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 Set 1.1: A 28 SER OG : rot 173:sc= 0 USER MOD Set 1.2: A 32 THR OG1 : rot 180:sc= -4.08! USER MOD Single : A 1 GLU N :NH3+ 171:sc= -0.0958 (180deg=-0.177) USER MOD Single : A 3 ASN : amide:sc= -0.0364 K(o=-0.036,f=-0.58) 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 -8:sc= 1.19 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0659 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -109:sc=-0.000564 (180deg=-0.00343) USER MOD Single : A 33 ASN : amide:sc= -0.179 K(o=-0.18,f=-0.92) USER MOD Single : A 37 THR OG1 : rot 130:sc= -0.0121 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot -37:sc= 0.0714 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.348 -22.871 -15.667 1.00 0.00 N ATOM 2 CA GLU A 1 -5.083 -23.298 -16.327 1.00 0.00 C ATOM 3 C GLU A 1 -4.836 -22.435 -17.567 1.00 0.00 C ATOM 4 O GLU A 1 -4.042 -22.773 -18.422 1.00 0.00 O ATOM 5 CB GLU A 1 -5.193 -24.766 -16.741 1.00 0.00 C ATOM 6 CG GLU A 1 -3.792 -25.356 -16.911 1.00 0.00 C ATOM 7 CD GLU A 1 -3.840 -26.501 -17.924 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.874 -26.670 -18.549 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.843 -27.190 -18.058 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.595 -23.549 -14.919 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.220 -21.927 -15.250 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.113 -22.838 -16.371 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.253 -23.178 -15.631 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.746 -25.327 -15.987 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.750 -24.851 -17.674 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.100 -24.585 -17.250 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.420 -25.719 -15.953 1.00 0.00 H new ATOM 18 N ASP A 2 -5.511 -21.324 -17.672 1.00 0.00 N ATOM 19 CA ASP A 2 -5.314 -20.443 -18.858 1.00 0.00 C ATOM 20 C ASP A 2 -4.579 -19.170 -18.433 1.00 0.00 C ATOM 21 O ASP A 2 -4.138 -18.393 -19.256 1.00 0.00 O ATOM 22 CB ASP A 2 -6.675 -20.072 -19.451 1.00 0.00 C ATOM 23 CG ASP A 2 -6.892 -20.848 -20.752 1.00 0.00 C ATOM 24 OD1 ASP A 2 -6.023 -20.788 -21.607 1.00 0.00 O ATOM 25 OD2 ASP A 2 -7.923 -21.489 -20.871 1.00 0.00 O ATOM 0 H ASP A 2 -6.190 -20.988 -16.989 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.723 -20.971 -19.607 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.469 -20.303 -18.740 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -6.720 -19.000 -19.642 1.00 0.00 H new ATOM 30 N ASN A 3 -4.442 -18.950 -17.153 1.00 0.00 N ATOM 31 CA ASN A 3 -3.734 -17.726 -16.682 1.00 0.00 C ATOM 32 C ASN A 3 -3.533 -17.799 -15.168 1.00 0.00 C ATOM 33 O ASN A 3 -2.450 -17.572 -14.664 1.00 0.00 O ATOM 34 CB ASN A 3 -4.568 -16.491 -17.026 1.00 0.00 C ATOM 35 CG ASN A 3 -3.730 -15.231 -16.803 1.00 0.00 C ATOM 36 OD1 ASN A 3 -3.518 -14.819 -15.680 1.00 0.00 O ATOM 37 ND2 ASN A 3 -3.239 -14.596 -17.832 1.00 0.00 N ATOM 0 H ASN A 3 -4.789 -19.563 -16.415 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.763 -17.659 -17.173 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -4.900 -16.541 -18.063 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -5.464 -16.459 -16.405 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -2.678 -13.755 -17.693 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.416 -14.940 -18.776 1.00 0.00 H new ATOM 44 N CYS A 4 -4.566 -18.115 -14.434 1.00 0.00 N ATOM 45 CA CYS A 4 -4.427 -18.201 -12.954 1.00 0.00 C ATOM 46 C CYS A 4 -4.127 -19.645 -12.547 1.00 0.00 C ATOM 47 O CYS A 4 -3.602 -20.422 -13.319 1.00 0.00 O ATOM 48 CB CYS A 4 -5.728 -17.736 -12.290 1.00 0.00 C ATOM 49 SG CYS A 4 -7.019 -18.984 -12.530 1.00 0.00 S ATOM 0 H CYS A 4 -5.498 -18.317 -14.796 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.607 -17.560 -12.630 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.564 -17.569 -11.225 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.045 -16.785 -12.717 1.00 0.00 H new ATOM 54 N ILE A 5 -4.457 -20.009 -11.338 1.00 0.00 N ATOM 55 CA ILE A 5 -4.191 -21.402 -10.878 1.00 0.00 C ATOM 56 C ILE A 5 -5.512 -22.070 -10.489 1.00 0.00 C ATOM 57 O ILE A 5 -5.877 -22.115 -9.332 1.00 0.00 O ATOM 58 CB ILE A 5 -3.261 -21.365 -9.664 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.986 -20.598 -10.017 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.900 -22.795 -9.257 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.982 -20.724 -8.869 1.00 0.00 C ATOM 0 H ILE A 5 -4.900 -19.402 -10.648 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.720 -21.969 -11.681 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.765 -20.866 -8.836 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.554 -20.992 -10.937 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.218 -19.549 -10.198 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.237 -22.771 -8.392 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.808 -23.341 -9.003 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.397 -23.293 -10.086 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.073 -20.178 -9.119 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.416 -20.309 -7.959 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.742 -21.775 -8.710 1.00 0.00 H new ATOM 73 N ALA A 6 -6.231 -22.592 -11.445 1.00 0.00 N ATOM 74 CA ALA A 6 -7.527 -23.257 -11.124 1.00 0.00 C ATOM 75 C ALA A 6 -7.445 -24.744 -11.478 1.00 0.00 C ATOM 76 O ALA A 6 -8.076 -25.207 -12.408 1.00 0.00 O ATOM 77 CB ALA A 6 -8.650 -22.602 -11.930 1.00 0.00 C ATOM 0 H ALA A 6 -5.978 -22.587 -12.433 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.733 -23.150 -10.059 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.597 -23.088 -11.696 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.712 -21.544 -11.675 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.442 -22.707 -12.995 1.00 0.00 H new ATOM 83 N GLU A 7 -6.671 -25.496 -10.744 1.00 0.00 N ATOM 84 CA GLU A 7 -6.547 -26.952 -11.036 1.00 0.00 C ATOM 85 C GLU A 7 -6.395 -27.720 -9.721 1.00 0.00 C ATOM 86 O GLU A 7 -6.412 -27.144 -8.651 1.00 0.00 O ATOM 87 CB GLU A 7 -5.317 -27.193 -11.913 1.00 0.00 C ATOM 88 CG GLU A 7 -5.753 -27.802 -13.248 1.00 0.00 C ATOM 89 CD GLU A 7 -4.624 -28.675 -13.801 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.677 -28.917 -13.072 1.00 0.00 O ATOM 91 OE2 GLU A 7 -4.728 -29.088 -14.945 1.00 0.00 O ATOM 0 H GLU A 7 -6.118 -25.164 -9.954 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.438 -27.297 -11.560 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.790 -26.254 -12.084 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.621 -27.862 -11.406 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -6.655 -28.398 -13.111 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -5.998 -27.012 -13.958 1.00 0.00 H new ATOM 98 N ASP A 8 -6.247 -29.015 -9.789 1.00 0.00 N ATOM 99 CA ASP A 8 -6.094 -29.811 -8.537 1.00 0.00 C ATOM 100 C ASP A 8 -4.838 -29.348 -7.797 1.00 0.00 C ATOM 101 O ASP A 8 -3.760 -29.872 -7.994 1.00 0.00 O ATOM 102 CB ASP A 8 -5.964 -31.295 -8.884 1.00 0.00 C ATOM 103 CG ASP A 8 -6.888 -31.630 -10.057 1.00 0.00 C ATOM 104 OD1 ASP A 8 -8.002 -31.133 -10.067 1.00 0.00 O ATOM 105 OD2 ASP A 8 -6.466 -32.377 -10.924 1.00 0.00 O ATOM 0 H ASP A 8 -6.225 -29.555 -10.654 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.969 -29.665 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -4.931 -31.529 -9.143 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.222 -31.905 -8.019 1.00 0.00 H new ATOM 110 N TYR A 9 -4.970 -28.371 -6.943 1.00 0.00 N ATOM 111 CA TYR A 9 -3.786 -27.872 -6.189 1.00 0.00 C ATOM 112 C TYR A 9 -2.762 -27.304 -7.169 1.00 0.00 C ATOM 113 O TYR A 9 -1.584 -27.586 -7.085 1.00 0.00 O ATOM 114 CB TYR A 9 -3.147 -29.016 -5.398 1.00 0.00 C ATOM 115 CG TYR A 9 -4.201 -30.061 -5.051 1.00 0.00 C ATOM 116 CD1 TYR A 9 -5.444 -29.675 -4.598 1.00 0.00 C ATOM 117 CD2 TYR A 9 -3.920 -31.404 -5.174 1.00 0.00 C ATOM 118 CE1 TYR A 9 -6.394 -30.618 -4.272 1.00 0.00 C ATOM 119 CE2 TYR A 9 -4.869 -32.350 -4.849 1.00 0.00 C ATOM 120 CZ TYR A 9 -6.114 -31.965 -4.394 1.00 0.00 C ATOM 121 OH TYR A 9 -7.064 -32.911 -4.068 1.00 0.00 O ATOM 0 H TYR A 9 -5.848 -27.896 -6.734 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.108 -27.093 -5.497 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -2.349 -29.473 -5.983 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.692 -28.629 -4.486 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.675 -28.625 -4.498 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.949 -31.718 -5.528 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -7.364 -30.302 -3.919 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -4.637 -33.400 -4.951 1.00 0.00 H new ATOM 0 HH TYR A 9 -6.697 -33.808 -4.215 1.00 0.00 H new ATOM 131 N GLY A 10 -3.202 -26.505 -8.102 1.00 0.00 N ATOM 132 CA GLY A 10 -2.248 -25.920 -9.084 1.00 0.00 C ATOM 133 C GLY A 10 -1.010 -25.417 -8.342 1.00 0.00 C ATOM 134 O GLY A 10 -1.093 -24.954 -7.220 1.00 0.00 O ATOM 0 H GLY A 10 -4.177 -26.233 -8.226 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.964 -26.668 -9.824 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.721 -25.100 -9.625 1.00 0.00 H new ATOM 138 N LYS A 11 0.137 -25.505 -8.955 1.00 0.00 N ATOM 139 CA LYS A 11 1.379 -25.032 -8.281 1.00 0.00 C ATOM 140 C LYS A 11 1.298 -23.521 -8.046 1.00 0.00 C ATOM 141 O LYS A 11 1.441 -22.732 -8.958 1.00 0.00 O ATOM 142 CB LYS A 11 2.588 -25.346 -9.165 1.00 0.00 C ATOM 143 CG LYS A 11 3.446 -26.419 -8.491 1.00 0.00 C ATOM 144 CD LYS A 11 3.427 -27.694 -9.334 1.00 0.00 C ATOM 145 CE LYS A 11 3.666 -28.906 -8.430 1.00 0.00 C ATOM 146 NZ LYS A 11 3.746 -30.140 -9.262 1.00 0.00 N ATOM 0 H LYS A 11 0.269 -25.884 -9.893 1.00 0.00 H new ATOM 0 HA LYS A 11 1.484 -25.540 -7.322 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.256 -25.692 -10.144 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.177 -24.444 -9.328 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.469 -26.062 -8.376 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.067 -26.627 -7.490 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.469 -27.791 -9.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.196 -27.645 -10.105 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.589 -28.775 -7.865 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.858 -28.996 -7.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.908 -30.963 -8.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.854 -30.267 -9.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.531 -30.053 -9.938 1.00 0.00 H new ATOM 160 N CYS A 12 1.068 -23.113 -6.827 1.00 0.00 N ATOM 161 CA CYS A 12 0.978 -21.654 -6.532 1.00 0.00 C ATOM 162 C CYS A 12 2.132 -21.260 -5.611 1.00 0.00 C ATOM 163 O CYS A 12 2.902 -22.094 -5.179 1.00 0.00 O ATOM 164 CB CYS A 12 -0.356 -21.340 -5.845 1.00 0.00 C ATOM 165 SG CYS A 12 -0.770 -22.655 -4.671 1.00 0.00 S ATOM 0 H CYS A 12 0.939 -23.727 -6.023 1.00 0.00 H new ATOM 0 HA CYS A 12 1.038 -21.091 -7.463 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.291 -20.384 -5.325 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.145 -21.245 -6.591 1.00 0.00 H new ATOM 170 N THR A 13 2.266 -19.999 -5.303 1.00 0.00 N ATOM 171 CA THR A 13 3.379 -19.579 -4.408 1.00 0.00 C ATOM 172 C THR A 13 3.076 -18.214 -3.785 1.00 0.00 C ATOM 173 O THR A 13 3.657 -17.213 -4.153 1.00 0.00 O ATOM 174 CB THR A 13 4.678 -19.489 -5.207 1.00 0.00 C ATOM 175 OG1 THR A 13 5.090 -20.794 -5.589 1.00 0.00 O ATOM 176 CG2 THR A 13 5.755 -18.842 -4.340 1.00 0.00 C ATOM 0 H THR A 13 1.658 -19.248 -5.629 1.00 0.00 H new ATOM 0 HA THR A 13 3.484 -20.319 -3.614 1.00 0.00 H new ATOM 0 HB THR A 13 4.520 -18.887 -6.102 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.523 -21.459 -5.146 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.685 -18.775 -4.905 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.435 -17.842 -4.048 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.915 -19.447 -3.447 1.00 0.00 H new ATOM 184 N TRP A 14 2.176 -18.170 -2.843 1.00 0.00 N ATOM 185 CA TRP A 14 1.834 -16.873 -2.192 1.00 0.00 C ATOM 186 C TRP A 14 1.772 -15.754 -3.231 1.00 0.00 C ATOM 187 O TRP A 14 1.372 -15.967 -4.356 1.00 0.00 O ATOM 188 CB TRP A 14 2.901 -16.563 -1.141 1.00 0.00 C ATOM 189 CG TRP A 14 3.058 -17.777 -0.223 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.091 -18.274 0.566 1.00 0.00 C ATOM 191 CD2 TRP A 14 4.162 -18.512 -0.109 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.667 -19.327 1.145 1.00 0.00 N ATOM 193 CE2 TRP A 14 3.957 -19.550 0.782 1.00 0.00 C ATOM 194 CE3 TRP A 14 5.384 -18.370 -0.732 1.00 0.00 C ATOM 195 CZ2 TRP A 14 4.976 -20.441 1.048 1.00 0.00 C ATOM 196 CZ3 TRP A 14 6.403 -19.262 -0.466 1.00 0.00 C ATOM 197 CH2 TRP A 14 6.198 -20.297 0.424 1.00 0.00 C ATOM 0 H TRP A 14 1.661 -18.978 -2.494 1.00 0.00 H new ATOM 0 HA TRP A 14 0.855 -16.945 -1.718 1.00 0.00 H new ATOM 0 HB2 TRP A 14 3.850 -16.330 -1.624 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.615 -15.686 -0.561 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.084 -17.907 0.700 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.175 -19.922 1.812 1.00 0.00 H new ATOM 0 HE3 TRP A 14 5.544 -17.560 -1.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.817 -21.251 1.744 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 7.360 -19.150 -0.954 1.00 0.00 H new ATOM 0 HH2 TRP A 14 6.995 -20.995 0.632 1.00 0.00 H new ATOM 208 N GLY A 15 2.130 -14.564 -2.824 1.00 0.00 N ATOM 209 CA GLY A 15 2.119 -13.369 -3.734 1.00 0.00 C ATOM 210 C GLY A 15 2.209 -13.784 -5.206 1.00 0.00 C ATOM 211 O GLY A 15 1.535 -13.231 -6.051 1.00 0.00 O ATOM 0 H GLY A 15 2.439 -14.361 -1.873 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.207 -12.795 -3.572 1.00 0.00 H new ATOM 0 HA3 GLY A 15 2.955 -12.715 -3.487 1.00 0.00 H new ATOM 215 N GLY A 16 3.047 -14.734 -5.528 1.00 0.00 N ATOM 216 CA GLY A 16 3.163 -15.168 -6.949 1.00 0.00 C ATOM 217 C GLY A 16 1.775 -15.551 -7.472 1.00 0.00 C ATOM 218 O GLY A 16 0.770 -15.246 -6.861 1.00 0.00 O ATOM 0 H GLY A 16 3.653 -15.225 -4.871 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.584 -14.365 -7.554 1.00 0.00 H new ATOM 0 HA3 GLY A 16 3.842 -16.017 -7.028 1.00 0.00 H new ATOM 222 N THR A 17 1.706 -16.222 -8.590 1.00 0.00 N ATOM 223 CA THR A 17 0.375 -16.616 -9.136 1.00 0.00 C ATOM 224 C THR A 17 -0.503 -17.143 -8.000 1.00 0.00 C ATOM 225 O THR A 17 -0.380 -18.276 -7.579 1.00 0.00 O ATOM 226 CB THR A 17 0.556 -17.709 -10.192 1.00 0.00 C ATOM 227 OG1 THR A 17 1.825 -17.559 -10.815 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.548 -17.588 -11.245 1.00 0.00 C ATOM 0 H THR A 17 2.509 -16.513 -9.147 1.00 0.00 H new ATOM 0 HA THR A 17 -0.101 -15.749 -9.593 1.00 0.00 H new ATOM 0 HB THR A 17 0.498 -18.688 -9.717 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.943 -18.259 -11.490 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.420 -18.366 -11.998 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.521 -17.702 -10.767 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.491 -16.609 -11.722 1.00 0.00 H new ATOM 236 N LYS A 18 -1.388 -16.324 -7.498 1.00 0.00 N ATOM 237 CA LYS A 18 -2.275 -16.772 -6.388 1.00 0.00 C ATOM 238 C LYS A 18 -3.293 -17.782 -6.910 1.00 0.00 C ATOM 239 O LYS A 18 -3.154 -18.330 -7.986 1.00 0.00 O ATOM 240 CB LYS A 18 -3.019 -15.568 -5.808 1.00 0.00 C ATOM 241 CG LYS A 18 -3.058 -15.681 -4.282 1.00 0.00 C ATOM 242 CD LYS A 18 -3.183 -14.284 -3.669 1.00 0.00 C ATOM 243 CE LYS A 18 -2.968 -14.371 -2.156 1.00 0.00 C ATOM 244 NZ LYS A 18 -4.064 -13.643 -1.457 1.00 0.00 N ATOM 0 H LYS A 18 -1.534 -15.364 -7.809 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.665 -17.238 -5.614 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.523 -14.643 -6.103 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.033 -15.526 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.900 -16.301 -3.974 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.153 -16.169 -3.920 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.448 -13.613 -4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.167 -13.867 -3.884 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.950 -15.414 -1.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.003 -13.940 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.919 -13.701 -0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.061 -12.645 -1.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.978 -14.073 -1.703 1.00 0.00 H new ATOM 258 N CYS A 19 -4.316 -18.025 -6.145 1.00 0.00 N ATOM 259 CA CYS A 19 -5.361 -18.997 -6.571 1.00 0.00 C ATOM 260 C CYS A 19 -6.522 -18.241 -7.220 1.00 0.00 C ATOM 261 O CYS A 19 -6.976 -17.235 -6.713 1.00 0.00 O ATOM 262 CB CYS A 19 -5.874 -19.757 -5.345 1.00 0.00 C ATOM 263 SG CYS A 19 -5.907 -21.532 -5.700 1.00 0.00 S ATOM 0 H CYS A 19 -4.476 -17.590 -5.236 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.937 -19.700 -7.288 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.231 -19.559 -4.487 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.873 -19.410 -5.081 1.00 0.00 H new ATOM 268 N CYS A 20 -7.004 -18.712 -8.339 1.00 0.00 N ATOM 269 CA CYS A 20 -8.135 -18.012 -9.010 1.00 0.00 C ATOM 270 C CYS A 20 -9.182 -17.632 -7.963 1.00 0.00 C ATOM 271 O CYS A 20 -9.259 -16.500 -7.529 1.00 0.00 O ATOM 272 CB CYS A 20 -8.766 -18.937 -10.054 1.00 0.00 C ATOM 273 SG CYS A 20 -8.662 -18.164 -11.689 1.00 0.00 S ATOM 0 H CYS A 20 -6.665 -19.548 -8.815 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.767 -17.113 -9.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.252 -19.898 -10.061 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.807 -19.134 -9.799 1.00 0.00 H new ATOM 278 N ARG A 21 -9.989 -18.570 -7.554 1.00 0.00 N ATOM 279 CA ARG A 21 -11.029 -18.266 -6.535 1.00 0.00 C ATOM 280 C ARG A 21 -10.411 -17.420 -5.419 1.00 0.00 C ATOM 281 O ARG A 21 -11.087 -16.662 -4.753 1.00 0.00 O ATOM 282 CB ARG A 21 -11.566 -19.572 -5.947 1.00 0.00 C ATOM 283 CG ARG A 21 -12.613 -20.166 -6.892 1.00 0.00 C ATOM 284 CD ARG A 21 -12.004 -21.347 -7.650 1.00 0.00 C ATOM 285 NE ARG A 21 -12.973 -22.478 -7.669 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.740 -23.549 -6.960 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.318 -23.437 -5.730 1.00 0.00 N ATOM 288 NH2 ARG A 21 -12.929 -24.731 -7.481 1.00 0.00 N ATOM 0 H ARG A 21 -9.973 -19.536 -7.882 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.847 -17.716 -7.001 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.750 -20.280 -5.800 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -12.008 -19.388 -4.968 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.485 -20.494 -6.326 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.956 -19.407 -7.595 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -11.756 -21.050 -8.669 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.075 -21.658 -7.173 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.819 -22.416 -8.236 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.171 -22.513 -5.324 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.136 -24.273 -5.175 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.259 -24.818 -8.442 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.747 -25.568 -6.927 1.00 0.00 H new ATOM 302 N GLY A 22 -9.129 -17.548 -5.211 1.00 0.00 N ATOM 303 CA GLY A 22 -8.463 -16.755 -4.140 1.00 0.00 C ATOM 304 C GLY A 22 -8.154 -17.665 -2.949 1.00 0.00 C ATOM 305 O GLY A 22 -8.993 -17.900 -2.103 1.00 0.00 O ATOM 0 H GLY A 22 -8.514 -18.168 -5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.543 -16.311 -4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.108 -15.934 -3.826 1.00 0.00 H new ATOM 309 N ARG A 23 -6.956 -18.181 -2.877 1.00 0.00 N ATOM 310 CA ARG A 23 -6.600 -19.077 -1.740 1.00 0.00 C ATOM 311 C ARG A 23 -5.079 -19.102 -1.559 1.00 0.00 C ATOM 312 O ARG A 23 -4.340 -18.866 -2.495 1.00 0.00 O ATOM 313 CB ARG A 23 -7.103 -20.492 -2.029 1.00 0.00 C ATOM 314 CG ARG A 23 -8.627 -20.474 -2.169 1.00 0.00 C ATOM 315 CD ARG A 23 -9.149 -21.910 -2.232 1.00 0.00 C ATOM 316 NE ARG A 23 -9.789 -22.264 -0.933 1.00 0.00 N ATOM 317 CZ ARG A 23 -9.106 -22.176 0.175 1.00 0.00 C ATOM 318 NH1 ARG A 23 -7.843 -22.504 0.190 1.00 0.00 N ATOM 319 NH2 ARG A 23 -9.686 -21.759 1.267 1.00 0.00 N ATOM 0 H ARG A 23 -6.211 -18.021 -3.555 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.065 -18.704 -0.828 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.648 -20.871 -2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.809 -21.165 -1.224 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.074 -19.950 -1.325 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.914 -19.931 -3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.869 -22.011 -3.044 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.330 -22.597 -2.445 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.760 -22.575 -0.911 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.390 -22.829 -0.664 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.309 -22.435 1.056 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.673 -21.502 1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.152 -21.690 2.134 1.00 0.00 H new ATOM 333 N PRO A 24 -4.658 -19.392 -0.353 1.00 0.00 N ATOM 334 CA PRO A 24 -3.225 -19.458 -0.009 1.00 0.00 C ATOM 335 C PRO A 24 -2.544 -20.589 -0.782 1.00 0.00 C ATOM 336 O PRO A 24 -3.097 -21.145 -1.710 1.00 0.00 O ATOM 337 CB PRO A 24 -3.197 -19.752 1.497 1.00 0.00 C ATOM 338 CG PRO A 24 -4.661 -19.940 1.969 1.00 0.00 C ATOM 339 CD PRO A 24 -5.579 -19.669 0.766 1.00 0.00 C ATOM 0 HA PRO A 24 -2.698 -18.538 -0.261 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.612 -20.649 1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -2.723 -18.933 2.038 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -4.814 -20.951 2.347 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -4.890 -19.256 2.786 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.215 -20.528 0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -6.239 -18.822 0.954 1.00 0.00 H new ATOM 347 N CYS A 25 -1.343 -20.932 -0.404 1.00 0.00 N ATOM 348 CA CYS A 25 -0.617 -22.024 -1.109 1.00 0.00 C ATOM 349 C CYS A 25 0.174 -22.848 -0.089 1.00 0.00 C ATOM 350 O CYS A 25 1.370 -22.692 0.055 1.00 0.00 O ATOM 351 CB CYS A 25 0.345 -21.420 -2.134 1.00 0.00 C ATOM 352 SG CYS A 25 0.775 -22.672 -3.370 1.00 0.00 S ATOM 0 H CYS A 25 -0.832 -20.501 0.366 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.333 -22.667 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.116 -20.559 -2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.246 -21.061 -1.636 1.00 0.00 H new ATOM 357 N ARG A 26 -0.485 -23.723 0.621 1.00 0.00 N ATOM 358 CA ARG A 26 0.228 -24.555 1.630 1.00 0.00 C ATOM 359 C ARG A 26 1.292 -25.408 0.935 1.00 0.00 C ATOM 360 O ARG A 26 1.207 -25.683 -0.245 1.00 0.00 O ATOM 361 CB ARG A 26 -0.775 -25.470 2.336 1.00 0.00 C ATOM 362 CG ARG A 26 -0.765 -25.177 3.839 1.00 0.00 C ATOM 363 CD ARG A 26 -2.095 -25.619 4.454 1.00 0.00 C ATOM 364 NE ARG A 26 -2.868 -24.420 4.883 1.00 0.00 N ATOM 365 CZ ARG A 26 -2.840 -24.037 6.131 1.00 0.00 C ATOM 366 NH1 ARG A 26 -1.697 -23.807 6.717 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.955 -23.884 6.793 1.00 0.00 N ATOM 0 H ARG A 26 -1.487 -23.897 0.545 1.00 0.00 H new ATOM 0 HA ARG A 26 0.707 -23.904 2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.775 -25.313 1.931 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.519 -26.514 2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.062 -25.703 4.317 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.608 -24.112 4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.670 -26.195 3.728 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.914 -26.272 5.308 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.419 -23.898 4.202 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.826 -23.926 6.200 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -1.675 -23.508 7.692 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.849 -24.064 6.335 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.932 -23.585 7.768 1.00 0.00 H new ATOM 381 N CYS A 27 2.294 -25.829 1.659 1.00 0.00 N ATOM 382 CA CYS A 27 3.362 -26.662 1.038 1.00 0.00 C ATOM 383 C CYS A 27 3.304 -28.077 1.619 1.00 0.00 C ATOM 384 O CYS A 27 2.482 -28.380 2.461 1.00 0.00 O ATOM 385 CB CYS A 27 4.731 -26.046 1.337 1.00 0.00 C ATOM 386 SG CYS A 27 5.397 -25.299 -0.170 1.00 0.00 S ATOM 0 H CYS A 27 2.418 -25.632 2.652 1.00 0.00 H new ATOM 0 HA CYS A 27 3.210 -26.702 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.640 -25.293 2.120 1.00 0.00 H new ATOM 0 HB3 CYS A 27 5.413 -26.811 1.709 1.00 0.00 H new ATOM 391 N SER A 28 4.171 -28.946 1.177 1.00 0.00 N ATOM 392 CA SER A 28 4.165 -30.339 1.703 1.00 0.00 C ATOM 393 C SER A 28 4.373 -30.313 3.219 1.00 0.00 C ATOM 394 O SER A 28 4.662 -29.285 3.799 1.00 0.00 O ATOM 395 CB SER A 28 5.293 -31.138 1.048 1.00 0.00 C ATOM 396 OG SER A 28 4.852 -32.465 0.802 1.00 0.00 O ATOM 0 H SER A 28 4.884 -28.751 0.474 1.00 0.00 H new ATOM 0 HA SER A 28 3.208 -30.808 1.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.594 -30.664 0.114 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.169 -31.149 1.696 1.00 0.00 H new ATOM 0 HG SER A 28 5.531 -32.944 0.283 1.00 0.00 H new ATOM 402 N MET A 29 4.229 -31.438 3.865 1.00 0.00 N ATOM 403 CA MET A 29 4.420 -31.478 5.343 1.00 0.00 C ATOM 404 C MET A 29 5.915 -31.488 5.667 1.00 0.00 C ATOM 405 O MET A 29 6.311 -31.471 6.816 1.00 0.00 O ATOM 406 CB MET A 29 3.767 -32.743 5.906 1.00 0.00 C ATOM 407 CG MET A 29 4.108 -33.935 5.009 1.00 0.00 C ATOM 408 SD MET A 29 3.975 -35.466 5.967 1.00 0.00 S ATOM 409 CE MET A 29 2.169 -35.574 5.974 1.00 0.00 C ATOM 0 H MET A 29 3.988 -32.330 3.434 1.00 0.00 H new ATOM 0 HA MET A 29 3.959 -30.599 5.792 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.119 -32.926 6.921 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.686 -32.613 5.962 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.431 -33.967 4.155 1.00 0.00 H new ATOM 0 HG3 MET A 29 5.117 -33.828 4.612 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.796 -35.361 6.976 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.758 -34.848 5.272 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.863 -36.578 5.678 1.00 0.00 H new ATOM 419 N ILE A 30 6.752 -31.519 4.665 1.00 0.00 N ATOM 420 CA ILE A 30 8.220 -31.530 4.918 1.00 0.00 C ATOM 421 C ILE A 30 8.848 -30.267 4.326 1.00 0.00 C ATOM 422 O ILE A 30 9.871 -29.797 4.782 1.00 0.00 O ATOM 423 CB ILE A 30 8.842 -32.764 4.262 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.845 -32.591 2.743 1.00 0.00 C ATOM 425 CG2 ILE A 30 8.022 -34.003 4.630 1.00 0.00 C ATOM 426 CD1 ILE A 30 9.321 -33.885 2.082 1.00 0.00 C ATOM 0 H ILE A 30 6.481 -31.537 3.682 1.00 0.00 H new ATOM 0 HA ILE A 30 8.403 -31.559 5.992 1.00 0.00 H new ATOM 0 HB ILE A 30 9.866 -32.884 4.615 1.00 0.00 H new ATOM 0 HG12 ILE A 30 7.844 -32.339 2.393 1.00 0.00 H new ATOM 0 HG13 ILE A 30 9.498 -31.765 2.462 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.464 -34.883 4.163 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.019 -34.129 5.713 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.998 -33.880 4.276 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.323 -33.761 0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.330 -34.118 2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 30 8.650 -34.700 2.353 1.00 0.00 H new ATOM 438 N GLY A 31 8.241 -29.711 3.311 1.00 0.00 N ATOM 439 CA GLY A 31 8.803 -28.478 2.692 1.00 0.00 C ATOM 440 C GLY A 31 9.126 -28.747 1.220 1.00 0.00 C ATOM 441 O GLY A 31 10.274 -28.754 0.818 1.00 0.00 O ATOM 0 H GLY A 31 7.381 -30.058 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.089 -27.659 2.775 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.704 -28.170 3.223 1.00 0.00 H new ATOM 445 N THR A 32 8.125 -28.967 0.412 1.00 0.00 N ATOM 446 CA THR A 32 8.379 -29.234 -1.032 1.00 0.00 C ATOM 447 C THR A 32 7.527 -28.290 -1.884 1.00 0.00 C ATOM 448 O THR A 32 7.093 -27.250 -1.431 1.00 0.00 O ATOM 449 CB THR A 32 8.013 -30.686 -1.353 1.00 0.00 C ATOM 450 OG1 THR A 32 7.549 -31.326 -0.172 1.00 0.00 O ATOM 451 CG2 THR A 32 9.246 -31.421 -1.882 1.00 0.00 C ATOM 0 H THR A 32 7.143 -28.973 0.689 1.00 0.00 H new ATOM 0 HA THR A 32 9.433 -29.068 -1.253 1.00 0.00 H new ATOM 0 HB THR A 32 7.230 -30.705 -2.111 1.00 0.00 H new ATOM 0 HG1 THR A 32 7.312 -32.255 -0.375 1.00 0.00 H new ATOM 0 HG21 THR A 32 8.984 -32.454 -2.110 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.602 -30.929 -2.787 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.032 -31.404 -1.127 1.00 0.00 H new ATOM 459 N ASN A 33 7.286 -28.644 -3.118 1.00 0.00 N ATOM 460 CA ASN A 33 6.463 -27.770 -4.000 1.00 0.00 C ATOM 461 C ASN A 33 5.252 -27.245 -3.225 1.00 0.00 C ATOM 462 O ASN A 33 4.750 -27.890 -2.326 1.00 0.00 O ATOM 463 CB ASN A 33 5.981 -28.575 -5.209 1.00 0.00 C ATOM 464 CG ASN A 33 6.947 -28.373 -6.377 1.00 0.00 C ATOM 465 OD1 ASN A 33 6.665 -27.625 -7.292 1.00 0.00 O ATOM 466 ND2 ASN A 33 8.084 -29.014 -6.386 1.00 0.00 N ATOM 0 H ASN A 33 7.625 -29.502 -3.553 1.00 0.00 H new ATOM 0 HA ASN A 33 7.068 -26.929 -4.337 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.920 -29.633 -4.953 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.978 -28.257 -5.494 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.735 -28.887 -7.161 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.321 -29.642 -5.618 1.00 0.00 H new ATOM 473 N CYS A 34 4.781 -26.077 -3.569 1.00 0.00 N ATOM 474 CA CYS A 34 3.604 -25.505 -2.856 1.00 0.00 C ATOM 475 C CYS A 34 2.380 -25.563 -3.773 1.00 0.00 C ATOM 476 O CYS A 34 2.413 -25.099 -4.896 1.00 0.00 O ATOM 477 CB CYS A 34 3.894 -24.054 -2.481 1.00 0.00 C ATOM 478 SG CYS A 34 4.023 -23.909 -0.682 1.00 0.00 S ATOM 0 H CYS A 34 5.161 -25.494 -4.314 1.00 0.00 H new ATOM 0 HA CYS A 34 3.408 -26.080 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 34 4.821 -23.724 -2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.100 -23.406 -2.853 1.00 0.00 H new ATOM 483 N GLU A 35 1.297 -26.125 -3.306 1.00 0.00 N ATOM 484 CA GLU A 35 0.076 -26.207 -4.158 1.00 0.00 C ATOM 485 C GLU A 35 -1.081 -25.465 -3.488 1.00 0.00 C ATOM 486 O GLU A 35 -1.051 -25.172 -2.308 1.00 0.00 O ATOM 487 CB GLU A 35 -0.315 -27.674 -4.354 1.00 0.00 C ATOM 488 CG GLU A 35 0.844 -28.433 -5.000 1.00 0.00 C ATOM 489 CD GLU A 35 1.966 -28.620 -3.975 1.00 0.00 C ATOM 490 OE1 GLU A 35 1.705 -29.216 -2.943 1.00 0.00 O ATOM 491 OE2 GLU A 35 3.066 -28.164 -4.240 1.00 0.00 O ATOM 0 H GLU A 35 1.205 -26.530 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 35 0.288 -25.749 -5.124 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.568 -28.125 -3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -1.203 -27.743 -4.982 1.00 0.00 H new ATOM 0 HG2 GLU A 35 0.501 -29.403 -5.361 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.215 -27.884 -5.865 1.00 0.00 H new ATOM 498 N CYS A 36 -2.104 -25.158 -4.239 1.00 0.00 N ATOM 499 CA CYS A 36 -3.274 -24.434 -3.665 1.00 0.00 C ATOM 500 C CYS A 36 -4.241 -25.453 -3.057 1.00 0.00 C ATOM 501 O CYS A 36 -4.799 -26.277 -3.750 1.00 0.00 O ATOM 502 CB CYS A 36 -3.979 -23.668 -4.787 1.00 0.00 C ATOM 503 SG CYS A 36 -5.036 -22.379 -4.085 1.00 0.00 S ATOM 0 H CYS A 36 -2.180 -25.379 -5.232 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.945 -23.738 -2.894 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.241 -23.222 -5.454 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.577 -24.354 -5.387 1.00 0.00 H new ATOM 508 N THR A 37 -4.457 -25.408 -1.770 1.00 0.00 N ATOM 509 CA THR A 37 -5.392 -26.391 -1.154 1.00 0.00 C ATOM 510 C THR A 37 -6.796 -25.789 -1.056 1.00 0.00 C ATOM 511 O THR A 37 -7.012 -24.857 -0.308 1.00 0.00 O ATOM 512 CB THR A 37 -4.934 -26.746 0.255 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.759 -26.012 0.572 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.649 -28.245 0.339 1.00 0.00 C ATOM 0 H THR A 37 -4.032 -24.741 -1.126 1.00 0.00 H new ATOM 0 HA THR A 37 -5.404 -27.283 -1.780 1.00 0.00 H new ATOM 0 HB THR A 37 -5.719 -26.491 0.967 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.872 -25.574 1.441 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.321 -28.497 1.348 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.556 -28.802 0.102 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.866 -28.507 -0.373 1.00 0.00 H new ATOM 522 N PRO A 38 -7.712 -26.336 -1.810 1.00 0.00 N ATOM 523 CA PRO A 38 -9.103 -25.858 -1.812 1.00 0.00 C ATOM 524 C PRO A 38 -9.755 -26.140 -0.458 1.00 0.00 C ATOM 525 O PRO A 38 -9.093 -26.469 0.507 1.00 0.00 O ATOM 526 CB PRO A 38 -9.793 -26.674 -2.906 1.00 0.00 C ATOM 527 CG PRO A 38 -8.766 -27.693 -3.460 1.00 0.00 C ATOM 528 CD PRO A 38 -7.438 -27.452 -2.733 1.00 0.00 C ATOM 0 HA PRO A 38 -9.173 -24.785 -1.989 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.664 -27.191 -2.504 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -10.149 -26.020 -3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.112 -28.713 -3.297 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.643 -27.566 -4.536 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.115 -28.342 -2.193 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.643 -27.199 -3.435 1.00 0.00 H new ATOM 536 N ARG A 39 -11.050 -26.013 -0.381 1.00 0.00 N ATOM 537 CA ARG A 39 -11.750 -26.274 0.907 1.00 0.00 C ATOM 538 C ARG A 39 -12.461 -27.627 0.822 1.00 0.00 C ATOM 539 O ARG A 39 -12.315 -28.353 -0.141 1.00 0.00 O ATOM 540 CB ARG A 39 -12.778 -25.171 1.167 1.00 0.00 C ATOM 541 CG ARG A 39 -13.855 -25.208 0.081 1.00 0.00 C ATOM 542 CD ARG A 39 -15.210 -24.854 0.696 1.00 0.00 C ATOM 543 NE ARG A 39 -15.042 -23.714 1.642 1.00 0.00 N ATOM 544 CZ ARG A 39 -15.253 -22.493 1.236 1.00 0.00 C ATOM 545 NH1 ARG A 39 -14.275 -21.798 0.723 1.00 0.00 N ATOM 546 NH2 ARG A 39 -16.443 -21.965 1.343 1.00 0.00 N ATOM 0 H ARG A 39 -11.655 -25.739 -1.156 1.00 0.00 H new ATOM 0 HA ARG A 39 -11.026 -26.287 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -13.232 -25.307 2.149 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.288 -24.197 1.175 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -13.609 -24.504 -0.714 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -13.897 -26.199 -0.372 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -15.919 -24.589 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -15.621 -25.717 1.219 1.00 0.00 H new ATOM 0 HE ARG A 39 -14.762 -23.889 2.607 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -13.346 -22.210 0.640 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -14.440 -20.843 0.405 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -17.208 -22.508 1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -16.608 -21.010 1.025 1.00 0.00 H new ATOM 560 N LEU A 40 -13.227 -27.976 1.819 1.00 0.00 N ATOM 561 CA LEU A 40 -13.941 -29.283 1.782 1.00 0.00 C ATOM 562 C LEU A 40 -14.614 -29.457 0.420 1.00 0.00 C ATOM 563 O LEU A 40 -15.526 -28.733 0.071 1.00 0.00 O ATOM 564 CB LEU A 40 -15.002 -29.318 2.885 1.00 0.00 C ATOM 565 CG LEU A 40 -15.131 -30.744 3.423 1.00 0.00 C ATOM 566 CD1 LEU A 40 -13.773 -31.217 3.945 1.00 0.00 C ATOM 567 CD2 LEU A 40 -16.154 -30.770 4.560 1.00 0.00 C ATOM 0 H LEU A 40 -13.389 -27.415 2.655 1.00 0.00 H new ATOM 0 HA LEU A 40 -13.227 -30.091 1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -14.727 -28.637 3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -15.961 -28.977 2.493 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.462 -31.406 2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -13.864 -32.233 4.329 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -13.045 -31.199 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.440 -30.556 4.745 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.246 -31.786 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -15.825 -30.108 5.361 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.121 -30.434 4.187 1.00 0.00 H new ATOM 579 N ILE A 41 -14.174 -30.412 -0.356 1.00 0.00 N ATOM 580 CA ILE A 41 -14.792 -30.629 -1.694 1.00 0.00 C ATOM 581 C ILE A 41 -15.571 -31.946 -1.691 1.00 0.00 C ATOM 582 O ILE A 41 -15.509 -32.713 -0.752 1.00 0.00 O ATOM 583 CB ILE A 41 -13.695 -30.684 -2.760 1.00 0.00 C ATOM 584 CG1 ILE A 41 -14.328 -30.588 -4.150 1.00 0.00 C ATOM 585 CG2 ILE A 41 -12.931 -32.006 -2.640 1.00 0.00 C ATOM 586 CD1 ILE A 41 -13.404 -29.793 -5.077 1.00 0.00 C ATOM 0 H ILE A 41 -13.414 -31.050 -0.120 1.00 0.00 H new ATOM 0 HA ILE A 41 -15.473 -29.808 -1.917 1.00 0.00 H new ATOM 0 HB ILE A 41 -13.007 -29.851 -2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -14.496 -31.586 -4.555 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -15.302 -30.102 -4.085 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -12.150 -32.045 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -12.479 -32.077 -1.651 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -13.619 -32.839 -2.785 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -13.854 -29.724 -6.067 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -13.259 -28.791 -4.674 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -12.441 -30.298 -5.151 1.00 0.00 H new ATOM 598 N MET A 42 -16.305 -32.214 -2.737 1.00 0.00 N ATOM 599 CA MET A 42 -17.088 -33.481 -2.793 1.00 0.00 C ATOM 600 C MET A 42 -16.572 -34.349 -3.943 1.00 0.00 C ATOM 601 O MET A 42 -16.664 -35.561 -3.909 1.00 0.00 O ATOM 602 CB MET A 42 -18.566 -33.158 -3.023 1.00 0.00 C ATOM 603 CG MET A 42 -19.218 -32.784 -1.691 1.00 0.00 C ATOM 604 SD MET A 42 -20.961 -32.379 -1.966 1.00 0.00 S ATOM 605 CE MET A 42 -20.856 -30.623 -1.539 1.00 0.00 C ATOM 0 H MET A 42 -16.396 -31.611 -3.554 1.00 0.00 H new ATOM 0 HA MET A 42 -16.975 -34.019 -1.852 1.00 0.00 H new ATOM 0 HB2 MET A 42 -18.664 -32.336 -3.732 1.00 0.00 H new ATOM 0 HB3 MET A 42 -19.074 -34.018 -3.460 1.00 0.00 H new ATOM 0 HG2 MET A 42 -19.132 -33.612 -0.987 1.00 0.00 H new ATOM 0 HG3 MET A 42 -18.701 -31.933 -1.247 1.00 0.00 H new ATOM 0 HE1 MET A 42 -21.839 -30.164 -1.641 1.00 0.00 H new ATOM 0 HE2 MET A 42 -20.512 -30.519 -0.510 1.00 0.00 H new ATOM 0 HE3 MET A 42 -20.153 -30.127 -2.208 1.00 0.00 H new ATOM 615 N GLU A 43 -16.029 -33.740 -4.962 1.00 0.00 N ATOM 616 CA GLU A 43 -15.509 -34.531 -6.112 1.00 0.00 C ATOM 617 C GLU A 43 -14.075 -34.977 -5.817 1.00 0.00 C ATOM 618 O GLU A 43 -13.418 -34.449 -4.942 1.00 0.00 O ATOM 619 CB GLU A 43 -15.524 -33.668 -7.376 1.00 0.00 C ATOM 620 CG GLU A 43 -16.919 -33.707 -8.004 1.00 0.00 C ATOM 621 CD GLU A 43 -16.828 -33.293 -9.474 1.00 0.00 C ATOM 622 OE1 GLU A 43 -16.535 -34.150 -10.293 1.00 0.00 O ATOM 623 OE2 GLU A 43 -17.051 -32.129 -9.756 1.00 0.00 O ATOM 0 H GLU A 43 -15.923 -32.729 -5.047 1.00 0.00 H new ATOM 0 HA GLU A 43 -16.139 -35.407 -6.264 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -15.252 -32.641 -7.131 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -14.783 -34.033 -8.087 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -17.338 -34.710 -7.923 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -17.590 -33.037 -7.467 1.00 0.00 H new ATOM 630 N GLY A 44 -13.585 -35.946 -6.539 1.00 0.00 N ATOM 631 CA GLY A 44 -12.194 -36.425 -6.300 1.00 0.00 C ATOM 632 C GLY A 44 -12.030 -37.828 -6.889 1.00 0.00 C ATOM 633 O GLY A 44 -11.681 -37.991 -8.041 1.00 0.00 O ATOM 0 H GLY A 44 -14.088 -36.427 -7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -11.479 -35.741 -6.757 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -11.982 -36.441 -5.231 1.00 0.00 H new ATOM 637 N LEU A 45 -12.279 -38.842 -6.107 1.00 0.00 N ATOM 638 CA LEU A 45 -12.136 -40.233 -6.622 1.00 0.00 C ATOM 639 C LEU A 45 -10.688 -40.473 -7.052 1.00 0.00 C ATOM 640 O LEU A 45 -9.933 -39.546 -7.269 1.00 0.00 O ATOM 641 CB LEU A 45 -13.063 -40.431 -7.823 1.00 0.00 C ATOM 642 CG LEU A 45 -14.509 -40.548 -7.336 1.00 0.00 C ATOM 643 CD1 LEU A 45 -14.636 -41.757 -6.406 1.00 0.00 C ATOM 644 CD2 LEU A 45 -14.895 -39.278 -6.576 1.00 0.00 C ATOM 0 H LEU A 45 -12.575 -38.768 -5.134 1.00 0.00 H new ATOM 0 HA LEU A 45 -12.403 -40.939 -5.836 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.967 -39.592 -8.513 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.779 -41.329 -8.372 1.00 0.00 H new ATOM 0 HG LEU A 45 -15.172 -40.675 -8.192 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -15.665 -41.842 -6.058 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -14.360 -42.662 -6.946 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.973 -41.629 -5.550 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -15.925 -39.361 -6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -14.233 -39.151 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -14.803 -38.416 -7.237 1.00 0.00 H new ATOM 656 N SER A 46 -10.295 -41.710 -7.176 1.00 0.00 N ATOM 657 CA SER A 46 -8.896 -42.009 -7.593 1.00 0.00 C ATOM 658 C SER A 46 -8.683 -43.524 -7.611 1.00 0.00 C ATOM 659 O SER A 46 -7.730 -44.032 -7.054 1.00 0.00 O ATOM 660 CB SER A 46 -7.921 -41.367 -6.605 1.00 0.00 C ATOM 661 OG SER A 46 -6.783 -40.887 -7.306 1.00 0.00 O ATOM 0 H SER A 46 -10.882 -42.527 -7.007 1.00 0.00 H new ATOM 0 HA SER A 46 -8.719 -41.606 -8.590 1.00 0.00 H new ATOM 0 HB2 SER A 46 -8.409 -40.547 -6.077 1.00 0.00 H new ATOM 0 HB3 SER A 46 -7.617 -42.095 -5.852 1.00 0.00 H new ATOM 0 HG SER A 46 -6.557 -41.509 -8.029 1.00 0.00 H new ATOM 667 N PHE A 47 -9.564 -44.246 -8.256 1.00 0.00 N ATOM 668 CA PHE A 47 -9.425 -45.733 -8.320 1.00 0.00 C ATOM 669 C PHE A 47 -8.951 -46.268 -6.968 1.00 0.00 C ATOM 670 O PHE A 47 -7.768 -46.345 -6.699 1.00 0.00 O ATOM 671 CB PHE A 47 -8.413 -46.121 -9.407 1.00 0.00 C ATOM 672 CG PHE A 47 -7.424 -44.976 -9.636 1.00 0.00 C ATOM 673 CD1 PHE A 47 -7.807 -43.851 -10.345 1.00 0.00 C ATOM 674 CD2 PHE A 47 -6.137 -45.047 -9.134 1.00 0.00 C ATOM 675 CE1 PHE A 47 -6.919 -42.816 -10.548 1.00 0.00 C ATOM 676 CE2 PHE A 47 -5.249 -44.011 -9.337 1.00 0.00 C ATOM 677 CZ PHE A 47 -5.640 -42.895 -10.043 1.00 0.00 C ATOM 0 H PHE A 47 -10.377 -43.868 -8.743 1.00 0.00 H new ATOM 0 HA PHE A 47 -10.395 -46.167 -8.562 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -7.876 -47.022 -9.110 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -8.935 -46.352 -10.335 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -8.809 -43.783 -10.742 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -5.825 -45.920 -8.579 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -7.227 -41.942 -11.104 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -4.246 -44.075 -8.942 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.945 -42.083 -10.200 1.00 0.00 H new ATOM 687 N ALA A 48 -9.864 -46.640 -6.113 1.00 0.00 N ATOM 688 CA ALA A 48 -9.465 -47.170 -4.779 1.00 0.00 C ATOM 689 C ALA A 48 -9.019 -46.013 -3.882 1.00 0.00 C ATOM 690 O ALA A 48 -8.409 -46.282 -2.860 1.00 0.00 O ATOM 691 CB ALA A 48 -8.309 -48.157 -4.948 1.00 0.00 C ATOM 692 OXT ALA A 48 -9.297 -44.877 -4.231 1.00 0.00 O ATOM 0 H ALA A 48 -10.869 -46.600 -6.281 1.00 0.00 H new ATOM 0 HA ALA A 48 -10.314 -47.678 -4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -8.016 -48.545 -3.972 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.625 -48.982 -5.587 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.460 -47.648 -5.405 1.00 0.00 H new TER 698 ALA A 48