USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 1 ALA N :NH3+ -174:sc= 0 (180deg=-0.0285) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 88:sc= 1.23 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0184 X(o=-0.018,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 108:sc= 1.26 USER MOD Single : A 21 THR OG1 : rot 45:sc= 0.139 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0585 USER MOD Single : A 28 SER OG : rot -159:sc= 1.57 USER MOD Single : A 29 SER OG : rot 9:sc= 1.19 USER MOD Single : A 30 HIS :FLIP no HD1:sc= -0.603 F(o=-2,f=-0.6) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -124:sc= 1.26 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0984 K(o=-0.098,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.925 7.554 -3.259 1.00 0.00 N ATOM 2 CA ALA A 1 20.232 8.807 -3.656 1.00 0.00 C ATOM 3 C ALA A 1 19.009 9.057 -2.781 1.00 0.00 C ATOM 4 O ALA A 1 18.771 10.180 -2.336 1.00 0.00 O ATOM 5 CB ALA A 1 19.828 8.744 -5.121 1.00 0.00 C ATOM 0 H1 ALA A 1 21.808 7.459 -3.800 1.00 0.00 H new ATOM 0 H2 ALA A 1 21.143 7.585 -2.243 1.00 0.00 H new ATOM 0 H3 ALA A 1 20.309 6.739 -3.456 1.00 0.00 H new ATOM 0 HA ALA A 1 20.925 9.637 -3.515 1.00 0.00 H new ATOM 0 HB1 ALA A 1 19.321 9.668 -5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 1 20.717 8.618 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 1 19.155 7.901 -5.277 1.00 0.00 H new ATOM 13 N MET A 2 18.236 8.004 -2.538 1.00 0.00 N ATOM 14 CA MET A 2 17.036 8.110 -1.716 1.00 0.00 C ATOM 15 C MET A 2 16.042 9.091 -2.328 1.00 0.00 C ATOM 16 O MET A 2 16.023 10.271 -1.976 1.00 0.00 O ATOM 17 CB MET A 2 17.402 8.553 -0.298 1.00 0.00 C ATOM 18 CG MET A 2 16.351 8.196 0.740 1.00 0.00 C ATOM 19 SD MET A 2 15.257 9.577 1.124 1.00 0.00 S ATOM 20 CE MET A 2 15.323 9.574 2.914 1.00 0.00 C ATOM 0 H MET A 2 18.419 7.068 -2.898 1.00 0.00 H new ATOM 0 HA MET A 2 16.567 7.127 -1.672 1.00 0.00 H new ATOM 0 HB2 MET A 2 18.350 8.094 -0.016 1.00 0.00 H new ATOM 0 HB3 MET A 2 17.556 9.632 -0.291 1.00 0.00 H new ATOM 0 HG2 MET A 2 15.757 7.357 0.377 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.846 7.865 1.653 1.00 0.00 H new ATOM 0 HE1 MET A 2 14.694 10.375 3.303 1.00 0.00 H new ATOM 0 HE2 MET A 2 14.964 8.616 3.290 1.00 0.00 H new ATOM 0 HE3 MET A 2 16.351 9.729 3.240 1.00 0.00 H new ATOM 30 N ASP A 3 15.217 8.596 -3.244 1.00 0.00 N ATOM 31 CA ASP A 3 14.219 9.430 -3.905 1.00 0.00 C ATOM 32 C ASP A 3 13.009 8.603 -4.323 1.00 0.00 C ATOM 33 O ASP A 3 13.009 7.378 -4.200 1.00 0.00 O ATOM 34 CB ASP A 3 14.828 10.118 -5.128 1.00 0.00 C ATOM 35 CG ASP A 3 15.451 11.458 -4.788 1.00 0.00 C ATOM 36 OD1 ASP A 3 16.510 11.785 -5.363 1.00 0.00 O ATOM 37 OD2 ASP A 3 14.878 12.182 -3.945 1.00 0.00 O ATOM 0 H ASP A 3 15.219 7.622 -3.546 1.00 0.00 H new ATOM 0 HA ASP A 3 13.890 10.189 -3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 3 15.586 9.469 -5.567 1.00 0.00 H new ATOM 0 HB3 ASP A 3 14.055 10.261 -5.883 1.00 0.00 H new ATOM 42 N CYS A 4 11.978 9.280 -4.818 1.00 0.00 N ATOM 43 CA CYS A 4 10.760 8.607 -5.254 1.00 0.00 C ATOM 44 C CYS A 4 10.112 7.850 -4.099 1.00 0.00 C ATOM 45 O CYS A 4 10.770 7.524 -3.111 1.00 0.00 O ATOM 46 CB CYS A 4 11.068 7.643 -6.402 1.00 0.00 C ATOM 47 SG CYS A 4 9.591 7.026 -7.272 1.00 0.00 S ATOM 0 H CYS A 4 11.962 10.294 -4.927 1.00 0.00 H new ATOM 0 HA CYS A 4 10.061 9.367 -5.604 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.716 8.145 -7.120 1.00 0.00 H new ATOM 0 HB3 CYS A 4 11.626 6.793 -6.009 1.00 0.00 H new ATOM 52 N THR A 5 8.819 7.574 -4.231 1.00 0.00 N ATOM 53 CA THR A 5 8.082 6.855 -3.198 1.00 0.00 C ATOM 54 C THR A 5 8.126 5.350 -3.446 1.00 0.00 C ATOM 55 O THR A 5 7.860 4.885 -4.554 1.00 0.00 O ATOM 56 CB THR A 5 6.630 7.333 -3.152 1.00 0.00 C ATOM 57 OG1 THR A 5 5.930 6.924 -4.314 1.00 0.00 O ATOM 58 CG2 THR A 5 6.499 8.837 -3.042 1.00 0.00 C ATOM 0 H THR A 5 8.260 7.837 -5.043 1.00 0.00 H new ATOM 0 HA THR A 5 8.556 7.061 -2.238 1.00 0.00 H new ATOM 0 HB THR A 5 6.205 6.881 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.557 6.029 -4.173 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.444 9.109 -3.014 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.986 9.179 -2.129 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.972 9.307 -3.904 1.00 0.00 H new ATOM 66 N THR A 6 8.464 4.594 -2.406 1.00 0.00 N ATOM 67 CA THR A 6 8.543 3.142 -2.510 1.00 0.00 C ATOM 68 C THR A 6 7.812 2.473 -1.351 1.00 0.00 C ATOM 69 O THR A 6 7.594 3.085 -0.305 1.00 0.00 O ATOM 70 CB THR A 6 10.003 2.690 -2.537 1.00 0.00 C ATOM 71 OG1 THR A 6 10.772 3.423 -1.599 1.00 0.00 O ATOM 72 CG2 THR A 6 10.656 2.853 -3.892 1.00 0.00 C ATOM 0 H THR A 6 8.687 4.963 -1.482 1.00 0.00 H new ATOM 0 HA THR A 6 8.061 2.843 -3.441 1.00 0.00 H new ATOM 0 HB THR A 6 9.981 1.629 -2.288 1.00 0.00 H new ATOM 0 HG1 THR A 6 11.703 3.118 -1.630 1.00 0.00 H new ATOM 0 HG21 THR A 6 11.691 2.514 -3.841 1.00 0.00 H new ATOM 0 HG22 THR A 6 10.116 2.260 -4.630 1.00 0.00 H new ATOM 0 HG23 THR A 6 10.633 3.903 -4.183 1.00 0.00 H new ATOM 80 N GLY A 7 7.437 1.212 -1.543 1.00 0.00 N ATOM 81 CA GLY A 7 6.735 0.481 -0.505 1.00 0.00 C ATOM 82 C GLY A 7 6.108 -0.801 -1.020 1.00 0.00 C ATOM 83 O GLY A 7 6.247 -1.132 -2.197 1.00 0.00 O ATOM 0 H GLY A 7 7.607 0.684 -2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.429 0.244 0.301 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.958 1.116 -0.080 1.00 0.00 H new ATOM 87 N PRO A 8 5.405 -1.551 -0.154 1.00 0.00 N ATOM 88 CA PRO A 8 4.757 -2.807 -0.542 1.00 0.00 C ATOM 89 C PRO A 8 3.562 -2.582 -1.462 1.00 0.00 C ATOM 90 O PRO A 8 3.236 -3.430 -2.292 1.00 0.00 O ATOM 91 CB PRO A 8 4.300 -3.400 0.793 1.00 0.00 C ATOM 92 CG PRO A 8 4.139 -2.224 1.693 1.00 0.00 C ATOM 93 CD PRO A 8 5.187 -1.232 1.270 1.00 0.00 C ATOM 0 HA PRO A 8 5.430 -3.456 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.363 -3.946 0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 8 5.035 -4.102 1.187 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.140 -1.798 1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.271 -2.510 2.736 1.00 0.00 H new ATOM 0 HD2 PRO A 8 4.846 -0.205 1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 8 6.103 -1.342 1.851 1.00 0.00 H new ATOM 101 N CYS A 9 2.912 -1.433 -1.309 1.00 0.00 N ATOM 102 CA CYS A 9 1.752 -1.095 -2.126 1.00 0.00 C ATOM 103 C CYS A 9 2.176 -0.710 -3.540 1.00 0.00 C ATOM 104 O CYS A 9 1.770 -1.343 -4.514 1.00 0.00 O ATOM 105 CB CYS A 9 0.968 0.051 -1.487 1.00 0.00 C ATOM 106 SG CYS A 9 -0.568 0.483 -2.367 1.00 0.00 S ATOM 0 H CYS A 9 3.169 -0.720 -0.626 1.00 0.00 H new ATOM 0 HA CYS A 9 1.112 -1.975 -2.185 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.722 -0.220 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.607 0.933 -1.440 1.00 0.00 H new ATOM 111 N CYS A 10 2.996 0.330 -3.643 1.00 0.00 N ATOM 112 CA CYS A 10 3.476 0.800 -4.938 1.00 0.00 C ATOM 113 C CYS A 10 4.581 -0.107 -5.470 1.00 0.00 C ATOM 114 O CYS A 10 5.120 -0.939 -4.740 1.00 0.00 O ATOM 115 CB CYS A 10 3.990 2.236 -4.825 1.00 0.00 C ATOM 116 SG CYS A 10 5.438 2.424 -3.735 1.00 0.00 S ATOM 0 H CYS A 10 3.342 0.864 -2.846 1.00 0.00 H new ATOM 0 HA CYS A 10 2.641 0.775 -5.638 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.249 2.597 -5.820 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.185 2.871 -4.455 1.00 0.00 H new ATOM 121 N ARG A 11 4.912 0.059 -6.746 1.00 0.00 N ATOM 122 CA ARG A 11 5.953 -0.745 -7.377 1.00 0.00 C ATOM 123 C ARG A 11 6.914 0.134 -8.170 1.00 0.00 C ATOM 124 O ARG A 11 6.498 0.895 -9.043 1.00 0.00 O ATOM 125 CB ARG A 11 5.328 -1.796 -8.296 1.00 0.00 C ATOM 126 CG ARG A 11 6.076 -3.119 -8.304 1.00 0.00 C ATOM 127 CD ARG A 11 7.100 -3.174 -9.426 1.00 0.00 C ATOM 128 NE ARG A 11 6.593 -3.889 -10.595 1.00 0.00 N ATOM 129 CZ ARG A 11 6.529 -5.216 -10.682 1.00 0.00 C ATOM 130 NH1 ARG A 11 6.937 -5.975 -9.673 1.00 0.00 N ATOM 131 NH2 ARG A 11 6.055 -5.785 -11.782 1.00 0.00 N ATOM 0 H ARG A 11 4.475 0.743 -7.364 1.00 0.00 H new ATOM 0 HA ARG A 11 6.515 -1.248 -6.590 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.298 -1.972 -7.985 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.291 -1.403 -9.312 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.576 -3.261 -7.346 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.366 -3.939 -8.417 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.378 -2.160 -9.714 1.00 0.00 H new ATOM 0 HD3 ARG A 11 8.006 -3.663 -9.067 1.00 0.00 H new ATOM 0 HE ARG A 11 6.269 -3.339 -11.391 1.00 0.00 H new ATOM 0 HH11 ARG A 11 7.302 -5.542 -8.825 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.885 -6.991 -9.746 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.740 -5.206 -12.560 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.006 -6.802 -11.850 1.00 0.00 H new ATOM 145 N GLN A 12 8.202 0.024 -7.858 1.00 0.00 N ATOM 146 CA GLN A 12 9.227 0.808 -8.540 1.00 0.00 C ATOM 147 C GLN A 12 9.036 2.300 -8.280 1.00 0.00 C ATOM 148 O GLN A 12 9.717 2.885 -7.438 1.00 0.00 O ATOM 149 CB GLN A 12 9.200 0.528 -10.045 1.00 0.00 C ATOM 150 CG GLN A 12 10.172 -0.558 -10.478 1.00 0.00 C ATOM 151 CD GLN A 12 9.964 -0.985 -11.918 1.00 0.00 C ATOM 152 OE1 GLN A 12 10.440 -0.331 -12.846 1.00 0.00 O ATOM 153 NE2 GLN A 12 9.251 -2.088 -12.111 1.00 0.00 N ATOM 0 H GLN A 12 8.561 -0.601 -7.136 1.00 0.00 H new ATOM 0 HA GLN A 12 10.198 0.512 -8.143 1.00 0.00 H new ATOM 0 HB2 GLN A 12 8.190 0.237 -10.334 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.433 1.448 -10.582 1.00 0.00 H new ATOM 0 HG2 GLN A 12 11.193 -0.197 -10.354 1.00 0.00 H new ATOM 0 HG3 GLN A 12 10.058 -1.424 -9.826 1.00 0.00 H new ATOM 0 HE21 GLN A 12 8.875 -2.599 -11.312 1.00 0.00 H new ATOM 0 HE22 GLN A 12 9.079 -2.425 -13.058 1.00 0.00 H new ATOM 162 N CYS A 13 8.108 2.907 -9.008 1.00 0.00 N ATOM 163 CA CYS A 13 7.826 4.330 -8.858 1.00 0.00 C ATOM 164 C CYS A 13 6.449 4.674 -9.418 1.00 0.00 C ATOM 165 O CYS A 13 6.333 5.236 -10.507 1.00 0.00 O ATOM 166 CB CYS A 13 8.899 5.161 -9.563 1.00 0.00 C ATOM 167 SG CYS A 13 10.321 5.590 -8.506 1.00 0.00 S ATOM 0 H CYS A 13 7.537 2.436 -9.709 1.00 0.00 H new ATOM 0 HA CYS A 13 7.835 4.566 -7.794 1.00 0.00 H new ATOM 0 HB2 CYS A 13 9.259 4.609 -10.431 1.00 0.00 H new ATOM 0 HB3 CYS A 13 8.446 6.080 -9.935 1.00 0.00 H new ATOM 172 N LYS A 14 5.408 4.333 -8.665 1.00 0.00 N ATOM 173 CA LYS A 14 4.039 4.606 -9.086 1.00 0.00 C ATOM 174 C LYS A 14 3.057 4.339 -7.949 1.00 0.00 C ATOM 175 O LYS A 14 2.692 3.193 -7.687 1.00 0.00 O ATOM 176 CB LYS A 14 3.676 3.750 -10.301 1.00 0.00 C ATOM 177 CG LYS A 14 3.963 4.428 -11.630 1.00 0.00 C ATOM 178 CD LYS A 14 2.959 4.016 -12.694 1.00 0.00 C ATOM 179 CE LYS A 14 3.096 2.544 -13.050 1.00 0.00 C ATOM 180 NZ LYS A 14 2.168 2.149 -14.145 1.00 0.00 N ATOM 0 H LYS A 14 5.487 3.867 -7.761 1.00 0.00 H new ATOM 0 HA LYS A 14 3.973 5.659 -9.360 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.231 2.813 -10.253 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.617 3.497 -10.253 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.935 5.510 -11.501 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.970 4.172 -11.960 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.948 4.212 -12.337 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.105 4.623 -13.588 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.123 2.338 -13.352 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.895 1.937 -12.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.292 1.139 -14.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.187 2.322 -13.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.376 2.710 -14.996 1.00 0.00 H new ATOM 194 N LEU A 15 2.633 5.404 -7.277 1.00 0.00 N ATOM 195 CA LEU A 15 1.694 5.285 -6.169 1.00 0.00 C ATOM 196 C LEU A 15 0.370 4.690 -6.639 1.00 0.00 C ATOM 197 O LEU A 15 -0.300 5.249 -7.507 1.00 0.00 O ATOM 198 CB LEU A 15 1.452 6.653 -5.527 1.00 0.00 C ATOM 199 CG LEU A 15 1.214 6.627 -4.017 1.00 0.00 C ATOM 200 CD1 LEU A 15 1.063 8.040 -3.476 1.00 0.00 C ATOM 201 CD2 LEU A 15 -0.016 5.793 -3.687 1.00 0.00 C ATOM 0 H LEU A 15 2.925 6.360 -7.481 1.00 0.00 H new ATOM 0 HA LEU A 15 2.130 4.616 -5.427 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.311 7.291 -5.733 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.590 7.115 -6.007 1.00 0.00 H new ATOM 0 HG LEU A 15 2.080 6.168 -3.539 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.894 8.001 -2.400 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.971 8.607 -3.681 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.215 8.526 -3.959 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.171 5.785 -2.608 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.890 6.224 -4.176 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.131 4.772 -4.040 1.00 0.00 H new ATOM 213 N LYS A 16 0.000 3.552 -6.060 1.00 0.00 N ATOM 214 CA LYS A 16 -1.244 2.882 -6.420 1.00 0.00 C ATOM 215 C LYS A 16 -2.453 3.714 -5.999 1.00 0.00 C ATOM 216 O LYS A 16 -2.389 4.473 -5.032 1.00 0.00 O ATOM 217 CB LYS A 16 -1.310 1.499 -5.767 1.00 0.00 C ATOM 218 CG LYS A 16 -0.080 0.645 -6.027 1.00 0.00 C ATOM 219 CD LYS A 16 -0.288 -0.287 -7.210 1.00 0.00 C ATOM 220 CE LYS A 16 1.035 -0.801 -7.754 1.00 0.00 C ATOM 221 NZ LYS A 16 1.487 -0.024 -8.940 1.00 0.00 N ATOM 0 H LYS A 16 0.543 3.075 -5.340 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.265 2.767 -7.504 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.438 1.620 -4.691 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.191 0.974 -6.135 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.778 1.290 -6.217 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.152 0.059 -5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.909 -1.129 -6.906 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.827 0.239 -7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.794 -0.747 -6.974 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.932 -1.852 -8.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.392 -0.406 -9.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.775 -0.096 -9.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.610 0.974 -8.675 1.00 0.00 H new ATOM 235 N PRO A 17 -3.578 3.580 -6.723 1.00 0.00 N ATOM 236 CA PRO A 17 -4.805 4.323 -6.420 1.00 0.00 C ATOM 237 C PRO A 17 -5.228 4.173 -4.962 1.00 0.00 C ATOM 238 O PRO A 17 -5.089 3.101 -4.373 1.00 0.00 O ATOM 239 CB PRO A 17 -5.845 3.688 -7.346 1.00 0.00 C ATOM 240 CG PRO A 17 -5.054 3.133 -8.479 1.00 0.00 C ATOM 241 CD PRO A 17 -3.741 2.695 -7.892 1.00 0.00 C ATOM 0 HA PRO A 17 -4.679 5.395 -6.571 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.406 2.906 -6.834 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.569 4.425 -7.692 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.573 2.294 -8.943 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -4.904 3.884 -9.255 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.761 1.645 -7.601 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -2.923 2.813 -8.603 1.00 0.00 H new ATOM 249 N ALA A 18 -5.744 5.254 -4.387 1.00 0.00 N ATOM 250 CA ALA A 18 -6.187 5.242 -2.998 1.00 0.00 C ATOM 251 C ALA A 18 -7.290 4.212 -2.782 1.00 0.00 C ATOM 252 O ALA A 18 -8.364 4.304 -3.376 1.00 0.00 O ATOM 253 CB ALA A 18 -6.667 6.626 -2.586 1.00 0.00 C ATOM 0 H ALA A 18 -5.866 6.149 -4.861 1.00 0.00 H new ATOM 0 HA ALA A 18 -5.338 4.962 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.995 6.603 -1.547 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.851 7.341 -2.693 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.499 6.927 -3.222 1.00 0.00 H new ATOM 259 N GLY A 19 -7.017 3.230 -1.929 1.00 0.00 N ATOM 260 CA GLY A 19 -7.996 2.196 -1.651 1.00 0.00 C ATOM 261 C GLY A 19 -7.670 0.886 -2.340 1.00 0.00 C ATOM 262 O GLY A 19 -8.565 0.104 -2.658 1.00 0.00 O ATOM 0 H GLY A 19 -6.135 3.132 -1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.051 2.033 -0.575 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.980 2.537 -1.972 1.00 0.00 H new ATOM 266 N THR A 20 -6.383 0.646 -2.571 1.00 0.00 N ATOM 267 CA THR A 20 -5.940 -0.578 -3.228 1.00 0.00 C ATOM 268 C THR A 20 -5.242 -1.504 -2.237 1.00 0.00 C ATOM 269 O THR A 20 -4.517 -1.050 -1.352 1.00 0.00 O ATOM 270 CB THR A 20 -4.997 -0.248 -4.386 1.00 0.00 C ATOM 271 OG1 THR A 20 -5.532 0.790 -5.188 1.00 0.00 O ATOM 272 CG2 THR A 20 -4.721 -1.431 -5.289 1.00 0.00 C ATOM 0 H THR A 20 -5.629 1.283 -2.313 1.00 0.00 H new ATOM 0 HA THR A 20 -6.819 -1.090 -3.620 1.00 0.00 H new ATOM 0 HB THR A 20 -4.061 0.057 -3.918 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.022 1.614 -5.040 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.046 -1.128 -6.089 1.00 0.00 H new ATOM 0 HG22 THR A 20 -4.261 -2.232 -4.710 1.00 0.00 H new ATOM 0 HG23 THR A 20 -5.657 -1.786 -5.720 1.00 0.00 H new ATOM 280 N THR A 21 -5.465 -2.805 -2.393 1.00 0.00 N ATOM 281 CA THR A 21 -4.858 -3.796 -1.512 1.00 0.00 C ATOM 282 C THR A 21 -3.355 -3.891 -1.755 1.00 0.00 C ATOM 283 O THR A 21 -2.913 -4.177 -2.867 1.00 0.00 O ATOM 284 CB THR A 21 -5.508 -5.164 -1.723 1.00 0.00 C ATOM 285 OG1 THR A 21 -5.541 -5.496 -3.100 1.00 0.00 O ATOM 286 CG2 THR A 21 -6.926 -5.240 -1.199 1.00 0.00 C ATOM 0 H THR A 21 -6.062 -3.197 -3.121 1.00 0.00 H new ATOM 0 HA THR A 21 -5.022 -3.479 -0.482 1.00 0.00 H new ATOM 0 HB THR A 21 -4.892 -5.866 -1.161 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.672 -5.296 -3.506 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.328 -6.237 -1.381 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.930 -5.037 -0.128 1.00 0.00 H new ATOM 0 HG23 THR A 21 -7.543 -4.501 -1.711 1.00 0.00 H new ATOM 294 N CYS A 22 -2.575 -3.650 -0.706 1.00 0.00 N ATOM 295 CA CYS A 22 -1.121 -3.709 -0.805 1.00 0.00 C ATOM 296 C CYS A 22 -0.585 -4.992 -0.178 1.00 0.00 C ATOM 297 O CYS A 22 0.296 -5.646 -0.736 1.00 0.00 O ATOM 298 CB CYS A 22 -0.493 -2.493 -0.123 1.00 0.00 C ATOM 299 SG CYS A 22 -1.067 -2.218 1.584 1.00 0.00 S ATOM 0 H CYS A 22 -2.925 -3.412 0.222 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.853 -3.703 -1.861 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.590 -2.613 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.711 -1.605 -0.716 1.00 0.00 H new ATOM 304 N TRP A 23 -1.123 -5.346 0.985 1.00 0.00 N ATOM 305 CA TRP A 23 -0.698 -6.551 1.688 1.00 0.00 C ATOM 306 C TRP A 23 -1.758 -7.643 1.584 1.00 0.00 C ATOM 307 O TRP A 23 -2.905 -7.448 1.986 1.00 0.00 O ATOM 308 CB TRP A 23 -0.416 -6.236 3.158 1.00 0.00 C ATOM 309 CG TRP A 23 0.230 -7.369 3.895 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.196 -8.210 3.421 1.00 0.00 C ATOM 311 CD2 TRP A 23 -0.044 -7.786 5.237 1.00 0.00 C ATOM 312 NE1 TRP A 23 1.540 -9.124 4.387 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.793 -8.885 5.511 1.00 0.00 C ATOM 314 CE3 TRP A 23 -0.914 -7.337 6.235 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.783 -9.540 6.740 1.00 0.00 C ATOM 316 CZ3 TRP A 23 -0.922 -7.989 7.454 1.00 0.00 C ATOM 317 CH2 TRP A 23 -0.078 -9.079 7.697 1.00 0.00 C ATOM 0 H TRP A 23 -1.854 -4.816 1.460 1.00 0.00 H new ATOM 0 HA TRP A 23 0.217 -6.912 1.219 1.00 0.00 H new ATOM 0 HB2 TRP A 23 0.229 -5.359 3.217 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -1.352 -5.977 3.653 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.626 -8.163 2.432 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.238 -9.861 4.284 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -1.568 -6.496 6.057 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 1.432 -10.382 6.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -1.591 -7.652 8.232 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.107 -9.566 8.660 1.00 0.00 H new ATOM 328 N ARG A 24 -1.366 -8.791 1.042 1.00 0.00 N ATOM 329 CA ARG A 24 -2.283 -9.914 0.885 1.00 0.00 C ATOM 330 C ARG A 24 -1.520 -11.232 0.807 1.00 0.00 C ATOM 331 O ARG A 24 -1.139 -11.677 -0.276 1.00 0.00 O ATOM 332 CB ARG A 24 -3.137 -9.731 -0.371 1.00 0.00 C ATOM 333 CG ARG A 24 -2.343 -9.276 -1.586 1.00 0.00 C ATOM 334 CD ARG A 24 -2.918 -9.847 -2.872 1.00 0.00 C ATOM 335 NE ARG A 24 -2.045 -9.601 -4.018 1.00 0.00 N ATOM 336 CZ ARG A 24 -2.162 -10.227 -5.187 1.00 0.00 C ATOM 337 NH1 ARG A 24 -3.113 -11.135 -5.369 1.00 0.00 N ATOM 338 NH2 ARG A 24 -1.326 -9.944 -6.176 1.00 0.00 N ATOM 0 H ARG A 24 -0.420 -8.968 0.704 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.935 -9.943 1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.633 -10.673 -0.604 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -3.920 -9.001 -0.165 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.346 -8.187 -1.637 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.304 -9.588 -1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.070 -10.920 -2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.896 -9.404 -3.060 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.303 -8.909 -3.916 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.759 -11.356 -4.611 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.198 -11.612 -6.267 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.594 -9.247 -6.041 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -1.415 -10.423 -7.072 1.00 0.00 H new ATOM 352 N THR A 25 -1.301 -11.853 1.961 1.00 0.00 N ATOM 353 CA THR A 25 -0.583 -13.121 2.023 1.00 0.00 C ATOM 354 C THR A 25 -1.533 -14.294 1.809 1.00 0.00 C ATOM 355 O THR A 25 -1.173 -15.292 1.186 1.00 0.00 O ATOM 356 CB THR A 25 0.128 -13.264 3.370 1.00 0.00 C ATOM 357 OG1 THR A 25 0.787 -14.515 3.459 1.00 0.00 O ATOM 358 CG2 THR A 25 -0.807 -13.153 4.555 1.00 0.00 C ATOM 0 H THR A 25 -1.610 -11.499 2.866 1.00 0.00 H new ATOM 0 HA THR A 25 0.160 -13.128 1.226 1.00 0.00 H new ATOM 0 HB THR A 25 0.839 -12.439 3.410 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.237 -14.587 4.327 1.00 0.00 H new ATOM 0 HG21 THR A 25 -0.239 -13.263 5.479 1.00 0.00 H new ATOM 0 HG22 THR A 25 -1.295 -12.178 4.543 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.562 -13.937 4.498 1.00 0.00 H new ATOM 366 N SER A 26 -2.748 -14.165 2.331 1.00 0.00 N ATOM 367 CA SER A 26 -3.753 -15.214 2.197 1.00 0.00 C ATOM 368 C SER A 26 -5.075 -14.783 2.822 1.00 0.00 C ATOM 369 O SER A 26 -6.147 -15.048 2.278 1.00 0.00 O ATOM 370 CB SER A 26 -3.264 -16.506 2.853 1.00 0.00 C ATOM 371 OG SER A 26 -3.455 -16.471 4.257 1.00 0.00 O ATOM 0 H SER A 26 -3.061 -13.345 2.851 1.00 0.00 H new ATOM 0 HA SER A 26 -3.915 -15.393 1.134 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.800 -17.357 2.431 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.207 -16.653 2.630 1.00 0.00 H new ATOM 0 HG SER A 26 -3.136 -17.309 4.652 1.00 0.00 H new ATOM 377 N VAL A 27 -4.990 -14.117 3.968 1.00 0.00 N ATOM 378 CA VAL A 27 -6.178 -13.648 4.671 1.00 0.00 C ATOM 379 C VAL A 27 -6.169 -12.129 4.814 1.00 0.00 C ATOM 380 O VAL A 27 -7.207 -11.478 4.693 1.00 0.00 O ATOM 381 CB VAL A 27 -6.293 -14.289 6.068 1.00 0.00 C ATOM 382 CG1 VAL A 27 -5.099 -13.913 6.933 1.00 0.00 C ATOM 383 CG2 VAL A 27 -7.597 -13.881 6.740 1.00 0.00 C ATOM 0 H VAL A 27 -4.110 -13.890 4.430 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.039 -13.946 4.073 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.296 -15.372 5.948 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.201 -14.376 7.915 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.182 -14.264 6.460 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.058 -12.830 7.045 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.659 -14.344 7.725 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.628 -12.797 6.846 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.439 -14.210 6.131 1.00 0.00 H new ATOM 387 N SER A 28 -4.992 -11.573 5.073 1.00 0.00 N ATOM 388 CA SER A 28 -4.845 -10.131 5.233 1.00 0.00 C ATOM 389 C SER A 28 -5.212 -9.399 3.946 1.00 0.00 C ATOM 390 O SER A 28 -5.175 -9.977 2.860 1.00 0.00 O ATOM 391 CB SER A 28 -3.412 -9.785 5.639 1.00 0.00 C ATOM 392 OG SER A 28 -3.221 -9.955 7.033 1.00 0.00 O ATOM 0 H SER A 28 -4.124 -12.099 5.177 1.00 0.00 H new ATOM 0 HA SER A 28 -5.526 -9.808 6.020 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.713 -10.419 5.093 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.191 -8.754 5.362 1.00 0.00 H new ATOM 0 HG SER A 28 -2.443 -9.434 7.322 1.00 0.00 H new ATOM 398 N SER A 29 -5.567 -8.125 4.076 1.00 0.00 N ATOM 399 CA SER A 29 -5.940 -7.314 2.924 1.00 0.00 C ATOM 400 C SER A 29 -6.079 -5.846 3.314 1.00 0.00 C ATOM 401 O SER A 29 -7.188 -5.344 3.498 1.00 0.00 O ATOM 402 CB SER A 29 -7.252 -7.820 2.321 1.00 0.00 C ATOM 403 OG SER A 29 -7.038 -8.980 1.535 1.00 0.00 O ATOM 0 H SER A 29 -5.604 -7.632 4.968 1.00 0.00 H new ATOM 0 HA SER A 29 -5.149 -7.400 2.179 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.960 -8.043 3.119 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.699 -7.038 1.707 1.00 0.00 H new ATOM 0 HG SER A 29 -6.120 -9.299 1.665 1.00 0.00 H new ATOM 409 N HIS A 30 -4.946 -5.162 3.439 1.00 0.00 N ATOM 410 CA HIS A 30 -4.942 -3.752 3.808 1.00 0.00 C ATOM 411 C HIS A 30 -4.949 -2.865 2.567 1.00 0.00 C ATOM 412 O HIS A 30 -4.256 -3.144 1.589 1.00 0.00 O ATOM 413 CB HIS A 30 -3.719 -3.432 4.670 1.00 0.00 C ATOM 414 CG HIS A 30 -3.859 -3.875 6.094 1.00 0.00 C ATOM 415 ND1 HIS A 30 -4.957 -4.021 6.873 1.00 0.00 N flip ATOM 416 CD2 HIS A 30 -2.784 -4.227 6.882 1.00 0.00 C flip ATOM 417 CE1 HIS A 30 -4.529 -4.454 8.103 1.00 0.00 C flip ATOM 418 NE2 HIS A 30 -3.214 -4.572 8.083 1.00 0.00 N flip ATOM 0 H HIS A 30 -4.019 -5.562 3.290 1.00 0.00 H new ATOM 0 HA HIS A 30 -5.846 -3.550 4.383 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.842 -3.910 4.234 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -3.540 -2.357 4.648 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.751 -4.222 6.567 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.165 -4.664 8.950 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.630 -4.877 8.862 1.00 0.00 H new ATOM 427 N TYR A 31 -5.737 -1.796 2.615 1.00 0.00 N ATOM 428 CA TYR A 31 -5.835 -0.867 1.494 1.00 0.00 C ATOM 429 C TYR A 31 -4.640 0.081 1.467 1.00 0.00 C ATOM 430 O TYR A 31 -3.829 0.100 2.393 1.00 0.00 O ATOM 431 CB TYR A 31 -7.135 -0.066 1.581 1.00 0.00 C ATOM 432 CG TYR A 31 -8.349 -0.912 1.894 1.00 0.00 C ATOM 433 CD1 TYR A 31 -8.585 -2.100 1.213 1.00 0.00 C ATOM 434 CD2 TYR A 31 -9.258 -0.522 2.869 1.00 0.00 C ATOM 435 CE1 TYR A 31 -9.693 -2.876 1.496 1.00 0.00 C ATOM 436 CE2 TYR A 31 -10.368 -1.293 3.158 1.00 0.00 C ATOM 437 CZ TYR A 31 -10.581 -2.468 2.468 1.00 0.00 C ATOM 438 OH TYR A 31 -11.686 -3.238 2.753 1.00 0.00 O ATOM 0 H TYR A 31 -6.317 -1.551 3.418 1.00 0.00 H new ATOM 0 HA TYR A 31 -5.836 -1.448 0.572 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.029 0.700 2.349 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -7.297 0.451 0.635 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -7.891 -2.422 0.450 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -9.095 0.398 3.410 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -9.862 -3.797 0.958 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.065 -0.977 3.920 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.209 -2.810 3.463 1.00 0.00 H new ATOM 448 N CYS A 32 -4.539 0.866 0.400 1.00 0.00 N ATOM 449 CA CYS A 32 -3.443 1.817 0.251 1.00 0.00 C ATOM 450 C CYS A 32 -3.857 3.203 0.737 1.00 0.00 C ATOM 451 O CYS A 32 -4.999 3.621 0.551 1.00 0.00 O ATOM 452 CB CYS A 32 -2.996 1.888 -1.210 1.00 0.00 C ATOM 453 SG CYS A 32 -1.208 2.165 -1.427 1.00 0.00 S ATOM 0 H CYS A 32 -5.203 0.863 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.609 1.471 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.272 0.959 -1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.540 2.691 -1.707 1.00 0.00 H new ATOM 458 N THR A 33 -2.919 3.910 1.359 1.00 0.00 N ATOM 459 CA THR A 33 -3.186 5.249 1.871 1.00 0.00 C ATOM 460 C THR A 33 -3.597 6.191 0.743 1.00 0.00 C ATOM 461 O THR A 33 -4.506 7.005 0.901 1.00 0.00 O ATOM 462 CB THR A 33 -1.951 5.800 2.586 1.00 0.00 C ATOM 463 OG1 THR A 33 -0.767 5.405 1.917 1.00 0.00 O ATOM 464 CG2 THR A 33 -1.840 5.343 4.025 1.00 0.00 C ATOM 0 H THR A 33 -1.968 3.578 1.520 1.00 0.00 H new ATOM 0 HA THR A 33 -4.009 5.181 2.582 1.00 0.00 H new ATOM 0 HB THR A 33 -2.069 6.884 2.574 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.177 4.937 2.544 1.00 0.00 H new ATOM 0 HG21 THR A 33 -0.943 5.769 4.474 1.00 0.00 H new ATOM 0 HG22 THR A 33 -2.717 5.675 4.581 1.00 0.00 H new ATOM 0 HG23 THR A 33 -1.780 4.255 4.058 1.00 0.00 H new ATOM 472 N GLY A 34 -2.920 6.074 -0.394 1.00 0.00 N ATOM 473 CA GLY A 34 -3.229 6.921 -1.531 1.00 0.00 C ATOM 474 C GLY A 34 -2.310 8.123 -1.626 1.00 0.00 C ATOM 475 O GLY A 34 -2.049 8.629 -2.718 1.00 0.00 O ATOM 0 H GLY A 34 -2.163 5.408 -0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.152 6.336 -2.447 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.262 7.262 -1.456 1.00 0.00 H new ATOM 479 N ARG A 35 -1.819 8.582 -0.480 1.00 0.00 N ATOM 480 CA ARG A 35 -0.924 9.733 -0.437 1.00 0.00 C ATOM 481 C ARG A 35 0.535 9.287 -0.436 1.00 0.00 C ATOM 482 O ARG A 35 1.403 9.968 -0.982 1.00 0.00 O ATOM 483 CB ARG A 35 -1.211 10.583 0.801 1.00 0.00 C ATOM 484 CG ARG A 35 -1.023 12.074 0.572 1.00 0.00 C ATOM 485 CD ARG A 35 -1.687 12.894 1.667 1.00 0.00 C ATOM 486 NE ARG A 35 -2.295 14.115 1.144 1.00 0.00 N ATOM 487 CZ ARG A 35 -1.598 15.139 0.656 1.00 0.00 C ATOM 488 NH1 ARG A 35 -0.272 15.093 0.622 1.00 0.00 N ATOM 489 NH2 ARG A 35 -2.229 16.213 0.200 1.00 0.00 N ATOM 0 H ARG A 35 -2.026 8.175 0.432 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.101 10.333 -1.329 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.235 10.400 1.128 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.556 10.263 1.611 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.041 12.306 0.537 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.442 12.350 -0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -2.450 12.291 2.159 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.948 13.153 2.425 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.312 14.187 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.219 14.270 0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.256 15.881 0.247 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.248 16.254 0.223 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.695 16.998 -0.174 1.00 0.00 H new ATOM 503 N SER A 36 0.797 8.140 0.181 1.00 0.00 N ATOM 504 CA SER A 36 2.151 7.603 0.254 1.00 0.00 C ATOM 505 C SER A 36 2.167 6.118 -0.091 1.00 0.00 C ATOM 506 O SER A 36 1.118 5.480 -0.180 1.00 0.00 O ATOM 507 CB SER A 36 2.735 7.821 1.651 1.00 0.00 C ATOM 508 OG SER A 36 4.150 7.748 1.631 1.00 0.00 O ATOM 0 H SER A 36 0.090 7.564 0.638 1.00 0.00 H new ATOM 0 HA SER A 36 2.764 8.133 -0.475 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.424 8.794 2.031 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.339 7.070 2.335 1.00 0.00 H new ATOM 0 HG SER A 36 4.498 7.892 2.536 1.00 0.00 H new ATOM 514 N CYS A 37 3.364 5.573 -0.284 1.00 0.00 N ATOM 515 CA CYS A 37 3.516 4.162 -0.619 1.00 0.00 C ATOM 516 C CYS A 37 3.214 3.280 0.589 1.00 0.00 C ATOM 517 O CYS A 37 2.723 2.160 0.445 1.00 0.00 O ATOM 518 CB CYS A 37 4.933 3.886 -1.125 1.00 0.00 C ATOM 519 SG CYS A 37 5.176 4.253 -2.893 1.00 0.00 S ATOM 0 H CYS A 37 4.242 6.087 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 37 2.803 3.923 -1.408 1.00 0.00 H new ATOM 0 HB2 CYS A 37 5.638 4.479 -0.542 1.00 0.00 H new ATOM 0 HB3 CYS A 37 5.174 2.838 -0.946 1.00 0.00 H new ATOM 524 N GLU A 38 3.510 3.794 1.778 1.00 0.00 N ATOM 525 CA GLU A 38 3.270 3.053 3.011 1.00 0.00 C ATOM 526 C GLU A 38 1.779 2.812 3.220 1.00 0.00 C ATOM 527 O GLU A 38 0.948 3.644 2.854 1.00 0.00 O ATOM 528 CB GLU A 38 3.848 3.812 4.207 1.00 0.00 C ATOM 529 CG GLU A 38 5.341 3.598 4.400 1.00 0.00 C ATOM 530 CD GLU A 38 5.725 3.456 5.859 1.00 0.00 C ATOM 531 OE1 GLU A 38 5.979 2.315 6.298 1.00 0.00 O ATOM 532 OE2 GLU A 38 5.773 4.487 6.564 1.00 0.00 O ATOM 0 H GLU A 38 3.916 4.720 1.914 1.00 0.00 H new ATOM 0 HA GLU A 38 3.767 2.087 2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.656 4.877 4.078 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.325 3.501 5.111 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.649 2.704 3.858 1.00 0.00 H new ATOM 0 HG3 GLU A 38 5.884 4.437 3.965 1.00 0.00 H new ATOM 539 N CYS A 39 1.446 1.669 3.810 1.00 0.00 N ATOM 540 CA CYS A 39 0.055 1.318 4.068 1.00 0.00 C ATOM 541 C CYS A 39 -0.275 1.453 5.552 1.00 0.00 C ATOM 542 O CYS A 39 0.589 1.266 6.408 1.00 0.00 O ATOM 543 CB CYS A 39 -0.229 -0.110 3.599 1.00 0.00 C ATOM 544 SG CYS A 39 -0.797 -0.227 1.872 1.00 0.00 S ATOM 0 H CYS A 39 2.121 0.970 4.119 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.576 2.009 3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.677 -0.705 3.713 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.984 -0.551 4.249 1.00 0.00 H new ATOM 549 N PRO A 40 -1.538 1.782 5.878 1.00 0.00 N ATOM 550 CA PRO A 40 -1.979 1.941 7.267 1.00 0.00 C ATOM 551 C PRO A 40 -2.038 0.612 8.012 1.00 0.00 C ATOM 552 O PRO A 40 -2.344 -0.426 7.426 1.00 0.00 O ATOM 553 CB PRO A 40 -3.380 2.540 7.129 1.00 0.00 C ATOM 554 CG PRO A 40 -3.855 2.087 5.792 1.00 0.00 C ATOM 555 CD PRO A 40 -2.632 2.022 4.918 1.00 0.00 C ATOM 0 HA PRO A 40 -1.292 2.560 7.844 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.040 2.191 7.923 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -3.354 3.628 7.192 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.339 1.113 5.859 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.590 2.780 5.384 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.705 1.220 4.184 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -2.484 2.949 4.364 1.00 0.00 H new ATOM 563 N SER A 41 -1.743 0.651 9.307 1.00 0.00 N ATOM 564 CA SER A 41 -1.763 -0.551 10.132 1.00 0.00 C ATOM 565 C SER A 41 -3.155 -0.794 10.707 1.00 0.00 C ATOM 566 O SER A 41 -3.559 -1.937 10.917 1.00 0.00 O ATOM 567 CB SER A 41 -0.744 -0.432 11.267 1.00 0.00 C ATOM 568 OG SER A 41 -0.578 -1.671 11.936 1.00 0.00 O ATOM 0 H SER A 41 -1.487 1.502 9.808 1.00 0.00 H new ATOM 0 HA SER A 41 -1.497 -1.399 9.501 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.214 -0.100 10.867 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.073 0.327 11.977 1.00 0.00 H new ATOM 0 HG SER A 41 0.079 -1.569 12.656 1.00 0.00 H new ATOM 574 N TYR A 42 -3.883 0.289 10.957 1.00 0.00 N ATOM 575 CA TYR A 42 -5.231 0.194 11.507 1.00 0.00 C ATOM 576 C TYR A 42 -6.265 0.700 10.504 1.00 0.00 C ATOM 577 O TYR A 42 -6.634 1.875 10.521 1.00 0.00 O ATOM 578 CB TYR A 42 -5.331 0.993 12.808 1.00 0.00 C ATOM 579 CG TYR A 42 -4.715 2.372 12.721 1.00 0.00 C ATOM 580 CD1 TYR A 42 -5.504 3.494 12.504 1.00 0.00 C ATOM 581 CD2 TYR A 42 -3.343 2.550 12.857 1.00 0.00 C ATOM 582 CE1 TYR A 42 -4.945 4.755 12.424 1.00 0.00 C ATOM 583 CE2 TYR A 42 -2.777 3.808 12.778 1.00 0.00 C ATOM 584 CZ TYR A 42 -3.581 4.907 12.562 1.00 0.00 C ATOM 585 OH TYR A 42 -3.020 6.161 12.483 1.00 0.00 O ATOM 0 H TYR A 42 -3.563 1.243 10.788 1.00 0.00 H new ATOM 0 HA TYR A 42 -5.438 -0.855 11.717 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -6.381 1.090 13.085 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.841 0.435 13.606 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -6.572 3.379 12.396 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.710 1.692 13.027 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -5.573 5.617 12.254 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.709 3.930 12.885 1.00 0.00 H new ATOM 0 HH TYR A 42 -2.050 6.093 12.602 1.00 0.00 H new ATOM 595 N PRO A 43 -6.748 -0.184 9.615 1.00 0.00 N ATOM 596 CA PRO A 43 -7.745 0.179 8.602 1.00 0.00 C ATOM 597 C PRO A 43 -8.962 0.869 9.209 1.00 0.00 C ATOM 598 O PRO A 43 -9.497 0.425 10.225 1.00 0.00 O ATOM 599 CB PRO A 43 -8.142 -1.168 7.993 1.00 0.00 C ATOM 600 CG PRO A 43 -6.964 -2.049 8.222 1.00 0.00 C ATOM 601 CD PRO A 43 -6.362 -1.605 9.527 1.00 0.00 C ATOM 0 HA PRO A 43 -7.348 0.888 7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.036 -1.570 8.470 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.364 -1.072 6.930 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.263 -3.096 8.266 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.244 -1.957 7.409 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.753 -2.180 10.366 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -5.279 -1.728 9.533 1.00 0.00 H new ATOM 609 N GLY A 44 -9.394 1.957 8.580 1.00 0.00 N ATOM 610 CA GLY A 44 -10.546 2.690 9.073 1.00 0.00 C ATOM 611 C GLY A 44 -11.818 1.866 9.036 1.00 0.00 C ATOM 612 O GLY A 44 -11.783 0.672 8.737 1.00 0.00 O ATOM 0 H GLY A 44 -8.967 2.344 7.738 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -10.356 3.013 10.096 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -10.683 3.591 8.474 1.00 0.00 H new ATOM 616 N ASN A 45 -12.943 2.504 9.341 1.00 0.00 N ATOM 617 CA ASN A 45 -14.232 1.823 9.341 1.00 0.00 C ATOM 618 C ASN A 45 -14.555 1.269 7.957 1.00 0.00 C ATOM 619 O ASN A 45 -14.103 1.801 6.944 1.00 0.00 O ATOM 620 CB ASN A 45 -15.338 2.779 9.792 1.00 0.00 C ATOM 621 CG ASN A 45 -16.393 2.087 10.632 1.00 0.00 C ATOM 622 OD1 ASN A 45 -16.466 0.859 10.671 1.00 0.00 O ATOM 623 ND2 ASN A 45 -17.219 2.875 11.311 1.00 0.00 N ATOM 0 H ASN A 45 -12.988 3.492 9.591 1.00 0.00 H new ATOM 0 HA ASN A 45 -14.174 0.990 10.041 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -14.898 3.594 10.366 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -15.809 3.224 8.916 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -17.950 2.467 11.894 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -17.123 3.889 11.250 1.00 0.00 H new ATOM 630 N GLY A 46 -15.341 0.198 7.923 1.00 0.00 N ATOM 631 CA GLY A 46 -15.711 -0.410 6.658 1.00 0.00 C ATOM 632 C GLY A 46 -16.886 -1.358 6.792 1.00 0.00 C ATOM 633 O GLY A 46 -17.224 -2.030 5.795 1.00 0.00 O ATOM 634 OXT GLY A 46 -17.469 -1.429 7.895 1.00 0.00 O ATOM 0 H GLY A 46 -15.728 -0.260 8.748 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.960 0.373 5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -14.855 -0.952 6.255 1.00 0.00 H new TER 638 GLY A 46