USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 38:sc= 0.796! USER MOD Single : A 12 GLN : amide:sc= -4.58! C(o=-4.6!,f=-7.7!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 15:sc= -1.41! USER MOD Single : A 16 GLN : amide:sc= -1.39! K(o=-1.4!,f=-0.0055) USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 18 HIS : no HD1:sc= -0.262 X(o=-0.26,f=-0.064) USER MOD Single : A 19 GLN : amide:sc= 0.456 K(o=0.46,f=-9.4!) USER MOD Single : A 20 SER OG : rot 30:sc= 0.34 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.389 X(o=-0.39,f=-0.66) USER MOD Single : A 38 SER OG : rot 100:sc= 0.339 USER MOD Single : A 42 GLN : amide:sc= -1.12! K(o=-1.1!,f=-2.3) USER MOD Single : A 44 HIS : no HD1:sc= -6.15 K(o=-6.2,f=-6.8!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 10.387 1.629 1.610 1.00 0.00 N ATOM 53 CA VAL A 4 10.550 2.559 2.760 1.00 0.00 C ATOM 54 C VAL A 4 9.512 3.674 2.707 1.00 0.00 C ATOM 55 O VAL A 4 9.563 4.609 3.481 1.00 0.00 O ATOM 56 CB VAL A 4 11.952 3.187 2.667 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.920 2.394 3.550 1.00 0.00 C ATOM 58 CG2 VAL A 4 12.437 3.127 1.217 1.00 0.00 C ATOM 0 HA VAL A 4 10.421 2.007 3.691 1.00 0.00 H new ATOM 0 HB VAL A 4 11.911 4.224 3.001 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.915 2.835 3.487 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.575 2.422 4.584 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.960 1.360 3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.430 3.571 1.147 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.480 2.088 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.747 3.679 0.579 1.00 0.00 H new ATOM 68 N ILE A 5 8.589 3.551 1.796 1.00 0.00 N ATOM 69 CA ILE A 5 7.542 4.584 1.673 1.00 0.00 C ATOM 70 C ILE A 5 6.282 4.201 2.446 1.00 0.00 C ATOM 71 O ILE A 5 6.228 3.172 3.086 1.00 0.00 O ATOM 72 CB ILE A 5 7.193 4.713 0.200 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.979 3.331 -0.398 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.371 5.383 -0.525 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.816 3.387 -1.389 1.00 0.00 C ATOM 0 H ILE A 5 8.520 2.778 1.134 1.00 0.00 H new ATOM 0 HA ILE A 5 7.916 5.521 2.084 1.00 0.00 H new ATOM 0 HB ILE A 5 6.285 5.305 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.886 2.995 -0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.766 2.609 0.391 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.136 5.483 -1.585 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.547 6.370 -0.097 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.266 4.772 -0.408 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.658 2.399 -1.821 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.911 3.705 -0.871 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.048 4.097 -2.183 1.00 0.00 H new ATOM 87 N CYS A 6 5.290 5.048 2.364 1.00 0.00 N ATOM 88 CA CYS A 6 4.018 4.774 3.076 1.00 0.00 C ATOM 89 C CYS A 6 2.857 5.395 2.314 1.00 0.00 C ATOM 90 O CYS A 6 2.764 6.595 2.215 1.00 0.00 O ATOM 91 CB CYS A 6 4.098 5.424 4.468 1.00 0.00 C ATOM 92 SG CYS A 6 4.341 4.332 5.891 1.00 0.00 S ATOM 0 H CYS A 6 5.311 5.918 1.832 1.00 0.00 H new ATOM 0 HA CYS A 6 3.863 3.698 3.157 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.915 6.146 4.455 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.178 5.986 4.629 1.00 0.00 H new ATOM 97 N ARG A 7 1.979 4.570 1.806 1.00 0.00 N ATOM 98 CA ARG A 7 0.826 5.113 1.047 1.00 0.00 C ATOM 99 C ARG A 7 -0.354 5.427 1.947 1.00 0.00 C ATOM 100 O ARG A 7 -0.897 4.557 2.601 1.00 0.00 O ATOM 101 CB ARG A 7 0.396 4.056 0.028 1.00 0.00 C ATOM 102 CG ARG A 7 -0.624 4.670 -0.937 1.00 0.00 C ATOM 103 CD ARG A 7 -0.906 3.678 -2.067 1.00 0.00 C ATOM 104 NE ARG A 7 -2.377 3.466 -2.172 1.00 0.00 N ATOM 105 CZ ARG A 7 -2.840 2.256 -2.311 1.00 0.00 C ATOM 106 NH1 ARG A 7 -2.179 1.411 -3.053 1.00 0.00 N ATOM 107 NH2 ARG A 7 -3.947 1.929 -1.702 1.00 0.00 N ATOM 0 H ARG A 7 2.014 3.554 1.885 1.00 0.00 H new ATOM 0 HA ARG A 7 1.134 6.042 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.263 3.692 -0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.040 3.198 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.546 4.908 -0.407 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -0.240 5.605 -1.345 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.513 4.059 -3.009 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.402 2.731 -1.871 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.016 4.261 -2.135 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -1.316 1.702 -3.512 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.525 0.459 -3.174 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.436 2.616 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -4.324 0.986 -1.800 1.00 0.00 H new ATOM 121 N ASP A 8 -0.733 6.681 1.963 1.00 0.00 N ATOM 122 CA ASP A 8 -1.883 7.087 2.811 1.00 0.00 C ATOM 123 C ASP A 8 -3.166 7.107 1.992 1.00 0.00 C ATOM 124 O ASP A 8 -3.271 7.825 1.010 1.00 0.00 O ATOM 125 CB ASP A 8 -1.619 8.492 3.355 1.00 0.00 C ATOM 126 CG ASP A 8 -2.676 8.830 4.409 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.459 8.428 5.541 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.639 9.470 4.023 1.00 0.00 O ATOM 0 H ASP A 8 -0.296 7.432 1.428 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.996 6.374 3.627 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.622 8.544 3.793 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.650 9.220 2.545 1.00 0.00 H new ATOM 133 N GLU A 9 -4.121 6.323 2.416 1.00 0.00 N ATOM 134 CA GLU A 9 -5.410 6.262 1.690 1.00 0.00 C ATOM 135 C GLU A 9 -6.362 7.378 2.116 1.00 0.00 C ATOM 136 O GLU A 9 -7.445 7.503 1.580 1.00 0.00 O ATOM 137 CB GLU A 9 -6.060 4.919 2.024 1.00 0.00 C ATOM 138 CG GLU A 9 -6.368 4.879 3.524 1.00 0.00 C ATOM 139 CD GLU A 9 -6.713 3.447 3.936 1.00 0.00 C ATOM 140 OE1 GLU A 9 -5.847 2.608 3.752 1.00 0.00 O ATOM 141 OE2 GLU A 9 -7.822 3.274 4.412 1.00 0.00 O ATOM 0 H GLU A 9 -4.058 5.722 3.238 1.00 0.00 H new ATOM 0 HA GLU A 9 -5.218 6.377 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.976 4.789 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.394 4.100 1.754 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.509 5.235 4.092 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.200 5.545 3.753 1.00 0.00 H new ATOM 148 N LYS A 10 -5.954 8.167 3.065 1.00 0.00 N ATOM 149 CA LYS A 10 -6.843 9.271 3.515 1.00 0.00 C ATOM 150 C LYS A 10 -6.679 10.474 2.608 1.00 0.00 C ATOM 151 O LYS A 10 -7.471 11.395 2.634 1.00 0.00 O ATOM 152 CB LYS A 10 -6.435 9.678 4.941 1.00 0.00 C ATOM 153 CG LYS A 10 -7.619 9.493 5.904 1.00 0.00 C ATOM 154 CD LYS A 10 -7.807 8.002 6.192 1.00 0.00 C ATOM 155 CE LYS A 10 -9.175 7.784 6.841 1.00 0.00 C ATOM 156 NZ LYS A 10 -9.211 6.476 7.556 1.00 0.00 N ATOM 0 H LYS A 10 -5.056 8.099 3.544 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.879 8.934 3.487 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.590 9.074 5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.107 10.718 4.951 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.436 10.034 6.832 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.527 9.908 5.467 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.734 7.429 5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.017 7.644 6.852 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.386 8.593 7.540 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.954 7.810 6.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.146 6.344 7.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.031 5.706 6.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.481 6.465 8.296 1.00 0.00 H new ATOM 170 N THR A 11 -5.650 10.438 1.820 1.00 0.00 N ATOM 171 CA THR A 11 -5.397 11.562 0.893 1.00 0.00 C ATOM 172 C THR A 11 -4.723 11.051 -0.365 1.00 0.00 C ATOM 173 O THR A 11 -4.475 11.799 -1.287 1.00 0.00 O ATOM 174 CB THR A 11 -4.469 12.561 1.587 1.00 0.00 C ATOM 175 OG1 THR A 11 -3.653 13.087 0.562 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.497 11.836 2.526 1.00 0.00 C ATOM 0 H THR A 11 -4.972 9.677 1.778 1.00 0.00 H new ATOM 0 HA THR A 11 -6.340 12.038 0.624 1.00 0.00 H new ATOM 0 HB THR A 11 -5.058 13.294 2.139 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.184 13.197 -0.254 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.846 12.565 3.009 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.061 11.293 3.285 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.892 11.134 1.952 1.00 0.00 H new ATOM 184 N GLN A 12 -4.416 9.776 -0.357 1.00 0.00 N ATOM 185 CA GLN A 12 -3.755 9.157 -1.529 1.00 0.00 C ATOM 186 C GLN A 12 -2.435 9.821 -1.770 1.00 0.00 C ATOM 187 O GLN A 12 -2.069 10.112 -2.892 1.00 0.00 O ATOM 188 CB GLN A 12 -4.652 9.317 -2.776 1.00 0.00 C ATOM 189 CG GLN A 12 -6.045 8.764 -2.467 1.00 0.00 C ATOM 190 CD GLN A 12 -6.935 9.890 -1.942 1.00 0.00 C ATOM 191 OE1 GLN A 12 -7.113 10.052 -0.752 1.00 0.00 O ATOM 192 NE2 GLN A 12 -7.515 10.687 -2.795 1.00 0.00 N ATOM 0 H GLN A 12 -4.600 9.141 0.420 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.595 8.096 -1.334 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.719 10.368 -3.058 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -4.216 8.787 -3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.483 8.329 -3.365 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.975 7.966 -1.728 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.369 10.556 -3.796 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.115 11.442 -2.461 1.00 0.00 H new ATOM 201 N MET A 13 -1.738 10.053 -0.690 1.00 0.00 N ATOM 202 CA MET A 13 -0.415 10.703 -0.785 1.00 0.00 C ATOM 203 C MET A 13 0.634 9.837 -0.104 1.00 0.00 C ATOM 204 O MET A 13 0.479 9.454 1.039 1.00 0.00 O ATOM 205 CB MET A 13 -0.496 12.071 -0.075 1.00 0.00 C ATOM 206 CG MET A 13 0.766 12.898 -0.374 1.00 0.00 C ATOM 207 SD MET A 13 0.529 14.634 -0.833 1.00 0.00 S ATOM 208 CE MET A 13 0.824 14.446 -2.609 1.00 0.00 C ATOM 0 H MET A 13 -2.037 9.816 0.256 1.00 0.00 H new ATOM 0 HA MET A 13 -0.137 10.835 -1.831 1.00 0.00 H new ATOM 0 HB2 MET A 13 -1.382 12.611 -0.410 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.599 11.926 1.000 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.407 12.866 0.507 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.309 12.406 -1.181 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.726 15.415 -3.099 1.00 0.00 H new ATOM 0 HE2 MET A 13 1.829 14.057 -2.772 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.095 13.753 -3.028 1.00 0.00 H new ATOM 218 N ILE A 14 1.683 9.541 -0.815 1.00 0.00 N ATOM 219 CA ILE A 14 2.744 8.699 -0.225 1.00 0.00 C ATOM 220 C ILE A 14 3.808 9.523 0.493 1.00 0.00 C ATOM 221 O ILE A 14 3.944 10.710 0.266 1.00 0.00 O ATOM 222 CB ILE A 14 3.402 7.917 -1.359 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.343 7.080 -2.076 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.465 6.967 -0.760 1.00 0.00 C ATOM 225 CD1 ILE A 14 2.878 6.592 -3.406 1.00 0.00 C ATOM 0 H ILE A 14 1.847 9.846 -1.774 1.00 0.00 H new ATOM 0 HA ILE A 14 2.291 8.040 0.516 1.00 0.00 H new ATOM 0 HB ILE A 14 3.866 8.608 -2.062 1.00 0.00 H new ATOM 0 HG12 ILE A 14 2.059 6.230 -1.456 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.443 7.675 -2.233 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.942 6.403 -1.562 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.217 7.551 -0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.986 6.277 -0.066 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.116 5.997 -3.909 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.140 7.447 -4.029 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.764 5.980 -3.239 1.00 0.00 H new ATOM 237 N TYR A 15 4.542 8.865 1.358 1.00 0.00 N ATOM 238 CA TYR A 15 5.606 9.567 2.113 1.00 0.00 C ATOM 239 C TYR A 15 6.837 8.682 2.257 1.00 0.00 C ATOM 240 O TYR A 15 6.904 7.609 1.693 1.00 0.00 O ATOM 241 CB TYR A 15 5.063 9.904 3.508 1.00 0.00 C ATOM 242 CG TYR A 15 3.807 10.763 3.355 1.00 0.00 C ATOM 243 CD1 TYR A 15 3.908 12.082 2.969 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.555 10.227 3.582 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.778 12.855 2.812 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.425 11.002 3.424 1.00 0.00 C ATOM 247 CZ TYR A 15 1.528 12.322 3.037 1.00 0.00 C ATOM 248 OH TYR A 15 0.399 13.091 2.863 1.00 0.00 O ATOM 0 H TYR A 15 4.444 7.872 1.568 1.00 0.00 H new ATOM 0 HA TYR A 15 5.892 10.472 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.830 8.989 4.053 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.817 10.437 4.087 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.881 12.514 2.788 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.460 9.195 3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.873 13.888 2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.451 10.572 3.605 1.00 0.00 H new ATOM 0 HH TYR A 15 0.628 13.899 2.358 1.00 0.00 H new ATOM 258 N GLN A 16 7.785 9.155 3.009 1.00 0.00 N ATOM 259 CA GLN A 16 9.028 8.372 3.214 1.00 0.00 C ATOM 260 C GLN A 16 8.989 7.601 4.524 1.00 0.00 C ATOM 261 O GLN A 16 7.956 7.471 5.149 1.00 0.00 O ATOM 262 CB GLN A 16 10.202 9.357 3.251 1.00 0.00 C ATOM 263 CG GLN A 16 10.281 10.091 1.910 1.00 0.00 C ATOM 264 CD GLN A 16 11.627 10.811 1.803 1.00 0.00 C ATOM 265 OE1 GLN A 16 11.993 11.315 0.760 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.390 10.884 2.857 1.00 0.00 N ATOM 0 H GLN A 16 7.752 10.053 3.492 1.00 0.00 H new ATOM 0 HA GLN A 16 9.134 7.652 2.403 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.068 10.071 4.064 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.134 8.825 3.444 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.168 9.384 1.089 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.465 10.809 1.827 1.00 0.00 H new ATOM 0 HE21 GLN A 16 12.088 10.463 3.735 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.289 11.362 2.803 1.00 0.00 H new ATOM 275 N GLN A 17 10.126 7.100 4.908 1.00 0.00 N ATOM 276 CA GLN A 17 10.204 6.324 6.176 1.00 0.00 C ATOM 277 C GLN A 17 10.297 7.240 7.396 1.00 0.00 C ATOM 278 O GLN A 17 10.827 8.331 7.320 1.00 0.00 O ATOM 279 CB GLN A 17 11.468 5.450 6.132 1.00 0.00 C ATOM 280 CG GLN A 17 11.303 4.272 7.099 1.00 0.00 C ATOM 281 CD GLN A 17 12.630 4.016 7.814 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.065 4.799 8.636 1.00 0.00 O ATOM 283 NE2 GLN A 17 13.303 2.936 7.533 1.00 0.00 N ATOM 0 H GLN A 17 11.006 7.193 4.400 1.00 0.00 H new ATOM 0 HA GLN A 17 9.299 5.723 6.266 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.636 5.083 5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.342 6.041 6.406 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.521 4.490 7.826 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.992 3.380 6.555 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.943 2.275 6.844 1.00 0.00 H new ATOM 0 HE22 GLN A 17 14.190 2.751 8.002 1.00 0.00 H new ATOM 292 N HIS A 18 9.775 6.773 8.502 1.00 0.00 N ATOM 293 CA HIS A 18 9.819 7.593 9.742 1.00 0.00 C ATOM 294 C HIS A 18 9.429 9.032 9.460 1.00 0.00 C ATOM 295 O HIS A 18 9.776 9.930 10.202 1.00 0.00 O ATOM 296 CB HIS A 18 11.248 7.552 10.315 1.00 0.00 C ATOM 297 CG HIS A 18 11.201 7.001 11.752 1.00 0.00 C ATOM 298 ND1 HIS A 18 11.858 7.457 12.715 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.466 5.948 12.279 1.00 0.00 C ATOM 300 CE1 HIS A 18 11.621 6.817 13.785 1.00 0.00 C ATOM 301 NE2 HIS A 18 10.742 5.830 13.606 1.00 0.00 N ATOM 0 H HIS A 18 9.323 5.863 8.596 1.00 0.00 H new ATOM 0 HA HIS A 18 9.108 7.183 10.460 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.885 6.923 9.692 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.684 8.551 10.310 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.783 5.322 11.724 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.080 7.046 14.735 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.374 5.163 14.284 1.00 0.00 H new ATOM 309 N GLN A 19 8.707 9.228 8.391 1.00 0.00 N ATOM 310 CA GLN A 19 8.282 10.602 8.045 1.00 0.00 C ATOM 311 C GLN A 19 6.896 10.865 8.614 1.00 0.00 C ATOM 312 O GLN A 19 5.975 10.116 8.369 1.00 0.00 O ATOM 313 CB GLN A 19 8.240 10.738 6.512 1.00 0.00 C ATOM 314 CG GLN A 19 8.775 12.123 6.125 1.00 0.00 C ATOM 315 CD GLN A 19 8.335 12.467 4.701 1.00 0.00 C ATOM 316 OE1 GLN A 19 8.302 11.627 3.830 1.00 0.00 O ATOM 317 NE2 GLN A 19 7.992 13.694 4.425 1.00 0.00 N ATOM 0 H GLN A 19 8.398 8.498 7.750 1.00 0.00 H new ATOM 0 HA GLN A 19 8.985 11.323 8.463 1.00 0.00 H new ATOM 0 HB2 GLN A 19 8.842 9.957 6.047 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.220 10.612 6.150 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.404 12.874 6.822 1.00 0.00 H new ATOM 0 HG3 GLN A 19 9.863 12.135 6.193 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.017 14.407 5.154 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.698 13.941 3.480 1.00 0.00 H new ATOM 326 N SER A 20 6.776 11.914 9.381 1.00 0.00 N ATOM 327 CA SER A 20 5.459 12.234 9.973 1.00 0.00 C ATOM 328 C SER A 20 4.669 13.207 9.116 1.00 0.00 C ATOM 329 O SER A 20 5.178 14.221 8.680 1.00 0.00 O ATOM 330 CB SER A 20 5.693 12.879 11.341 1.00 0.00 C ATOM 331 OG SER A 20 6.648 13.899 11.085 1.00 0.00 O ATOM 0 H SER A 20 7.532 12.556 9.619 1.00 0.00 H new ATOM 0 HA SER A 20 4.887 11.309 10.050 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.771 13.291 11.751 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.068 12.155 12.064 1.00 0.00 H new ATOM 0 HG SER A 20 6.539 14.227 10.168 1.00 0.00 H new ATOM 337 N TRP A 21 3.429 12.871 8.895 1.00 0.00 N ATOM 338 CA TRP A 21 2.559 13.746 8.075 1.00 0.00 C ATOM 339 C TRP A 21 1.144 13.766 8.667 1.00 0.00 C ATOM 340 O TRP A 21 0.472 12.757 8.716 1.00 0.00 O ATOM 341 CB TRP A 21 2.548 13.222 6.612 1.00 0.00 C ATOM 342 CG TRP A 21 1.684 11.955 6.475 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.417 11.971 6.119 1.00 0.00 C ATOM 344 CD2 TRP A 21 2.116 10.718 6.620 1.00 0.00 C ATOM 345 NE1 TRP A 21 0.082 10.672 6.048 1.00 0.00 N ATOM 346 CE2 TRP A 21 1.104 9.814 6.349 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.363 10.246 6.972 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.327 8.466 6.428 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.590 8.879 7.052 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.569 7.993 6.779 1.00 0.00 C ATOM 0 H TRP A 21 2.983 12.025 9.250 1.00 0.00 H new ATOM 0 HA TRP A 21 2.941 14.767 8.077 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.166 13.998 5.949 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.568 13.005 6.294 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.209 12.830 5.928 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.853 10.353 5.792 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.163 10.940 7.185 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.526 7.773 6.214 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.566 8.509 7.328 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.745 6.929 6.841 1.00 0.00 H new ATOM 361 N LEU A 22 0.727 14.936 9.110 1.00 0.00 N ATOM 362 CA LEU A 22 -0.633 15.073 9.714 1.00 0.00 C ATOM 363 C LEU A 22 -1.743 15.144 8.669 1.00 0.00 C ATOM 364 O LEU A 22 -1.585 15.725 7.615 1.00 0.00 O ATOM 365 CB LEU A 22 -0.668 16.399 10.518 1.00 0.00 C ATOM 366 CG LEU A 22 0.058 16.257 11.878 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.850 15.535 12.883 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.372 15.475 11.713 1.00 0.00 C ATOM 0 H LEU A 22 1.273 15.797 9.077 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.807 14.193 10.334 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.199 17.192 9.935 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.703 16.697 10.686 1.00 0.00 H new ATOM 0 HG LEU A 22 0.290 17.255 12.250 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.332 15.439 13.837 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.766 16.109 13.023 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.097 14.544 12.503 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.867 15.386 12.680 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.157 14.480 11.323 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.025 16.003 11.019 1.00 0.00 H new ATOM 380 N ARG A 23 -2.863 14.556 9.020 1.00 0.00 N ATOM 381 CA ARG A 23 -4.039 14.540 8.110 1.00 0.00 C ATOM 382 C ARG A 23 -5.168 15.402 8.729 1.00 0.00 C ATOM 383 O ARG A 23 -5.271 15.486 9.937 1.00 0.00 O ATOM 384 CB ARG A 23 -4.527 13.064 8.004 1.00 0.00 C ATOM 385 CG ARG A 23 -4.236 12.473 6.602 1.00 0.00 C ATOM 386 CD ARG A 23 -2.725 12.398 6.349 1.00 0.00 C ATOM 387 NE ARG A 23 -2.230 13.752 5.981 1.00 0.00 N ATOM 388 CZ ARG A 23 -2.466 14.227 4.790 1.00 0.00 C ATOM 389 NH1 ARG A 23 -3.631 14.755 4.535 1.00 0.00 N ATOM 390 NH2 ARG A 23 -1.521 14.169 3.897 1.00 0.00 N ATOM 0 H ARG A 23 -3.008 14.082 9.912 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.778 14.936 7.128 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.033 12.460 8.765 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.597 13.017 8.205 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.673 11.477 6.524 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.708 13.089 5.837 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.211 12.038 7.240 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.511 11.688 5.550 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.707 14.307 6.659 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.344 14.793 5.263 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -3.829 15.130 3.607 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.618 13.758 4.136 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -1.683 14.534 2.959 1.00 0.00 H new ATOM 404 N PRO A 24 -6.006 16.039 7.899 1.00 0.00 N ATOM 405 CA PRO A 24 -7.089 16.866 8.424 1.00 0.00 C ATOM 406 C PRO A 24 -7.999 16.072 9.352 1.00 0.00 C ATOM 407 O PRO A 24 -7.873 14.871 9.476 1.00 0.00 O ATOM 408 CB PRO A 24 -7.886 17.323 7.186 1.00 0.00 C ATOM 409 CG PRO A 24 -7.173 16.741 5.933 1.00 0.00 C ATOM 410 CD PRO A 24 -5.946 15.959 6.425 1.00 0.00 C ATOM 0 HA PRO A 24 -6.696 17.699 9.007 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.916 16.970 7.240 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.925 18.411 7.135 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.846 16.089 5.377 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.872 17.541 5.256 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.975 14.924 6.085 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.022 16.394 6.044 1.00 0.00 H new ATOM 418 N VAL A 25 -8.902 16.764 9.984 1.00 0.00 N ATOM 419 CA VAL A 25 -9.831 16.082 10.907 1.00 0.00 C ATOM 420 C VAL A 25 -11.019 15.501 10.144 1.00 0.00 C ATOM 421 O VAL A 25 -11.338 15.942 9.058 1.00 0.00 O ATOM 422 CB VAL A 25 -10.341 17.121 11.932 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.242 18.163 12.191 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.579 17.832 11.380 1.00 0.00 C ATOM 0 H VAL A 25 -9.033 17.772 9.898 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.312 15.265 11.408 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.598 16.610 12.860 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.599 18.897 12.913 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.356 17.667 12.586 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.990 18.666 11.257 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.933 18.563 12.107 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.323 18.340 10.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.364 17.100 11.189 1.00 0.00 H new ATOM 434 N LEU A 26 -11.653 14.524 10.729 1.00 0.00 N ATOM 435 CA LEU A 26 -12.817 13.902 10.056 1.00 0.00 C ATOM 436 C LEU A 26 -13.982 14.868 10.004 1.00 0.00 C ATOM 437 O LEU A 26 -14.382 15.315 8.948 1.00 0.00 O ATOM 438 CB LEU A 26 -13.263 12.643 10.854 1.00 0.00 C ATOM 439 CG LEU A 26 -12.247 12.303 11.956 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.454 13.227 13.165 1.00 0.00 C ATOM 441 CD2 LEU A 26 -12.468 10.856 12.397 1.00 0.00 C ATOM 0 H LEU A 26 -11.414 14.133 11.640 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.523 13.632 9.042 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.243 12.818 11.299 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.367 11.796 10.176 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.236 12.436 11.570 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.730 12.979 13.941 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.316 14.264 12.858 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.463 13.095 13.555 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.753 10.601 13.179 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.482 10.743 12.781 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.327 10.190 11.545 1.00 0.00 H new ATOM 453 N ARG A 27 -14.502 15.169 11.149 1.00 0.00 N ATOM 454 CA ARG A 27 -15.650 16.105 11.214 1.00 0.00 C ATOM 455 C ARG A 27 -15.599 16.920 12.490 1.00 0.00 C ATOM 456 O ARG A 27 -16.241 17.946 12.603 1.00 0.00 O ATOM 457 CB ARG A 27 -16.947 15.281 11.217 1.00 0.00 C ATOM 458 CG ARG A 27 -17.057 14.511 9.904 1.00 0.00 C ATOM 459 CD ARG A 27 -18.517 14.110 9.681 1.00 0.00 C ATOM 460 NE ARG A 27 -19.194 13.991 11.004 1.00 0.00 N ATOM 461 CZ ARG A 27 -20.320 14.620 11.207 1.00 0.00 C ATOM 462 NH1 ARG A 27 -21.170 14.727 10.222 1.00 0.00 N ATOM 463 NH2 ARG A 27 -20.561 15.118 12.389 1.00 0.00 N ATOM 0 H ARG A 27 -14.183 14.808 12.048 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.611 16.778 10.358 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.950 14.589 12.059 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.808 15.937 11.340 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.705 15.127 9.076 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -16.424 13.624 9.934 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -19.022 14.854 9.065 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.570 13.163 9.144 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.781 13.423 11.744 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.950 14.323 9.312 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -22.055 15.215 10.362 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -19.875 15.013 13.136 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -21.435 15.613 12.565 1.00 0.00 H new ATOM 477 N SER A 28 -14.834 16.452 13.431 1.00 0.00 N ATOM 478 CA SER A 28 -14.727 17.179 14.706 1.00 0.00 C ATOM 479 C SER A 28 -13.638 18.237 14.638 1.00 0.00 C ATOM 480 O SER A 28 -13.750 19.205 13.911 1.00 0.00 O ATOM 481 CB SER A 28 -14.371 16.168 15.802 1.00 0.00 C ATOM 482 OG SER A 28 -15.566 15.420 15.984 1.00 0.00 O ATOM 0 H SER A 28 -14.281 15.597 13.366 1.00 0.00 H new ATOM 0 HA SER A 28 -15.675 17.674 14.918 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.542 15.528 15.500 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.069 16.668 16.723 1.00 0.00 H new ATOM 0 HG SER A 28 -15.424 14.741 16.676 1.00 0.00 H new ATOM 488 N ASN A 29 -12.603 18.038 15.401 1.00 0.00 N ATOM 489 CA ASN A 29 -11.496 19.026 15.394 1.00 0.00 C ATOM 490 C ASN A 29 -10.164 18.362 15.733 1.00 0.00 C ATOM 491 O ASN A 29 -9.187 19.033 16.002 1.00 0.00 O ATOM 492 CB ASN A 29 -11.803 20.090 16.461 1.00 0.00 C ATOM 493 CG ASN A 29 -11.540 21.483 15.883 1.00 0.00 C ATOM 494 OD1 ASN A 29 -10.441 21.998 15.951 1.00 0.00 O ATOM 495 ND2 ASN A 29 -12.519 22.125 15.308 1.00 0.00 N ATOM 0 H ASN A 29 -12.477 17.240 16.024 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.417 19.467 14.400 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.841 20.008 16.783 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.182 19.927 17.342 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.360 23.054 14.918 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -13.443 21.698 15.248 1.00 0.00 H new ATOM 502 N ARG A 30 -10.143 17.056 15.714 1.00 0.00 N ATOM 503 CA ARG A 30 -8.889 16.348 16.032 1.00 0.00 C ATOM 504 C ARG A 30 -8.017 16.180 14.806 1.00 0.00 C ATOM 505 O ARG A 30 -8.503 16.061 13.705 1.00 0.00 O ATOM 506 CB ARG A 30 -9.252 14.961 16.545 1.00 0.00 C ATOM 507 CG ARG A 30 -10.044 15.091 17.840 1.00 0.00 C ATOM 508 CD ARG A 30 -9.536 14.049 18.817 1.00 0.00 C ATOM 509 NE ARG A 30 -10.487 13.944 19.961 1.00 0.00 N ATOM 510 CZ ARG A 30 -10.779 12.766 20.446 1.00 0.00 C ATOM 511 NH1 ARG A 30 -11.670 12.034 19.834 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.171 12.359 21.527 1.00 0.00 N ATOM 0 H ARG A 30 -10.940 16.459 15.492 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.339 16.930 16.771 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.840 14.428 15.798 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.348 14.376 16.716 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.927 16.091 18.257 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.108 14.947 17.650 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.439 13.084 18.320 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.544 14.324 19.177 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.906 14.784 20.361 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -12.126 12.384 18.991 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.910 11.112 20.198 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.480 12.958 21.980 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.387 11.442 21.919 1.00 0.00 H new ATOM 526 N VAL A 31 -6.740 16.147 15.032 1.00 0.00 N ATOM 527 CA VAL A 31 -5.794 15.986 13.898 1.00 0.00 C ATOM 528 C VAL A 31 -5.286 14.557 13.834 1.00 0.00 C ATOM 529 O VAL A 31 -4.938 13.974 14.842 1.00 0.00 O ATOM 530 CB VAL A 31 -4.594 16.928 14.115 1.00 0.00 C ATOM 531 CG1 VAL A 31 -4.529 17.927 12.959 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.771 17.694 15.430 1.00 0.00 C ATOM 0 H VAL A 31 -6.308 16.224 15.953 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.309 16.225 12.967 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.675 16.343 14.156 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.682 18.598 13.105 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.408 17.388 12.019 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.451 18.508 12.928 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.921 18.359 15.581 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.688 18.281 15.388 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.830 16.987 16.258 1.00 0.00 H new ATOM 542 N GLU A 32 -5.245 14.011 12.651 1.00 0.00 N ATOM 543 CA GLU A 32 -4.759 12.619 12.522 1.00 0.00 C ATOM 544 C GLU A 32 -3.249 12.592 12.323 1.00 0.00 C ATOM 545 O GLU A 32 -2.735 13.102 11.348 1.00 0.00 O ATOM 546 CB GLU A 32 -5.425 11.983 11.299 1.00 0.00 C ATOM 547 CG GLU A 32 -6.811 11.470 11.687 1.00 0.00 C ATOM 548 CD GLU A 32 -7.516 10.934 10.440 1.00 0.00 C ATOM 549 OE1 GLU A 32 -8.085 11.758 9.743 1.00 0.00 O ATOM 550 OE2 GLU A 32 -7.444 9.730 10.253 1.00 0.00 O ATOM 0 H GLU A 32 -5.524 14.465 11.781 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.005 12.071 13.432 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.507 12.714 10.495 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.813 11.163 10.923 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.724 10.683 12.437 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -7.397 12.273 12.134 1.00 0.00 H new ATOM 557 N TYR A 33 -2.572 11.996 13.251 1.00 0.00 N ATOM 558 CA TYR A 33 -1.102 11.913 13.155 1.00 0.00 C ATOM 559 C TYR A 33 -0.710 10.606 12.506 1.00 0.00 C ATOM 560 O TYR A 33 -0.852 9.563 13.104 1.00 0.00 O ATOM 561 CB TYR A 33 -0.551 11.940 14.583 1.00 0.00 C ATOM 562 CG TYR A 33 0.894 12.459 14.601 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.913 11.737 14.008 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.205 13.636 15.255 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.217 12.184 14.071 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.509 14.079 15.319 1.00 0.00 C ATOM 567 CZ TYR A 33 3.525 13.358 14.729 1.00 0.00 C ATOM 568 OH TYR A 33 4.830 13.798 14.805 1.00 0.00 O ATOM 0 H TYR A 33 -2.978 11.559 14.078 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.709 12.739 12.562 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.178 12.576 15.208 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.588 10.938 15.011 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.687 10.816 13.491 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.420 14.214 15.720 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.003 11.611 13.602 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.737 14.999 15.836 1.00 0.00 H new ATOM 0 HH TYR A 33 4.862 14.641 15.303 1.00 0.00 H new ATOM 578 N CYS A 34 -0.223 10.683 11.291 1.00 0.00 N ATOM 579 CA CYS A 34 0.184 9.440 10.584 1.00 0.00 C ATOM 580 C CYS A 34 1.651 9.479 10.165 1.00 0.00 C ATOM 581 O CYS A 34 2.046 10.288 9.347 1.00 0.00 O ATOM 582 CB CYS A 34 -0.685 9.295 9.327 1.00 0.00 C ATOM 583 SG CYS A 34 -2.150 8.236 9.442 1.00 0.00 S ATOM 0 H CYS A 34 -0.092 11.548 10.766 1.00 0.00 H new ATOM 0 HA CYS A 34 0.051 8.598 11.263 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.012 10.291 9.027 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.055 8.912 8.525 1.00 0.00 H new ATOM 588 N TRP A 35 2.426 8.590 10.743 1.00 0.00 N ATOM 589 CA TRP A 35 3.874 8.527 10.417 1.00 0.00 C ATOM 590 C TRP A 35 4.256 7.107 10.017 1.00 0.00 C ATOM 591 O TRP A 35 3.630 6.160 10.435 1.00 0.00 O ATOM 592 CB TRP A 35 4.679 8.922 11.664 1.00 0.00 C ATOM 593 CG TRP A 35 5.160 7.653 12.384 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.281 7.032 12.084 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.546 7.063 13.395 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.341 6.022 12.963 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.276 5.969 13.838 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.348 7.375 14.020 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.821 5.207 14.894 1.00 0.00 C ATOM 600 CZ3 TRP A 35 2.896 6.607 15.076 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.632 5.526 15.512 1.00 0.00 C ATOM 0 H TRP A 35 2.109 7.905 11.429 1.00 0.00 H new ATOM 0 HA TRP A 35 4.089 9.206 9.592 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.532 9.538 11.380 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.062 9.522 12.334 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.990 7.279 11.308 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.108 5.350 12.983 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.767 8.220 13.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.397 4.360 15.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 1.963 6.854 15.561 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.276 4.929 16.339 1.00 0.00 H new ATOM 612 N CYS A 36 5.282 6.984 9.222 1.00 0.00 N ATOM 613 CA CYS A 36 5.711 5.623 8.785 1.00 0.00 C ATOM 614 C CYS A 36 6.622 4.952 9.805 1.00 0.00 C ATOM 615 O CYS A 36 7.701 5.419 10.073 1.00 0.00 O ATOM 616 CB CYS A 36 6.490 5.764 7.479 1.00 0.00 C ATOM 617 SG CYS A 36 6.326 4.434 6.260 1.00 0.00 S ATOM 0 H CYS A 36 5.838 7.758 8.858 1.00 0.00 H new ATOM 0 HA CYS A 36 4.818 5.009 8.668 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.184 6.696 7.004 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.547 5.865 7.727 1.00 0.00 H new ATOM 622 N ASN A 37 6.182 3.850 10.341 1.00 0.00 N ATOM 623 CA ASN A 37 7.025 3.151 11.338 1.00 0.00 C ATOM 624 C ASN A 37 7.940 2.155 10.641 1.00 0.00 C ATOM 625 O ASN A 37 8.897 1.674 11.214 1.00 0.00 O ATOM 626 CB ASN A 37 6.107 2.390 12.307 1.00 0.00 C ATOM 627 CG ASN A 37 6.907 1.287 13.002 1.00 0.00 C ATOM 628 OD1 ASN A 37 6.931 0.152 12.567 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.573 1.577 14.085 1.00 0.00 N ATOM 0 H ASN A 37 5.286 3.410 10.133 1.00 0.00 H new ATOM 0 HA ASN A 37 7.632 3.879 11.876 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.692 3.075 13.046 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.266 1.958 11.765 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.110 0.853 14.562 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.557 2.528 14.455 1.00 0.00 H new ATOM 636 N SER A 38 7.628 1.872 9.404 1.00 0.00 N ATOM 637 CA SER A 38 8.456 0.913 8.634 1.00 0.00 C ATOM 638 C SER A 38 8.000 0.858 7.183 1.00 0.00 C ATOM 639 O SER A 38 8.798 0.693 6.282 1.00 0.00 O ATOM 640 CB SER A 38 8.289 -0.484 9.254 1.00 0.00 C ATOM 641 OG SER A 38 6.933 -0.817 8.997 1.00 0.00 O ATOM 0 H SER A 38 6.835 2.266 8.898 1.00 0.00 H new ATOM 0 HA SER A 38 9.497 1.234 8.667 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.969 -1.205 8.801 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.501 -0.474 10.323 1.00 0.00 H new ATOM 0 HG SER A 38 6.884 -1.413 8.221 1.00 0.00 H new ATOM 647 N GLY A 39 6.719 0.996 6.984 1.00 0.00 N ATOM 648 CA GLY A 39 6.183 0.954 5.595 1.00 0.00 C ATOM 649 C GLY A 39 4.695 0.606 5.618 1.00 0.00 C ATOM 650 O GLY A 39 4.132 0.216 4.613 1.00 0.00 O ATOM 0 H GLY A 39 6.024 1.135 7.717 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.332 1.919 5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.729 0.215 5.008 1.00 0.00 H new ATOM 654 N ARG A 40 4.095 0.755 6.775 1.00 0.00 N ATOM 655 CA ARG A 40 2.642 0.443 6.909 1.00 0.00 C ATOM 656 C ARG A 40 1.870 1.671 7.377 1.00 0.00 C ATOM 657 O ARG A 40 0.693 1.596 7.670 1.00 0.00 O ATOM 658 CB ARG A 40 2.487 -0.663 7.966 1.00 0.00 C ATOM 659 CG ARG A 40 3.062 -0.166 9.296 1.00 0.00 C ATOM 660 CD ARG A 40 3.187 -1.346 10.265 1.00 0.00 C ATOM 661 NE ARG A 40 4.445 -2.087 9.966 1.00 0.00 N ATOM 662 CZ ARG A 40 5.137 -2.602 10.949 1.00 0.00 C ATOM 663 NH1 ARG A 40 4.513 -2.975 12.033 1.00 0.00 N ATOM 664 NH2 ARG A 40 6.429 -2.724 10.813 1.00 0.00 N ATOM 0 H ARG A 40 4.550 1.079 7.629 1.00 0.00 H new ATOM 0 HA ARG A 40 2.250 0.127 5.942 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.436 -0.925 8.085 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.007 -1.566 7.645 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.038 0.292 9.135 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.415 0.602 9.721 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.196 -0.988 11.295 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.327 -2.008 10.165 1.00 0.00 H new ATOM 0 HE ARG A 40 4.764 -2.192 9.003 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.502 -2.863 12.103 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.037 -3.379 12.810 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.882 -2.420 9.951 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.986 -3.123 11.569 1.00 0.00 H new ATOM 678 N ALA A 41 2.551 2.781 7.437 1.00 0.00 N ATOM 679 CA ALA A 41 1.887 4.029 7.882 1.00 0.00 C ATOM 680 C ALA A 41 1.288 3.858 9.269 1.00 0.00 C ATOM 681 O ALA A 41 0.162 3.424 9.415 1.00 0.00 O ATOM 682 CB ALA A 41 0.760 4.380 6.894 1.00 0.00 C ATOM 0 H ALA A 41 3.538 2.874 7.197 1.00 0.00 H new ATOM 0 HA ALA A 41 2.630 4.826 7.915 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.267 5.297 7.215 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.180 4.523 5.899 1.00 0.00 H new ATOM 0 HB3 ALA A 41 0.033 3.568 6.867 1.00 0.00 H new ATOM 688 N GLN A 42 2.054 4.202 10.266 1.00 0.00 N ATOM 689 CA GLN A 42 1.555 4.073 11.648 1.00 0.00 C ATOM 690 C GLN A 42 0.865 5.363 12.019 1.00 0.00 C ATOM 691 O GLN A 42 1.271 6.407 11.567 1.00 0.00 O ATOM 692 CB GLN A 42 2.763 3.858 12.574 1.00 0.00 C ATOM 693 CG GLN A 42 2.455 2.727 13.558 1.00 0.00 C ATOM 694 CD GLN A 42 1.164 3.045 14.314 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.256 2.242 14.376 1.00 0.00 O ATOM 696 NE2 GLN A 42 1.044 4.204 14.903 1.00 0.00 N ATOM 0 H GLN A 42 3.003 4.566 10.176 1.00 0.00 H new ATOM 0 HA GLN A 42 0.861 3.238 11.740 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.647 3.612 11.986 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.987 4.776 13.117 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.352 1.783 13.023 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.280 2.607 14.260 1.00 0.00 H new ATOM 0 HE21 GLN A 42 1.804 4.882 14.854 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.190 4.431 15.412 1.00 0.00 H new ATOM 705 N CYS A 43 -0.167 5.300 12.818 1.00 0.00 N ATOM 706 CA CYS A 43 -0.836 6.573 13.172 1.00 0.00 C ATOM 707 C CYS A 43 -1.502 6.563 14.530 1.00 0.00 C ATOM 708 O CYS A 43 -1.696 5.534 15.146 1.00 0.00 O ATOM 709 CB CYS A 43 -1.918 6.853 12.115 1.00 0.00 C ATOM 710 SG CYS A 43 -1.491 6.571 10.380 1.00 0.00 S ATOM 0 H CYS A 43 -0.561 4.452 13.226 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.061 7.339 13.204 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.785 6.237 12.351 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.228 7.893 12.219 1.00 0.00 H new ATOM 715 N HIS A 44 -1.839 7.749 14.956 1.00 0.00 N ATOM 716 CA HIS A 44 -2.505 7.933 16.261 1.00 0.00 C ATOM 717 C HIS A 44 -3.296 9.224 16.209 1.00 0.00 C ATOM 718 O HIS A 44 -3.190 9.960 15.246 1.00 0.00 O ATOM 719 CB HIS A 44 -1.450 7.999 17.391 1.00 0.00 C ATOM 720 CG HIS A 44 -0.552 9.225 17.229 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.624 9.195 16.806 1.00 0.00 N ATOM 722 CD2 HIS A 44 -0.797 10.547 17.542 1.00 0.00 C ATOM 723 CE1 HIS A 44 1.153 10.347 16.819 1.00 0.00 C ATOM 724 NE2 HIS A 44 0.318 11.282 17.274 1.00 0.00 N ATOM 0 H HIS A 44 -1.674 8.612 14.438 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.170 7.094 16.466 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.950 8.035 18.359 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.842 7.094 17.380 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -1.724 10.936 17.936 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.164 10.548 16.498 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.473 12.283 17.391 1.00 0.00 H new ATOM 732 N SER A 45 -4.074 9.489 17.226 1.00 0.00 N ATOM 733 CA SER A 45 -4.875 10.748 17.214 1.00 0.00 C ATOM 734 C SER A 45 -4.681 11.581 18.469 1.00 0.00 C ATOM 735 O SER A 45 -4.962 11.146 19.568 1.00 0.00 O ATOM 736 CB SER A 45 -6.354 10.367 17.102 1.00 0.00 C ATOM 737 OG SER A 45 -7.016 11.604 16.884 1.00 0.00 O ATOM 0 H SER A 45 -4.189 8.900 18.051 1.00 0.00 H new ATOM 0 HA SER A 45 -4.541 11.351 16.370 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.525 9.673 16.279 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.710 9.879 18.010 1.00 0.00 H new ATOM 0 HG SER A 45 -7.980 11.449 16.798 1.00 0.00 H new ATOM 743 N VAL A 46 -4.195 12.774 18.260 1.00 0.00 N ATOM 744 CA VAL A 46 -3.953 13.705 19.387 1.00 0.00 C ATOM 745 C VAL A 46 -4.586 15.083 19.032 1.00 0.00 C ATOM 746 O VAL A 46 -4.128 15.729 18.112 1.00 0.00 O ATOM 747 CB VAL A 46 -2.431 13.890 19.538 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.149 15.227 20.229 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.867 12.754 20.393 1.00 0.00 C ATOM 0 H VAL A 46 -3.953 13.144 17.341 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.386 13.315 20.308 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.962 13.879 18.554 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.073 15.361 20.337 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.557 16.040 19.629 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.616 15.233 21.214 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.790 12.881 20.502 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.336 12.772 21.377 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.072 11.799 19.910 1.00 0.00 H new ATOM 759 N PRO A 47 -5.627 15.530 19.759 1.00 0.00 N ATOM 760 CA PRO A 47 -6.246 16.819 19.446 1.00 0.00 C ATOM 761 C PRO A 47 -5.258 17.967 19.563 1.00 0.00 C ATOM 762 O PRO A 47 -4.119 17.778 19.943 1.00 0.00 O ATOM 763 CB PRO A 47 -7.366 16.997 20.486 1.00 0.00 C ATOM 764 CG PRO A 47 -7.352 15.741 21.408 1.00 0.00 C ATOM 765 CD PRO A 47 -6.214 14.828 20.920 1.00 0.00 C ATOM 0 HA PRO A 47 -6.613 16.829 18.420 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.206 17.903 21.070 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.333 17.101 19.994 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.195 16.029 22.447 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.309 15.220 21.363 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.471 14.671 21.702 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.591 13.845 20.637 1.00 0.00 H new