USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 GLU N :NH3+ 157:sc= -0.425 (180deg=-1.62!) USER MOD Single : A 3 ASN :FLIP amide:sc= -0.11 F(o=-0.85,f=-0.11) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 1:sc= 0.392 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 170:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.0534 X(o=-0.053,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.315 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.136 -8.512 -16.744 1.00 0.00 N ATOM 2 CA GLU A 1 -1.278 -9.652 -15.794 1.00 0.00 C ATOM 3 C GLU A 1 -0.268 -10.742 -16.153 1.00 0.00 C ATOM 4 O GLU A 1 0.595 -10.553 -16.986 1.00 0.00 O ATOM 5 CB GLU A 1 -2.696 -10.220 -15.887 1.00 0.00 C ATOM 6 CG GLU A 1 -3.114 -10.311 -17.355 1.00 0.00 C ATOM 7 CD GLU A 1 -2.425 -11.512 -18.007 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.990 -12.592 -17.958 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.345 -11.331 -18.545 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.023 -7.970 -16.770 1.00 0.00 H new ATOM 0 H2 GLU A 1 -0.361 -7.893 -16.431 1.00 0.00 H new ATOM 0 H3 GLU A 1 -0.925 -8.877 -17.695 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.092 -9.304 -14.778 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.735 -11.206 -15.425 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.391 -9.584 -15.339 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.197 -10.414 -17.430 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.844 -9.394 -17.879 1.00 0.00 H new ATOM 18 N ASP A 2 -0.369 -11.884 -15.530 1.00 0.00 N ATOM 19 CA ASP A 2 0.587 -12.986 -15.836 1.00 0.00 C ATOM 20 C ASP A 2 -0.186 -14.292 -16.032 1.00 0.00 C ATOM 21 O ASP A 2 -0.321 -14.784 -17.135 1.00 0.00 O ATOM 22 CB ASP A 2 1.572 -13.142 -14.677 1.00 0.00 C ATOM 23 CG ASP A 2 2.940 -13.557 -15.224 1.00 0.00 C ATOM 24 OD1 ASP A 2 2.987 -14.510 -15.985 1.00 0.00 O ATOM 25 OD2 ASP A 2 3.916 -12.916 -14.871 1.00 0.00 O ATOM 0 H ASP A 2 -1.071 -12.102 -14.823 1.00 0.00 H new ATOM 0 HA ASP A 2 1.135 -12.750 -16.748 1.00 0.00 H new ATOM 0 HB2 ASP A 2 1.657 -12.204 -14.129 1.00 0.00 H new ATOM 0 HB3 ASP A 2 1.207 -13.890 -13.974 1.00 0.00 H new ATOM 30 N ASN A 3 -0.695 -14.856 -14.971 1.00 0.00 N ATOM 31 CA ASN A 3 -1.459 -16.131 -15.095 1.00 0.00 C ATOM 32 C ASN A 3 -1.738 -16.696 -13.700 1.00 0.00 C ATOM 33 O ASN A 3 -0.844 -16.845 -12.891 1.00 0.00 O ATOM 34 CB ASN A 3 -0.639 -17.143 -15.900 1.00 0.00 C ATOM 35 CG ASN A 3 -1.270 -18.531 -15.773 1.00 0.00 C ATOM 36 OD1 ASN A 3 -2.570 -18.644 -15.764 1.00 0.00 O flip ATOM 37 ND2 ASN A 3 -0.573 -19.521 -15.678 1.00 0.00 N flip ATOM 0 H ASN A 3 -0.615 -14.489 -14.023 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.403 -15.940 -15.606 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -0.601 -16.844 -16.948 1.00 0.00 H new ATOM 0 HB3 ASN A 3 0.389 -17.165 -15.537 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.443 -19.432 -15.685 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -1.004 -20.442 -15.591 1.00 0.00 H new ATOM 44 N CYS A 4 -2.971 -17.011 -13.413 1.00 0.00 N ATOM 45 CA CYS A 4 -3.304 -17.565 -12.070 1.00 0.00 C ATOM 46 C CYS A 4 -3.615 -19.057 -12.199 1.00 0.00 C ATOM 47 O CYS A 4 -4.033 -19.526 -13.239 1.00 0.00 O ATOM 48 CB CYS A 4 -4.526 -16.836 -11.505 1.00 0.00 C ATOM 49 SG CYS A 4 -5.915 -17.004 -12.653 1.00 0.00 S ATOM 0 H CYS A 4 -3.762 -16.909 -14.049 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.457 -17.426 -11.399 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.792 -17.250 -10.533 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.294 -15.782 -11.350 1.00 0.00 H new ATOM 54 N ILE A 5 -3.411 -19.807 -11.151 1.00 0.00 N ATOM 55 CA ILE A 5 -3.696 -21.269 -11.215 1.00 0.00 C ATOM 56 C ILE A 5 -5.192 -21.508 -11.007 1.00 0.00 C ATOM 57 O ILE A 5 -5.685 -21.491 -9.897 1.00 0.00 O ATOM 58 CB ILE A 5 -2.908 -21.991 -10.122 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.456 -21.508 -10.134 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.945 -23.499 -10.381 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.914 -21.492 -8.704 1.00 0.00 C ATOM 0 H ILE A 5 -3.060 -19.472 -10.254 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.399 -21.653 -12.191 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.354 -21.776 -9.151 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.848 -22.164 -10.758 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.397 -20.510 -10.568 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.384 -24.016 -9.603 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.979 -23.844 -10.373 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.499 -23.712 -11.352 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.120 -21.148 -8.711 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.516 -20.819 -8.094 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.959 -22.498 -8.286 1.00 0.00 H new ATOM 73 N ALA A 6 -5.919 -21.730 -12.068 1.00 0.00 N ATOM 74 CA ALA A 6 -7.383 -21.970 -11.930 1.00 0.00 C ATOM 75 C ALA A 6 -7.659 -23.474 -11.979 1.00 0.00 C ATOM 76 O ALA A 6 -8.534 -23.932 -12.687 1.00 0.00 O ATOM 77 CB ALA A 6 -8.125 -21.278 -13.076 1.00 0.00 C ATOM 0 H ALA A 6 -5.563 -21.755 -13.023 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.729 -21.567 -10.978 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.196 -21.454 -12.975 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.928 -20.206 -13.042 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.780 -21.680 -14.028 1.00 0.00 H new ATOM 83 N GLU A 7 -6.919 -24.248 -11.232 1.00 0.00 N ATOM 84 CA GLU A 7 -7.140 -25.721 -11.237 1.00 0.00 C ATOM 85 C GLU A 7 -7.255 -26.224 -9.796 1.00 0.00 C ATOM 86 O GLU A 7 -7.110 -25.472 -8.853 1.00 0.00 O ATOM 87 CB GLU A 7 -5.962 -26.412 -11.926 1.00 0.00 C ATOM 88 CG GLU A 7 -6.459 -27.146 -13.173 1.00 0.00 C ATOM 89 CD GLU A 7 -6.657 -26.144 -14.311 1.00 0.00 C ATOM 90 OE1 GLU A 7 -6.217 -25.015 -14.163 1.00 0.00 O ATOM 91 OE2 GLU A 7 -7.246 -26.521 -15.310 1.00 0.00 O ATOM 0 H GLU A 7 -6.171 -23.923 -10.619 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.060 -25.948 -11.776 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.206 -25.677 -12.201 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.488 -27.116 -11.241 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.740 -27.910 -13.468 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.397 -27.657 -12.957 1.00 0.00 H new ATOM 98 N ASP A 8 -7.515 -27.491 -9.618 1.00 0.00 N ATOM 99 CA ASP A 8 -7.638 -28.039 -8.239 1.00 0.00 C ATOM 100 C ASP A 8 -6.267 -28.518 -7.755 1.00 0.00 C ATOM 101 O ASP A 8 -5.577 -29.246 -8.439 1.00 0.00 O ATOM 102 CB ASP A 8 -8.616 -29.217 -8.244 1.00 0.00 C ATOM 103 CG ASP A 8 -9.719 -28.961 -9.272 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.661 -28.262 -8.940 1.00 0.00 O ATOM 105 OD2 ASP A 8 -9.603 -29.471 -10.375 1.00 0.00 O ATOM 0 H ASP A 8 -7.647 -28.169 -10.368 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.008 -27.261 -7.571 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.088 -30.140 -8.484 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.051 -29.346 -7.253 1.00 0.00 H new ATOM 110 N TYR A 9 -5.868 -28.114 -6.581 1.00 0.00 N ATOM 111 CA TYR A 9 -4.542 -28.546 -6.057 1.00 0.00 C ATOM 112 C TYR A 9 -3.443 -28.109 -7.026 1.00 0.00 C ATOM 113 O TYR A 9 -2.345 -28.630 -7.011 1.00 0.00 O ATOM 114 CB TYR A 9 -4.525 -30.068 -5.914 1.00 0.00 C ATOM 115 CG TYR A 9 -5.694 -30.506 -5.028 1.00 0.00 C ATOM 116 CD1 TYR A 9 -6.969 -30.599 -5.546 1.00 0.00 C ATOM 117 CD2 TYR A 9 -5.488 -30.812 -3.698 1.00 0.00 C ATOM 118 CE1 TYR A 9 -8.023 -30.991 -4.748 1.00 0.00 C ATOM 119 CE2 TYR A 9 -6.544 -31.205 -2.898 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.819 -31.297 -3.417 1.00 0.00 C ATOM 121 OH TYR A 9 -8.874 -31.688 -2.618 1.00 0.00 O ATOM 0 H TYR A 9 -6.402 -27.504 -5.962 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.367 -28.088 -5.084 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.601 -30.538 -6.895 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.581 -30.393 -5.477 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.143 -30.363 -6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.495 -30.744 -3.280 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.016 -31.059 -5.167 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.370 -31.442 -1.859 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.549 -31.865 -1.711 1.00 0.00 H new ATOM 131 N GLY A 10 -3.728 -27.155 -7.870 1.00 0.00 N ATOM 132 CA GLY A 10 -2.699 -26.686 -8.839 1.00 0.00 C ATOM 133 C GLY A 10 -1.460 -26.215 -8.076 1.00 0.00 C ATOM 134 O GLY A 10 -1.554 -25.485 -7.109 1.00 0.00 O ATOM 0 H GLY A 10 -4.629 -26.681 -7.930 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.434 -27.492 -9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.098 -25.872 -9.445 1.00 0.00 H new ATOM 138 N LYS A 11 -0.297 -26.626 -8.502 1.00 0.00 N ATOM 139 CA LYS A 11 0.948 -26.202 -7.800 1.00 0.00 C ATOM 140 C LYS A 11 0.902 -24.694 -7.545 1.00 0.00 C ATOM 141 O LYS A 11 0.393 -23.934 -8.345 1.00 0.00 O ATOM 142 CB LYS A 11 2.163 -26.534 -8.669 1.00 0.00 C ATOM 143 CG LYS A 11 1.824 -26.276 -10.139 1.00 0.00 C ATOM 144 CD LYS A 11 1.507 -27.603 -10.831 1.00 0.00 C ATOM 145 CE LYS A 11 2.438 -27.786 -12.030 1.00 0.00 C ATOM 146 NZ LYS A 11 1.672 -28.373 -13.167 1.00 0.00 N ATOM 0 H LYS A 11 -0.155 -27.237 -9.306 1.00 0.00 H new ATOM 0 HA LYS A 11 1.026 -26.730 -6.849 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.016 -25.925 -8.369 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.450 -27.576 -8.528 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.971 -25.602 -10.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.661 -25.786 -10.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.631 -28.429 -10.131 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.467 -27.616 -11.159 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.866 -26.827 -12.322 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.270 -28.438 -11.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.304 -28.498 -13.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.284 -29.296 -12.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.893 -27.735 -13.427 1.00 0.00 H new ATOM 160 N CYS A 12 1.432 -24.255 -6.436 1.00 0.00 N ATOM 161 CA CYS A 12 1.420 -22.796 -6.130 1.00 0.00 C ATOM 162 C CYS A 12 2.660 -22.434 -5.315 1.00 0.00 C ATOM 163 O CYS A 12 3.581 -23.215 -5.181 1.00 0.00 O ATOM 164 CB CYS A 12 0.168 -22.452 -5.323 1.00 0.00 C ATOM 165 SG CYS A 12 0.238 -23.280 -3.715 1.00 0.00 S ATOM 0 H CYS A 12 1.873 -24.843 -5.729 1.00 0.00 H new ATOM 0 HA CYS A 12 1.419 -22.233 -7.063 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.096 -21.373 -5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.724 -22.764 -5.866 1.00 0.00 H new ATOM 170 N THR A 13 2.687 -21.252 -4.770 1.00 0.00 N ATOM 171 CA THR A 13 3.865 -20.829 -3.960 1.00 0.00 C ATOM 172 C THR A 13 3.435 -19.758 -2.956 1.00 0.00 C ATOM 173 O THR A 13 2.684 -18.858 -3.277 1.00 0.00 O ATOM 174 CB THR A 13 4.942 -20.259 -4.887 1.00 0.00 C ATOM 175 OG1 THR A 13 5.415 -21.286 -5.747 1.00 0.00 O ATOM 176 CG2 THR A 13 6.102 -19.717 -4.050 1.00 0.00 C ATOM 0 H THR A 13 1.944 -20.558 -4.850 1.00 0.00 H new ATOM 0 HA THR A 13 4.266 -21.689 -3.423 1.00 0.00 H new ATOM 0 HB THR A 13 4.519 -19.451 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.937 -22.120 -5.555 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.869 -19.311 -4.710 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.738 -18.930 -3.390 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.527 -20.523 -3.453 1.00 0.00 H new ATOM 184 N TRP A 14 3.905 -19.848 -1.741 1.00 0.00 N ATOM 185 CA TRP A 14 3.522 -18.834 -0.718 1.00 0.00 C ATOM 186 C TRP A 14 4.039 -17.459 -1.145 1.00 0.00 C ATOM 187 O TRP A 14 5.155 -17.083 -0.843 1.00 0.00 O ATOM 188 CB TRP A 14 4.137 -19.215 0.631 1.00 0.00 C ATOM 189 CG TRP A 14 3.300 -20.319 1.280 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.558 -21.218 0.611 1.00 0.00 C ATOM 191 CD2 TRP A 14 3.201 -20.531 2.590 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.020 -21.963 1.579 1.00 0.00 N ATOM 193 CE2 TRP A 14 2.367 -21.605 2.842 1.00 0.00 C ATOM 194 CE3 TRP A 14 3.788 -19.855 3.641 1.00 0.00 C ATOM 195 CZ2 TRP A 14 2.123 -22.000 4.141 1.00 0.00 C ATOM 196 CZ3 TRP A 14 3.543 -20.251 4.940 1.00 0.00 C ATOM 197 CH2 TRP A 14 2.711 -21.323 5.190 1.00 0.00 C ATOM 0 H TRP A 14 4.537 -20.579 -1.413 1.00 0.00 H new ATOM 0 HA TRP A 14 2.436 -18.801 -0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.163 -19.556 0.492 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.177 -18.343 1.284 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.428 -21.315 -0.457 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.394 -22.744 1.384 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.439 -19.016 3.446 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 1.472 -22.839 4.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.003 -19.722 5.761 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.520 -21.632 6.207 1.00 0.00 H new ATOM 208 N GLY A 15 3.237 -16.705 -1.845 1.00 0.00 N ATOM 209 CA GLY A 15 3.682 -15.355 -2.292 1.00 0.00 C ATOM 210 C GLY A 15 4.071 -15.410 -3.771 1.00 0.00 C ATOM 211 O GLY A 15 5.076 -14.862 -4.179 1.00 0.00 O ATOM 0 H GLY A 15 2.292 -16.966 -2.127 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.883 -14.629 -2.142 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.531 -15.024 -1.694 1.00 0.00 H new ATOM 215 N GLY A 16 3.281 -16.065 -4.577 1.00 0.00 N ATOM 216 CA GLY A 16 3.604 -16.155 -6.029 1.00 0.00 C ATOM 217 C GLY A 16 2.304 -16.195 -6.837 1.00 0.00 C ATOM 218 O GLY A 16 1.531 -15.258 -6.832 1.00 0.00 O ATOM 0 H GLY A 16 2.425 -16.542 -4.293 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.208 -15.300 -6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.196 -17.049 -6.227 1.00 0.00 H new ATOM 222 N THR A 17 2.057 -17.274 -7.530 1.00 0.00 N ATOM 223 CA THR A 17 0.807 -17.371 -8.335 1.00 0.00 C ATOM 224 C THR A 17 -0.339 -17.845 -7.441 1.00 0.00 C ATOM 225 O THR A 17 -0.508 -19.026 -7.206 1.00 0.00 O ATOM 226 CB THR A 17 1.011 -18.368 -9.478 1.00 0.00 C ATOM 227 OG1 THR A 17 2.240 -18.090 -10.134 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.143 -18.244 -10.475 1.00 0.00 C ATOM 0 H THR A 17 2.666 -18.091 -7.573 1.00 0.00 H new ATOM 0 HA THR A 17 0.564 -16.392 -8.748 1.00 0.00 H new ATOM 0 HB THR A 17 1.035 -19.382 -9.078 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.372 -18.729 -10.865 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.002 -18.954 -11.289 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.085 -18.458 -9.970 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.169 -17.231 -10.877 1.00 0.00 H new ATOM 236 N LYS A 18 -1.129 -16.935 -6.940 1.00 0.00 N ATOM 237 CA LYS A 18 -2.264 -17.334 -6.062 1.00 0.00 C ATOM 238 C LYS A 18 -3.335 -18.032 -6.904 1.00 0.00 C ATOM 239 O LYS A 18 -3.304 -18.004 -8.118 1.00 0.00 O ATOM 240 CB LYS A 18 -2.852 -16.082 -5.393 1.00 0.00 C ATOM 241 CG LYS A 18 -4.293 -16.342 -4.940 1.00 0.00 C ATOM 242 CD LYS A 18 -4.863 -15.074 -4.299 1.00 0.00 C ATOM 243 CE LYS A 18 -4.180 -14.833 -2.951 1.00 0.00 C ATOM 244 NZ LYS A 18 -5.212 -14.582 -1.907 1.00 0.00 N ATOM 0 H LYS A 18 -1.037 -15.932 -7.101 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.913 -18.020 -5.291 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.241 -15.799 -4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.829 -15.245 -6.091 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.905 -16.639 -5.792 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.318 -17.166 -4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.706 -14.219 -4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.939 -15.176 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.575 -15.698 -2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.504 -13.981 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.747 -14.418 -0.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.771 -13.744 -2.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.840 -15.408 -1.834 1.00 0.00 H new ATOM 258 N CYS A 19 -4.280 -18.659 -6.263 1.00 0.00 N ATOM 259 CA CYS A 19 -5.355 -19.363 -7.015 1.00 0.00 C ATOM 260 C CYS A 19 -6.191 -18.336 -7.780 1.00 0.00 C ATOM 261 O CYS A 19 -6.496 -17.273 -7.275 1.00 0.00 O ATOM 262 CB CYS A 19 -6.255 -20.117 -6.033 1.00 0.00 C ATOM 263 SG CYS A 19 -6.294 -21.871 -6.475 1.00 0.00 S ATOM 0 H CYS A 19 -4.355 -18.715 -5.247 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.908 -20.069 -7.715 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.883 -19.996 -5.016 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -7.263 -19.703 -6.055 1.00 0.00 H new ATOM 268 N CYS A 20 -6.564 -18.641 -8.993 1.00 0.00 N ATOM 269 CA CYS A 20 -7.381 -17.677 -9.782 1.00 0.00 C ATOM 270 C CYS A 20 -8.481 -17.105 -8.890 1.00 0.00 C ATOM 271 O CYS A 20 -8.535 -15.918 -8.634 1.00 0.00 O ATOM 272 CB CYS A 20 -8.012 -18.400 -10.975 1.00 0.00 C ATOM 273 SG CYS A 20 -6.728 -18.794 -12.189 1.00 0.00 S ATOM 0 H CYS A 20 -6.339 -19.514 -9.470 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.747 -16.868 -10.145 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.505 -19.313 -10.641 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.778 -17.773 -11.431 1.00 0.00 H new ATOM 278 N ARG A 21 -9.358 -17.942 -8.418 1.00 0.00 N ATOM 279 CA ARG A 21 -10.456 -17.460 -7.543 1.00 0.00 C ATOM 280 C ARG A 21 -9.864 -16.713 -6.348 1.00 0.00 C ATOM 281 O ARG A 21 -9.923 -15.503 -6.265 1.00 0.00 O ATOM 282 CB ARG A 21 -11.274 -18.654 -7.046 1.00 0.00 C ATOM 283 CG ARG A 21 -12.765 -18.359 -7.222 1.00 0.00 C ATOM 284 CD ARG A 21 -13.116 -17.053 -6.506 1.00 0.00 C ATOM 285 NE ARG A 21 -14.587 -16.991 -6.280 1.00 0.00 N ATOM 286 CZ ARG A 21 -15.069 -16.259 -5.311 1.00 0.00 C ATOM 287 NH1 ARG A 21 -15.197 -14.970 -5.468 1.00 0.00 N ATOM 288 NH2 ARG A 21 -15.421 -16.818 -4.185 1.00 0.00 N ATOM 0 H ARG A 21 -9.361 -18.945 -8.602 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.102 -16.788 -8.107 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -11.002 -19.551 -7.601 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.052 -18.849 -5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.008 -18.282 -8.282 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -13.359 -19.179 -6.817 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.588 -16.994 -5.554 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -12.793 -16.200 -7.103 1.00 0.00 H new ATOM 0 HE ARG A 21 -15.218 -17.520 -6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -14.921 -14.533 -6.347 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -15.573 -14.399 -4.711 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -15.320 -17.825 -4.062 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -15.797 -16.247 -3.428 1.00 0.00 H new ATOM 302 N GLY A 22 -9.293 -17.430 -5.420 1.00 0.00 N ATOM 303 CA GLY A 22 -8.694 -16.769 -4.227 1.00 0.00 C ATOM 304 C GLY A 22 -8.726 -17.732 -3.038 1.00 0.00 C ATOM 305 O GLY A 22 -9.610 -17.676 -2.205 1.00 0.00 O ATOM 0 H GLY A 22 -9.215 -18.447 -5.437 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.667 -16.472 -4.440 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.245 -15.860 -3.987 1.00 0.00 H new ATOM 309 N ARG A 23 -7.770 -18.616 -2.949 1.00 0.00 N ATOM 310 CA ARG A 23 -7.749 -19.581 -1.813 1.00 0.00 C ATOM 311 C ARG A 23 -6.313 -19.736 -1.298 1.00 0.00 C ATOM 312 O ARG A 23 -5.367 -19.512 -2.027 1.00 0.00 O ATOM 313 CB ARG A 23 -8.269 -20.939 -2.287 1.00 0.00 C ATOM 314 CG ARG A 23 -9.786 -20.866 -2.474 1.00 0.00 C ATOM 315 CD ARG A 23 -10.468 -20.839 -1.105 1.00 0.00 C ATOM 316 NE ARG A 23 -11.569 -21.844 -1.077 1.00 0.00 N ATOM 317 CZ ARG A 23 -12.689 -21.604 -1.702 1.00 0.00 C ATOM 318 NH1 ARG A 23 -12.821 -21.942 -2.957 1.00 0.00 N ATOM 319 NH2 ARG A 23 -13.676 -21.025 -1.075 1.00 0.00 N ATOM 0 H ARG A 23 -7.002 -18.712 -3.614 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.385 -19.208 -1.010 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.789 -21.217 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.018 -21.711 -1.559 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.051 -19.974 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.134 -21.724 -3.049 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.742 -21.057 -0.321 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.865 -19.844 -0.904 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.447 -22.720 -0.569 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.049 -22.393 -3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -13.696 -21.755 -3.446 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.572 -20.760 -0.096 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -14.551 -20.838 -1.564 1.00 0.00 H new ATOM 333 N PRO A 24 -6.197 -20.118 -0.050 1.00 0.00 N ATOM 334 CA PRO A 24 -4.885 -20.313 0.594 1.00 0.00 C ATOM 335 C PRO A 24 -4.109 -21.427 -0.114 1.00 0.00 C ATOM 336 O PRO A 24 -4.538 -21.954 -1.121 1.00 0.00 O ATOM 337 CB PRO A 24 -5.212 -20.718 2.037 1.00 0.00 C ATOM 338 CG PRO A 24 -6.755 -20.775 2.174 1.00 0.00 C ATOM 339 CD PRO A 24 -7.360 -20.383 0.816 1.00 0.00 C ATOM 0 HA PRO A 24 -4.264 -19.418 0.551 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.771 -21.687 2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.792 -19.999 2.740 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.077 -21.776 2.461 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.095 -20.095 2.955 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.980 -21.184 0.413 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.996 -19.502 0.905 1.00 0.00 H new ATOM 347 N CYS A 25 -2.967 -21.789 0.406 1.00 0.00 N ATOM 348 CA CYS A 25 -2.164 -22.869 -0.235 1.00 0.00 C ATOM 349 C CYS A 25 -1.355 -23.604 0.836 1.00 0.00 C ATOM 350 O CYS A 25 -1.032 -23.053 1.870 1.00 0.00 O ATOM 351 CB CYS A 25 -1.214 -22.255 -1.265 1.00 0.00 C ATOM 352 SG CYS A 25 -1.578 -22.938 -2.902 1.00 0.00 S ATOM 0 H CYS A 25 -2.556 -21.383 1.247 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.830 -23.573 -0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.326 -21.171 -1.278 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.180 -22.465 -0.993 1.00 0.00 H new ATOM 357 N ARG A 26 -1.024 -24.843 0.598 1.00 0.00 N ATOM 358 CA ARG A 26 -0.235 -25.611 1.603 1.00 0.00 C ATOM 359 C ARG A 26 1.005 -26.207 0.934 1.00 0.00 C ATOM 360 O ARG A 26 1.098 -26.275 -0.275 1.00 0.00 O ATOM 361 CB ARG A 26 -1.097 -26.738 2.178 1.00 0.00 C ATOM 362 CG ARG A 26 -2.063 -27.241 1.103 1.00 0.00 C ATOM 363 CD ARG A 26 -2.914 -28.380 1.672 1.00 0.00 C ATOM 364 NE ARG A 26 -3.166 -28.138 3.121 1.00 0.00 N ATOM 365 CZ ARG A 26 -2.820 -29.036 4.001 1.00 0.00 C ATOM 366 NH1 ARG A 26 -3.113 -30.292 3.801 1.00 0.00 N ATOM 367 NH2 ARG A 26 -2.181 -28.680 5.081 1.00 0.00 N ATOM 0 H ARG A 26 -1.266 -25.357 -0.249 1.00 0.00 H new ATOM 0 HA ARG A 26 0.073 -24.943 2.408 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.463 -27.555 2.523 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.654 -26.379 3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.705 -26.427 0.766 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.506 -27.589 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.860 -28.445 1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.403 -29.333 1.535 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.609 -27.271 3.424 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.612 -30.571 2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.842 -30.995 4.489 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.952 -27.699 5.238 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.911 -29.383 5.769 1.00 0.00 H new ATOM 381 N CYS A 27 1.960 -26.641 1.711 1.00 0.00 N ATOM 382 CA CYS A 27 3.192 -27.233 1.117 1.00 0.00 C ATOM 383 C CYS A 27 3.575 -28.497 1.889 1.00 0.00 C ATOM 384 O CYS A 27 2.842 -28.965 2.738 1.00 0.00 O ATOM 385 CB CYS A 27 4.335 -26.218 1.199 1.00 0.00 C ATOM 386 SG CYS A 27 3.768 -24.620 0.566 1.00 0.00 S ATOM 0 H CYS A 27 1.940 -26.611 2.730 1.00 0.00 H new ATOM 0 HA CYS A 27 3.006 -27.488 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.670 -26.114 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.189 -26.568 0.620 1.00 0.00 H new ATOM 391 N SER A 28 4.720 -29.054 1.603 1.00 0.00 N ATOM 392 CA SER A 28 5.150 -30.288 2.320 1.00 0.00 C ATOM 393 C SER A 28 5.840 -29.908 3.632 1.00 0.00 C ATOM 394 O SER A 28 6.354 -30.751 4.340 1.00 0.00 O ATOM 395 CB SER A 28 6.125 -31.073 1.441 1.00 0.00 C ATOM 396 OG SER A 28 5.536 -32.309 1.066 1.00 0.00 O ATOM 0 H SER A 28 5.377 -28.708 0.903 1.00 0.00 H new ATOM 0 HA SER A 28 4.276 -30.903 2.537 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.377 -30.494 0.553 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.055 -31.250 1.980 1.00 0.00 H new ATOM 0 HG SER A 28 6.160 -32.811 0.501 1.00 0.00 H new ATOM 402 N MET A 29 5.856 -28.645 3.964 1.00 0.00 N ATOM 403 CA MET A 29 6.513 -28.218 5.231 1.00 0.00 C ATOM 404 C MET A 29 8.032 -28.259 5.055 1.00 0.00 C ATOM 405 O MET A 29 8.778 -28.265 6.014 1.00 0.00 O ATOM 406 CB MET A 29 6.105 -29.164 6.362 1.00 0.00 C ATOM 407 CG MET A 29 5.525 -28.352 7.522 1.00 0.00 C ATOM 408 SD MET A 29 4.760 -29.474 8.719 1.00 0.00 S ATOM 409 CE MET A 29 4.575 -28.278 10.065 1.00 0.00 C ATOM 0 H MET A 29 5.443 -27.892 3.413 1.00 0.00 H new ATOM 0 HA MET A 29 6.202 -27.203 5.478 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.368 -29.882 6.002 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.968 -29.737 6.701 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.312 -27.771 8.003 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.787 -27.642 7.150 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.113 -28.765 10.924 1.00 0.00 H new ATOM 0 HE2 MET A 29 5.555 -27.895 10.349 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.945 -27.453 9.734 1.00 0.00 H new ATOM 419 N ILE A 30 8.498 -28.288 3.836 1.00 0.00 N ATOM 420 CA ILE A 30 9.969 -28.329 3.600 1.00 0.00 C ATOM 421 C ILE A 30 10.314 -27.462 2.386 1.00 0.00 C ATOM 422 O ILE A 30 11.304 -27.681 1.717 1.00 0.00 O ATOM 423 CB ILE A 30 10.417 -29.772 3.339 1.00 0.00 C ATOM 424 CG1 ILE A 30 9.245 -30.593 2.794 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.909 -30.394 4.649 1.00 0.00 C ATOM 426 CD1 ILE A 30 9.782 -31.765 1.970 1.00 0.00 C ATOM 0 H ILE A 30 7.923 -28.285 2.993 1.00 0.00 H new ATOM 0 HA ILE A 30 10.484 -27.948 4.482 1.00 0.00 H new ATOM 0 HB ILE A 30 11.223 -29.771 2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.633 -30.963 3.616 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.603 -29.965 2.177 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.228 -31.420 4.467 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.749 -29.815 5.034 1.00 0.00 H new ATOM 0 HG23 ILE A 30 10.100 -30.390 5.380 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.948 -32.349 1.582 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.376 -31.384 1.139 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.406 -32.398 2.601 1.00 0.00 H new ATOM 438 N GLY A 31 9.504 -26.480 2.099 1.00 0.00 N ATOM 439 CA GLY A 31 9.784 -25.599 0.930 1.00 0.00 C ATOM 440 C GLY A 31 10.216 -26.453 -0.264 1.00 0.00 C ATOM 441 O GLY A 31 11.389 -26.664 -0.496 1.00 0.00 O ATOM 0 H GLY A 31 8.660 -26.250 2.624 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.895 -25.022 0.675 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.567 -24.883 1.180 1.00 0.00 H new ATOM 445 N THR A 32 9.275 -26.945 -1.023 1.00 0.00 N ATOM 446 CA THR A 32 9.633 -27.784 -2.201 1.00 0.00 C ATOM 447 C THR A 32 8.474 -27.782 -3.198 1.00 0.00 C ATOM 448 O THR A 32 8.671 -27.702 -4.395 1.00 0.00 O ATOM 449 CB THR A 32 9.909 -29.219 -1.744 1.00 0.00 C ATOM 450 OG1 THR A 32 9.001 -29.566 -0.708 1.00 0.00 O ATOM 451 CG2 THR A 32 11.344 -29.324 -1.226 1.00 0.00 C ATOM 0 H THR A 32 8.275 -26.802 -0.878 1.00 0.00 H new ATOM 0 HA THR A 32 10.525 -27.378 -2.678 1.00 0.00 H new ATOM 0 HB THR A 32 9.779 -29.901 -2.584 1.00 0.00 H new ATOM 0 HG1 THR A 32 9.065 -30.527 -0.525 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.540 -30.346 -0.901 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.039 -29.057 -2.022 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.478 -28.644 -0.385 1.00 0.00 H new ATOM 459 N ASN A 33 7.263 -27.869 -2.716 1.00 0.00 N ATOM 460 CA ASN A 33 6.093 -27.871 -3.639 1.00 0.00 C ATOM 461 C ASN A 33 4.816 -27.579 -2.849 1.00 0.00 C ATOM 462 O ASN A 33 4.628 -28.063 -1.750 1.00 0.00 O ATOM 463 CB ASN A 33 5.974 -29.243 -4.307 1.00 0.00 C ATOM 464 CG ASN A 33 6.006 -29.072 -5.827 1.00 0.00 C ATOM 465 OD1 ASN A 33 6.830 -29.661 -6.499 1.00 0.00 O ATOM 466 ND2 ASN A 33 5.138 -28.285 -6.402 1.00 0.00 N ATOM 0 H ASN A 33 7.034 -27.939 -1.724 1.00 0.00 H new ATOM 0 HA ASN A 33 6.232 -27.104 -4.401 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.791 -29.889 -3.985 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.046 -29.728 -4.004 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.151 -28.164 -7.415 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.446 -27.791 -5.839 1.00 0.00 H new ATOM 473 N CYS A 34 3.937 -26.788 -3.400 1.00 0.00 N ATOM 474 CA CYS A 34 2.671 -26.461 -2.684 1.00 0.00 C ATOM 475 C CYS A 34 1.487 -26.686 -3.626 1.00 0.00 C ATOM 476 O CYS A 34 1.655 -26.868 -4.816 1.00 0.00 O ATOM 477 CB CYS A 34 2.701 -24.999 -2.240 1.00 0.00 C ATOM 478 SG CYS A 34 4.264 -24.658 -1.392 1.00 0.00 S ATOM 0 H CYS A 34 4.041 -26.353 -4.317 1.00 0.00 H new ATOM 0 HA CYS A 34 2.568 -27.102 -1.809 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.593 -24.343 -3.104 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.862 -24.792 -1.576 1.00 0.00 H new ATOM 483 N GLU A 35 0.289 -26.671 -3.107 1.00 0.00 N ATOM 484 CA GLU A 35 -0.902 -26.885 -3.979 1.00 0.00 C ATOM 485 C GLU A 35 -2.049 -25.985 -3.516 1.00 0.00 C ATOM 486 O GLU A 35 -2.109 -25.577 -2.373 1.00 0.00 O ATOM 487 CB GLU A 35 -1.338 -28.348 -3.897 1.00 0.00 C ATOM 488 CG GLU A 35 -0.107 -29.240 -3.725 1.00 0.00 C ATOM 489 CD GLU A 35 0.703 -29.247 -5.022 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.244 -28.659 -5.987 1.00 0.00 O ATOM 491 OE2 GLU A 35 1.769 -29.840 -5.029 1.00 0.00 O ATOM 0 H GLU A 35 0.084 -26.520 -2.119 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.643 -26.639 -5.009 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -2.021 -28.488 -3.059 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.880 -28.628 -4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.507 -28.875 -2.902 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.413 -30.254 -3.469 1.00 0.00 H new ATOM 498 N CYS A 36 -2.961 -25.674 -4.396 1.00 0.00 N ATOM 499 CA CYS A 36 -4.106 -24.802 -4.012 1.00 0.00 C ATOM 500 C CYS A 36 -5.229 -25.665 -3.432 1.00 0.00 C ATOM 501 O CYS A 36 -5.447 -26.782 -3.857 1.00 0.00 O ATOM 502 CB CYS A 36 -4.617 -24.063 -5.250 1.00 0.00 C ATOM 503 SG CYS A 36 -5.838 -22.824 -4.754 1.00 0.00 S ATOM 0 H CYS A 36 -2.962 -25.987 -5.367 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.781 -24.078 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.787 -23.583 -5.768 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.064 -24.770 -5.949 1.00 0.00 H new ATOM 508 N THR A 37 -5.947 -25.159 -2.467 1.00 0.00 N ATOM 509 CA THR A 37 -7.052 -25.959 -1.868 1.00 0.00 C ATOM 510 C THR A 37 -8.403 -25.373 -2.297 1.00 0.00 C ATOM 511 O THR A 37 -8.664 -24.208 -2.074 1.00 0.00 O ATOM 512 CB THR A 37 -6.952 -25.910 -0.343 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.839 -25.110 0.032 1.00 0.00 O ATOM 514 CG2 THR A 37 -6.774 -27.327 0.206 1.00 0.00 C ATOM 0 H THR A 37 -5.817 -24.229 -2.069 1.00 0.00 H new ATOM 0 HA THR A 37 -6.972 -26.991 -2.210 1.00 0.00 H new ATOM 0 HB THR A 37 -7.865 -25.478 0.067 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.775 -25.076 1.009 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.703 -27.290 1.293 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.629 -27.939 -0.081 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.863 -27.764 -0.202 1.00 0.00 H new ATOM 522 N PRO A 38 -9.227 -26.194 -2.904 1.00 0.00 N ATOM 523 CA PRO A 38 -10.557 -25.761 -3.367 1.00 0.00 C ATOM 524 C PRO A 38 -11.418 -25.340 -2.174 1.00 0.00 C ATOM 525 O PRO A 38 -10.939 -25.203 -1.066 1.00 0.00 O ATOM 526 CB PRO A 38 -11.157 -26.996 -4.050 1.00 0.00 C ATOM 527 CG PRO A 38 -10.125 -28.146 -3.938 1.00 0.00 C ATOM 528 CD PRO A 38 -8.900 -27.604 -3.185 1.00 0.00 C ATOM 0 HA PRO A 38 -10.504 -24.905 -4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.096 -27.278 -3.574 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.381 -26.784 -5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.555 -28.995 -3.407 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.839 -28.501 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.723 -28.160 -2.265 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.996 -27.688 -3.788 1.00 0.00 H new ATOM 536 N ARG A 39 -12.688 -25.133 -2.392 1.00 0.00 N ATOM 537 CA ARG A 39 -13.579 -24.721 -1.271 1.00 0.00 C ATOM 538 C ARG A 39 -13.436 -25.715 -0.116 1.00 0.00 C ATOM 539 O ARG A 39 -13.615 -26.906 -0.283 1.00 0.00 O ATOM 540 CB ARG A 39 -15.031 -24.706 -1.756 1.00 0.00 C ATOM 541 CG ARG A 39 -15.971 -24.590 -0.552 1.00 0.00 C ATOM 542 CD ARG A 39 -16.583 -25.959 -0.251 1.00 0.00 C ATOM 543 NE ARG A 39 -17.660 -26.250 -1.238 1.00 0.00 N ATOM 544 CZ ARG A 39 -18.529 -27.194 -0.997 1.00 0.00 C ATOM 545 NH1 ARG A 39 -19.570 -26.947 -0.249 1.00 0.00 N ATOM 546 NH2 ARG A 39 -18.357 -28.384 -1.503 1.00 0.00 N ATOM 0 H ARG A 39 -13.147 -25.231 -3.298 1.00 0.00 H new ATOM 0 HA ARG A 39 -13.299 -23.725 -0.929 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -15.190 -23.869 -2.436 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -15.249 -25.617 -2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -15.423 -24.225 0.317 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -16.758 -23.865 -0.760 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -15.815 -26.731 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -16.989 -25.973 0.761 1.00 0.00 H new ATOM 0 HE ARG A 39 -17.719 -25.712 -2.102 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -19.704 -26.017 0.147 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -20.249 -27.684 -0.061 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -17.543 -28.577 -2.087 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -19.036 -29.121 -1.315 1.00 0.00 H new ATOM 560 N LEU A 40 -13.114 -25.237 1.055 1.00 0.00 N ATOM 561 CA LEU A 40 -12.959 -26.156 2.217 1.00 0.00 C ATOM 562 C LEU A 40 -12.637 -25.343 3.472 1.00 0.00 C ATOM 563 O LEU A 40 -11.489 -25.147 3.819 1.00 0.00 O ATOM 564 CB LEU A 40 -11.822 -27.142 1.942 1.00 0.00 C ATOM 565 CG LEU A 40 -11.965 -28.356 2.864 1.00 0.00 C ATOM 566 CD1 LEU A 40 -12.361 -29.581 2.037 1.00 0.00 C ATOM 567 CD2 LEU A 40 -10.632 -28.623 3.566 1.00 0.00 C ATOM 0 H LEU A 40 -12.952 -24.250 1.257 1.00 0.00 H new ATOM 0 HA LEU A 40 -13.887 -26.707 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.845 -27.459 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -10.859 -26.658 2.107 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.735 -28.157 3.610 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -12.463 -30.445 2.693 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.311 -29.391 1.537 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.592 -29.780 1.291 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -10.733 -29.487 4.223 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -9.862 -28.822 2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.350 -27.751 4.155 1.00 0.00 H new ATOM 579 N ILE A 41 -13.641 -24.866 4.157 1.00 0.00 N ATOM 580 CA ILE A 41 -13.390 -24.065 5.388 1.00 0.00 C ATOM 581 C ILE A 41 -14.381 -24.483 6.477 1.00 0.00 C ATOM 582 O ILE A 41 -14.900 -23.659 7.204 1.00 0.00 O ATOM 583 CB ILE A 41 -13.572 -22.579 5.075 1.00 0.00 C ATOM 584 CG1 ILE A 41 -13.155 -21.747 6.290 1.00 0.00 C ATOM 585 CG2 ILE A 41 -15.042 -22.305 4.748 1.00 0.00 C ATOM 586 CD1 ILE A 41 -11.746 -21.195 6.071 1.00 0.00 C ATOM 0 H ILE A 41 -14.624 -24.997 3.917 1.00 0.00 H new ATOM 0 HA ILE A 41 -12.372 -24.240 5.736 1.00 0.00 H new ATOM 0 HB ILE A 41 -12.952 -22.308 4.220 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -13.858 -20.928 6.442 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -13.181 -22.361 7.190 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -15.174 -21.246 4.525 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -15.339 -22.898 3.883 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -15.661 -22.575 5.603 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -11.449 -20.602 6.936 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -11.048 -22.022 5.940 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -11.736 -20.567 5.180 1.00 0.00 H new ATOM 598 N MET A 42 -14.647 -25.754 6.594 1.00 0.00 N ATOM 599 CA MET A 42 -15.604 -26.221 7.635 1.00 0.00 C ATOM 600 C MET A 42 -14.829 -26.661 8.880 1.00 0.00 C ATOM 601 O MET A 42 -13.677 -27.042 8.804 1.00 0.00 O ATOM 602 CB MET A 42 -16.412 -27.403 7.094 1.00 0.00 C ATOM 603 CG MET A 42 -17.881 -27.238 7.485 1.00 0.00 C ATOM 604 SD MET A 42 -18.698 -28.853 7.459 1.00 0.00 S ATOM 605 CE MET A 42 -19.545 -28.705 9.052 1.00 0.00 C ATOM 0 H MET A 42 -14.243 -26.489 6.014 1.00 0.00 H new ATOM 0 HA MET A 42 -16.281 -25.408 7.896 1.00 0.00 H new ATOM 0 HB2 MET A 42 -16.317 -27.456 6.009 1.00 0.00 H new ATOM 0 HB3 MET A 42 -16.021 -28.338 7.494 1.00 0.00 H new ATOM 0 HG2 MET A 42 -17.956 -26.796 8.479 1.00 0.00 H new ATOM 0 HG3 MET A 42 -18.378 -26.556 6.795 1.00 0.00 H new ATOM 0 HE1 MET A 42 -20.122 -29.610 9.243 1.00 0.00 H new ATOM 0 HE2 MET A 42 -18.809 -28.570 9.844 1.00 0.00 H new ATOM 0 HE3 MET A 42 -20.215 -27.846 9.029 1.00 0.00 H new ATOM 615 N GLU A 43 -15.452 -26.611 10.026 1.00 0.00 N ATOM 616 CA GLU A 43 -14.751 -27.026 11.273 1.00 0.00 C ATOM 617 C GLU A 43 -15.760 -27.634 12.248 1.00 0.00 C ATOM 618 O GLU A 43 -16.368 -26.941 13.041 1.00 0.00 O ATOM 619 CB GLU A 43 -14.092 -25.805 11.918 1.00 0.00 C ATOM 620 CG GLU A 43 -12.766 -26.220 12.558 1.00 0.00 C ATOM 621 CD GLU A 43 -12.592 -25.486 13.890 1.00 0.00 C ATOM 622 OE1 GLU A 43 -13.074 -25.991 14.890 1.00 0.00 O ATOM 623 OE2 GLU A 43 -11.980 -24.430 13.886 1.00 0.00 O ATOM 0 H GLU A 43 -16.415 -26.301 10.152 1.00 0.00 H new ATOM 0 HA GLU A 43 -13.988 -27.766 11.031 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -13.920 -25.033 11.168 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -14.753 -25.377 12.671 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -12.749 -27.298 12.719 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -11.938 -25.985 11.890 1.00 0.00 H new ATOM 630 N GLY A 44 -15.944 -28.925 12.199 1.00 0.00 N ATOM 631 CA GLY A 44 -16.915 -29.575 13.124 1.00 0.00 C ATOM 632 C GLY A 44 -16.279 -30.827 13.732 1.00 0.00 C ATOM 633 O GLY A 44 -15.273 -31.316 13.258 1.00 0.00 O ATOM 0 H GLY A 44 -15.464 -29.558 11.559 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -17.203 -28.880 13.913 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -17.825 -29.841 12.586 1.00 0.00 H new ATOM 637 N LEU A 45 -16.858 -31.349 14.778 1.00 0.00 N ATOM 638 CA LEU A 45 -16.286 -32.570 15.414 1.00 0.00 C ATOM 639 C LEU A 45 -14.799 -32.347 15.696 1.00 0.00 C ATOM 640 O LEU A 45 -13.987 -33.236 15.534 1.00 0.00 O ATOM 641 CB LEU A 45 -16.452 -33.763 14.472 1.00 0.00 C ATOM 642 CG LEU A 45 -17.927 -34.165 14.412 1.00 0.00 C ATOM 643 CD1 LEU A 45 -18.408 -34.126 12.960 1.00 0.00 C ATOM 644 CD2 LEU A 45 -18.092 -35.583 14.966 1.00 0.00 C ATOM 0 H LEU A 45 -17.702 -30.984 15.220 1.00 0.00 H new ATOM 0 HA LEU A 45 -16.809 -32.771 16.349 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -16.094 -33.506 13.475 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -15.849 -34.602 14.821 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.518 -33.470 15.009 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.459 -34.412 12.917 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -18.290 -33.117 12.565 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -17.818 -34.821 12.362 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -19.143 -35.870 14.924 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -17.501 -36.278 14.369 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.749 -35.612 16.000 1.00 0.00 H new ATOM 656 N SER A 46 -14.435 -31.166 16.117 1.00 0.00 N ATOM 657 CA SER A 46 -13.000 -30.889 16.410 1.00 0.00 C ATOM 658 C SER A 46 -12.802 -30.765 17.921 1.00 0.00 C ATOM 659 O SER A 46 -13.057 -29.731 18.508 1.00 0.00 O ATOM 660 CB SER A 46 -12.585 -29.582 15.733 1.00 0.00 C ATOM 661 OG SER A 46 -11.493 -29.010 16.437 1.00 0.00 O ATOM 0 H SER A 46 -15.069 -30.382 16.271 1.00 0.00 H new ATOM 0 HA SER A 46 -12.388 -31.706 16.030 1.00 0.00 H new ATOM 0 HB2 SER A 46 -12.305 -29.770 14.697 1.00 0.00 H new ATOM 0 HB3 SER A 46 -13.424 -28.887 15.715 1.00 0.00 H new ATOM 0 HG SER A 46 -11.226 -28.173 16.003 1.00 0.00 H new ATOM 667 N PHE A 47 -12.349 -31.811 18.558 1.00 0.00 N ATOM 668 CA PHE A 47 -12.135 -31.751 20.031 1.00 0.00 C ATOM 669 C PHE A 47 -13.451 -31.396 20.724 1.00 0.00 C ATOM 670 O PHE A 47 -13.487 -30.590 21.633 1.00 0.00 O ATOM 671 CB PHE A 47 -11.084 -30.686 20.349 1.00 0.00 C ATOM 672 CG PHE A 47 -9.767 -31.049 19.661 1.00 0.00 C ATOM 673 CD1 PHE A 47 -9.612 -30.859 18.300 1.00 0.00 C ATOM 674 CD2 PHE A 47 -8.716 -31.575 20.389 1.00 0.00 C ATOM 675 CE1 PHE A 47 -8.426 -31.191 17.678 1.00 0.00 C ATOM 676 CE2 PHE A 47 -7.530 -31.906 19.767 1.00 0.00 C ATOM 677 CZ PHE A 47 -7.386 -31.715 18.412 1.00 0.00 C ATOM 0 H PHE A 47 -12.118 -32.704 18.122 1.00 0.00 H new ATOM 0 HA PHE A 47 -11.789 -32.721 20.389 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -11.427 -29.709 20.010 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -10.936 -30.616 21.427 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -10.425 -30.448 17.720 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -8.824 -31.728 21.453 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -8.314 -31.040 16.615 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.714 -32.315 20.344 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.458 -31.976 17.925 1.00 0.00 H new ATOM 687 N ALA A 48 -14.533 -31.990 20.302 1.00 0.00 N ATOM 688 CA ALA A 48 -15.846 -31.686 20.937 1.00 0.00 C ATOM 689 C ALA A 48 -16.402 -32.954 21.590 1.00 0.00 C ATOM 690 O ALA A 48 -17.437 -33.421 21.144 1.00 0.00 O ATOM 691 CB ALA A 48 -16.825 -31.190 19.871 1.00 0.00 C ATOM 692 OXT ALA A 48 -15.782 -33.436 22.523 1.00 0.00 O ATOM 0 H ALA A 48 -14.565 -32.673 19.545 1.00 0.00 H new ATOM 0 HA ALA A 48 -15.713 -30.915 21.696 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -17.786 -30.967 20.335 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -16.429 -30.288 19.405 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -16.958 -31.961 19.112 1.00 0.00 H new TER 698 ALA A 48