A 67 -0.463 -1.305 3.832 1.00 0.34 N ATOM 1012 CA PHE A 67 -1.245 -1.556 2.634 1.00 0.34 C ATOM 1013 C PHE A 67 -1.816 -0.244 2.081 1.00 0.30 C ATOM 1014 O PHE A 67 -1.759 0.013 0.880 1.00 0.31 O ATOM 1015 CB PHE A 67 -2.353 -2.558 2.981 1.00 0.39 C ATOM 1016 CG PHE A 67 -3.255 -2.878 1.810 1.00 0.40 C ATOM 1017 CD1 PHE A 67 -2.916 -3.918 0.925 1.00 0.47 C ATOM 1018 CD2 PHE A 67 -4.422 -2.122 1.599 1.00 0.39 C ATOM 1019 CE1 PHE A 67 -3.747 -4.209 -0.169 1.00 0.51 C ATOM 1020 CE2 PHE A 67 -5.251 -2.413 0.500 1.00 0.45 C ATOM 1021 CZ PHE A 67 -4.915 -3.457 -0.381 1.00 0.50 C ATOM 0 H PHE A 67 -0.830 -1.765 4.666 1.00 0.34 H new ATOM 0 HA PHE A 67 -0.615 -1.980 1.852 1.00 0.34 H new ATOM 0 HB2 PHE A 67 -1.899 -3.480 3.344 1.00 0.39 H new ATOM 0 HB3 PHE A 67 -2.955 -2.156 3.796 1.00 0.39 H new ATOM 0 HD1 PHE A 67 -2.016 -4.493 1.087 1.00 0.47 H new ATOM 0 HD2 PHE A 67 -4.681 -1.322 2.277 1.00 0.39 H new ATOM 0 HE1 PHE A 67 -3.489 -5.010 -0.846 1.00 0.51 H new ATOM 0 HE2 PHE A 67 -6.147 -1.834 0.332 1.00 0.45 H new ATOM 0 HZ PHE A 67 -5.555 -3.681 -1.221 1.00 0.50 H new ATOM 1031 N ALA A 68 -2.384 0.598 2.945 1.00 0.28 N ATOM 1032 CA ALA A 68 -3.011 1.843 2.529 1.00 0.28 C ATOM 1033 C ALA A 68 -2.018 2.789 1.832 1.00 0.27 C ATOM 1034 O ALA A 68 -2.293 3.312 0.751 1.00 0.29 O ATOM 1035 CB ALA A 68 -3.652 2.463 3.768 1.00 0.28 C ATOM 0 H ALA A 68 -2.420 0.432 3.951 1.00 0.28 H new ATOM 0 HA ALA A 68 -3.777 1.650 1.777 1.00 0.28 H new ATOM 0 HB1 ALA A 68 -4.135 3.402 3.497 1.00 0.28 H new ATOM 0 HB2 ALA A 68 -4.395 1.777 4.175 1.00 0.28 H new ATOM 0 HB3 ALA A 68 -2.884 2.653 4.518 1.00 0.28 H new ATOM 1041 N GLU A 69 -0.843 2.999 2.430 1.00 0.29 N ATOM 1042 CA GLU A 69 0.257 3.734 1.818 1.00 0.32 C ATOM 1043 C GLU A 69 0.649 3.085 0.496 1.00 0.27 C ATOM 1044 O GLU A 69 0.933 3.785 -0.472 1.00 0.29 O ATOM 1045 CB GLU A 69 1.508 3.727 2.713 1.00 0.56 C ATOM 1046 CG GLU A 69 1.431 4.588 3.974 1.00 1.39 C ATOM 1047 CD GLU A 69 1.546 6.088 3.695 1.00 3.05 C ATOM 1048 OE1 GLU A 69 0.789 6.579 2.824 1.00 4.15 O ATOM 1049 OE2 GLU A 69 2.299 6.761 4.432 1.00 3.93 O ATOM 0 H GLU A 69 -0.630 2.657 3.367 1.00 0.29 H new ATOM 0 HA GLU A 69 -0.089 4.757 1.671 1.00 0.32 H new ATOM 0 HB2 GLU A 69 1.713 2.699 3.010 1.00 0.56 H new ATOM 0 HB3 GLU A 69 2.358 4.062 2.119 1.00 0.56 H new ATOM 0 HG2 GLU A 69 0.486 4.392 4.481 1.00 1.39 H new ATOM 0 HG3 GLU A 69 2.227 4.291 4.657 1.00 1.39 H new ATOM 1056 N ALA A 70 0.699 1.752 0.435 1.00 0.27 N ATOM 1057 CA ALA A 70 1.068 1.082 -0.798 1.00 0.29 C ATOM 1058 C ALA A 70 0.117 1.500 -1.919 1.00 0.29 C ATOM 1059 O ALA A 70 0.591 1.841 -2.994 1.00 0.32 O ATOM 1060 CB ALA A 70 1.130 -0.435 -0.613 1.00 0.32 C ATOM 0 H ALA A 70 0.491 1.130 1.216 1.00 0.27 H new ATOM 0 HA ALA A 70 2.074 1.391 -1.083 1.00 0.29 H new ATOM 0 HB1 ALA A 70 1.409 -0.905 -1.556 1.00 0.32 H new ATOM 0 HB2 ALA A 70 1.872 -0.679 0.148 1.00 0.32 H new ATOM 0 HB3 ALA A 70 0.153 -0.803 -0.299 1.00 0.32 H new ATOM 1066 N PHE A 71 -1.199 1.534 -1.679 1.00 0.30 N ATOM 1067 CA PHE A 71 -2.183 2.028 -2.645 1.00 0.33 C ATOM 1068 C PHE A 71 -1.878 3.449 -3.093 1.00 0.32 C ATOM 1069 O PHE A 71 -1.855 3.709 -4.295 1.00 0.35 O ATOM 1070 CB PHE A 71 -3.591 1.923 -2.058 1.00 0.39 C ATOM 1071 CG PHE A 71 -4.682 2.181 -3.078 1.00 0.68 C ATOM 1072 CD1 PHE A 71 -5.159 1.122 -3.870 1.00 1.82 C ATOM 1073 CD2 PHE A 71 -5.201 3.478 -3.254 1.00 1.77 C ATOM 1074 CE1 PHE A 71 -6.149 1.357 -4.840 1.00 2.15 C ATOM 1075 CE2 PHE A 71 -6.188 3.714 -4.226 1.00 2.24 C ATOM 1076 CZ PHE A 71 -6.661 2.653 -5.020 1.00 1.92 C ATOM 0 H PHE A 71 -1.612 1.217 -0.802 1.00 0.30 H new ATOM 0 HA PHE A 71 -2.125 1.400 -3.534 1.00 0.33 H new ATOM 0 HB2 PHE A 71 -3.727 0.929 -1.633 1.00 0.39 H new ATOM 0 HB3 PHE A 71 -3.691 2.636 -1.240 1.00 0.39 H new ATOM 0 HD1 PHE A 71 -4.764 0.126 -3.733 1.00 1.82 H new ATOM 0 HD2 PHE A 71 -4.840 4.292 -2.642 1.00 1.77 H new ATOM 0 HE1 PHE A 71 -6.516 0.542 -5.446 1.00 2.15 H new ATOM 0 HE2 PHE A 71 -6.583 4.710 -4.364 1.00 2.24 H new ATOM 0 HZ PHE A 71 -7.418 2.835 -5.768 1.00 1.92 H new ATOM 1086 N ARG A 72 -1.642 4.369 -2.153 1.00 0.30 N ATOM 1087 CA ARG A 72 -1.244 5.735 -2.488 1.00 0.31 C ATOM 1088 C ARG A 72 -0.118 5.689 -3.528 1.00 0.34 C ATOM 1089 O ARG A 72 -0.268 6.175 -4.648 1.00 0.45 O ATOM 1090 CB ARG A 72 -0.847 6.483 -1.202 1.00 0.32 C ATOM 1091 CG ARG A 72 -0.082 7.785 -1.474 1.00 0.44 C ATOM 1092 CD ARG A 72 0.527 8.362 -0.194 1.00 0.71 C ATOM 1093 NE ARG A 72 1.739 9.131 -0.522 1.00 1.01 N ATOM 1094 CZ ARG A 72 2.184 10.220 0.103 1.00 1.32 C ATOM 1095 NH1 ARG A 72 1.596 10.650 1.217 1.00 2.01 N ATOM 1096 NH2 ARG A 72 3.202 10.896 -0.420 1.00 2.10 N ATOM 0 H ARG A 72 -1.721 4.190 -1.152 1.00 0.30 H new ATOM 0 HA ARG A 72 -2.073 6.286 -2.933 1.00 0.31 H new ATOM 0 HB2 ARG A 72 -1.746 6.710 -0.629 1.00 0.32 H new ATOM 0 HB3 ARG A 72 -0.231 5.829 -0.584 1.00 0.32 H new ATOM 0 HG2 ARG A 72 0.709 7.598 -2.201 1.00 0.44 H new ATOM 0 HG3 ARG A 72 -0.756 8.517 -1.918 1.00 0.44 H new ATOM 0 HD2 ARG A 72 -0.198 9.004 0.307 1.00 0.71 H new ATOM 0 HD3 ARG A 72 0.772 7.557 0.498 1.00 0.71 H new ATOM 0 HE ARG A 72 2.295 8.795 -1.309 1.00 1.01 H new ATOM 0 HH11 ARG A 72 0.797 10.145 1.600 1.00 2.01 H new ATOM 0 HH12 ARG A 72 1.944 11.485 1.688 1.00 2.01 H new ATOM 0 HH21 ARG A 72 3.632 10.579 -1.289 1.00 2.10 H new ATOM 0 HH22 ARG A 72 3.553 11.732 0.048 1.00 2.10 H new ATOM 1110 N LEU A 73 1.001 5.082 -3.151 1.00 0.28 N ATOM 1111 CA LEU A 73 2.225 5.053 -3.936 1.00 0.27 C ATOM 1112 C LEU A 73 2.041 4.281 -5.230 1.00 0.34 C ATOM 1113 O LEU A 73 2.776 4.495 -6.184 1.00 0.55 O ATOM 1114 CB LEU A 73 3.364 4.466 -3.116 1.00 0.26 C ATOM 1115 CG LEU A 73 3.855 5.264 -1.886 1.00 0.22 C ATOM 1116 CD1 LEU A 73 5.262 5.849 -2.076 1.00 0.31 C ATOM 1117 CD2 LEU A 73 2.986 6.436 -1.443 1.00 0.26 C ATOM 0 H LEU A 73 1.082 4.583 -2.265 1.00 0.28 H new ATOM 0 HA LEU A 73 2.476 6.080 -4.202 1.00 0.27 H new ATOM 0 HB2 LEU A 73 3.055 3.479 -2.773 1.00 0.26 H new ATOM 0 HB3 LEU A 73 4.215 4.320 -3.782 1.00 0.26 H new ATOM 0 HG LEU A 73 3.820 4.491 -1.119 1.00 0.22 H new ATOM 0 HD11 LEU A 73 5.552 6.398 -1.180 1.00 0.31 H new ATOM 0 HD12 LEU A 73 5.972 5.040 -2.252 1.00 0.31 H new ATOM 0 HD13 LEU A 73 5.263 6.525 -2.931 1.00 0.31 H new ATOM 0 HD21 LEU A 73 3.436 6.914 -0.573 1.00 0.26 H new ATOM 0 HD22 LEU A 73 2.909 7.159 -2.255 1.00 0.26 H new ATOM 0 HD23 LEU A 73 1.991 6.074 -1.184 1.00 0.26 H new ATOM 1129 N MET A 74 1.067 3.382 -5.275 1.00 0.29 N ATOM 1130 CA MET A 74 0.776 2.593 -6.457 1.00 0.34 C ATOM 1131 C MET A 74 0.293 3.486 -7.597 1.00 0.32 C ATOM 1132 O MET A 74 0.647 3.266 -8.758 1.00 0.36 O ATOM 1133 CB MET A 74 -0.246 1.502 -6.118 1.00 0.48 C ATOM 1134 CG MET A 74 -0.131 0.332 -7.084 1.00 0.86 C ATOM 1135 SD MET A 74 -1.058 0.478 -8.634 1.00 1.77 S ATOM 1136 CE MET A 74 -0.965 -1.245 -9.185 1.00 2.84 C ATOM 0 H MET A 74 0.454 3.181 -4.485 1.00 0.29 H new ATOM 0 HA MET A 74 1.690 2.106 -6.795 1.00 0.34 H new ATOM 0 HB2 MET A 74 -0.087 1.153 -5.098 1.00 0.48 H new ATOM 0 HB3 MET A 74 -1.253 1.916 -6.160 1.00 0.48 H new ATOM 0 HG2 MET A 74 0.922 0.191 -7.327 1.00 0.86 H new ATOM 0 HG3 MET A 74 -0.463 -0.570 -6.570 1.00 0.86 H new ATOM 0 HE1 MET A 74 -1.243 -1.306 -10.237 1.00 2.84 H new ATOM 0 HE2 MET A 74 0.053 -1.614 -9.056 1.00 2.84 H new ATOM 0 HE3 MET A 74 -1.649 -1.854 -8.593 1.00 2.84 H new ATOM 1146 N HIS A 75 -0.548 4.477 -7.287 1.00 0.35 N ATOM 1147 CA HIS A 75 -1.096 5.372 -8.300 1.00 0.43 C ATOM 1148 C HIS A 75 -0.311 6.671 -8.452 1.00 0.45 C ATOM 1149 O HIS A 75 -0.570 7.366 -9.430 1.00 0.72 O ATOM 1150 CB HIS A 75 -2.576 5.678 -8.048 1.00 0.53 C ATOM 1151 CG HIS A 75 -2.781 6.728 -6.990 1.00 0.54 C ATOM 1152 ND1 HIS A 75 -2.670 8.099 -7.184 1.00 0.65 N ATOM 1153 CD2 HIS A 75 -2.953 6.482 -5.659 1.00 0.74 C ATOM 1154 CE1 HIS A 75 -2.761 8.688 -5.977 1.00 0.85 C ATOM 1155 NE2 HIS A 75 -2.936 7.724 -5.048 1.00 0.90 N ATOM 0 H HIS A 75 -0.863 4.677 -6.338 1.00 0.35 H new ATOM 0 HA HIS A 75 -1.002 4.830 -9.241 1.00 0.43 H new ATOM 0 HB2 HIS A 75 -3.037 6.010 -8.978 1.00 0.53 H new ATOM 0 HB3 HIS A 75 -3.086 4.762 -7.749 1.00 0.53 H new ATOM 0 HD1 HIS A 75 -2.543 8.573 -8.078 1.00 0.65 H new ATOM 0 HD2 HIS A 75 -3.076 5.521 -5.182 1.00 0.74 H new ATOM 0 HE1 HIS A 75 -2.704 9.749 -5.785 1.00 0.85 H new ATOM 1164 N SER A 76 0.510 7.054 -7.463 1.00 0.40 N ATOM 1165 CA SER A 76 1.200 8.333 -7.358 1.00 0.43 C ATOM 1166 C SER A 76 1.441 9.004 -8.696 1.00 0.44 C ATOM 1167 O SER A 76 2.132 8.488 -9.568 1.00 0.48 O ATOM 1168 CB SER A 76 2.492 8.150 -6.577 1.00 0.49 C ATOM 1169 OG SER A 76 2.160 8.106 -5.210 1.00 1.05 O ATOM 0 H SER A 76 0.717 6.440 -6.675 1.00 0.40 H new ATOM 0 HA SER A 76 0.544 9.015 -6.817 1.00 0.43 H new ATOM 0 HB2 SER A 76 2.995 7.231 -6.879 1.00 0.49 H new ATOM 0 HB3 SER A 76 3.180 8.971 -6.778 1.00 0.49 H new ATOM 0 HG SER A 76 2.593 8.852 -4.744 1.00 1.05 H new ATOM 1175 N THR A 77 0.839 10.181 -8.825 1.00 0.56 N ATOM 1176 CA THR A 77 0.936 11.061 -9.974 1.00 0.71 C ATOM 1177 C THR A 77 2.393 11.191 -10.410 1.00 0.69 C ATOM 1178 O THR A 77 2.711 11.077 -11.594 1.00 0.75 O ATOM 1179 CB THR A 77 0.326 12.407 -9.570 1.00 0.92 C ATOM 1180 OG1 THR A 77 0.763 12.728 -8.262 1.00 0.95 O ATOM 1181 CG2 THR A 77 -1.201 12.312 -9.554 1.00 1.09 C ATOM 0 H THR A 77 0.241 10.562 -8.092 1.00 0.56 H new ATOM 0 HA THR A 77 0.392 10.664 -10.831 1.00 0.71 H new ATOM 0 HB THR A 77 0.637 13.169 -10.285 1.00 0.92 H new ATOM 0 HG1 THR A 77 0.381 13.589 -7.991 1.00 0.95 H new ATOM 0 HG21 THR A 77 -1.622 13.275 -9.265 1.00 1.09 H new ATOM 0 HG22 THR A 77 -1.559 12.042 -10.547 1.00 1.09 H new ATOM 0 HG23 THR A 77 -1.511 11.551 -8.838 1.00 1.09 H new ATOM 1189 N ASP A 78 3.293 11.368 -9.444 1.00 0.64 N ATOM 1190 CA ASP A 78 4.704 11.202 -9.738 1.00 0.60 C ATOM 1191 C ASP A 78 5.009 9.725 -9.988 1.00 0.52 C ATOM 1192 O ASP A 78 5.156 8.923 -9.065 1.00 0.50 O ATOM 1193 CB ASP A 78 5.595 11.763 -8.631 1.00 0.66 C ATOM 1194 CG ASP A 78 7.049 11.394 -8.927 1.00 0.73 C ATOM 1195 OD1 ASP A 78 7.389 11.305 -10.133 1.00 1.61 O ATOM 1196 OD2 ASP A 78 7.782 11.104 -7.956 1.00 1.92 O ATOM 0 H ASP A 78 3.074 11.619 -8.480 1.00 0.64 H new ATOM 0 HA ASP A 78 4.928 11.773 -10.639 1.00 0.60 H new ATOM 0 HB2 ASP A 78 5.486 12.846 -8.572 1.00 0.66 H new ATOM 0 HB3 ASP A 78 5.294 11.360 -7.664 1.00 0.66 H new ATOM 1201 N HIS A 79 5.180 9.381 -11.264 1.00 0.53 N ATOM 1202 CA HIS A 79 5.640 8.067 -11.688 1.00 0.52 C ATOM 1203 C HIS A 79 6.836 7.567 -10.873 1.00 0.46 C ATOM 1204 O HIS A 79 6.946 6.373 -10.610 1.00 0.44 O ATOM 1205 CB HIS A 79 5.956 8.072 -13.188 1.00 0.64 C ATOM 1206 CG HIS A 79 7.229 8.794 -13.579 1.00 1.98 C ATOM 1207 ND1 HIS A 79 8.225 8.269 -14.382 1.00 3.08 N ATOM 1208 CD2 HIS A 79 7.610 10.052 -13.192 1.00 3.62 C ATOM 1209 CE1 HIS A 79 9.198 9.196 -14.480 1.00 4.31 C ATOM 1210 NE2 HIS A 79 8.846 10.285 -13.764 1.00 4.65 N ATOM 0 H HIS A 79 4.999 10.018 -12.040 1.00 0.53 H new ATOM 0 HA HIS A 79 4.827 7.365 -11.500 1.00 0.52 H new ATOM 0 HB2 HIS A 79 6.023 7.040 -13.532 1.00 0.64 H new ATOM 0 HB3 HIS A 79 5.121 8.531 -13.717 1.00 0.64 H new ATOM 0 HD2 HIS A 79 7.053 10.730 -12.562 1.00 3.62 H new ATOM 0 HE1 HIS A 79 10.114 9.085 -15.042 1.00 4.31 H new ATOM 0 HE2 HIS A 79 9.399 11.136 -13.662 1.00 4.65 H new ATOM 1219 N ALA A 80 7.756 8.451 -10.500 1.00 0.49 N ATOM 1220 CA ALA A 80 8.929 8.046 -9.751 1.00 0.49 C ATOM 1221 C ALA A 80 8.541 7.527 -8.375 1.00 0.47 C ATOM 1222 O ALA A 80 9.106 6.532 -7.942 1.00 0.49 O ATOM 1223 CB ALA A 80 9.900 9.203 -9.595 1.00 0.59 C ATOM 0 H ALA A 80 7.708 9.449 -10.706 1.00 0.49 H new ATOM 0 HA ALA A 80 9.414 7.247 -10.311 1.00 0.49 H new ATOM 0 HB1 ALA A 80 10.771 8.873 -9.029 1.00 0.59 H new ATOM 0 HB2 ALA A 80 10.216 9.548 -10.579 1.00 0.59 H new ATOM 0 HB3 ALA A 80 9.411 10.019 -9.064 1.00 0.59 H new ATOM 1229 N GLU A 81 7.601 8.180 -7.678 1.00 0.46 N ATOM 1230 CA GLU A 81 7.069 7.702 -6.402 1.00 0.44 C ATOM 1231 C GLU A 81 6.679 6.233 -6.523 1.00 0.37 C ATOM 1232 O GLU A 81 6.979 5.416 -5.651 1.00 0.36 O ATOM 1233 CB GLU A 81 5.893 8.564 -5.902 1.00 0.47 C ATOM 1234 CG GLU A 81 6.119 9.194 -4.514 1.00 0.72 C ATOM 1235 CD GLU A 81 4.817 9.747 -3.903 1.00 1.80 C ATOM 1236 OE1 GLU A 81 3.938 10.164 -4.689 1.00 2.99 O ATOM 1237 OE2 GLU A 81 4.657 9.709 -2.659 1.00 2.58 O ATOM 0 H GLU A 81 7.188 9.060 -7.989 1.00 0.46 H new ATOM 0 HA GLU A 81 7.853 7.795 -5.651 1.00 0.44 H new ATOM 0 HB2 GLU A 81 5.707 9.359 -6.624 1.00 0.47 H new ATOM 0 HB3 GLU A 81 4.994 7.948 -5.867 1.00 0.47 H new ATOM 0 HG2 GLU A 81 6.544 8.447 -3.843 1.00 0.72 H new ATOM 0 HG3 GLU A 81 6.849 9.999 -4.598 1.00 0.72 H new ATOM 1244 N ARG A 82 6.065 5.879 -7.650 1.00 0.34 N ATOM 1245 CA ARG A 82 5.644 4.505 -7.867 1.00 0.31 C ATOM 1246 C ARG A 82 6.867 3.611 -7.942 1.00 0.33 C ATOM 1247 O ARG A 82 6.949 2.614 -7.231 1.00 0.34 O ATOM 1248 CB ARG A 82 4.827 4.379 -9.151 1.00 0.30 C ATOM 1249 CG ARG A 82 3.581 5.254 -9.081 1.00 0.33 C ATOM 1250 CD ARG A 82 3.079 5.549 -10.488 1.00 0.35 C ATOM 1251 NE ARG A 82 1.991 4.641 -10.860 1.00 0.48 N ATOM 1252 CZ ARG A 82 1.188 4.763 -11.916 1.00 1.17 C ATOM 1253 NH1 ARG A 82 1.390 5.740 -12.801 1.00 2.31 N ATOM 1254 NH2 ARG A 82 0.186 3.898 -12.074 1.00 1.23 N ATOM 0 H ARG A 82 5.852 6.518 -8.416 1.00 0.34 H new ATOM 0 HA ARG A 82 5.013 4.197 -7.033 1.00 0.31 H new ATOM 0 HB2 ARG A 82 5.436 4.672 -10.006 1.00 0.30 H new ATOM 0 HB3 ARG A 82 4.540 3.339 -9.305 1.00 0.30 H new ATOM 0 HG2 ARG A 82 2.804 4.751 -8.506 1.00 0.33 H new ATOM 0 HG3 ARG A 82 3.808 6.186 -8.563 1.00 0.33 H new ATOM 0 HD2 ARG A 82 2.732 6.581 -10.545 1.00 0.35 H new ATOM 0 HD3 ARG A 82 3.899 5.449 -11.199 1.00 0.35 H new ATOM 0 HE ARG A 82 1.833 3.838 -10.252 1.00 0.48 H new ATOM 0 HH11 ARG A 82 2.160 6.396 -12.670 1.00 2.31 H new ATOM 0 HH12 ARG A 82 0.774 5.832 -13.609 1.00 2.31 H new ATOM 0 HH21 ARG A 82 0.042 3.154 -11.391 1.00 1.23 H new ATOM 0 HH22 ARG A 82 -0.436 3.980 -12.878 1.00 1.23 H new ATOM 1268 N LEU A 83 7.829 3.955 -8.800 1.00 0.36 N ATOM 1269 CA LEU A 83 9.060 3.186 -8.907 1.00 0.39 C ATOM 1270 C LEU A 83 9.870 3.185 -7.618 1.00 0.38 C ATOM 1271 O LEU A 83 10.677 2.284 -7.441 1.00 0.40 O ATOM 1272 CB LEU A 83 9.945 3.643 -10.071 1.00 0.46 C ATOM 1273 CG LEU A 83 9.529 3.108 -11.447 1.00 0.49 C ATOM 1274 CD1 LEU A 83 9.028 1.662 -11.425 1.00 0.49 C ATOM 1275 CD2 LEU A 83 8.458 3.983 -12.098 1.00 0.50 C ATOM 0 H LEU A 83 7.776 4.758 -9.426 1.00 0.36 H new ATOM 0 HA LEU A 83 8.734 2.165 -9.105 1.00 0.39 H new ATOM 0 HB2 LEU A 83 9.942 4.732 -10.105 1.00 0.46 H new ATOM 0 HB3 LEU A 83 10.971 3.333 -9.872 1.00 0.46 H new ATOM 0 HG LEU A 83 10.446 3.137 -12.035 1.00 0.49 H new ATOM 0 HD11 LEU A 83 8.753 1.357 -12.435 1.00 0.49 H new ATOM 0 HD12 LEU A 83 9.817 1.009 -11.051 1.00 0.49 H new ATOM 0 HD13 LEU A 83 8.157 1.589 -10.774 1.00 0.49 H new ATOM 0 HD21 LEU A 83 8.192 3.569 -13.071 1.00 0.50 H new ATOM 0 HD22 LEU A 83 7.574 4.010 -11.461 1.00 0.50 H new ATOM 0 HD23 LEU A 83 8.844 4.994 -12.227 1.00 0.50 H new ATOM 1287 N LYS A 84 9.704 4.139 -6.706 1.00 0.39 N ATOM 1288 CA LYS A 84 10.396 4.062 -5.426 1.00 0.43 C ATOM 1289 C LYS A 84 9.830 2.889 -4.644 1.00 0.43 C ATOM 1290 O LYS A 84 10.595 2.123 -4.061 1.00 0.50 O ATOM 1291 CB LYS A 84 10.270 5.389 -4.670 1.00 0.48 C ATOM 1292 CG LYS A 84 11.317 6.393 -5.180 1.00 0.63 C ATOM 1293 CD LYS A 84 10.746 7.812 -5.224 1.00 1.05 C ATOM 1294 CE LYS A 84 11.802 8.822 -5.681 1.00 1.00 C ATOM 1295 NZ LYS A 84 11.205 10.153 -5.943 1.00 1.75 N ATOM 0 H LYS A 84 9.109 4.958 -6.826 1.00 0.39 H new ATOM 0 HA LYS A 84 11.463 3.894 -5.575 1.00 0.43 H new ATOM 0 HB2 LYS A 84 9.268 5.798 -4.803 1.00 0.48 H new ATOM 0 HB3 LYS A 84 10.406 5.222 -3.602 1.00 0.48 H new ATOM 0 HG2 LYS A 84 12.193 6.370 -4.531 1.00 0.63 H new ATOM 0 HG3 LYS A 84 11.650 6.101 -6.176 1.00 0.63 H new ATOM 0 HD2 LYS A 84 9.893 7.842 -5.902 1.00 1.05 H new ATOM 0 HD3 LYS A 84 10.378 8.089 -4.236 1.00 1.05 H new ATOM 0 HE2 LYS A 84 12.574 8.913 -4.917 1.00 1.00 H new ATOM 0 HE3 LYS A 84 12.289 8.456 -6.585 1.00 1.00 H new ATOM 0 HZ1 LYS A 84 11.948 10.812 -6.251 1.00 1.75 H new ATOM 0 HZ2 LYS A 84 10.485 10.070 -6.689 1.00 1.75 H new ATOM 0 HZ3 LYS A 84 10.762 10.512 -5.073 1.00 1.75 H new ATOM 1309 N VAL A 85 8.509 2.725 -4.653 1.00 0.38 N ATOM 1310 CA VAL A 85 7.897 1.526 -4.106 1.00 0.36 C ATOM 1311 C VAL A 85 8.388 0.307 -4.863 1.00 0.39 C ATOM 1312 O VAL A 85 9.085 -0.496 -4.266 1.00 0.62 O ATOM 1313 CB VAL A 85 6.372 1.667 -4.048 1.00 0.36 C ATOM 1314 CG1 VAL A 85 5.651 0.413 -3.536 1.00 0.39 C ATOM 1315 CG2 VAL A 85 6.127 2.811 -3.076 1.00 0.46 C ATOM 0 H VAL A 85 7.849 3.405 -5.031 1.00 0.38 H new ATOM 0 HA VAL A 85 8.206 1.386 -3.070 1.00 0.36 H new ATOM 0 HB VAL A 85 5.981 1.836 -5.051 1.00 0.36 H new ATOM 0 HG11 VAL A 85 4.576 0.591 -3.524 1.00 0.39 H new ATOM 0 HG12 VAL A 85 5.872 -0.428 -4.193 1.00 0.39 H new ATOM 0 HG13 VAL A 85 5.992 0.184 -2.526 1.00 0.39 H new ATOM 0 HG21 VAL A 85 5.055 2.980 -2.975 1.00 0.46 H new ATOM 0 HG22 VAL A 85 6.547 2.558 -2.103 1.00 0.46 H new ATOM 0 HG23 VAL A 85 6.603 3.716 -3.452 1.00 0.46 H new ATOM 1325 N GLN A 86 8.090 0.151 -6.152 1.00 0.29 N ATOM 1326 CA GLN A 86 8.441 -1.058 -6.893 1.00 0.34 C ATOM 1327 C GLN A 86 9.905 -1.463 -6.686 1.00 0.38 C ATOM 1328 O GLN A 86 10.207 -2.635 -6.498 1.00 0.48 O ATOM 1329 CB GLN A 86 8.126 -0.876 -8.392 1.00 0.39 C ATOM 1330 CG GLN A 86 6.995 -1.790 -8.883 1.00 0.61 C ATOM 1331 CD GLN A 86 7.419 -2.647 -10.071 1.00 1.10 C ATOM 1332 OE1 GLN A 86 7.679 -2.135 -11.152 1.00 1.51 O ATOM 1333 NE2 GLN A 86 7.498 -3.961 -9.895 1.00 2.10 N ATOM 0 H GLN A 86 7.602 0.853 -6.708 1.00 0.29 H new ATOM 0 HA GLN A 86 7.832 -1.872 -6.500 1.00 0.34 H new ATOM 0 HB2 GLN A 86 7.852 0.163 -8.576 1.00 0.39 H new ATOM 0 HB3 GLN A 86 9.026 -1.076 -8.974 1.00 0.39 H new ATOM 0 HG2 GLN A 86 6.674 -2.437 -8.067 1.00 0.61 H new ATOM 0 HG3 GLN A 86 6.136 -1.182 -9.165 1.00 0.61 H new ATOM 0 HE21 GLN A 86 7.277 -4.368 -8.986 1.00 2.10 H new ATOM 0 HE22 GLN A 86 7.780 -4.563 -10.669 1.00 2.10 H new ATOM 1342 N LYS A 87 10.826 -0.504 -6.706 1.00 0.40 N ATOM 1343 CA LYS A 87 12.240 -0.737 -6.500 1.00 0.47 C ATOM 1344 C LYS A 87 12.528 -1.296 -5.109 1.00 0.43 C ATOM 1345 O LYS A 87 13.264 -2.269 -4.989 1.00 0.50 O ATOM 1346 CB LYS A 87 12.963 0.584 -6.768 1.00 0.60 C ATOM 1347 CG LYS A 87 14.475 0.420 -6.657 1.00 0.85 C ATOM 1348 CD LYS A 87 15.179 1.626 -7.286 1.00 0.89 C ATOM 1349 CE LYS A 87 16.509 1.166 -7.872 1.00 1.94 C ATOM 1350 NZ LYS A 87 17.515 0.871 -6.828 1.00 2.21 N ATOM 0 H LYS A 87 10.598 0.477 -6.870 1.00 0.40 H new ATOM 0 HA LYS A 87 12.605 -1.500 -7.188 1.00 0.47 H new ATOM 0 HB2 LYS A 87 12.706 0.946 -7.764 1.00 0.60 H new ATOM 0 HB3 LYS A 87 12.624 1.338 -6.057 1.00 0.60 H new ATOM 0 HG2 LYS A 87 14.763 0.325 -5.610 1.00 0.85 H new ATOM 0 HG3 LYS A 87 14.788 -0.496 -7.158 1.00 0.85 H new ATOM 0 HD2 LYS A 87 14.555 2.064 -8.065 1.00 0.89 H new ATOM 0 HD3 LYS A 87 15.344 2.400 -6.537 1.00 0.89 H new ATOM 0 HE2 LYS A 87 16.347 0.275 -8.478 1.00 1.94 H new ATOM 0 HE3 LYS A 87 16.896 1.938 -8.537 1.00 1.94 H new ATOM 0 HZ1 LYS A 87 18.401 0.562 -7.277 1.00 2.21 H new ATOM 0 HZ2 LYS A 87 17.692 1.727 -6.265 1.00 2.21 H new ATOM 0 HZ3 LYS A 87 17.160 0.116 -6.207 1.00 2.21 H new ATOM 1364 N ASN A 88 11.991 -0.679 -4.055 1.00 0.39 N ATOM 1365 CA ASN A 88 12.228 -1.145 -2.689 1.00 0.42 C ATOM 1366 C ASN A 88 11.259 -2.260 -2.288 1.00 0.43 C ATOM 1367 O ASN A 88 11.353 -2.780 -1.180 1.00 0.74 O ATOM 1368 CB ASN A 88 12.097 0.023 -1.704 1.00 0.58 C ATOM 1369 CG ASN A 88 13.232 1.021 -1.875 1.00 0.79 C ATOM 1370 OD1 ASN A 88 14.380 0.728 -1.571 1.00 1.90 O ATOM 1371 ND2 ASN A 88 12.945 2.208 -2.388 1.00 1.28 N ATOM 0 H ASN A 88 11.390 0.143 -4.121 1.00 0.39 H new ATOM 0 HA ASN A 88 13.240 -1.549 -2.655 1.00 0.42 H new ATOM 0 HB2 ASN A 88 11.142 0.525 -1.858 1.00 0.58 H new ATOM 0 HB3 ASN A 88 12.096 -0.358 -0.683 1.00 0.58 H new ATOM 0 HD21 ASN A 88 13.686 2.893 -2.535 1.00 1.28 H new ATOM 0 HD22 ASN A 88 11.983 2.437 -2.636 1.00 1.28 H new ATOM 1378 N ALA A 89 10.292 -2.589 -3.146 1.00 0.31 N ATOM 1379 CA ALA A 89 9.145 -3.406 -2.808 1.00 0.33 C ATOM 1380 C ALA A 89 8.495 -3.948 -4.082 1.00 0.43 C ATOM 1381 O ALA A 89 7.323 -3.671 -4.362 1.00 0.45 O ATOM 1382 CB ALA A 89 8.139 -2.546 -2.041 1.00 0.42 C ATOM 0 H ALA A 89 10.293 -2.282 -4.119 1.00 0.31 H new ATOM 0 HA ALA A 89 9.462 -4.248 -2.192 1.00 0.33 H new ATOM 0 HB1 ALA A 89 7.269 -3.149 -1.780 1.00 0.42 H new ATOM 0 HB2 ALA A 89 8.604 -2.167 -1.131 1.00 0.42 H new ATOM 0 HB3 ALA A 89 7.826 -1.709 -2.665 1.00 0.42 H new ATOM 1388 N PRO A 90 9.225 -4.764 -4.852 1.00 0.61 N ATOM 1389 CA PRO A 90 8.756 -5.251 -6.139 1.00 0.80 C ATOM 1390 C PRO A 90 7.464 -6.050 -5.969 1.00 1.12 C ATOM 1391 O PRO A 90 6.567 -5.992 -6.812 1.00 2.43 O ATOM 1392 CB PRO A 90 9.928 -6.061 -6.713 1.00 0.85 C ATOM 1393 CG PRO A 90 10.779 -6.426 -5.493 1.00 0.82 C ATOM 1394 CD PRO A 90 10.565 -5.239 -4.558 1.00 0.67 C ATOM 0 HA PRO A 90 8.488 -4.454 -6.833 1.00 0.80 H new ATOM 0 HB2 PRO A 90 9.577 -6.953 -7.233 1.00 0.85 H new ATOM 0 HB3 PRO A 90 10.499 -5.476 -7.434 1.00 0.85 H new ATOM 0 HG2 PRO A 90 10.453 -7.362 -5.039 1.00 0.82 H new ATOM 0 HG3 PRO A 90 11.830 -6.549 -5.756 1.00 0.82 H new ATOM 0 HD2 PRO A 90 10.657 -5.538 -3.514 1.00 0.67 H new ATOM 0 HD3 PRO A 90 11.307 -4.460 -4.733 1.00 0.67 H new ATOM 1402 N LYS A 91 7.370 -6.771 -4.851 1.00 0.43 N ATOM 1403 CA LYS A 91 6.256 -7.639 -4.516 1.00 0.43 C ATOM 1404 C LYS A 91 5.071 -6.874 -3.922 1.00 0.39 C ATOM 1405 O LYS A 91 3.934 -7.190 -4.256 1.00 0.43 O ATOM 1406 CB LYS A 91 6.736 -8.804 -3.633 1.00 0.48 C ATOM 1407 CG LYS A 91 7.774 -8.422 -2.565 1.00 1.05 C ATOM 1408 CD LYS A 91 8.118 -9.612 -1.658 1.00 1.14 C ATOM 1409 CE LYS A 91 9.611 -9.620 -1.315 1.00 2.02 C ATOM 1410 NZ LYS A 91 10.320 -10.785 -1.882 1.00 2.63 N ATOM 0 H LYS A 91 8.095 -6.762 -4.134 1.00 0.43 H new ATOM 0 HA LYS A 91 5.870 -8.070 -5.440 1.00 0.43 H new ATOM 0 HB2 LYS A 91 5.871 -9.245 -3.137 1.00 0.48 H new ATOM 0 HB3 LYS A 91 7.163 -9.575 -4.274 1.00 0.48 H new ATOM 0 HG2 LYS A 91 8.680 -8.061 -3.051 1.00 1.05 H new ATOM 0 HG3 LYS A 91 7.388 -7.602 -1.959 1.00 1.05 H new ATOM 0 HD2 LYS A 91 7.530 -9.559 -0.742 1.00 1.14 H new ATOM 0 HD3 LYS A 91 7.849 -10.544 -2.155 1.00 1.14 H new ATOM 0 HE2 LYS A 91 10.070 -8.704 -1.687 1.00 2.02 H new ATOM 0 HE3 LYS A 91 9.731 -9.619 -0.232 1.00 2.02 H new ATOM 0 HZ1 LYS A 91 11.325 -10.741 -1.620 1.00 2.63 H new ATOM 0 HZ2 LYS A 91 9.903 -11.661 -1.508 1.00 2.63 H new ATOM 0 HZ3 LYS A 91 10.232 -10.775 -2.918 1.00 2.63 H new ATOM 1424 N THR A 92 5.278 -5.870 -3.065 1.00 0.39 N ATOM 1425 CA THR A 92 4.166 -5.106 -2.496 1.00 0.35 C ATOM 1426 C THR A 92 3.377 -4.417 -3.601 1.00 0.35 C ATOM 1427 O THR A 92 2.151 -4.476 -3.628 1.00 0.36 O ATOM 1428 CB THR A 92 4.705 -4.066 -1.515 1.00 0.31 C ATOM 1429 OG1 THR A 92 5.732 -4.670 -0.772 1.00 0.37 O ATOM 1430 CG2 THR A 92 3.653 -3.519 -0.545 1.00 0.34 C ATOM 0 H THR A 92 6.201 -5.569 -2.752 1.00 0.39 H new ATOM 0 HA THR A 92 3.502 -5.790 -1.968 1.00 0.35 H new ATOM 0 HB THR A 92 5.053 -3.216 -2.102 1.00 0.31 H new ATOM 0 HG1 THR A 92 5.374 -4.986 0.084 1.00 0.37 H new ATOM 0 HG21 THR A 92 4.115 -2.787 0.118 1.00 0.34 H new ATOM 0 HG22 THR A 92 2.851 -3.043 -1.109 1.00 0.34 H new ATOM 0 HG23 THR A 92 3.244 -4.337 0.047 1.00 0.34 H new ATOM 1438 N PHE A 93 4.078 -3.778 -4.538 1.00 0.37 N ATOM 1439 CA PHE A 93 3.407 -3.150 -5.669 1.00 0.39 C ATOM 1440 C PHE A 93 2.611 -4.166 -6.453 1.00 0.42 C ATOM 1441 O PHE A 93 1.446 -3.944 -6.781 1.00 0.43 O ATOM 1442 CB PHE A 93 4.445 -2.505 -6.580 1.00 0.46 C ATOM 1443 CG PHE A 93 3.933 -1.345 -7.408 1.00 0.66 C ATOM 1444 CD1 PHE A 93 3.165 -1.571 -8.566 1.00 1.56 C ATOM 1445 CD2 PHE A 93 4.246 -0.029 -7.029 1.00 1.82 C ATOM 1446 CE1 PHE A 93 2.717 -0.484 -9.338 1.00 1.65 C ATOM 1447 CE2 PHE A 93 3.795 1.057 -7.795 1.00 1.97 C ATOM 1448 CZ PHE A 93 3.028 0.831 -8.950 1.00 1.15 C ATOM 0 H PHE A 93 5.094 -3.684 -4.535 1.00 0.37 H new ATOM 0 HA PHE A 93 2.722 -2.392 -5.289 1.00 0.39 H new ATOM 0 HB2 PHE A 93 5.277 -2.157 -5.969 1.00 0.46 H new ATOM 0 HB3 PHE A 93 4.840 -3.266 -7.253 1.00 0.46 H new ATOM 0 HD1 PHE A 93 2.920 -2.580 -8.862 1.00 1.56 H new ATOM 0 HD2 PHE A 93 4.837 0.148 -6.143 1.00 1.82 H new ATOM 0 HE1 PHE A 93 2.134 -0.660 -10.230 1.00 1.65 H new ATOM 0 HE2 PHE A 93 4.038 2.066 -7.497 1.00 1.97 H new ATOM 0 HZ PHE A 93 2.678 1.666 -9.539 1.00 1.15 H new ATOM 1458 N GLN A 94 3.259 -5.289 -6.752 1.00 0.46 N ATOM 1459 CA GLN A 94 2.596 -6.357 -7.457 1.00 0.50 C ATOM 1460 C GLN A 94 1.335 -6.802 -6.708 1.00 0.47 C ATOM 1461 O GLN A 94 0.382 -7.234 -7.345 1.00 0.50 O ATOM 1462 CB GLN A 94 3.578 -7.509 -7.689 1.00 0.59 C ATOM 1463 CG GLN A 94 2.858 -8.716 -8.289 1.00 0.96 C ATOM 1464 CD GLN A 94 3.837 -9.823 -8.661 1.00 0.99 C ATOM 1465 OE1 GLN A 94 4.512 -10.376 -7.801 1.00 1.29 O ATOM 1466 NE2 GLN A 94 3.924 -10.173 -9.938 1.00 1.48 N ATOM 0 H GLN A 94 4.234 -5.472 -6.515 1.00 0.46 H new ATOM 0 HA GLN A 94 2.267 -6.001 -8.433 1.00 0.50 H new ATOM 0 HB2 GLN A 94 4.376 -7.185 -8.358 1.00 0.59 H new ATOM 0 HB3 GLN A 94 4.047 -7.790 -6.746 1.00 0.59 H new ATOM 0 HG2 GLN A 94 2.129 -9.098 -7.574 1.00 0.96 H new ATOM 0 HG3 GLN A 94 2.303 -8.407 -9.175 1.00 0.96 H new ATOM 0 HE21 GLN A 94 3.352 -9.699 -10.637 1.00 1.48 H new ATOM 0 HE22 GLN A 94 4.563 -10.916 -10.221 1.00 1.48 H new ATOM 1475 N PHE A 95 1.315 -6.712 -5.378 1.00 0.45 N ATOM 1476 CA PHE A 95 0.207 -7.181 -4.560 1.00 0.46 C ATOM 1477 C PHE A 95 -1.071 -6.429 -4.914 1.00 0.44 C ATOM 1478 O PHE A 95 -2.070 -7.032 -5.295 1.00 0.53 O ATOM 1479 CB PHE A 95 0.559 -7.021 -3.076 1.00 0.48 C ATOM 1480 CG PHE A 95 -0.264 -7.889 -2.154 1.00 0.58 C ATOM 1481 CD1 PHE A 95 -1.645 -7.668 -2.007 1.00 0.62 C ATOM 1482 CD2 PHE A 95 0.364 -8.919 -1.436 1.00 0.78 C ATOM 1483 CE1 PHE A 95 -2.398 -8.492 -1.151 1.00 0.79 C ATOM 1484 CE2 PHE A 95 -0.387 -9.736 -0.576 1.00 0.93 C ATOM 1485 CZ PHE A 95 -1.768 -9.523 -0.433 1.00 0.91 C ATOM 0 H PHE A 95 2.078 -6.306 -4.837 1.00 0.45 H new ATOM 0 HA PHE A 95 0.031 -8.238 -4.759 1.00 0.46 H new ATOM 0 HB2 PHE A 95 1.614 -7.257 -2.936 1.00 0.48 H new ATOM 0 HB3 PHE A 95 0.425 -5.977 -2.792 1.00 0.48 H new ATOM 0 HD1 PHE A 95 -2.126 -6.868 -2.550 1.00 0.62 H new ATOM 0 HD2 PHE A 95 1.426 -9.083 -1.545 1.00 0.78 H new ATOM 0 HE1 PHE A 95 -3.461 -8.332 -1.045 1.00 0.79 H new ATOM 0 HE2 PHE A 95 0.097 -10.528 -0.024 1.00 0.93 H new ATOM 0 HZ PHE A 95 -2.346 -10.151 0.229 1.00 0.91 H new ATOM 1495 N ILE A 96 -1.062 -5.104 -4.781 1.00 0.42 N ATOM 1496 CA ILE A 96 -2.203 -4.289 -5.169 1.00 0.52 C ATOM 1497 C ILE A 96 -2.513 -4.553 -6.642 1.00 0.57 C ATOM 1498 O ILE A 96 -3.677 -4.675 -7.011 1.00 0.73 O ATOM 1499 CB ILE A 96 -1.929 -2.801 -4.871 1.00 0.58 C ATOM 1500 CG1 ILE A 96 -1.988 -2.516 -3.358 1.00 0.79 C ATOM 1501 CG2 ILE A 96 -2.970 -1.878 -5.505 1.00 0.70 C ATOM 1502 CD1 ILE A 96 -0.655 -2.756 -2.664 1.00 0.73 C ATOM 0 H ILE A 96 -0.274 -4.575 -4.407 1.00 0.42 H new ATOM 0 HA ILE A 96 -3.083 -4.558 -4.585 1.00 0.52 H new ATOM 0 HB ILE A 96 -0.939 -2.606 -5.284 1.00 0.58 H new ATOM 0 HG12 ILE A 96 -2.295 -1.482 -3.199 1.00 0.79 H new ATOM 0 HG13 ILE A 96 -2.750 -3.149 -2.902 1.00 0.79 H new ATOM 0 HG21 ILE A 96 -2.732 -0.842 -5.265 1.00 0.70 H new ATOM 0 HG22 ILE A 96 -2.963 -2.011 -6.587 1.00 0.70 H new ATOM 0 HG23 ILE A 96 -3.958 -2.122 -5.115 1.00 0.70 H new ATOM 0 HD11 ILE A 96 -0.754 -2.540 -1.600 1.00 0.73 H new ATOM 0 HD12 ILE A 96 -0.358 -3.796 -2.797 1.00 0.73 H new ATOM 0 HD13 ILE A 96 0.103 -2.104 -3.097 1.00 0.73 H new ATOM 1514 N ASN A 97 -1.480 -4.653 -7.483 1.00 0.50 N ATOM 1515 CA ASN A 97 -1.682 -4.855 -8.913 1.00 0.59 C ATOM 1516 C ASN A 97 -2.457 -6.153 -9.218 1.00 0.69 C ATOM 1517 O ASN A 97 -3.255 -6.196 -10.149 1.00 0.79 O ATOM 1518 CB ASN A 97 -0.329 -4.815 -9.643 1.00 0.57 C ATOM 1519 CG ASN A 97 -0.441 -4.169 -11.019 1.00 0.68 C ATOM 1520 OD1 ASN A 97 -1.508 -4.076 -11.605 1.00 1.65 O ATOM 1521 ND2 ASN A 97 0.663 -3.652 -11.542 1.00 1.86 N ATOM 0 H ASN A 97 -0.503 -4.597 -7.197 1.00 0.50 H new ATOM 0 HA ASN A 97 -2.303 -4.040 -9.284 1.00 0.59 H new ATOM 0 HB2 ASN A 97 0.392 -4.262 -9.041 1.00 0.57 H new ATOM 0 HB3 ASN A 97 0.056 -5.829 -9.749 1.00 0.57 H new ATOM 0 HD21 ASN A 97 0.625 -3.172 -12.441 1.00 1.86 H new ATOM 0 HD22 ASN A 97 1.550 -3.735 -11.045 1.00 1.86 H new ATOM 1528 N ASP A 98 -2.237 -7.210 -8.428 1.00 0.67 N ATOM 1529 CA ASP A 98 -2.935 -8.495 -8.522 1.00 0.79 C ATOM 1530 C ASP A 98 -4.428 -8.276 -8.379 1.00 0.90 C ATOM 1531 O ASP A 98 -5.233 -8.867 -9.097 1.00 1.14 O ATOM 1532 CB ASP A 98 -2.469 -9.410 -7.381 1.00 0.69 C ATOM 1533 CG ASP A 98 -3.014 -10.839 -7.404 1.00 1.08 C ATOM 1534 OD1 ASP A 98 -2.412 -11.707 -8.068 1.00 1.58 O ATOM 1535 OD2 ASP A 98 -3.951 -11.115 -6.622 1.00 2.47 O ATOM 0 H ASP A 98 -1.544 -7.192 -7.680 1.00 0.67 H new ATOM 0 HA ASP A 98 -2.715 -8.950 -9.488 1.00 0.79 H new ATOM 0 HB2 ASP A 98 -1.380 -9.457 -7.401 1.00 0.69 H new ATOM 0 HB3 ASP A 98 -2.751 -8.950 -6.434 1.00 0.69 H new