USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 252 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 8 SER OG : rot 180:sc= 0.613 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0.00246 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.58 K(o=2.2,f=-7.1!) USER MOD Single : A 3 THR OG1 : rot -120:sc= -0.0241 USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0801) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0588 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0488) USER MOD Single : A 24 THR OG1 : rot 46:sc= 0.909 USER MOD Single : A 25 ASN : amide:sc= 0.235 K(o=0.24,f=-4.9!) USER MOD Single : A 30 ASN : amide:sc=-0.00808 K(o=-0.0081,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 27 N PRO A 2 -6.871 2.378 -4.483 1.00 0.00 N ATOM 28 CA PRO A 2 -6.056 1.295 -5.005 1.00 0.00 C ATOM 29 C PRO A 2 -4.969 1.827 -5.940 1.00 0.00 C ATOM 30 O PRO A 2 -5.089 2.931 -6.472 1.00 0.00 O ATOM 31 CB PRO A 2 -7.036 0.366 -5.702 1.00 0.00 C ATOM 32 CG PRO A 2 -8.289 1.191 -5.948 1.00 0.00 C ATOM 33 CD PRO A 2 -8.189 2.453 -5.107 1.00 0.00 C ATOM 0 HA PRO A 2 -5.511 0.765 -4.224 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.623 -0.006 -6.640 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.256 -0.504 -5.084 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.379 1.443 -7.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.179 0.623 -5.679 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.286 3.348 -5.722 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.980 2.494 -4.358 1.00 0.00 H new ATOM 41 N THR A 3 -3.933 1.020 -6.112 1.00 0.00 N ATOM 42 CA THR A 3 -2.842 1.380 -7.003 1.00 0.00 C ATOM 43 C THR A 3 -2.597 0.264 -8.021 1.00 0.00 C ATOM 44 O THR A 3 -3.453 -0.594 -8.226 1.00 0.00 O ATOM 45 CB THR A 3 -1.617 1.702 -6.146 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.428 0.530 -5.357 1.00 0.00 O ATOM 47 CG2 THR A 3 -1.894 2.801 -5.118 1.00 0.00 C ATOM 0 H THR A 3 -3.825 0.117 -5.649 1.00 0.00 H new ATOM 0 HA THR A 3 -3.085 2.266 -7.590 1.00 0.00 H new ATOM 0 HB THR A 3 -0.793 2.007 -6.791 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.493 0.761 -4.407 1.00 0.00 H new ATOM 0 HG21 THR A 3 -0.992 2.991 -4.536 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.192 3.714 -5.633 1.00 0.00 H new ATOM 0 HG23 THR A 3 -2.695 2.482 -4.451 1.00 0.00 H new ATOM 55 N ASP A 4 -1.421 0.313 -8.631 1.00 0.00 N ATOM 56 CA ASP A 4 -1.016 -0.729 -9.558 1.00 0.00 C ATOM 57 C ASP A 4 0.098 -1.565 -8.925 1.00 0.00 C ATOM 58 O ASP A 4 0.569 -2.532 -9.521 1.00 0.00 O ATOM 59 CB ASP A 4 -0.476 -0.130 -10.859 1.00 0.00 C ATOM 60 CG ASP A 4 0.813 0.681 -10.711 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.940 1.519 -9.806 1.00 0.00 O ATOM 62 OD2 ASP A 4 1.724 0.421 -11.586 1.00 0.00 O ATOM 0 H ASP A 4 -0.737 1.058 -8.501 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.890 -1.342 -9.778 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.299 -0.939 -11.568 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.243 0.511 -11.292 1.00 0.00 H new ATOM 68 N ILE A 5 0.487 -1.161 -7.725 1.00 0.00 N ATOM 69 CA ILE A 5 1.607 -1.795 -7.049 1.00 0.00 C ATOM 70 C ILE A 5 1.168 -3.160 -6.517 1.00 0.00 C ATOM 71 O ILE A 5 0.281 -3.245 -5.668 1.00 0.00 O ATOM 72 CB ILE A 5 2.176 -0.869 -5.971 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.657 0.450 -6.580 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.278 -1.569 -5.175 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.906 1.496 -5.494 1.00 0.00 C ATOM 0 H ILE A 5 0.047 -0.403 -7.203 1.00 0.00 H new ATOM 0 HA ILE A 5 2.424 -1.972 -7.748 1.00 0.00 H new ATOM 0 HB ILE A 5 1.377 -0.627 -5.270 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.574 0.281 -7.144 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.913 0.822 -7.285 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.666 -0.890 -4.416 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.870 -2.458 -4.693 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.085 -1.859 -5.848 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.247 2.424 -5.954 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.981 1.680 -4.947 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.668 1.131 -4.805 1.00 0.00 H new ATOM 87 N LYS A 6 1.809 -4.197 -7.038 1.00 0.00 N ATOM 88 CA LYS A 6 1.461 -5.558 -6.663 1.00 0.00 C ATOM 89 C LYS A 6 2.108 -5.893 -5.318 1.00 0.00 C ATOM 90 O LYS A 6 3.199 -5.413 -5.013 1.00 0.00 O ATOM 91 CB LYS A 6 1.831 -6.532 -7.783 1.00 0.00 C ATOM 92 CG LYS A 6 1.055 -7.844 -7.647 1.00 0.00 C ATOM 93 CD LYS A 6 1.404 -8.808 -8.782 1.00 0.00 C ATOM 94 CE LYS A 6 0.452 -10.006 -8.797 1.00 0.00 C ATOM 95 NZ LYS A 6 0.585 -10.788 -7.547 1.00 0.00 N ATOM 0 H LYS A 6 2.567 -4.122 -7.716 1.00 0.00 H new ATOM 0 HA LYS A 6 0.383 -5.654 -6.531 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.617 -6.078 -8.750 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.902 -6.734 -7.755 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.284 -8.308 -6.688 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -0.016 -7.640 -7.655 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.351 -8.285 -9.737 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.430 -9.156 -8.665 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.576 -9.660 -8.909 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.670 -10.641 -9.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.050 -11.676 -7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.588 -11.004 -7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.210 -10.235 -6.750 1.00 0.00 H new ATOM 109 N CYS A 7 1.408 -6.714 -4.550 1.00 0.00 N ATOM 110 CA CYS A 7 1.884 -7.092 -3.230 1.00 0.00 C ATOM 111 C CYS A 7 1.290 -8.458 -2.878 1.00 0.00 C ATOM 112 O CYS A 7 0.264 -8.854 -3.430 1.00 0.00 O ATOM 113 CB CYS A 7 1.542 -6.034 -2.179 1.00 0.00 C ATOM 114 SG CYS A 7 -0.212 -5.512 -2.159 1.00 0.00 S ATOM 0 H CYS A 7 0.515 -7.128 -4.816 1.00 0.00 H new ATOM 0 HA CYS A 7 2.972 -7.161 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.802 -6.423 -1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.166 -5.157 -2.350 1.00 0.00 H new ATOM 119 N SER A 8 1.961 -9.141 -1.963 1.00 0.00 N ATOM 120 CA SER A 8 1.404 -10.346 -1.371 1.00 0.00 C ATOM 121 C SER A 8 0.742 -10.016 -0.033 1.00 0.00 C ATOM 122 O SER A 8 -0.190 -10.698 0.388 1.00 0.00 O ATOM 123 CB SER A 8 2.483 -11.415 -1.180 1.00 0.00 C ATOM 124 OG SER A 8 3.471 -11.013 -0.235 1.00 0.00 O ATOM 0 H SER A 8 2.885 -8.883 -1.617 1.00 0.00 H new ATOM 0 HA SER A 8 0.652 -10.744 -2.052 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.019 -12.343 -0.847 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.961 -11.623 -2.137 1.00 0.00 H new ATOM 0 HG SER A 8 4.141 -11.722 -0.140 1.00 0.00 H new ATOM 130 N GLU A 9 1.250 -8.967 0.599 1.00 0.00 N ATOM 131 CA GLU A 9 1.001 -8.753 2.015 1.00 0.00 C ATOM 132 C GLU A 9 0.987 -7.257 2.331 1.00 0.00 C ATOM 133 O GLU A 9 1.496 -6.449 1.555 1.00 0.00 O ATOM 134 CB GLU A 9 2.037 -9.484 2.870 1.00 0.00 C ATOM 135 CG GLU A 9 1.677 -10.964 3.023 1.00 0.00 C ATOM 136 CD GLU A 9 0.412 -11.135 3.867 1.00 0.00 C ATOM 137 OE1 GLU A 9 -0.656 -11.457 3.324 1.00 0.00 O ATOM 138 OE2 GLU A 9 0.565 -10.923 5.130 1.00 0.00 O ATOM 0 H GLU A 9 1.833 -8.256 0.156 1.00 0.00 H new ATOM 0 HA GLU A 9 0.022 -9.165 2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.022 -9.391 2.412 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.097 -9.017 3.853 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.525 -11.409 2.040 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.505 -11.497 3.490 1.00 0.00 H new ATOM 146 N SER A 10 0.397 -6.931 3.472 1.00 0.00 N ATOM 147 CA SER A 10 -0.002 -5.561 3.744 1.00 0.00 C ATOM 148 C SER A 10 1.210 -4.740 4.187 1.00 0.00 C ATOM 149 O SER A 10 1.301 -3.550 3.890 1.00 0.00 O ATOM 150 CB SER A 10 -1.098 -5.508 4.811 1.00 0.00 C ATOM 151 OG SER A 10 -2.331 -6.041 4.336 1.00 0.00 O ATOM 0 H SER A 10 0.186 -7.593 4.219 1.00 0.00 H new ATOM 0 HA SER A 10 -0.405 -5.134 2.826 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.776 -6.067 5.690 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.247 -4.475 5.127 1.00 0.00 H new ATOM 0 HG SER A 10 -3.004 -5.991 5.046 1.00 0.00 H new ATOM 157 N TYR A 11 2.113 -5.409 4.891 1.00 0.00 N ATOM 158 CA TYR A 11 3.277 -4.739 5.444 1.00 0.00 C ATOM 159 C TYR A 11 4.256 -4.340 4.338 1.00 0.00 C ATOM 160 O TYR A 11 5.195 -3.582 4.578 1.00 0.00 O ATOM 161 CB TYR A 11 3.953 -5.758 6.363 1.00 0.00 C ATOM 162 CG TYR A 11 4.704 -6.865 5.619 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.974 -6.630 5.134 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.112 -8.097 5.434 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.682 -7.672 4.434 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.819 -9.138 4.735 1.00 0.00 C ATOM 167 CZ TYR A 11 6.069 -8.874 4.269 1.00 0.00 C ATOM 168 OH TYR A 11 6.737 -9.857 3.608 1.00 0.00 O ATOM 0 H TYR A 11 2.061 -6.408 5.090 1.00 0.00 H new ATOM 0 HA TYR A 11 2.983 -3.831 5.971 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.651 -5.235 7.017 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.197 -6.213 7.003 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.438 -5.665 5.279 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.118 -8.281 5.814 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.677 -7.502 4.049 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.367 -10.107 4.584 1.00 0.00 H new ATOM 0 HH TYR A 11 6.178 -10.661 3.566 1.00 0.00 H new ATOM 178 N GLN A 12 4.004 -4.867 3.149 1.00 0.00 N ATOM 179 CA GLN A 12 4.760 -4.465 1.976 1.00 0.00 C ATOM 180 C GLN A 12 4.297 -3.089 1.491 1.00 0.00 C ATOM 181 O GLN A 12 5.092 -2.311 0.966 1.00 0.00 O ATOM 182 CB GLN A 12 4.640 -5.507 0.862 1.00 0.00 C ATOM 183 CG GLN A 12 5.190 -6.860 1.316 1.00 0.00 C ATOM 184 CD GLN A 12 4.746 -7.978 0.370 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.003 -7.768 -0.574 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.241 -9.174 0.676 1.00 0.00 N ATOM 0 H GLN A 12 3.286 -5.570 2.973 1.00 0.00 H new ATOM 0 HA GLN A 12 5.812 -4.396 2.253 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.595 -5.614 0.571 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.183 -5.167 -0.019 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.279 -6.820 1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.845 -7.076 2.327 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.858 -9.280 1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.003 -9.985 0.105 1.00 0.00 H new ATOM 195 N CYS A 13 3.011 -2.831 1.685 1.00 0.00 N ATOM 196 CA CYS A 13 2.384 -1.662 1.091 1.00 0.00 C ATOM 197 C CYS A 13 2.605 -0.472 2.027 1.00 0.00 C ATOM 198 O CYS A 13 2.760 0.660 1.570 1.00 0.00 O ATOM 199 CB CYS A 13 0.899 -1.899 0.808 1.00 0.00 C ATOM 200 SG CYS A 13 0.547 -3.298 -0.318 1.00 0.00 S ATOM 0 H CYS A 13 2.387 -3.412 2.245 1.00 0.00 H new ATOM 0 HA CYS A 13 2.841 -1.452 0.124 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.387 -2.074 1.754 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.476 -0.991 0.380 1.00 0.00 H new ATOM 205 N PHE A 14 2.609 -0.768 3.318 1.00 0.00 N ATOM 206 CA PHE A 14 2.438 0.267 4.324 1.00 0.00 C ATOM 207 C PHE A 14 3.521 1.340 4.198 1.00 0.00 C ATOM 208 O PHE A 14 3.228 2.533 4.253 1.00 0.00 O ATOM 209 CB PHE A 14 2.565 -0.411 5.689 1.00 0.00 C ATOM 210 CG PHE A 14 3.365 0.396 6.713 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.964 1.649 7.055 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.479 -0.141 7.280 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.707 2.398 8.006 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.223 0.609 8.230 1.00 0.00 C ATOM 215 CZ PHE A 14 4.821 1.862 8.574 1.00 0.00 C ATOM 0 H PHE A 14 2.728 -1.710 3.691 1.00 0.00 H new ATOM 0 HA PHE A 14 1.469 0.751 4.198 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.567 -0.595 6.086 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.039 -1.383 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.080 2.075 6.604 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.798 -1.137 7.008 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.388 3.393 8.278 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.108 0.184 8.679 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.386 2.431 9.298 1.00 0.00 H new ATOM 225 N PRO A 15 4.784 0.864 4.027 1.00 0.00 N ATOM 226 CA PRO A 15 5.912 1.770 3.887 1.00 0.00 C ATOM 227 C PRO A 15 5.929 2.414 2.499 1.00 0.00 C ATOM 228 O PRO A 15 6.348 3.560 2.348 1.00 0.00 O ATOM 229 CB PRO A 15 7.138 0.915 4.160 1.00 0.00 C ATOM 230 CG PRO A 15 6.689 -0.527 3.985 1.00 0.00 C ATOM 231 CD PRO A 15 5.170 -0.542 3.962 1.00 0.00 C ATOM 0 HA PRO A 15 5.866 2.610 4.580 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.946 1.159 3.470 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.517 1.086 5.168 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.089 -0.942 3.060 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.065 -1.145 4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.792 -1.015 3.055 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.767 -1.103 4.805 1.00 0.00 H new ATOM 239 N VAL A 16 5.469 1.647 1.521 1.00 0.00 N ATOM 240 CA VAL A 16 5.350 2.157 0.165 1.00 0.00 C ATOM 241 C VAL A 16 4.399 3.354 0.156 1.00 0.00 C ATOM 242 O VAL A 16 4.645 4.344 -0.532 1.00 0.00 O ATOM 243 CB VAL A 16 4.909 1.035 -0.778 1.00 0.00 C ATOM 244 CG1 VAL A 16 3.844 1.532 -1.759 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.106 0.442 -1.522 1.00 0.00 C ATOM 0 H VAL A 16 5.175 0.678 1.640 1.00 0.00 H new ATOM 0 HA VAL A 16 6.316 2.508 -0.198 1.00 0.00 H new ATOM 0 HB VAL A 16 4.466 0.243 -0.174 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.547 0.716 -2.418 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.975 1.885 -1.204 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.251 2.350 -2.354 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.765 -0.353 -2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.592 1.221 -2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.816 0.034 -0.802 1.00 0.00 H new ATOM 255 N CYS A 17 3.329 3.226 0.929 1.00 0.00 N ATOM 256 CA CYS A 17 2.280 4.231 0.926 1.00 0.00 C ATOM 257 C CYS A 17 2.780 5.452 1.701 1.00 0.00 C ATOM 258 O CYS A 17 2.545 6.588 1.294 1.00 0.00 O ATOM 259 CB CYS A 17 0.973 3.684 1.507 1.00 0.00 C ATOM 260 SG CYS A 17 0.101 2.483 0.437 1.00 0.00 S ATOM 0 H CYS A 17 3.167 2.442 1.561 1.00 0.00 H new ATOM 0 HA CYS A 17 2.054 4.521 -0.100 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.188 3.208 2.464 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.304 4.520 1.711 1.00 0.00 H new ATOM 265 N LYS A 18 3.463 5.175 2.801 1.00 0.00 N ATOM 266 CA LYS A 18 3.942 6.236 3.671 1.00 0.00 C ATOM 267 C LYS A 18 5.050 7.014 2.959 1.00 0.00 C ATOM 268 O LYS A 18 5.189 8.221 3.152 1.00 0.00 O ATOM 269 CB LYS A 18 4.365 5.667 5.028 1.00 0.00 C ATOM 270 CG LYS A 18 4.735 6.788 6.001 1.00 0.00 C ATOM 271 CD LYS A 18 6.253 6.951 6.099 1.00 0.00 C ATOM 272 CE LYS A 18 6.622 8.141 6.986 1.00 0.00 C ATOM 273 NZ LYS A 18 8.091 8.293 7.066 1.00 0.00 N ATOM 0 H LYS A 18 3.696 4.231 3.110 1.00 0.00 H new ATOM 0 HA LYS A 18 3.141 6.944 3.883 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.553 5.071 5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.216 4.999 4.897 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.286 7.724 5.670 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.325 6.569 6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.694 6.040 6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.672 7.092 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.178 9.052 6.585 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.210 7.998 7.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.323 9.106 7.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.508 7.430 7.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.476 8.451 6.113 1.00 0.00 H new ATOM 287 N SER A 19 5.808 6.291 2.148 1.00 0.00 N ATOM 288 CA SER A 19 6.935 6.887 1.448 1.00 0.00 C ATOM 289 C SER A 19 6.437 7.697 0.250 1.00 0.00 C ATOM 290 O SER A 19 6.712 8.891 0.145 1.00 0.00 O ATOM 291 CB SER A 19 7.928 5.817 0.991 1.00 0.00 C ATOM 292 OG SER A 19 9.012 6.375 0.253 1.00 0.00 O ATOM 0 H SER A 19 5.665 5.299 1.960 1.00 0.00 H new ATOM 0 HA SER A 19 7.453 7.553 2.138 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.316 5.287 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.411 5.082 0.375 1.00 0.00 H new ATOM 0 HG SER A 19 9.625 5.660 -0.019 1.00 0.00 H new ATOM 298 N ARG A 20 5.712 7.014 -0.625 1.00 0.00 N ATOM 299 CA ARG A 20 5.462 7.534 -1.958 1.00 0.00 C ATOM 300 C ARG A 20 4.292 8.520 -1.932 1.00 0.00 C ATOM 301 O ARG A 20 4.422 9.656 -2.387 1.00 0.00 O ATOM 302 CB ARG A 20 5.146 6.405 -2.940 1.00 0.00 C ATOM 303 CG ARG A 20 5.072 6.931 -4.375 1.00 0.00 C ATOM 304 CD ARG A 20 4.916 5.782 -5.374 1.00 0.00 C ATOM 305 NE ARG A 20 6.173 5.005 -5.451 1.00 0.00 N ATOM 306 CZ ARG A 20 6.329 3.898 -6.190 1.00 0.00 C ATOM 307 NH1 ARG A 20 5.341 3.488 -6.998 1.00 0.00 N ATOM 308 NH2 ARG A 20 7.471 3.201 -6.122 1.00 0.00 N ATOM 0 H ARG A 20 5.290 6.105 -0.436 1.00 0.00 H new ATOM 0 HA ARG A 20 6.366 8.045 -2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.912 5.633 -2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.198 5.938 -2.671 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.231 7.618 -4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.974 7.498 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 20 4.095 5.133 -5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 20 4.662 6.176 -6.358 1.00 0.00 H new ATOM 0 HE ARG A 20 6.971 5.333 -4.907 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.471 4.019 -7.050 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.459 2.646 -7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.223 3.513 -5.507 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.589 2.359 -6.685 1.00 0.00 H new ATOM 322 N PHE A 21 3.175 8.050 -1.395 1.00 0.00 N ATOM 323 CA PHE A 21 1.937 8.807 -1.462 1.00 0.00 C ATOM 324 C PHE A 21 1.744 9.654 -0.202 1.00 0.00 C ATOM 325 O PHE A 21 0.944 10.589 -0.195 1.00 0.00 O ATOM 326 CB PHE A 21 0.797 7.791 -1.559 1.00 0.00 C ATOM 327 CG PHE A 21 0.753 7.029 -2.885 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.129 7.575 -3.963 1.00 0.00 C ATOM 329 CD2 PHE A 21 1.341 5.807 -2.987 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.088 6.868 -5.194 1.00 0.00 C ATOM 331 CE2 PHE A 21 1.301 5.100 -4.217 1.00 0.00 C ATOM 332 CZ PHE A 21 0.675 5.645 -5.294 1.00 0.00 C ATOM 0 H PHE A 21 3.102 7.155 -0.912 1.00 0.00 H new ATOM 0 HA PHE A 21 1.957 9.479 -2.320 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.892 7.075 -0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.151 8.310 -1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.336 8.547 -3.883 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.839 5.374 -2.132 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.409 7.301 -6.050 1.00 0.00 H new ATOM 0 HE2 PHE A 21 1.768 4.129 -4.298 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.644 5.106 -6.230 1.00 0.00 H new ATOM 342 N GLY A 22 2.490 9.296 0.833 1.00 0.00 N ATOM 343 CA GLY A 22 2.509 10.088 2.050 1.00 0.00 C ATOM 344 C GLY A 22 1.254 9.838 2.889 1.00 0.00 C ATOM 345 O GLY A 22 0.821 10.709 3.641 1.00 0.00 O ATOM 0 H GLY A 22 3.085 8.468 0.853 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.396 9.842 2.634 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.577 11.146 1.798 1.00 0.00 H new ATOM 349 N LYS A 23 0.705 8.642 2.730 1.00 0.00 N ATOM 350 CA LYS A 23 -0.508 8.275 3.442 1.00 0.00 C ATOM 351 C LYS A 23 -0.136 7.712 4.816 1.00 0.00 C ATOM 352 O LYS A 23 1.037 7.475 5.097 1.00 0.00 O ATOM 353 CB LYS A 23 -1.358 7.325 2.597 1.00 0.00 C ATOM 354 CG LYS A 23 -1.867 8.023 1.334 1.00 0.00 C ATOM 355 CD LYS A 23 -3.388 7.893 1.211 1.00 0.00 C ATOM 356 CE LYS A 23 -4.098 8.849 2.171 1.00 0.00 C ATOM 357 NZ LYS A 23 -4.061 10.233 1.647 1.00 0.00 N ATOM 0 H LYS A 23 1.078 7.915 2.119 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.130 9.153 3.615 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.768 6.451 2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.203 6.967 3.185 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.589 9.077 1.359 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.389 7.588 0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.693 8.107 0.187 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.688 6.867 1.425 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.132 8.534 2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.620 8.812 3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.687 10.837 2.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -3.088 10.597 1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.382 10.238 0.658 1.00 0.00 H new ATOM 371 N THR A 24 -1.160 7.511 5.633 1.00 0.00 N ATOM 372 CA THR A 24 -0.949 7.072 7.002 1.00 0.00 C ATOM 373 C THR A 24 -0.574 5.589 7.033 1.00 0.00 C ATOM 374 O THR A 24 0.258 5.172 7.838 1.00 0.00 O ATOM 375 CB THR A 24 -2.211 7.396 7.803 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.275 7.172 6.882 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.322 8.883 8.145 1.00 0.00 C ATOM 0 H THR A 24 -2.137 7.644 5.373 1.00 0.00 H new ATOM 0 HA THR A 24 -0.112 7.598 7.462 1.00 0.00 H new ATOM 0 HB THR A 24 -2.217 6.810 8.722 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.133 6.320 6.419 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.235 9.058 8.714 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.460 9.185 8.740 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.350 9.467 7.225 1.00 0.00 H new ATOM 385 N ASN A 25 -1.205 4.833 6.148 1.00 0.00 N ATOM 386 CA ASN A 25 -1.081 3.385 6.176 1.00 0.00 C ATOM 387 C ASN A 25 -1.546 2.811 4.836 1.00 0.00 C ATOM 388 O ASN A 25 -2.182 3.507 4.046 1.00 0.00 O ATOM 389 CB ASN A 25 -1.954 2.779 7.277 1.00 0.00 C ATOM 390 CG ASN A 25 -1.472 1.374 7.647 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.455 0.894 7.174 1.00 0.00 O ATOM 392 ND2 ASN A 25 -2.259 0.745 8.515 1.00 0.00 N ATOM 0 H ASN A 25 -1.804 5.195 5.406 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.036 3.140 6.367 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.931 3.419 8.159 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.990 2.736 6.942 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.025 -0.198 8.824 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.096 1.206 8.871 1.00 0.00 H new ATOM 399 N GLY A 26 -1.209 1.548 4.621 1.00 0.00 N ATOM 400 CA GLY A 26 -1.643 0.852 3.421 1.00 0.00 C ATOM 401 C GLY A 26 -1.967 -0.612 3.724 1.00 0.00 C ATOM 402 O GLY A 26 -1.550 -1.145 4.751 1.00 0.00 O ATOM 0 H GLY A 26 -0.641 0.988 5.257 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.523 1.345 3.008 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.862 0.906 2.662 1.00 0.00 H new ATOM 406 N ARG A 27 -2.707 -1.223 2.809 1.00 0.00 N ATOM 407 CA ARG A 27 -3.038 -2.632 2.934 1.00 0.00 C ATOM 408 C ARG A 27 -3.190 -3.266 1.549 1.00 0.00 C ATOM 409 O ARG A 27 -3.427 -2.566 0.566 1.00 0.00 O ATOM 410 CB ARG A 27 -4.336 -2.826 3.721 1.00 0.00 C ATOM 411 CG ARG A 27 -5.516 -2.165 3.004 1.00 0.00 C ATOM 412 CD ARG A 27 -6.824 -2.413 3.759 1.00 0.00 C ATOM 413 NE ARG A 27 -6.882 -1.555 4.963 1.00 0.00 N ATOM 414 CZ ARG A 27 -6.829 -2.017 6.220 1.00 0.00 C ATOM 415 NH1 ARG A 27 -6.322 -3.234 6.464 1.00 0.00 N ATOM 416 NH2 ARG A 27 -7.282 -1.265 7.231 1.00 0.00 N ATOM 0 H ARG A 27 -3.086 -0.768 1.979 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.224 -3.117 3.473 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.533 -3.891 3.848 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.228 -2.401 4.719 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.339 -1.093 2.917 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.597 -2.558 1.990 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.674 -2.202 3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -6.895 -3.462 4.046 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.968 -0.548 4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -5.977 -3.807 5.694 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.281 -3.587 7.420 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.668 -0.339 7.045 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.241 -1.618 8.187 1.00 0.00 H new ATOM 430 N CYS A 28 -3.047 -4.582 1.517 1.00 0.00 N ATOM 431 CA CYS A 28 -3.006 -5.300 0.255 1.00 0.00 C ATOM 432 C CYS A 28 -4.420 -5.789 -0.065 1.00 0.00 C ATOM 433 O CYS A 28 -4.906 -6.740 0.547 1.00 0.00 O ATOM 434 CB CYS A 28 -1.999 -6.451 0.290 1.00 0.00 C ATOM 435 SG CYS A 28 -1.387 -6.987 -1.349 1.00 0.00 S ATOM 0 H CYS A 28 -2.958 -5.170 2.345 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.665 -4.631 -0.535 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.147 -6.151 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.461 -7.304 0.786 1.00 0.00 H new ATOM 440 N VAL A 29 -5.041 -5.117 -1.024 1.00 0.00 N ATOM 441 CA VAL A 29 -6.372 -5.501 -1.464 1.00 0.00 C ATOM 442 C VAL A 29 -6.259 -6.375 -2.714 1.00 0.00 C ATOM 443 O VAL A 29 -5.897 -5.890 -3.786 1.00 0.00 O ATOM 444 CB VAL A 29 -7.231 -4.253 -1.684 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.624 -4.629 -2.191 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.319 -3.417 -0.406 1.00 0.00 C ATOM 0 H VAL A 29 -4.648 -4.310 -1.508 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.871 -6.093 -0.697 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.749 -3.645 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.214 -3.724 -2.339 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.535 -5.163 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.117 -5.268 -1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.935 -2.536 -0.589 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.766 -4.014 0.389 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.319 -3.104 -0.106 1.00 0.00 H new ATOM 456 N ASN A 30 -6.574 -7.650 -2.537 1.00 0.00 N ATOM 457 CA ASN A 30 -6.683 -8.558 -3.666 1.00 0.00 C ATOM 458 C ASN A 30 -5.356 -8.577 -4.428 1.00 0.00 C ATOM 459 O ASN A 30 -5.343 -8.687 -5.654 1.00 0.00 O ATOM 460 CB ASN A 30 -7.779 -8.106 -4.633 1.00 0.00 C ATOM 461 CG ASN A 30 -9.110 -7.919 -3.903 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.329 -8.428 -2.816 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.985 -7.162 -4.560 1.00 0.00 N ATOM 0 H ASN A 30 -6.757 -8.076 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.929 -9.548 -3.281 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.486 -7.170 -5.109 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.896 -8.844 -5.427 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.904 -6.977 -4.157 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.737 -6.766 -5.467 1.00 0.00 H new ATOM 470 N GLY A 31 -4.273 -8.469 -3.673 1.00 0.00 N ATOM 471 CA GLY A 31 -2.949 -8.693 -4.226 1.00 0.00 C ATOM 472 C GLY A 31 -2.371 -7.400 -4.806 1.00 0.00 C ATOM 473 O GLY A 31 -1.329 -7.421 -5.461 1.00 0.00 O ATOM 0 H GLY A 31 -4.286 -8.229 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.287 -9.075 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -3.000 -9.454 -5.005 1.00 0.00 H new ATOM 477 N PHE A 32 -3.071 -6.307 -4.545 1.00 0.00 N ATOM 478 CA PHE A 32 -2.614 -5.001 -4.989 1.00 0.00 C ATOM 479 C PHE A 32 -2.863 -3.939 -3.917 1.00 0.00 C ATOM 480 O PHE A 32 -3.851 -4.009 -3.186 1.00 0.00 O ATOM 481 CB PHE A 32 -3.421 -4.646 -6.239 1.00 0.00 C ATOM 482 CG PHE A 32 -2.932 -5.339 -7.513 1.00 0.00 C ATOM 483 CD1 PHE A 32 -1.955 -4.766 -8.266 1.00 0.00 C ATOM 484 CD2 PHE A 32 -3.475 -6.527 -7.892 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.502 -5.409 -9.448 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.021 -7.170 -9.073 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.044 -6.597 -9.827 1.00 0.00 C ATOM 0 H PHE A 32 -3.952 -6.298 -4.031 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.543 -5.031 -5.191 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.465 -4.910 -6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.385 -3.567 -6.388 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.524 -3.823 -7.965 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -4.252 -6.981 -7.294 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.726 -4.954 -10.046 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.451 -8.114 -9.373 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.699 -7.086 -10.726 1.00 0.00 H new ATOM 497 N CYS A 33 -1.951 -2.979 -3.857 1.00 0.00 N ATOM 498 CA CYS A 33 -1.854 -2.111 -2.695 1.00 0.00 C ATOM 499 C CYS A 33 -3.021 -1.123 -2.734 1.00 0.00 C ATOM 500 O CYS A 33 -3.467 -0.727 -3.811 1.00 0.00 O ATOM 501 CB CYS A 33 -0.503 -1.397 -2.634 1.00 0.00 C ATOM 502 SG CYS A 33 0.929 -2.489 -2.303 1.00 0.00 S ATOM 0 H CYS A 33 -1.273 -2.783 -4.594 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.916 -2.709 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.338 -0.881 -3.580 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.546 -0.633 -1.858 1.00 0.00 H new ATOM 507 N ASP A 34 -3.481 -0.752 -1.549 1.00 0.00 N ATOM 508 CA ASP A 34 -4.431 0.340 -1.424 1.00 0.00 C ATOM 509 C ASP A 34 -4.052 1.205 -0.221 1.00 0.00 C ATOM 510 O ASP A 34 -3.875 0.695 0.885 1.00 0.00 O ATOM 511 CB ASP A 34 -5.850 -0.188 -1.197 1.00 0.00 C ATOM 512 CG ASP A 34 -6.955 0.865 -1.296 1.00 0.00 C ATOM 513 OD1 ASP A 34 -6.879 1.931 -0.668 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.940 0.551 -2.068 1.00 0.00 O ATOM 0 H ASP A 34 -3.214 -1.188 -0.667 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.404 0.918 -2.348 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.050 -0.973 -1.926 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.896 -0.650 -0.211 1.00 0.00 H new ATOM 520 N CYS A 35 -3.938 2.500 -0.476 1.00 0.00 N ATOM 521 CA CYS A 35 -3.419 3.417 0.524 1.00 0.00 C ATOM 522 C CYS A 35 -4.600 4.153 1.162 1.00 0.00 C ATOM 523 O CYS A 35 -5.596 4.429 0.495 1.00 0.00 O ATOM 524 CB CYS A 35 -2.398 4.388 -0.073 1.00 0.00 C ATOM 525 SG CYS A 35 -1.017 3.592 -0.972 1.00 0.00 S ATOM 0 H CYS A 35 -4.196 2.936 -1.361 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.884 2.856 1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.915 5.063 -0.754 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.986 4.999 0.730 1.00 0.00 H new ATOM 530 N PHE A 36 -4.450 4.447 2.444 1.00 0.00 N ATOM 531 CA PHE A 36 -5.464 5.201 3.163 1.00 0.00 C ATOM 532 C PHE A 36 -4.872 5.872 4.404 1.00 0.00 C ATOM 533 O PHE A 36 -3.811 5.474 4.882 1.00 0.00 O ATOM 534 CB PHE A 36 -6.537 4.201 3.601 1.00 0.00 C ATOM 535 CG PHE A 36 -6.047 3.169 4.618 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.403 2.049 4.195 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.256 3.372 5.947 1.00 0.00 C ATOM 538 CE1 PHE A 36 -4.950 1.090 5.139 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.801 2.415 6.892 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.158 1.293 6.468 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.565 6.851 4.876 1.00 0.00 O ATOM 0 H PHE A 36 -3.642 4.177 3.005 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.872 5.982 2.521 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.376 4.749 4.030 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.913 3.679 2.721 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.236 1.889 3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.768 4.261 6.283 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.440 0.199 4.802 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.965 2.577 7.947 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.813 0.564 7.186 1.00 0.00 H new