USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 CYS SG : rot -174:sc= 0.268 USER MOD Set 1.2: A 9 CYS SG : rot -86:sc= 0.985 USER MOD Set 1.3: A 26 CYS SG : rot -150:sc= -0.724 USER MOD Set 1.4: A 29 CYS SG : rot 157:sc= -0.171 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -113:sc= 0.355 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot -35:sc= 0.437 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= -0.424 (180deg=-1.53!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.25 X(o=-0.25,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.684 2.352 -3.400 1.00 1.00 N ATOM 2 CA MET A 1 3.168 1.510 -2.336 1.00 1.00 C ATOM 3 C MET A 1 3.682 1.971 -0.971 1.00 1.00 C ATOM 4 O MET A 1 2.895 2.279 -0.078 1.00 1.00 O ATOM 5 CB MET A 1 3.595 0.061 -2.579 1.00 1.00 C ATOM 6 CG MET A 1 2.498 -0.719 -3.307 1.00 1.00 C ATOM 7 SD MET A 1 2.595 -2.450 -2.881 1.00 1.00 S ATOM 8 CE MET A 1 1.221 -3.081 -3.832 1.00 1.00 C ATOM 0 H1 MET A 1 3.320 2.017 -4.315 1.00 1.00 H new ATOM 0 H2 MET A 1 3.379 3.334 -3.244 1.00 1.00 H new ATOM 0 H3 MET A 1 4.723 2.309 -3.404 1.00 1.00 H new ATOM 0 HA MET A 1 2.080 1.584 -2.337 1.00 1.00 H new ATOM 0 HB2 MET A 1 4.512 0.042 -3.168 1.00 1.00 H new ATOM 0 HB3 MET A 1 3.818 -0.421 -1.627 1.00 1.00 H new ATOM 0 HG2 MET A 1 1.519 -0.324 -3.037 1.00 1.00 H new ATOM 0 HG3 MET A 1 2.606 -0.595 -4.385 1.00 1.00 H new ATOM 0 HE1 MET A 1 1.137 -4.157 -3.680 1.00 1.00 H new ATOM 0 HE2 MET A 1 0.300 -2.596 -3.507 1.00 1.00 H new ATOM 0 HE3 MET A 1 1.386 -2.875 -4.890 1.00 1.00 H new ATOM 18 N ASP A 2 5.002 2.007 -0.854 1.00 1.00 N ATOM 19 CA ASP A 2 5.632 2.426 0.387 1.00 1.00 C ATOM 20 C ASP A 2 5.375 3.919 0.604 1.00 1.00 C ATOM 21 O ASP A 2 6.114 4.761 0.096 1.00 1.00 O ATOM 22 CB ASP A 2 7.145 2.210 0.337 1.00 1.00 C ATOM 23 CG ASP A 2 7.587 0.848 -0.203 1.00 1.00 C ATOM 24 OD1 ASP A 2 8.271 0.760 -1.233 1.00 1.00 O ATOM 25 OD2 ASP A 2 7.193 -0.166 0.491 1.00 1.00 O ATOM 0 H ASP A 2 5.652 1.753 -1.598 1.00 1.00 H new ATOM 0 HA ASP A 2 5.210 1.832 1.197 1.00 1.00 H new ATOM 0 HB2 ASP A 2 7.588 2.990 -0.282 1.00 1.00 H new ATOM 0 HB3 ASP A 2 7.548 2.333 1.342 1.00 1.00 H new ATOM 31 N ILE A 3 4.324 4.201 1.361 1.00 1.00 N ATOM 32 CA ILE A 3 3.961 5.578 1.652 1.00 1.00 C ATOM 33 C ILE A 3 3.612 5.706 3.136 1.00 1.00 C ATOM 34 O ILE A 3 2.865 4.911 3.703 1.00 1.00 O ATOM 35 CB ILE A 3 2.846 6.048 0.716 1.00 1.00 C ATOM 36 CG1 ILE A 3 3.334 6.108 -0.732 1.00 1.00 C ATOM 37 CG2 ILE A 3 2.265 7.384 1.182 1.00 1.00 C ATOM 38 CD1 ILE A 3 2.247 5.635 -1.699 1.00 1.00 C ATOM 0 H ILE A 3 3.713 3.500 1.781 1.00 1.00 H new ATOM 0 HA ILE A 3 4.805 6.242 1.464 1.00 1.00 H new ATOM 0 HB ILE A 3 2.039 5.316 0.753 1.00 1.00 H new ATOM 0 HG12 ILE A 3 3.626 7.129 -0.979 1.00 1.00 H new ATOM 0 HG13 ILE A 3 4.222 5.486 -0.846 1.00 1.00 H new ATOM 0 HG21 ILE A 3 1.475 7.695 0.499 1.00 1.00 H new ATOM 0 HG22 ILE A 3 1.854 7.272 2.185 1.00 1.00 H new ATOM 0 HG23 ILE A 3 3.052 8.138 1.194 1.00 1.00 H new ATOM 0 HD11 ILE A 3 2.621 5.688 -2.721 1.00 1.00 H new ATOM 0 HD12 ILE A 3 1.975 4.606 -1.465 1.00 1.00 H new ATOM 0 HD13 ILE A 3 1.369 6.274 -1.600 1.00 1.00 H new ATOM 50 N TYR A 4 4.179 6.740 3.763 1.00 1.00 N ATOM 51 CA TYR A 4 3.951 6.998 5.170 1.00 1.00 C ATOM 52 C TYR A 4 3.250 8.338 5.342 1.00 1.00 C ATOM 53 O TYR A 4 3.926 9.334 5.597 1.00 1.00 O ATOM 54 CB TYR A 4 5.285 6.986 5.911 1.00 1.00 C ATOM 55 CG TYR A 4 5.645 5.635 6.482 1.00 1.00 C ATOM 56 CD1 TYR A 4 5.398 4.474 5.741 1.00 1.00 C ATOM 57 CD2 TYR A 4 6.227 5.545 7.752 1.00 1.00 C ATOM 58 CE1 TYR A 4 5.731 3.221 6.272 1.00 1.00 C ATOM 59 CE2 TYR A 4 6.560 4.293 8.282 1.00 1.00 C ATOM 60 CZ TYR A 4 6.312 3.131 7.542 1.00 1.00 C ATOM 61 OH TYR A 4 6.638 1.911 8.059 1.00 1.00 O ATOM 0 H TYR A 4 4.800 7.409 3.308 1.00 1.00 H new ATOM 0 HA TYR A 4 3.312 6.220 5.587 1.00 1.00 H new ATOM 0 HB2 TYR A 4 6.073 7.305 5.229 1.00 1.00 H new ATOM 0 HB3 TYR A 4 5.249 7.716 6.720 1.00 1.00 H new ATOM 0 HD1 TYR A 4 4.951 4.544 4.760 1.00 1.00 H new ATOM 0 HD2 TYR A 4 6.419 6.441 8.323 1.00 1.00 H new ATOM 0 HE1 TYR A 4 5.539 2.324 5.701 1.00 1.00 H new ATOM 0 HE2 TYR A 4 7.008 4.224 9.262 1.00 1.00 H new ATOM 0 HH TYR A 4 7.033 2.027 8.948 1.00 1.00 H new ATOM 71 N VAL A 5 1.933 8.341 5.202 1.00 1.00 N ATOM 72 CA VAL A 5 1.168 9.568 5.346 1.00 1.00 C ATOM 73 C VAL A 5 0.695 9.701 6.795 1.00 1.00 C ATOM 74 O VAL A 5 -0.030 8.844 7.298 1.00 1.00 O ATOM 75 CB VAL A 5 0.017 9.589 4.337 1.00 1.00 C ATOM 76 CG1 VAL A 5 -0.744 10.914 4.403 1.00 1.00 C ATOM 77 CG2 VAL A 5 0.526 9.317 2.920 1.00 1.00 C ATOM 0 H VAL A 5 1.376 7.513 4.990 1.00 1.00 H new ATOM 0 HA VAL A 5 1.791 10.435 5.126 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.677 8.791 4.602 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -1.557 10.903 3.677 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.154 11.049 5.404 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.065 11.735 4.176 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.311 9.337 2.222 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.250 10.082 2.640 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.002 8.337 2.886 1.00 1.00 H new ATOM 87 N CYS A 6 1.126 10.784 7.427 1.00 1.00 N ATOM 88 CA CYS A 6 0.756 11.041 8.809 1.00 1.00 C ATOM 89 C CYS A 6 -0.768 11.147 8.886 1.00 1.00 C ATOM 90 O CYS A 6 -1.415 11.566 7.926 1.00 1.00 O ATOM 91 CB CYS A 6 1.444 12.294 9.356 1.00 1.00 C ATOM 92 SG CYS A 6 1.387 12.468 11.176 1.00 1.00 S ATOM 0 H CYS A 6 1.728 11.493 7.008 1.00 1.00 H new ATOM 0 HA CYS A 6 1.094 10.218 9.438 1.00 1.00 H new ATOM 0 HB2 CYS A 6 2.487 12.287 9.038 1.00 1.00 H new ATOM 0 HB3 CYS A 6 0.980 13.172 8.906 1.00 1.00 H new ATOM 0 HG CYS A 6 1.888 13.618 11.518 1.00 1.00 H new ATOM 97 N THR A 7 -1.299 10.763 10.037 1.00 1.00 N ATOM 98 CA THR A 7 -2.736 10.810 10.252 1.00 1.00 C ATOM 99 C THR A 7 -3.090 11.919 11.245 1.00 1.00 C ATOM 100 O THR A 7 -4.202 11.955 11.770 1.00 1.00 O ATOM 101 CB THR A 7 -3.192 9.422 10.704 1.00 1.00 C ATOM 102 OG1 THR A 7 -2.300 9.091 11.765 1.00 1.00 O ATOM 103 CG2 THR A 7 -2.929 8.346 9.648 1.00 1.00 C ATOM 0 H THR A 7 -0.760 10.418 10.831 1.00 1.00 H new ATOM 0 HA THR A 7 -3.266 11.058 9.332 1.00 1.00 H new ATOM 0 HB THR A 7 -4.256 9.449 10.938 1.00 1.00 H new ATOM 0 HG1 THR A 7 -1.728 8.344 11.491 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.271 7.380 10.020 1.00 1.00 H new ATOM 0 HG22 THR A 7 -3.467 8.594 8.733 1.00 1.00 H new ATOM 0 HG23 THR A 7 -1.861 8.296 9.438 1.00 1.00 H new ATOM 111 N VAL A 8 -2.124 12.797 11.471 1.00 1.00 N ATOM 112 CA VAL A 8 -2.320 13.904 12.392 1.00 1.00 C ATOM 113 C VAL A 8 -2.393 15.212 11.602 1.00 1.00 C ATOM 114 O VAL A 8 -3.330 15.992 11.769 1.00 1.00 O ATOM 115 CB VAL A 8 -1.216 13.906 13.451 1.00 1.00 C ATOM 116 CG1 VAL A 8 -1.275 15.177 14.303 1.00 1.00 C ATOM 117 CG2 VAL A 8 -1.295 12.654 14.328 1.00 1.00 C ATOM 0 H VAL A 8 -1.204 12.765 11.033 1.00 1.00 H new ATOM 0 HA VAL A 8 -3.264 13.794 12.926 1.00 1.00 H new ATOM 0 HB VAL A 8 -0.256 13.893 12.934 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -0.480 15.153 15.048 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -1.147 16.050 13.663 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.241 15.234 14.805 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -0.499 12.680 15.072 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.261 12.623 14.831 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -1.181 11.766 13.706 1.00 1.00 H new ATOM 127 N CYS A 9 -1.392 15.412 10.757 1.00 1.00 N ATOM 128 CA CYS A 9 -1.330 16.613 9.941 1.00 1.00 C ATOM 129 C CYS A 9 -1.625 16.222 8.491 1.00 1.00 C ATOM 130 O CYS A 9 -2.026 17.063 7.687 1.00 1.00 O ATOM 131 CB CYS A 9 0.018 17.323 10.078 1.00 1.00 C ATOM 132 SG CYS A 9 1.456 16.207 10.270 1.00 1.00 S ATOM 0 H CYS A 9 -0.617 14.763 10.620 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.078 17.328 10.284 1.00 1.00 H new ATOM 0 HB2 CYS A 9 0.175 17.947 9.198 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -0.024 17.990 10.939 1.00 1.00 H new ATOM 0 HG CYS A 9 1.601 15.899 11.524 1.00 1.00 H new ATOM 137 N GLY A 10 -1.415 14.947 8.200 1.00 1.00 N ATOM 138 CA GLY A 10 -1.653 14.436 6.862 1.00 1.00 C ATOM 139 C GLY A 10 -0.372 14.470 6.026 1.00 1.00 C ATOM 140 O GLY A 10 -0.375 14.244 4.818 1.00 1.00 O ATOM 0 H GLY A 10 -1.082 14.252 8.869 1.00 1.00 H new ATOM 0 HA2 GLY A 10 -2.026 13.414 6.920 1.00 1.00 H new ATOM 0 HA3 GLY A 10 -2.426 15.030 6.374 1.00 1.00 H new ATOM 144 N TYR A 11 0.738 14.762 6.707 1.00 1.00 N ATOM 145 CA TYR A 11 2.033 14.835 6.060 1.00 1.00 C ATOM 146 C TYR A 11 2.170 13.706 5.049 1.00 1.00 C ATOM 147 O TYR A 11 1.492 12.690 5.197 1.00 1.00 O ATOM 148 CB TYR A 11 3.133 14.753 7.116 1.00 1.00 C ATOM 149 CG TYR A 11 4.510 15.047 6.574 1.00 1.00 C ATOM 150 CD1 TYR A 11 4.704 16.121 5.697 1.00 1.00 C ATOM 151 CD2 TYR A 11 5.596 14.244 6.949 1.00 1.00 C ATOM 152 CE1 TYR A 11 5.983 16.392 5.194 1.00 1.00 C ATOM 153 CE2 TYR A 11 6.873 14.515 6.446 1.00 1.00 C ATOM 154 CZ TYR A 11 7.067 15.589 5.569 1.00 1.00 C ATOM 155 OH TYR A 11 8.313 15.854 5.079 1.00 1.00 O ATOM 0 H TYR A 11 0.757 14.951 7.709 1.00 1.00 H new ATOM 0 HA TYR A 11 2.126 15.783 5.530 1.00 1.00 H new ATOM 0 HB2 TYR A 11 2.909 15.456 7.918 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.130 13.756 7.556 1.00 1.00 H new ATOM 0 HD1 TYR A 11 3.868 16.740 5.408 1.00 1.00 H new ATOM 0 HD2 TYR A 11 5.447 13.416 7.626 1.00 1.00 H new ATOM 0 HE1 TYR A 11 6.133 17.220 4.517 1.00 1.00 H new ATOM 0 HE2 TYR A 11 7.709 13.896 6.734 1.00 1.00 H new ATOM 0 HH TYR A 11 8.951 15.203 5.439 1.00 1.00 H new ATOM 165 N GLU A 12 3.027 13.898 4.058 1.00 1.00 N ATOM 166 CA GLU A 12 3.234 12.882 3.039 1.00 1.00 C ATOM 167 C GLU A 12 4.718 12.525 2.938 1.00 1.00 C ATOM 168 O GLU A 12 5.594 13.386 2.875 1.00 1.00 O ATOM 169 CB GLU A 12 2.687 13.343 1.687 1.00 1.00 C ATOM 170 CG GLU A 12 1.250 12.859 1.483 1.00 1.00 C ATOM 171 CD GLU A 12 0.264 14.028 1.547 1.00 1.00 C ATOM 172 OE1 GLU A 12 0.439 14.943 2.365 1.00 1.00 O ATOM 173 OE2 GLU A 12 -0.712 13.964 0.707 1.00 1.00 O ATOM 0 H GLU A 12 3.587 14.742 3.938 1.00 1.00 H new ATOM 0 HA GLU A 12 2.685 11.986 3.330 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.720 14.431 1.629 1.00 1.00 H new ATOM 0 HB3 GLU A 12 3.320 12.962 0.886 1.00 1.00 H new ATOM 0 HG2 GLU A 12 1.164 12.359 0.518 1.00 1.00 H new ATOM 0 HG3 GLU A 12 0.998 12.124 2.247 1.00 1.00 H new ATOM 181 N TYR A 13 4.985 11.218 2.924 1.00 1.00 N ATOM 182 CA TYR A 13 6.341 10.717 2.833 1.00 1.00 C ATOM 183 C TYR A 13 6.363 9.430 2.019 1.00 1.00 C ATOM 184 O TYR A 13 5.305 8.836 1.817 1.00 1.00 O ATOM 185 CB TYR A 13 6.888 10.477 4.238 1.00 1.00 C ATOM 186 CG TYR A 13 8.333 10.041 4.256 1.00 1.00 C ATOM 187 CD1 TYR A 13 9.339 10.934 3.863 1.00 1.00 C ATOM 188 CD2 TYR A 13 8.669 8.746 4.665 1.00 1.00 C ATOM 189 CE1 TYR A 13 10.679 10.530 3.879 1.00 1.00 C ATOM 190 CE2 TYR A 13 10.010 8.341 4.682 1.00 1.00 C ATOM 191 CZ TYR A 13 11.014 9.234 4.289 1.00 1.00 C ATOM 192 OH TYR A 13 12.320 8.841 4.304 1.00 1.00 O ATOM 0 H TYR A 13 4.271 10.491 2.975 1.00 1.00 H new ATOM 0 HA TYR A 13 6.971 11.451 2.331 1.00 1.00 H new ATOM 0 HB2 TYR A 13 6.786 11.393 4.820 1.00 1.00 H new ATOM 0 HB3 TYR A 13 6.281 9.717 4.730 1.00 1.00 H new ATOM 0 HD1 TYR A 13 9.080 11.934 3.548 1.00 1.00 H new ATOM 0 HD2 TYR A 13 7.894 8.058 4.968 1.00 1.00 H new ATOM 0 HE1 TYR A 13 11.454 11.218 3.575 1.00 1.00 H new ATOM 0 HE2 TYR A 13 10.269 7.341 4.998 1.00 1.00 H new ATOM 0 HH TYR A 13 12.796 9.259 3.556 1.00 1.00 H new ATOM 202 N ASP A 14 7.545 9.029 1.575 1.00 1.00 N ATOM 203 CA ASP A 14 7.676 7.815 0.789 1.00 1.00 C ATOM 204 C ASP A 14 8.912 7.041 1.256 1.00 1.00 C ATOM 205 O ASP A 14 10.022 7.225 0.760 1.00 1.00 O ATOM 206 CB ASP A 14 7.853 8.137 -0.697 1.00 1.00 C ATOM 207 CG ASP A 14 7.394 7.037 -1.656 1.00 1.00 C ATOM 208 OD1 ASP A 14 8.032 5.979 -1.767 1.00 1.00 O ATOM 209 OD2 ASP A 14 6.318 7.303 -2.316 1.00 1.00 O ATOM 0 H ASP A 14 8.421 9.524 1.745 1.00 1.00 H new ATOM 0 HA ASP A 14 6.769 7.226 0.925 1.00 1.00 H new ATOM 0 HB2 ASP A 14 7.301 9.049 -0.924 1.00 1.00 H new ATOM 0 HB3 ASP A 14 8.906 8.346 -0.885 1.00 1.00 H new ATOM 215 N PRO A 15 8.689 6.160 2.233 1.00 1.00 N ATOM 216 CA PRO A 15 9.710 5.321 2.823 1.00 1.00 C ATOM 217 C PRO A 15 10.723 4.924 1.758 1.00 1.00 C ATOM 218 O PRO A 15 10.467 3.976 1.020 1.00 1.00 O ATOM 219 CB PRO A 15 8.959 4.099 3.346 1.00 1.00 C ATOM 220 CG PRO A 15 7.636 4.796 3.844 1.00 1.00 C ATOM 221 CD PRO A 15 7.397 5.919 2.837 1.00 1.00 C ATOM 0 HA PRO A 15 10.263 5.821 3.618 1.00 1.00 H new ATOM 0 HB2 PRO A 15 8.774 3.357 2.569 1.00 1.00 H new ATOM 0 HB3 PRO A 15 9.493 3.592 4.150 1.00 1.00 H new ATOM 0 HG2 PRO A 15 6.801 4.096 3.864 1.00 1.00 H new ATOM 0 HG3 PRO A 15 7.749 5.186 4.855 1.00 1.00 H new ATOM 0 HD2 PRO A 15 6.659 5.628 2.089 1.00 1.00 H new ATOM 0 HD3 PRO A 15 7.017 6.815 3.328 1.00 1.00 H new ATOM 229 N ALA A 16 11.834 5.644 1.699 1.00 1.00 N ATOM 230 CA ALA A 16 12.864 5.350 0.718 1.00 1.00 C ATOM 231 C ALA A 16 14.055 6.285 0.938 1.00 1.00 C ATOM 232 O ALA A 16 14.298 7.185 0.135 1.00 1.00 O ATOM 233 CB ALA A 16 12.280 5.472 -0.690 1.00 1.00 C ATOM 0 H ALA A 16 12.043 6.430 2.315 1.00 1.00 H new ATOM 0 HA ALA A 16 13.222 4.327 0.834 1.00 1.00 H new ATOM 0 HB1 ALA A 16 13.054 5.251 -1.425 1.00 1.00 H new ATOM 0 HB2 ALA A 16 11.458 4.766 -0.805 1.00 1.00 H new ATOM 0 HB3 ALA A 16 11.912 6.486 -0.844 1.00 1.00 H new ATOM 239 N PHE A 17 14.764 6.041 2.030 1.00 1.00 N ATOM 240 CA PHE A 17 15.924 6.851 2.365 1.00 1.00 C ATOM 241 C PHE A 17 17.127 5.970 2.709 1.00 1.00 C ATOM 242 O PHE A 17 17.024 4.744 2.708 1.00 1.00 O ATOM 243 CB PHE A 17 15.547 7.683 3.592 1.00 1.00 C ATOM 244 CG PHE A 17 15.493 9.189 3.330 1.00 1.00 C ATOM 245 CD1 PHE A 17 14.787 9.670 2.271 1.00 1.00 C ATOM 246 CD2 PHE A 17 16.150 10.048 4.156 1.00 1.00 C ATOM 247 CE1 PHE A 17 14.736 11.068 2.028 1.00 1.00 C ATOM 248 CE2 PHE A 17 16.099 11.446 3.912 1.00 1.00 C ATOM 249 CZ PHE A 17 15.393 11.926 2.854 1.00 1.00 C ATOM 0 H PHE A 17 14.558 5.295 2.694 1.00 1.00 H new ATOM 0 HA PHE A 17 16.199 7.478 1.517 1.00 1.00 H new ATOM 0 HB2 PHE A 17 14.574 7.353 3.957 1.00 1.00 H new ATOM 0 HB3 PHE A 17 16.268 7.488 4.386 1.00 1.00 H new ATOM 0 HD1 PHE A 17 14.265 8.988 1.615 1.00 1.00 H new ATOM 0 HD2 PHE A 17 16.710 9.667 4.997 1.00 1.00 H new ATOM 0 HE1 PHE A 17 14.176 11.450 1.187 1.00 1.00 H new ATOM 0 HE2 PHE A 17 16.621 12.128 4.567 1.00 1.00 H new ATOM 0 HZ PHE A 17 15.354 12.989 2.669 1.00 1.00 H new ATOM 259 N GLU A 18 18.239 6.630 2.997 1.00 1.00 N ATOM 260 CA GLU A 18 19.460 5.922 3.343 1.00 1.00 C ATOM 261 C GLU A 18 19.203 4.952 4.499 1.00 1.00 C ATOM 262 O GLU A 18 19.175 3.738 4.299 1.00 1.00 O ATOM 263 CB GLU A 18 20.583 6.903 3.691 1.00 1.00 C ATOM 264 CG GLU A 18 20.590 8.091 2.728 1.00 1.00 C ATOM 265 CD GLU A 18 22.019 8.477 2.344 1.00 1.00 C ATOM 266 OE1 GLU A 18 22.435 8.256 1.198 1.00 1.00 O ATOM 267 OE2 GLU A 18 22.708 9.028 3.287 1.00 1.00 O ATOM 0 H GLU A 18 18.320 7.647 2.998 1.00 1.00 H new ATOM 0 HA GLU A 18 19.780 5.346 2.475 1.00 1.00 H new ATOM 0 HB2 GLU A 18 20.456 7.259 4.713 1.00 1.00 H new ATOM 0 HB3 GLU A 18 21.544 6.391 3.649 1.00 1.00 H new ATOM 0 HG2 GLU A 18 20.024 7.840 1.831 1.00 1.00 H new ATOM 0 HG3 GLU A 18 20.092 8.942 3.192 1.00 1.00 H new ATOM 275 N ASP A 19 19.021 5.523 5.679 1.00 1.00 N ATOM 276 CA ASP A 19 18.766 4.724 6.866 1.00 1.00 C ATOM 277 C ASP A 19 17.649 5.375 7.684 1.00 1.00 C ATOM 278 O ASP A 19 17.387 6.569 7.544 1.00 1.00 O ATOM 279 CB ASP A 19 20.011 4.640 7.751 1.00 1.00 C ATOM 280 CG ASP A 19 20.004 3.499 8.769 1.00 1.00 C ATOM 281 OD1 ASP A 19 20.271 3.706 9.964 1.00 1.00 O ATOM 282 OD2 ASP A 19 19.705 2.340 8.290 1.00 1.00 O ATOM 0 H ASP A 19 19.045 6.530 5.840 1.00 1.00 H new ATOM 0 HA ASP A 19 18.484 3.722 6.543 1.00 1.00 H new ATOM 0 HB2 ASP A 19 20.887 4.531 7.111 1.00 1.00 H new ATOM 0 HB3 ASP A 19 20.123 5.583 8.286 1.00 1.00 H new ATOM 288 N LEU A 20 17.019 4.561 8.518 1.00 1.00 N ATOM 289 CA LEU A 20 15.936 5.042 9.358 1.00 1.00 C ATOM 290 C LEU A 20 16.324 4.877 10.829 1.00 1.00 C ATOM 291 O LEU A 20 16.959 3.904 11.231 1.00 1.00 O ATOM 292 CB LEU A 20 14.622 4.350 8.989 1.00 1.00 C ATOM 293 CG LEU A 20 13.389 5.252 8.907 1.00 1.00 C ATOM 294 CD1 LEU A 20 12.600 4.987 7.623 1.00 1.00 C ATOM 295 CD2 LEU A 20 12.518 5.104 10.156 1.00 1.00 C ATOM 0 H LEU A 20 17.238 3.571 8.630 1.00 1.00 H new ATOM 0 HA LEU A 20 15.768 6.106 9.189 1.00 1.00 H new ATOM 0 HB2 LEU A 20 14.752 3.857 8.025 1.00 1.00 H new ATOM 0 HB3 LEU A 20 14.427 3.568 9.723 1.00 1.00 H new ATOM 0 HG LEU A 20 13.725 6.288 8.870 1.00 1.00 H new ATOM 0 HD11 LEU A 20 11.729 5.641 7.590 1.00 1.00 H new ATOM 0 HD12 LEU A 20 13.235 5.184 6.759 1.00 1.00 H new ATOM 0 HD13 LEU A 20 12.274 3.947 7.604 1.00 1.00 H new ATOM 0 HD21 LEU A 20 11.648 5.756 10.072 1.00 1.00 H new ATOM 0 HD22 LEU A 20 12.188 4.069 10.249 1.00 1.00 H new ATOM 0 HD23 LEU A 20 13.096 5.381 11.038 1.00 1.00 H new ATOM 307 N PRO A 21 15.923 5.864 11.633 1.00 1.00 N ATOM 308 CA PRO A 21 16.178 5.911 13.057 1.00 1.00 C ATOM 309 C PRO A 21 15.099 5.133 13.795 1.00 1.00 C ATOM 310 O PRO A 21 14.146 4.688 13.158 1.00 1.00 O ATOM 311 CB PRO A 21 16.124 7.395 13.415 1.00 1.00 C ATOM 312 CG PRO A 21 14.954 7.851 12.457 1.00 1.00 C ATOM 313 CD PRO A 21 15.174 7.022 11.194 1.00 1.00 C ATOM 0 HA PRO A 21 17.135 5.467 13.332 1.00 1.00 H new ATOM 0 HB2 PRO A 21 15.894 7.564 14.467 1.00 1.00 H new ATOM 0 HB3 PRO A 21 17.061 7.911 13.207 1.00 1.00 H new ATOM 0 HG2 PRO A 21 13.977 7.656 12.898 1.00 1.00 H new ATOM 0 HG3 PRO A 21 15.002 8.920 12.248 1.00 1.00 H new ATOM 0 HD2 PRO A 21 14.226 6.731 10.743 1.00 1.00 H new ATOM 0 HD3 PRO A 21 15.725 7.587 10.442 1.00 1.00 H new ATOM 321 N ASP A 22 15.265 4.982 15.102 1.00 1.00 N ATOM 322 CA ASP A 22 14.293 4.254 15.900 1.00 1.00 C ATOM 323 C ASP A 22 13.510 5.240 16.768 1.00 1.00 C ATOM 324 O ASP A 22 13.286 4.990 17.951 1.00 1.00 O ATOM 325 CB ASP A 22 14.984 3.251 16.828 1.00 1.00 C ATOM 326 CG ASP A 22 16.260 3.763 17.497 1.00 1.00 C ATOM 327 OD1 ASP A 22 16.227 4.292 18.618 1.00 1.00 O ATOM 328 OD2 ASP A 22 17.340 3.598 16.809 1.00 1.00 O ATOM 0 H ASP A 22 16.058 5.351 15.627 1.00 1.00 H new ATOM 0 HA ASP A 22 13.630 3.719 15.220 1.00 1.00 H new ATOM 0 HB2 ASP A 22 14.280 2.952 17.604 1.00 1.00 H new ATOM 0 HB3 ASP A 22 15.226 2.356 16.255 1.00 1.00 H new ATOM 334 N ASP A 23 13.116 6.342 16.148 1.00 1.00 N ATOM 335 CA ASP A 23 12.362 7.368 16.849 1.00 1.00 C ATOM 336 C ASP A 23 12.129 8.555 15.911 1.00 1.00 C ATOM 337 O ASP A 23 12.477 9.688 16.241 1.00 1.00 O ATOM 338 CB ASP A 23 13.129 7.875 18.072 1.00 1.00 C ATOM 339 CG ASP A 23 12.253 8.372 19.224 1.00 1.00 C ATOM 340 OD1 ASP A 23 11.132 7.884 19.431 1.00 1.00 O ATOM 341 OD2 ASP A 23 12.773 9.314 19.935 1.00 1.00 O ATOM 0 H ASP A 23 13.305 6.547 15.167 1.00 1.00 H new ATOM 0 HA ASP A 23 11.417 6.931 17.171 1.00 1.00 H new ATOM 0 HB2 ASP A 23 13.767 7.072 18.441 1.00 1.00 H new ATOM 0 HB3 ASP A 23 13.787 8.686 17.759 1.00 1.00 H new ATOM 347 N TRP A 24 11.543 8.254 14.762 1.00 1.00 N ATOM 348 CA TRP A 24 11.258 9.281 13.775 1.00 1.00 C ATOM 349 C TRP A 24 9.959 9.980 14.179 1.00 1.00 C ATOM 350 O TRP A 24 8.991 9.324 14.561 1.00 1.00 O ATOM 351 CB TRP A 24 11.205 8.688 12.366 1.00 1.00 C ATOM 352 CG TRP A 24 11.438 9.709 11.251 1.00 1.00 C ATOM 353 CD1 TRP A 24 12.494 10.516 11.078 1.00 1.00 C ATOM 354 CD2 TRP A 24 10.547 10.004 10.154 1.00 1.00 C ATOM 355 NE1 TRP A 24 12.349 11.305 9.956 1.00 1.00 N ATOM 356 CE2 TRP A 24 11.128 10.984 9.375 1.00 1.00 C ATOM 357 CE3 TRP A 24 9.291 9.460 9.832 1.00 1.00 C ATOM 358 CZ2 TRP A 24 10.526 11.505 8.224 1.00 1.00 C ATOM 359 CZ3 TRP A 24 8.702 9.991 8.678 1.00 1.00 C ATOM 360 CH2 TRP A 24 9.275 10.977 7.883 1.00 1.00 C ATOM 0 H TRP A 24 11.258 7.313 14.492 1.00 1.00 H new ATOM 0 HA TRP A 24 12.057 10.022 13.749 1.00 1.00 H new ATOM 0 HB2 TRP A 24 11.955 7.901 12.286 1.00 1.00 H new ATOM 0 HB3 TRP A 24 10.233 8.218 12.217 1.00 1.00 H new ATOM 0 HD1 TRP A 24 13.351 10.545 11.735 1.00 1.00 H new ATOM 0 HE1 TRP A 24 13.016 11.997 9.615 1.00 1.00 H new ATOM 0 HE3 TRP A 24 8.818 8.693 10.428 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 11.001 12.273 7.631 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 7.736 9.608 8.385 1.00 1.00 H new ATOM 0 HH2 TRP A 24 8.757 11.334 7.005 1.00 1.00 H new ATOM 371 N ALA A 25 9.979 11.301 14.082 1.00 1.00 N ATOM 372 CA ALA A 25 8.814 12.095 14.433 1.00 1.00 C ATOM 373 C ALA A 25 8.481 13.042 13.278 1.00 1.00 C ATOM 374 O ALA A 25 9.377 13.624 12.670 1.00 1.00 O ATOM 375 CB ALA A 25 9.082 12.843 15.741 1.00 1.00 C ATOM 0 H ALA A 25 10.784 11.842 13.765 1.00 1.00 H new ATOM 0 HA ALA A 25 7.947 11.454 14.595 1.00 1.00 H new ATOM 0 HB1 ALA A 25 8.208 13.439 16.005 1.00 1.00 H new ATOM 0 HB2 ALA A 25 9.285 12.125 16.536 1.00 1.00 H new ATOM 0 HB3 ALA A 25 9.944 13.498 15.615 1.00 1.00 H new ATOM 381 N CYS A 26 7.189 13.165 13.011 1.00 1.00 N ATOM 382 CA CYS A 26 6.726 14.030 11.939 1.00 1.00 C ATOM 383 C CYS A 26 7.328 15.420 12.150 1.00 1.00 C ATOM 384 O CYS A 26 7.305 15.984 13.242 1.00 1.00 O ATOM 385 CB CYS A 26 5.198 14.075 11.869 1.00 1.00 C ATOM 386 SG CYS A 26 4.519 14.528 10.231 1.00 1.00 S ATOM 0 H CYS A 26 6.449 12.680 13.518 1.00 1.00 H new ATOM 0 HA CYS A 26 7.057 13.633 10.979 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.806 13.098 12.152 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.835 14.790 12.608 1.00 1.00 H new ATOM 0 HG CYS A 26 3.383 15.141 10.387 1.00 1.00 H new ATOM 391 N PRO A 27 7.878 15.968 11.064 1.00 1.00 N ATOM 392 CA PRO A 27 8.502 17.273 11.035 1.00 1.00 C ATOM 393 C PRO A 27 7.435 18.352 11.143 1.00 1.00 C ATOM 394 O PRO A 27 7.782 19.532 11.168 1.00 1.00 O ATOM 395 CB PRO A 27 9.212 17.339 9.685 1.00 1.00 C ATOM 396 CG PRO A 27 8.296 16.452 8.793 1.00 1.00 C ATOM 397 CD PRO A 27 7.925 15.334 9.765 1.00 1.00 C ATOM 0 HA PRO A 27 9.197 17.429 11.860 1.00 1.00 H new ATOM 0 HB2 PRO A 27 9.281 18.360 9.310 1.00 1.00 H new ATOM 0 HB3 PRO A 27 10.229 16.950 9.739 1.00 1.00 H new ATOM 0 HG2 PRO A 27 7.420 16.994 8.436 1.00 1.00 H new ATOM 0 HG3 PRO A 27 8.818 16.076 7.913 1.00 1.00 H new ATOM 0 HD2 PRO A 27 6.963 14.890 9.507 1.00 1.00 H new ATOM 0 HD3 PRO A 27 8.662 14.532 9.744 1.00 1.00 H new ATOM 405 N VAL A 28 6.177 17.940 11.202 1.00 1.00 N ATOM 406 CA VAL A 28 5.082 18.890 11.304 1.00 1.00 C ATOM 407 C VAL A 28 4.471 18.808 12.705 1.00 1.00 C ATOM 408 O VAL A 28 4.923 19.488 13.624 1.00 1.00 O ATOM 409 CB VAL A 28 4.063 18.635 10.192 1.00 1.00 C ATOM 410 CG1 VAL A 28 2.913 19.641 10.260 1.00 1.00 C ATOM 411 CG2 VAL A 28 4.734 18.662 8.817 1.00 1.00 C ATOM 0 H VAL A 28 5.892 16.961 11.181 1.00 1.00 H new ATOM 0 HA VAL A 28 5.445 19.908 11.166 1.00 1.00 H new ATOM 0 HB VAL A 28 3.646 17.639 10.342 1.00 1.00 H new ATOM 0 HG11 VAL A 28 2.203 19.437 9.458 1.00 1.00 H new ATOM 0 HG12 VAL A 28 2.409 19.553 11.222 1.00 1.00 H new ATOM 0 HG13 VAL A 28 3.306 20.651 10.148 1.00 1.00 H new ATOM 0 HG21 VAL A 28 3.988 18.478 8.044 1.00 1.00 H new ATOM 0 HG22 VAL A 28 5.192 19.638 8.655 1.00 1.00 H new ATOM 0 HG23 VAL A 28 5.501 17.889 8.771 1.00 1.00 H new ATOM 421 N CYS A 29 3.452 17.969 12.822 1.00 1.00 N ATOM 422 CA CYS A 29 2.774 17.789 14.095 1.00 1.00 C ATOM 423 C CYS A 29 3.832 17.538 15.171 1.00 1.00 C ATOM 424 O CYS A 29 3.817 18.177 16.223 1.00 1.00 O ATOM 425 CB CYS A 29 1.744 16.659 14.032 1.00 1.00 C ATOM 426 SG CYS A 29 2.398 15.055 13.442 1.00 1.00 S ATOM 0 H CYS A 29 3.080 17.407 12.057 1.00 1.00 H new ATOM 0 HA CYS A 29 2.213 18.690 14.342 1.00 1.00 H new ATOM 0 HB2 CYS A 29 1.319 16.518 15.026 1.00 1.00 H new ATOM 0 HB3 CYS A 29 0.929 16.966 13.377 1.00 1.00 H new ATOM 0 HG CYS A 29 1.637 14.092 13.871 1.00 1.00 H new ATOM 431 N GLY A 30 4.725 16.606 14.872 1.00 1.00 N ATOM 432 CA GLY A 30 5.788 16.262 15.801 1.00 1.00 C ATOM 433 C GLY A 30 5.538 14.894 16.440 1.00 1.00 C ATOM 434 O GLY A 30 6.413 14.351 17.112 1.00 1.00 O ATOM 0 H GLY A 30 4.734 16.078 13.999 1.00 1.00 H new ATOM 0 HA2 GLY A 30 6.744 16.253 15.278 1.00 1.00 H new ATOM 0 HA3 GLY A 30 5.857 17.023 16.578 1.00 1.00 H new ATOM 438 N ALA A 31 4.340 14.379 16.207 1.00 1.00 N ATOM 439 CA ALA A 31 3.964 13.084 16.750 1.00 1.00 C ATOM 440 C ALA A 31 4.979 12.032 16.300 1.00 1.00 C ATOM 441 O ALA A 31 5.749 12.265 15.370 1.00 1.00 O ATOM 442 CB ALA A 31 2.538 12.742 16.315 1.00 1.00 C ATOM 0 H ALA A 31 3.617 14.834 15.650 1.00 1.00 H new ATOM 0 HA ALA A 31 3.975 13.108 17.840 1.00 1.00 H new ATOM 0 HB1 ALA A 31 2.256 11.771 16.722 1.00 1.00 H new ATOM 0 HB2 ALA A 31 1.852 13.504 16.686 1.00 1.00 H new ATOM 0 HB3 ALA A 31 2.488 12.707 15.227 1.00 1.00 H new ATOM 448 N SER A 32 4.948 10.896 16.982 1.00 1.00 N ATOM 449 CA SER A 32 5.856 9.808 16.664 1.00 1.00 C ATOM 450 C SER A 32 5.361 9.059 15.425 1.00 1.00 C ATOM 451 O SER A 32 4.263 9.320 14.934 1.00 1.00 O ATOM 452 CB SER A 32 5.998 8.846 17.845 1.00 1.00 C ATOM 453 OG SER A 32 4.749 8.266 18.214 1.00 1.00 O ATOM 0 H SER A 32 4.308 10.706 17.753 1.00 1.00 H new ATOM 0 HA SER A 32 6.838 10.232 16.456 1.00 1.00 H new ATOM 0 HB2 SER A 32 6.702 8.056 17.586 1.00 1.00 H new ATOM 0 HB3 SER A 32 6.417 9.379 18.699 1.00 1.00 H new ATOM 0 HG SER A 32 4.882 7.657 18.970 1.00 1.00 H new ATOM 459 N LYS A 33 6.193 8.141 14.956 1.00 1.00 N ATOM 460 CA LYS A 33 5.854 7.352 13.784 1.00 1.00 C ATOM 461 C LYS A 33 4.950 6.188 14.202 1.00 1.00 C ATOM 462 O LYS A 33 5.230 5.035 13.882 1.00 1.00 O ATOM 463 CB LYS A 33 7.121 6.912 13.049 1.00 1.00 C ATOM 464 CG LYS A 33 7.796 5.743 13.770 1.00 1.00 C ATOM 465 CD LYS A 33 9.237 6.091 14.149 1.00 1.00 C ATOM 466 CE LYS A 33 9.670 5.340 15.409 1.00 1.00 C ATOM 467 NZ LYS A 33 8.728 5.606 16.519 1.00 1.00 N ATOM 0 H LYS A 33 7.102 7.926 15.367 1.00 1.00 H new ATOM 0 HA LYS A 33 5.292 7.954 13.070 1.00 1.00 H new ATOM 0 HB2 LYS A 33 6.871 6.619 12.029 1.00 1.00 H new ATOM 0 HB3 LYS A 33 7.815 7.750 12.979 1.00 1.00 H new ATOM 0 HG2 LYS A 33 7.231 5.490 14.667 1.00 1.00 H new ATOM 0 HG3 LYS A 33 7.788 4.862 13.129 1.00 1.00 H new ATOM 0 HD2 LYS A 33 9.904 5.840 13.324 1.00 1.00 H new ATOM 0 HD3 LYS A 33 9.324 7.165 14.314 1.00 1.00 H new ATOM 0 HE2 LYS A 33 9.710 4.270 15.206 1.00 1.00 H new ATOM 0 HE3 LYS A 33 10.676 5.648 15.696 1.00 1.00 H new ATOM 0 HZ1 LYS A 33 9.242 5.586 17.423 1.00 1.00 H new ATOM 0 HZ2 LYS A 33 8.294 6.542 16.389 1.00 1.00 H new ATOM 0 HZ3 LYS A 33 7.986 4.878 16.526 1.00 1.00 H new ATOM 480 N ASP A 34 3.886 6.534 14.910 1.00 1.00 N ATOM 481 CA ASP A 34 2.939 5.534 15.375 1.00 1.00 C ATOM 482 C ASP A 34 1.584 5.769 14.705 1.00 1.00 C ATOM 483 O ASP A 34 0.899 4.819 14.330 1.00 1.00 O ATOM 484 CB ASP A 34 2.740 5.625 16.889 1.00 1.00 C ATOM 485 CG ASP A 34 1.820 4.559 17.486 1.00 1.00 C ATOM 486 OD1 ASP A 34 2.113 3.355 17.425 1.00 1.00 O ATOM 487 OD2 ASP A 34 0.746 5.014 18.038 1.00 1.00 O ATOM 0 H ASP A 34 3.658 7.493 15.173 1.00 1.00 H new ATOM 0 HA ASP A 34 3.336 4.551 15.122 1.00 1.00 H new ATOM 0 HB2 ASP A 34 3.714 5.555 17.373 1.00 1.00 H new ATOM 0 HB3 ASP A 34 2.335 6.608 17.128 1.00 1.00 H new ATOM 493 N ALA A 35 1.237 7.042 14.576 1.00 1.00 N ATOM 494 CA ALA A 35 -0.023 7.415 13.958 1.00 1.00 C ATOM 495 C ALA A 35 0.077 7.220 12.444 1.00 1.00 C ATOM 496 O ALA A 35 -0.939 7.141 11.755 1.00 1.00 O ATOM 497 CB ALA A 35 -0.372 8.856 14.337 1.00 1.00 C ATOM 0 H ALA A 35 1.807 7.827 14.889 1.00 1.00 H new ATOM 0 HA ALA A 35 -0.830 6.777 14.320 1.00 1.00 H new ATOM 0 HB1 ALA A 35 -1.318 9.135 13.873 1.00 1.00 H new ATOM 0 HB2 ALA A 35 -0.462 8.936 15.420 1.00 1.00 H new ATOM 0 HB3 ALA A 35 0.415 9.525 13.988 1.00 1.00 H new ATOM 503 N PHE A 36 1.313 7.146 11.969 1.00 1.00 N ATOM 504 CA PHE A 36 1.559 6.962 10.550 1.00 1.00 C ATOM 505 C PHE A 36 1.040 5.603 10.075 1.00 1.00 C ATOM 506 O PHE A 36 1.277 4.584 10.721 1.00 1.00 O ATOM 507 CB PHE A 36 3.076 7.012 10.349 1.00 1.00 C ATOM 508 CG PHE A 36 3.642 8.430 10.247 1.00 1.00 C ATOM 509 CD1 PHE A 36 3.823 9.173 11.371 1.00 1.00 C ATOM 510 CD2 PHE A 36 3.965 8.947 9.031 1.00 1.00 C ATOM 511 CE1 PHE A 36 4.349 10.489 11.277 1.00 1.00 C ATOM 512 CE2 PHE A 36 4.491 10.263 8.936 1.00 1.00 C ATOM 513 CZ PHE A 36 4.672 11.006 10.061 1.00 1.00 C ATOM 0 H PHE A 36 2.154 7.210 12.543 1.00 1.00 H new ATOM 0 HA PHE A 36 1.046 7.737 9.980 1.00 1.00 H new ATOM 0 HB2 PHE A 36 3.560 6.497 11.179 1.00 1.00 H new ATOM 0 HB3 PHE A 36 3.331 6.464 9.442 1.00 1.00 H new ATOM 0 HD1 PHE A 36 3.567 8.762 12.336 1.00 1.00 H new ATOM 0 HD2 PHE A 36 3.822 8.357 8.138 1.00 1.00 H new ATOM 0 HE1 PHE A 36 4.492 11.079 12.170 1.00 1.00 H new ATOM 0 HE2 PHE A 36 4.747 10.674 7.971 1.00 1.00 H new ATOM 0 HZ PHE A 36 5.072 12.007 9.989 1.00 1.00 H new ATOM 523 N GLU A 37 0.340 5.633 8.951 1.00 1.00 N ATOM 524 CA GLU A 37 -0.215 4.417 8.383 1.00 1.00 C ATOM 525 C GLU A 37 -0.114 4.450 6.856 1.00 1.00 C ATOM 526 O GLU A 37 -0.359 5.483 6.237 1.00 1.00 O ATOM 527 CB GLU A 37 -1.663 4.213 8.831 1.00 1.00 C ATOM 528 CG GLU A 37 -1.941 2.739 9.136 1.00 1.00 C ATOM 529 CD GLU A 37 -2.070 1.927 7.846 1.00 1.00 C ATOM 530 OE1 GLU A 37 -1.195 1.104 7.542 1.00 1.00 O ATOM 531 OE2 GLU A 37 -3.126 2.176 7.148 1.00 1.00 O ATOM 0 H GLU A 37 0.144 6.481 8.418 1.00 1.00 H new ATOM 0 HA GLU A 37 0.367 3.571 8.749 1.00 1.00 H new ATOM 0 HB2 GLU A 37 -1.861 4.815 9.718 1.00 1.00 H new ATOM 0 HB3 GLU A 37 -2.341 4.561 8.052 1.00 1.00 H new ATOM 0 HG2 GLU A 37 -1.135 2.332 9.747 1.00 1.00 H new ATOM 0 HG3 GLU A 37 -2.858 2.651 9.718 1.00 1.00 H new ATOM 539 N LYS A 38 0.248 3.306 6.295 1.00 1.00 N ATOM 540 CA LYS A 38 0.385 3.191 4.852 1.00 1.00 C ATOM 541 C LYS A 38 -0.981 3.402 4.196 1.00 1.00 C ATOM 542 O LYS A 38 -1.960 2.757 4.570 1.00 1.00 O ATOM 543 CB LYS A 38 1.046 1.862 4.481 1.00 1.00 C ATOM 544 CG LYS A 38 1.054 1.658 2.964 1.00 1.00 C ATOM 545 CD LYS A 38 1.107 0.171 2.611 1.00 1.00 C ATOM 546 CE LYS A 38 1.679 -0.040 1.209 1.00 1.00 C ATOM 547 NZ LYS A 38 1.881 -1.482 0.941 1.00 1.00 N ATOM 0 H LYS A 38 0.451 2.451 6.813 1.00 1.00 H new ATOM 0 HA LYS A 38 1.047 3.968 4.469 1.00 1.00 H new ATOM 0 HB2 LYS A 38 2.068 1.842 4.860 1.00 1.00 H new ATOM 0 HB3 LYS A 38 0.513 1.040 4.959 1.00 1.00 H new ATOM 0 HG2 LYS A 38 0.161 2.107 2.528 1.00 1.00 H new ATOM 0 HG3 LYS A 38 1.913 2.169 2.529 1.00 1.00 H new ATOM 0 HD2 LYS A 38 1.720 -0.358 3.341 1.00 1.00 H new ATOM 0 HD3 LYS A 38 0.105 -0.255 2.667 1.00 1.00 H new ATOM 0 HE2 LYS A 38 1.002 0.382 0.467 1.00 1.00 H new ATOM 0 HE3 LYS A 38 2.627 0.490 1.113 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 2.270 -1.606 -0.016 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 2.545 -1.875 1.638 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 0.970 -1.979 1.012 1.00 1.00 H new ATOM 560 N GLN A 39 -1.004 4.309 3.230 1.00 1.00 N ATOM 561 CA GLN A 39 -2.233 4.613 2.519 1.00 1.00 C ATOM 562 C GLN A 39 -1.928 4.993 1.068 1.00 1.00 C ATOM 563 O GLN A 39 -1.827 6.176 0.741 1.00 1.00 O ATOM 564 CB GLN A 39 -3.014 5.724 3.224 1.00 1.00 C ATOM 565 CG GLN A 39 -4.100 5.140 4.131 1.00 1.00 C ATOM 566 CD GLN A 39 -5.463 5.158 3.437 1.00 1.00 C ATOM 567 OE1 GLN A 39 -6.333 5.957 3.742 1.00 1.00 O ATOM 568 NE2 GLN A 39 -5.599 4.236 2.489 1.00 1.00 N ATOM 0 H GLN A 39 -0.191 4.843 2.924 1.00 1.00 H new ATOM 0 HA GLN A 39 -2.858 3.720 2.516 1.00 1.00 H new ATOM 0 HB2 GLN A 39 -2.331 6.335 3.815 1.00 1.00 H new ATOM 0 HB3 GLN A 39 -3.469 6.381 2.482 1.00 1.00 H new ATOM 0 HG2 GLN A 39 -3.840 4.117 4.403 1.00 1.00 H new ATOM 0 HG3 GLN A 39 -4.152 5.713 5.057 1.00 1.00 H new ATOM 0 HE21 GLN A 39 -4.830 3.598 2.284 1.00 1.00 H new ATOM 0 HE22 GLN A 39 -6.472 4.167 1.966 1.00 1.00 H new TER 577 GLN A 39