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+ -162:sc= -0.0598 (180deg=-0.489) USER MOD Single : A 3 ASN : amide:sc= -0.275 X(o=-0.28,f=0) 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 180:sc= -0.0753 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.00233 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 -145:sc= -0.467 (180deg=-2.43!) USER MOD Single : A 32 THR OG1 : rot 5:sc= 0.288 USER MOD Single : A 33 ASN : amide:sc= -0.698 X(o=-0.7,f=-0.26) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0.0483 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.073 -18.673 -16.901 1.00 0.00 N ATOM 2 CA GLU A 1 3.527 -17.380 -16.314 1.00 0.00 C ATOM 3 C GLU A 1 2.424 -16.332 -16.477 1.00 0.00 C ATOM 4 O GLU A 1 2.309 -15.412 -15.692 1.00 0.00 O ATOM 5 CB GLU A 1 4.790 -16.908 -17.036 1.00 0.00 C ATOM 6 CG GLU A 1 5.898 -17.949 -16.858 1.00 0.00 C ATOM 7 CD GLU A 1 7.202 -17.246 -16.475 1.00 0.00 C ATOM 8 OE1 GLU A 1 7.857 -16.730 -17.366 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.523 -17.235 -15.299 1.00 0.00 O ATOM 0 H1 GLU A 1 3.664 -19.447 -16.535 1.00 0.00 H new ATOM 0 H2 GLU A 1 2.080 -18.843 -16.641 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.158 -18.633 -17.937 1.00 0.00 H new ATOM 0 HA GLU A 1 3.744 -17.517 -15.255 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.582 -16.760 -18.096 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.112 -15.946 -16.637 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.618 -18.665 -16.085 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.034 -18.513 -17.781 1.00 0.00 H new ATOM 18 N ASP A 2 1.613 -16.464 -17.490 1.00 0.00 N ATOM 19 CA ASP A 2 0.518 -15.474 -17.702 1.00 0.00 C ATOM 20 C ASP A 2 -0.814 -16.083 -17.258 1.00 0.00 C ATOM 21 O ASP A 2 -1.854 -15.793 -17.813 1.00 0.00 O ATOM 22 CB ASP A 2 0.443 -15.107 -19.186 1.00 0.00 C ATOM 23 CG ASP A 2 1.051 -13.720 -19.400 1.00 0.00 C ATOM 24 OD1 ASP A 2 2.259 -13.599 -19.286 1.00 0.00 O ATOM 25 OD2 ASP A 2 0.296 -12.801 -19.675 1.00 0.00 O ATOM 0 H ASP A 2 1.660 -17.214 -18.180 1.00 0.00 H new ATOM 0 HA ASP A 2 0.720 -14.577 -17.116 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.978 -15.846 -19.782 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -0.594 -15.117 -19.522 1.00 0.00 H new ATOM 30 N ASN A 3 -0.789 -16.925 -16.261 1.00 0.00 N ATOM 31 CA ASN A 3 -2.055 -17.550 -15.784 1.00 0.00 C ATOM 32 C ASN A 3 -1.999 -17.720 -14.264 1.00 0.00 C ATOM 33 O ASN A 3 -0.943 -17.683 -13.664 1.00 0.00 O ATOM 34 CB ASN A 3 -2.227 -18.920 -16.445 1.00 0.00 C ATOM 35 CG ASN A 3 -0.856 -19.571 -16.636 1.00 0.00 C ATOM 36 OD1 ASN A 3 -0.417 -19.775 -17.750 1.00 0.00 O ATOM 37 ND2 ASN A 3 -0.156 -19.907 -15.587 1.00 0.00 N ATOM 0 H ASN A 3 0.052 -17.207 -15.757 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.898 -16.911 -16.047 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.861 -19.556 -15.827 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -2.727 -18.811 -17.408 1.00 0.00 H new ATOM 0 HD21 ASN A 3 0.760 -20.341 -15.703 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -0.525 -19.736 -14.652 1.00 0.00 H new ATOM 44 N CYS A 4 -3.128 -17.908 -13.637 1.00 0.00 N ATOM 45 CA CYS A 4 -3.138 -18.080 -12.156 1.00 0.00 C ATOM 46 C CYS A 4 -3.499 -19.527 -11.814 1.00 0.00 C ATOM 47 O CYS A 4 -3.794 -20.325 -12.683 1.00 0.00 O ATOM 48 CB CYS A 4 -4.174 -17.138 -11.540 1.00 0.00 C ATOM 49 SG CYS A 4 -5.830 -17.616 -12.095 1.00 0.00 S ATOM 0 H CYS A 4 -4.043 -17.950 -14.085 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.151 -17.846 -11.756 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.117 -17.179 -10.452 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.964 -16.109 -11.831 1.00 0.00 H new ATOM 54 N ILE A 5 -3.477 -19.874 -10.556 1.00 0.00 N ATOM 55 CA ILE A 5 -3.819 -21.269 -10.161 1.00 0.00 C ATOM 56 C ILE A 5 -5.340 -21.437 -10.139 1.00 0.00 C ATOM 57 O ILE A 5 -5.955 -21.475 -9.092 1.00 0.00 O ATOM 58 CB ILE A 5 -3.254 -21.561 -8.773 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.719 -21.546 -8.810 1.00 0.00 C ATOM 60 CG2 ILE A 5 -3.735 -22.939 -8.311 1.00 0.00 C ATOM 61 CD1 ILE A 5 -1.197 -22.080 -10.149 1.00 0.00 C ATOM 0 H ILE A 5 -3.237 -19.251 -9.785 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.388 -21.964 -10.881 1.00 0.00 H new ATOM 0 HB ILE A 5 -3.600 -20.794 -8.080 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -1.358 -20.530 -8.654 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.326 -22.153 -7.994 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.334 -23.151 -7.320 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.824 -22.950 -8.271 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.390 -23.699 -9.012 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -0.107 -22.059 -10.149 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -1.540 -23.105 -10.291 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.572 -21.456 -10.961 1.00 0.00 H new ATOM 73 N ALA A 6 -5.954 -21.537 -11.287 1.00 0.00 N ATOM 74 CA ALA A 6 -7.434 -21.702 -11.329 1.00 0.00 C ATOM 75 C ALA A 6 -7.783 -23.183 -11.483 1.00 0.00 C ATOM 76 O ALA A 6 -8.869 -23.535 -11.901 1.00 0.00 O ATOM 77 CB ALA A 6 -8.001 -20.918 -12.515 1.00 0.00 C ATOM 0 H ALA A 6 -5.494 -21.511 -12.197 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.866 -21.324 -10.402 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.084 -21.038 -12.546 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.756 -19.862 -12.403 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.567 -21.295 -13.441 1.00 0.00 H new ATOM 83 N GLU A 7 -6.872 -24.055 -11.151 1.00 0.00 N ATOM 84 CA GLU A 7 -7.154 -25.513 -11.279 1.00 0.00 C ATOM 85 C GLU A 7 -7.149 -26.158 -9.892 1.00 0.00 C ATOM 86 O GLU A 7 -6.493 -25.690 -8.982 1.00 0.00 O ATOM 87 CB GLU A 7 -6.078 -26.165 -12.150 1.00 0.00 C ATOM 88 CG GLU A 7 -6.603 -27.492 -12.701 1.00 0.00 C ATOM 89 CD GLU A 7 -6.599 -27.446 -14.231 1.00 0.00 C ATOM 90 OE1 GLU A 7 -5.520 -27.412 -14.799 1.00 0.00 O ATOM 91 OE2 GLU A 7 -7.674 -27.444 -14.807 1.00 0.00 O ATOM 0 H GLU A 7 -5.944 -23.822 -10.797 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.131 -25.655 -11.741 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.807 -25.500 -12.970 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.174 -26.334 -11.565 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -5.981 -28.315 -12.350 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.613 -27.676 -12.335 1.00 0.00 H new ATOM 98 N ASP A 8 -7.875 -27.229 -9.721 1.00 0.00 N ATOM 99 CA ASP A 8 -7.910 -27.901 -8.392 1.00 0.00 C ATOM 100 C ASP A 8 -6.529 -28.479 -8.077 1.00 0.00 C ATOM 101 O ASP A 8 -5.948 -29.190 -8.872 1.00 0.00 O ATOM 102 CB ASP A 8 -8.943 -29.030 -8.418 1.00 0.00 C ATOM 103 CG ASP A 8 -10.338 -28.439 -8.629 1.00 0.00 C ATOM 104 OD1 ASP A 8 -10.508 -27.260 -8.364 1.00 0.00 O ATOM 105 OD2 ASP A 8 -11.214 -29.175 -9.054 1.00 0.00 O ATOM 0 H ASP A 8 -8.445 -27.667 -10.444 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.184 -27.176 -7.625 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.709 -29.733 -9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.911 -29.589 -7.483 1.00 0.00 H new ATOM 110 N TYR A 9 -5.999 -28.179 -6.922 1.00 0.00 N ATOM 111 CA TYR A 9 -4.656 -28.713 -6.558 1.00 0.00 C ATOM 112 C TYR A 9 -3.609 -28.170 -7.533 1.00 0.00 C ATOM 113 O TYR A 9 -2.487 -28.634 -7.576 1.00 0.00 O ATOM 114 CB TYR A 9 -4.676 -30.241 -6.633 1.00 0.00 C ATOM 115 CG TYR A 9 -5.747 -30.782 -5.686 1.00 0.00 C ATOM 116 CD1 TYR A 9 -7.066 -30.851 -6.086 1.00 0.00 C ATOM 117 CD2 TYR A 9 -5.411 -31.208 -4.417 1.00 0.00 C ATOM 118 CE1 TYR A 9 -8.034 -31.339 -5.232 1.00 0.00 C ATOM 119 CE2 TYR A 9 -6.378 -31.696 -3.563 1.00 0.00 C ATOM 120 CZ TYR A 9 -7.697 -31.765 -3.964 1.00 0.00 C ATOM 121 OH TYR A 9 -8.664 -32.253 -3.109 1.00 0.00 O ATOM 0 H TYR A 9 -6.438 -27.588 -6.216 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.405 -28.402 -5.544 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.881 -30.563 -7.654 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.699 -30.642 -6.362 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.343 -30.520 -7.076 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -4.383 -31.159 -4.090 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.062 -31.388 -5.559 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -6.101 -32.027 -2.573 1.00 0.00 H new ATOM 0 HH TYR A 9 -8.250 -32.508 -2.258 1.00 0.00 H new ATOM 131 N GLY A 10 -3.967 -27.191 -8.318 1.00 0.00 N ATOM 132 CA GLY A 10 -2.992 -26.621 -9.290 1.00 0.00 C ATOM 133 C GLY A 10 -1.706 -26.236 -8.555 1.00 0.00 C ATOM 134 O GLY A 10 -1.700 -25.365 -7.708 1.00 0.00 O ATOM 0 H GLY A 10 -4.892 -26.761 -8.328 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.773 -27.349 -10.071 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.420 -25.746 -9.780 1.00 0.00 H new ATOM 138 N LYS A 11 -0.616 -26.879 -8.873 1.00 0.00 N ATOM 139 CA LYS A 11 0.669 -26.550 -8.194 1.00 0.00 C ATOM 140 C LYS A 11 0.822 -25.029 -8.103 1.00 0.00 C ATOM 141 O LYS A 11 0.724 -24.326 -9.089 1.00 0.00 O ATOM 142 CB LYS A 11 1.833 -27.132 -8.998 1.00 0.00 C ATOM 143 CG LYS A 11 3.129 -26.988 -8.196 1.00 0.00 C ATOM 144 CD LYS A 11 4.301 -26.777 -9.157 1.00 0.00 C ATOM 145 CE LYS A 11 4.132 -25.441 -9.882 1.00 0.00 C ATOM 146 NZ LYS A 11 5.460 -24.967 -10.365 1.00 0.00 N ATOM 0 H LYS A 11 -0.560 -27.618 -9.574 1.00 0.00 H new ATOM 0 HA LYS A 11 0.671 -26.977 -7.191 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.646 -28.182 -9.221 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.924 -26.614 -9.953 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.052 -26.146 -7.508 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.296 -27.879 -7.591 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.242 -26.788 -8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.344 -27.592 -9.879 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.447 -25.555 -10.722 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.693 -24.703 -9.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.346 -24.058 -10.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.100 -24.843 -9.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.862 -25.668 -11.020 1.00 0.00 H new ATOM 160 N CYS A 12 1.060 -24.517 -6.926 1.00 0.00 N ATOM 161 CA CYS A 12 1.218 -23.042 -6.777 1.00 0.00 C ATOM 162 C CYS A 12 2.617 -22.725 -6.253 1.00 0.00 C ATOM 163 O CYS A 12 3.503 -23.558 -6.261 1.00 0.00 O ATOM 164 CB CYS A 12 0.170 -22.509 -5.793 1.00 0.00 C ATOM 165 SG CYS A 12 0.605 -22.997 -4.102 1.00 0.00 S ATOM 0 H CYS A 12 1.152 -25.054 -6.064 1.00 0.00 H new ATOM 0 HA CYS A 12 1.079 -22.566 -7.748 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.112 -21.423 -5.864 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.815 -22.898 -6.051 1.00 0.00 H new ATOM 170 N THR A 13 2.820 -21.522 -5.799 1.00 0.00 N ATOM 171 CA THR A 13 4.159 -21.136 -5.270 1.00 0.00 C ATOM 172 C THR A 13 3.987 -20.152 -4.110 1.00 0.00 C ATOM 173 O THR A 13 3.396 -19.101 -4.257 1.00 0.00 O ATOM 174 CB THR A 13 4.975 -20.474 -6.383 1.00 0.00 C ATOM 175 OG1 THR A 13 4.886 -21.260 -7.564 1.00 0.00 O ATOM 176 CG2 THR A 13 6.437 -20.365 -5.951 1.00 0.00 C ATOM 0 H THR A 13 2.115 -20.786 -5.771 1.00 0.00 H new ATOM 0 HA THR A 13 4.680 -22.026 -4.916 1.00 0.00 H new ATOM 0 HB THR A 13 4.581 -19.477 -6.578 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.407 -20.837 -8.278 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.017 -19.893 -6.745 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.505 -19.763 -5.045 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.834 -21.361 -5.755 1.00 0.00 H new ATOM 184 N TRP A 14 4.500 -20.486 -2.956 1.00 0.00 N ATOM 185 CA TRP A 14 4.365 -19.569 -1.789 1.00 0.00 C ATOM 186 C TRP A 14 5.031 -18.230 -2.113 1.00 0.00 C ATOM 187 O TRP A 14 6.232 -18.082 -2.007 1.00 0.00 O ATOM 188 CB TRP A 14 5.043 -20.193 -0.567 1.00 0.00 C ATOM 189 CG TRP A 14 3.978 -20.662 0.426 1.00 0.00 C ATOM 190 CD1 TRP A 14 2.685 -20.877 0.126 1.00 0.00 C ATOM 191 CD2 TRP A 14 4.193 -20.915 1.715 1.00 0.00 C ATOM 192 NE1 TRP A 14 2.154 -21.266 1.288 1.00 0.00 N ATOM 193 CE2 TRP A 14 3.022 -21.318 2.329 1.00 0.00 C ATOM 194 CE3 TRP A 14 5.361 -20.829 2.446 1.00 0.00 C ATOM 195 CZ2 TRP A 14 3.021 -21.634 3.672 1.00 0.00 C ATOM 196 CZ3 TRP A 14 5.359 -21.145 3.790 1.00 0.00 C ATOM 197 CH2 TRP A 14 4.190 -21.547 4.403 1.00 0.00 C ATOM 0 H TRP A 14 5.006 -21.353 -2.772 1.00 0.00 H new ATOM 0 HA TRP A 14 3.308 -19.408 -1.575 1.00 0.00 H new ATOM 0 HB2 TRP A 14 5.665 -21.034 -0.873 1.00 0.00 H new ATOM 0 HB3 TRP A 14 5.702 -19.466 -0.093 1.00 0.00 H new ATOM 0 HD1 TRP A 14 2.193 -20.762 -0.828 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.168 -21.506 1.386 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.276 -20.515 1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.106 -21.949 4.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.273 -21.078 4.362 1.00 0.00 H new ATOM 0 HH2 TRP A 14 4.189 -21.794 5.454 1.00 0.00 H new ATOM 208 N GLY A 15 4.262 -17.254 -2.510 1.00 0.00 N ATOM 209 CA GLY A 15 4.851 -15.927 -2.841 1.00 0.00 C ATOM 210 C GLY A 15 4.994 -15.800 -4.359 1.00 0.00 C ATOM 211 O GLY A 15 6.019 -15.385 -4.864 1.00 0.00 O ATOM 0 H GLY A 15 3.250 -17.319 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 15 4.216 -15.129 -2.456 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.824 -15.819 -2.362 1.00 0.00 H new ATOM 215 N GLY A 16 3.974 -16.154 -5.092 1.00 0.00 N ATOM 216 CA GLY A 16 4.051 -16.053 -6.576 1.00 0.00 C ATOM 217 C GLY A 16 2.643 -16.154 -7.168 1.00 0.00 C ATOM 218 O GLY A 16 1.779 -15.351 -6.876 1.00 0.00 O ATOM 0 H GLY A 16 3.090 -16.509 -4.727 1.00 0.00 H new ATOM 0 HA2 GLY A 16 4.511 -15.108 -6.863 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.682 -16.848 -6.973 1.00 0.00 H new ATOM 222 N THR A 17 2.406 -17.134 -7.994 1.00 0.00 N ATOM 223 CA THR A 17 1.054 -17.285 -8.604 1.00 0.00 C ATOM 224 C THR A 17 0.088 -17.864 -7.568 1.00 0.00 C ATOM 225 O THR A 17 0.155 -19.028 -7.224 1.00 0.00 O ATOM 226 CB THR A 17 1.139 -18.230 -9.806 1.00 0.00 C ATOM 227 OG1 THR A 17 2.349 -17.989 -10.510 1.00 0.00 O ATOM 228 CG2 THR A 17 -0.052 -17.987 -10.734 1.00 0.00 C ATOM 0 H THR A 17 3.089 -17.838 -8.274 1.00 0.00 H new ATOM 0 HA THR A 17 0.693 -16.310 -8.932 1.00 0.00 H new ATOM 0 HB THR A 17 1.120 -19.263 -9.459 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.406 -18.594 -11.279 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.010 -18.660 -11.589 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.979 -18.173 -10.192 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.036 -16.955 -11.083 1.00 0.00 H new ATOM 236 N LYS A 18 -0.812 -17.061 -7.066 1.00 0.00 N ATOM 237 CA LYS A 18 -1.780 -17.568 -6.053 1.00 0.00 C ATOM 238 C LYS A 18 -3.072 -17.992 -6.754 1.00 0.00 C ATOM 239 O LYS A 18 -3.290 -17.697 -7.913 1.00 0.00 O ATOM 240 CB LYS A 18 -2.073 -16.461 -5.031 1.00 0.00 C ATOM 241 CG LYS A 18 -3.392 -16.740 -4.303 1.00 0.00 C ATOM 242 CD LYS A 18 -3.665 -15.623 -3.293 1.00 0.00 C ATOM 243 CE LYS A 18 -4.207 -16.229 -1.997 1.00 0.00 C ATOM 244 NZ LYS A 18 -5.292 -15.361 -1.459 1.00 0.00 N ATOM 0 H LYS A 18 -0.918 -16.077 -7.314 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.357 -18.429 -5.535 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.258 -16.399 -4.309 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.126 -15.496 -5.536 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.210 -16.803 -5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -3.341 -17.702 -3.793 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.749 -15.068 -3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.384 -14.914 -3.704 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.589 -17.233 -2.184 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.406 -16.324 -1.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.661 -15.772 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.914 -14.412 -1.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.060 -15.292 -2.157 1.00 0.00 H new ATOM 258 N CYS A 19 -3.927 -18.682 -6.056 1.00 0.00 N ATOM 259 CA CYS A 19 -5.208 -19.132 -6.671 1.00 0.00 C ATOM 260 C CYS A 19 -6.053 -17.911 -7.045 1.00 0.00 C ATOM 261 O CYS A 19 -6.332 -17.063 -6.221 1.00 0.00 O ATOM 262 CB CYS A 19 -5.976 -19.996 -5.670 1.00 0.00 C ATOM 263 SG CYS A 19 -6.223 -21.650 -6.365 1.00 0.00 S ATOM 0 H CYS A 19 -3.795 -18.956 -5.082 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.996 -19.714 -7.568 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -5.424 -20.063 -4.732 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.939 -19.538 -5.442 1.00 0.00 H new ATOM 268 N CYS A 20 -6.463 -17.819 -8.280 1.00 0.00 N ATOM 269 CA CYS A 20 -7.289 -16.654 -8.705 1.00 0.00 C ATOM 270 C CYS A 20 -8.362 -16.380 -7.652 1.00 0.00 C ATOM 271 O CYS A 20 -8.347 -15.366 -6.983 1.00 0.00 O ATOM 272 CB CYS A 20 -7.957 -16.964 -10.046 1.00 0.00 C ATOM 273 SG CYS A 20 -7.034 -16.161 -11.380 1.00 0.00 S ATOM 0 H CYS A 20 -6.262 -18.500 -9.013 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.652 -15.776 -8.812 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.988 -18.041 -10.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.989 -16.612 -10.040 1.00 0.00 H new ATOM 278 N ARG A 21 -9.295 -17.276 -7.506 1.00 0.00 N ATOM 279 CA ARG A 21 -10.374 -17.079 -6.500 1.00 0.00 C ATOM 280 C ARG A 21 -9.771 -16.542 -5.202 1.00 0.00 C ATOM 281 O ARG A 21 -10.034 -15.428 -4.796 1.00 0.00 O ATOM 282 CB ARG A 21 -11.067 -18.416 -6.226 1.00 0.00 C ATOM 283 CG ARG A 21 -12.469 -18.399 -6.839 1.00 0.00 C ATOM 284 CD ARG A 21 -12.998 -19.830 -6.940 1.00 0.00 C ATOM 285 NE ARG A 21 -12.812 -20.332 -8.329 1.00 0.00 N ATOM 286 CZ ARG A 21 -11.665 -20.844 -8.690 1.00 0.00 C ATOM 287 NH1 ARG A 21 -11.377 -22.079 -8.382 1.00 0.00 N ATOM 288 NH2 ARG A 21 -10.810 -20.121 -9.358 1.00 0.00 N ATOM 0 H ARG A 21 -9.357 -18.141 -8.043 1.00 0.00 H new ATOM 0 HA ARG A 21 -11.102 -16.364 -6.884 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.483 -19.234 -6.649 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.130 -18.592 -5.152 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -13.138 -17.795 -6.226 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -12.440 -17.940 -7.827 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -12.471 -20.474 -6.236 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -14.054 -19.859 -6.670 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.579 -20.276 -8.999 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.047 -22.644 -7.860 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -10.482 -22.479 -8.663 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -11.036 -19.156 -9.599 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.915 -20.520 -9.640 1.00 0.00 H new ATOM 302 N GLY A 22 -8.964 -17.328 -4.549 1.00 0.00 N ATOM 303 CA GLY A 22 -8.340 -16.868 -3.278 1.00 0.00 C ATOM 304 C GLY A 22 -8.292 -18.028 -2.282 1.00 0.00 C ATOM 305 O GLY A 22 -8.742 -17.915 -1.159 1.00 0.00 O ATOM 0 H GLY A 22 -8.709 -18.271 -4.841 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.333 -16.497 -3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -8.911 -16.039 -2.860 1.00 0.00 H new ATOM 309 N ARG A 23 -7.749 -19.146 -2.684 1.00 0.00 N ATOM 310 CA ARG A 23 -7.673 -20.311 -1.757 1.00 0.00 C ATOM 311 C ARG A 23 -6.219 -20.519 -1.320 1.00 0.00 C ATOM 312 O ARG A 23 -5.307 -20.301 -2.092 1.00 0.00 O ATOM 313 CB ARG A 23 -8.175 -21.569 -2.472 1.00 0.00 C ATOM 314 CG ARG A 23 -9.312 -21.201 -3.429 1.00 0.00 C ATOM 315 CD ARG A 23 -10.580 -20.898 -2.627 1.00 0.00 C ATOM 316 NE ARG A 23 -11.581 -20.240 -3.513 1.00 0.00 N ATOM 317 CZ ARG A 23 -12.185 -19.150 -3.123 1.00 0.00 C ATOM 318 NH1 ARG A 23 -11.544 -18.269 -2.404 1.00 0.00 N ATOM 319 NH2 ARG A 23 -13.428 -18.939 -3.456 1.00 0.00 N ATOM 0 H ARG A 23 -7.356 -19.302 -3.612 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.294 -20.120 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.359 -22.035 -3.024 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.524 -22.299 -1.742 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.032 -20.334 -4.027 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.496 -22.021 -4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.992 -21.819 -2.216 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.344 -20.250 -1.783 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.795 -20.642 -4.426 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.571 -18.432 -2.146 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.017 -17.418 -2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -13.928 -19.625 -4.021 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -13.900 -18.088 -3.151 1.00 0.00 H new ATOM 333 N PRO A 24 -6.046 -20.938 -0.091 1.00 0.00 N ATOM 334 CA PRO A 24 -4.706 -21.184 0.471 1.00 0.00 C ATOM 335 C PRO A 24 -3.998 -22.294 -0.311 1.00 0.00 C ATOM 336 O PRO A 24 -4.544 -22.856 -1.240 1.00 0.00 O ATOM 337 CB PRO A 24 -4.961 -21.623 1.920 1.00 0.00 C ATOM 338 CG PRO A 24 -6.495 -21.637 2.144 1.00 0.00 C ATOM 339 CD PRO A 24 -7.165 -21.194 0.834 1.00 0.00 C ATOM 0 HA PRO A 24 -4.066 -20.303 0.417 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.539 -22.612 2.100 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -4.479 -20.938 2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -6.831 -22.635 2.426 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -6.768 -20.966 2.959 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.829 -21.967 0.448 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.770 -20.299 0.981 1.00 0.00 H new ATOM 347 N CYS A 25 -2.789 -22.614 0.058 1.00 0.00 N ATOM 348 CA CYS A 25 -2.047 -23.687 -0.663 1.00 0.00 C ATOM 349 C CYS A 25 -1.458 -24.667 0.354 1.00 0.00 C ATOM 350 O CYS A 25 -1.219 -24.323 1.495 1.00 0.00 O ATOM 351 CB CYS A 25 -0.918 -23.063 -1.487 1.00 0.00 C ATOM 352 SG CYS A 25 -1.164 -23.447 -3.239 1.00 0.00 S ATOM 0 H CYS A 25 -2.282 -22.179 0.828 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.728 -24.218 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.900 -21.983 -1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.046 -23.446 -1.152 1.00 0.00 H new ATOM 357 N ARG A 26 -1.222 -25.887 -0.048 1.00 0.00 N ATOM 358 CA ARG A 26 -0.649 -26.884 0.899 1.00 0.00 C ATOM 359 C ARG A 26 0.783 -27.227 0.479 1.00 0.00 C ATOM 360 O ARG A 26 1.055 -27.485 -0.677 1.00 0.00 O ATOM 361 CB ARG A 26 -1.503 -28.154 0.881 1.00 0.00 C ATOM 362 CG ARG A 26 -1.597 -28.725 2.296 1.00 0.00 C ATOM 363 CD ARG A 26 -3.065 -28.976 2.650 1.00 0.00 C ATOM 364 NE ARG A 26 -3.775 -29.520 1.459 1.00 0.00 N ATOM 365 CZ ARG A 26 -3.412 -30.665 0.947 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.916 -31.594 1.717 1.00 0.00 N ATOM 367 NH2 ARG A 26 -3.546 -30.879 -0.332 1.00 0.00 N ATOM 0 H ARG A 26 -1.401 -26.235 -0.990 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.641 -26.464 1.905 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.500 -27.930 0.501 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.064 -28.891 0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.032 -29.655 2.362 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.154 -28.031 3.010 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.135 -29.678 3.481 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.536 -28.048 2.976 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.546 -28.997 1.043 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.812 -31.425 2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.632 -32.489 1.318 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.934 -30.152 -0.933 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.262 -31.773 -0.732 1.00 0.00 H new ATOM 381 N CYS A 27 1.699 -27.232 1.408 1.00 0.00 N ATOM 382 CA CYS A 27 3.111 -27.557 1.063 1.00 0.00 C ATOM 383 C CYS A 27 3.608 -28.691 1.962 1.00 0.00 C ATOM 384 O CYS A 27 2.853 -29.281 2.709 1.00 0.00 O ATOM 385 CB CYS A 27 3.986 -26.320 1.273 1.00 0.00 C ATOM 386 SG CYS A 27 3.178 -24.877 0.536 1.00 0.00 S ATOM 0 H CYS A 27 1.530 -27.025 2.392 1.00 0.00 H new ATOM 0 HA CYS A 27 3.167 -27.869 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 27 4.150 -26.154 2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.965 -26.473 0.820 1.00 0.00 H new ATOM 391 N SER A 28 4.875 -29.000 1.896 1.00 0.00 N ATOM 392 CA SER A 28 5.419 -30.096 2.747 1.00 0.00 C ATOM 393 C SER A 28 5.891 -29.517 4.082 1.00 0.00 C ATOM 394 O SER A 28 6.673 -30.121 4.790 1.00 0.00 O ATOM 395 CB SER A 28 6.597 -30.760 2.034 1.00 0.00 C ATOM 396 OG SER A 28 6.306 -30.879 0.649 1.00 0.00 O ATOM 0 H SER A 28 5.556 -28.541 1.290 1.00 0.00 H new ATOM 0 HA SER A 28 4.640 -30.837 2.927 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.502 -30.170 2.177 1.00 0.00 H new ATOM 0 HB3 SER A 28 6.787 -31.744 2.462 1.00 0.00 H new ATOM 0 HG SER A 28 7.062 -31.303 0.191 1.00 0.00 H new ATOM 402 N MET A 29 5.423 -28.351 4.433 1.00 0.00 N ATOM 403 CA MET A 29 5.846 -27.735 5.723 1.00 0.00 C ATOM 404 C MET A 29 7.263 -27.172 5.583 1.00 0.00 C ATOM 405 O MET A 29 7.814 -26.617 6.513 1.00 0.00 O ATOM 406 CB MET A 29 5.825 -28.795 6.825 1.00 0.00 C ATOM 407 CG MET A 29 5.106 -28.238 8.055 1.00 0.00 C ATOM 408 SD MET A 29 3.743 -29.339 8.506 1.00 0.00 S ATOM 409 CE MET A 29 2.919 -29.353 6.895 1.00 0.00 C ATOM 0 H MET A 29 4.766 -27.798 3.883 1.00 0.00 H new ATOM 0 HA MET A 29 5.160 -26.928 5.981 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.319 -29.693 6.471 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.843 -29.084 7.086 1.00 0.00 H new ATOM 0 HG2 MET A 29 5.804 -28.146 8.887 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.726 -27.238 7.846 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.840 -29.405 7.039 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.169 -28.442 6.351 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.251 -30.220 6.324 1.00 0.00 H new ATOM 419 N ILE A 30 7.858 -27.308 4.429 1.00 0.00 N ATOM 420 CA ILE A 30 9.238 -26.779 4.237 1.00 0.00 C ATOM 421 C ILE A 30 9.212 -25.637 3.219 1.00 0.00 C ATOM 422 O ILE A 30 10.233 -25.067 2.887 1.00 0.00 O ATOM 423 CB ILE A 30 10.146 -27.898 3.724 1.00 0.00 C ATOM 424 CG1 ILE A 30 9.343 -28.833 2.818 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.699 -28.690 4.911 1.00 0.00 C ATOM 426 CD1 ILE A 30 10.303 -29.745 2.049 1.00 0.00 C ATOM 0 H ILE A 30 7.449 -27.762 3.612 1.00 0.00 H new ATOM 0 HA ILE A 30 9.619 -26.408 5.188 1.00 0.00 H new ATOM 0 HB ILE A 30 10.971 -27.465 3.159 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.654 -29.432 3.414 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.739 -28.252 2.121 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.346 -29.488 4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.272 -28.025 5.557 1.00 0.00 H new ATOM 0 HG23 ILE A 30 9.873 -29.122 5.476 1.00 0.00 H new ATOM 0 HD11 ILE A 30 9.732 -30.412 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 30 10.974 -29.138 1.441 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.887 -30.336 2.755 1.00 0.00 H new ATOM 438 N GLY A 31 8.056 -25.295 2.721 1.00 0.00 N ATOM 439 CA GLY A 31 7.972 -24.189 1.726 1.00 0.00 C ATOM 440 C GLY A 31 8.505 -24.676 0.377 1.00 0.00 C ATOM 441 O GLY A 31 9.175 -23.954 -0.333 1.00 0.00 O ATOM 0 H GLY A 31 7.166 -25.733 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 31 6.939 -23.856 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.550 -23.331 2.070 1.00 0.00 H new ATOM 445 N THR A 32 8.213 -25.896 0.019 1.00 0.00 N ATOM 446 CA THR A 32 8.703 -26.429 -1.284 1.00 0.00 C ATOM 447 C THR A 32 7.570 -27.180 -1.986 1.00 0.00 C ATOM 448 O THR A 32 6.986 -28.093 -1.439 1.00 0.00 O ATOM 449 CB THR A 32 9.873 -27.385 -1.036 1.00 0.00 C ATOM 450 OG1 THR A 32 9.386 -28.580 -0.440 1.00 0.00 O ATOM 451 CG2 THR A 32 10.887 -26.722 -0.102 1.00 0.00 C ATOM 0 H THR A 32 7.656 -26.547 0.572 1.00 0.00 H new ATOM 0 HA THR A 32 9.036 -25.603 -1.913 1.00 0.00 H new ATOM 0 HB THR A 32 10.357 -27.622 -1.983 1.00 0.00 H new ATOM 0 HG1 THR A 32 8.407 -28.549 -0.397 1.00 0.00 H new ATOM 0 HG21 THR A 32 11.719 -27.403 0.074 1.00 0.00 H new ATOM 0 HG22 THR A 32 11.259 -25.806 -0.560 1.00 0.00 H new ATOM 0 HG23 THR A 32 10.406 -26.484 0.847 1.00 0.00 H new ATOM 459 N ASN A 33 7.256 -26.802 -3.195 1.00 0.00 N ATOM 460 CA ASN A 33 6.161 -27.496 -3.930 1.00 0.00 C ATOM 461 C ASN A 33 4.858 -27.372 -3.136 1.00 0.00 C ATOM 462 O ASN A 33 4.741 -27.873 -2.035 1.00 0.00 O ATOM 463 CB ASN A 33 6.517 -28.973 -4.100 1.00 0.00 C ATOM 464 CG ASN A 33 5.501 -29.639 -5.032 1.00 0.00 C ATOM 465 OD1 ASN A 33 5.629 -29.567 -6.237 1.00 0.00 O ATOM 466 ND2 ASN A 33 4.491 -30.286 -4.519 1.00 0.00 N ATOM 0 H ASN A 33 7.710 -26.044 -3.705 1.00 0.00 H new ATOM 0 HA ASN A 33 6.034 -27.039 -4.911 1.00 0.00 H new ATOM 0 HB2 ASN A 33 7.522 -29.071 -4.511 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.519 -29.472 -3.131 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.808 -30.732 -5.131 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.385 -30.346 -3.506 1.00 0.00 H new ATOM 473 N CYS A 34 3.877 -26.710 -3.686 1.00 0.00 N ATOM 474 CA CYS A 34 2.585 -26.556 -2.961 1.00 0.00 C ATOM 475 C CYS A 34 1.423 -26.806 -3.926 1.00 0.00 C ATOM 476 O CYS A 34 1.611 -26.926 -5.120 1.00 0.00 O ATOM 477 CB CYS A 34 2.483 -25.138 -2.396 1.00 0.00 C ATOM 478 SG CYS A 34 3.916 -24.803 -1.342 1.00 0.00 S ATOM 0 H CYS A 34 3.915 -26.270 -4.605 1.00 0.00 H new ATOM 0 HA CYS A 34 2.539 -27.277 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.439 -24.413 -3.209 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.563 -25.029 -1.822 1.00 0.00 H new ATOM 483 N GLU A 35 0.223 -26.884 -3.417 1.00 0.00 N ATOM 484 CA GLU A 35 -0.949 -27.126 -4.306 1.00 0.00 C ATOM 485 C GLU A 35 -2.152 -26.334 -3.792 1.00 0.00 C ATOM 486 O GLU A 35 -2.597 -26.518 -2.676 1.00 0.00 O ATOM 487 CB GLU A 35 -1.285 -28.619 -4.310 1.00 0.00 C ATOM 488 CG GLU A 35 -0.354 -29.349 -5.280 1.00 0.00 C ATOM 489 CD GLU A 35 0.760 -30.043 -4.494 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.439 -30.813 -3.603 1.00 0.00 O ATOM 491 OE2 GLU A 35 1.914 -29.794 -4.796 1.00 0.00 O ATOM 0 H GLU A 35 0.004 -26.791 -2.425 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.709 -26.804 -5.319 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.176 -29.030 -3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.324 -28.768 -4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -0.916 -30.082 -5.858 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.074 -28.642 -5.991 1.00 0.00 H new ATOM 498 N CYS A 36 -2.683 -25.453 -4.596 1.00 0.00 N ATOM 499 CA CYS A 36 -3.857 -24.650 -4.151 1.00 0.00 C ATOM 500 C CYS A 36 -5.018 -25.587 -3.814 1.00 0.00 C ATOM 501 O CYS A 36 -5.523 -26.296 -4.662 1.00 0.00 O ATOM 502 CB CYS A 36 -4.281 -23.699 -5.273 1.00 0.00 C ATOM 503 SG CYS A 36 -5.840 -22.896 -4.823 1.00 0.00 S ATOM 0 H CYS A 36 -2.355 -25.255 -5.541 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.586 -24.072 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.508 -22.949 -5.441 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.399 -24.250 -6.206 1.00 0.00 H new ATOM 508 N THR A 37 -5.446 -25.596 -2.582 1.00 0.00 N ATOM 509 CA THR A 37 -6.575 -26.489 -2.194 1.00 0.00 C ATOM 510 C THR A 37 -7.894 -25.708 -2.293 1.00 0.00 C ATOM 511 O THR A 37 -7.986 -24.598 -1.806 1.00 0.00 O ATOM 512 CB THR A 37 -6.374 -26.968 -0.754 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.137 -26.471 -0.260 1.00 0.00 O ATOM 514 CG2 THR A 37 -6.361 -28.497 -0.721 1.00 0.00 C ATOM 0 H THR A 37 -5.064 -25.025 -1.828 1.00 0.00 H new ATOM 0 HA THR A 37 -6.607 -27.350 -2.862 1.00 0.00 H new ATOM 0 HB THR A 37 -7.189 -26.600 -0.131 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.007 -26.775 0.663 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.218 -28.838 0.304 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.309 -28.877 -1.101 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.546 -28.867 -1.343 1.00 0.00 H new ATOM 522 N PRO A 38 -8.877 -26.309 -2.918 1.00 0.00 N ATOM 523 CA PRO A 38 -10.198 -25.676 -3.087 1.00 0.00 C ATOM 524 C PRO A 38 -10.843 -25.422 -1.723 1.00 0.00 C ATOM 525 O PRO A 38 -10.242 -25.640 -0.689 1.00 0.00 O ATOM 526 CB PRO A 38 -11.022 -26.691 -3.891 1.00 0.00 C ATOM 527 CG PRO A 38 -10.125 -27.930 -4.145 1.00 0.00 C ATOM 528 CD PRO A 38 -8.755 -27.655 -3.508 1.00 0.00 C ATOM 0 HA PRO A 38 -10.133 -24.711 -3.590 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.920 -26.975 -3.342 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.349 -26.256 -4.835 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.575 -28.823 -3.712 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.020 -28.113 -5.214 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.515 -28.399 -2.749 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -7.959 -27.690 -4.252 1.00 0.00 H new ATOM 536 N ARG A 39 -12.065 -24.962 -1.711 1.00 0.00 N ATOM 537 CA ARG A 39 -12.749 -24.695 -0.414 1.00 0.00 C ATOM 538 C ARG A 39 -13.345 -25.997 0.124 1.00 0.00 C ATOM 539 O ARG A 39 -14.188 -26.610 -0.499 1.00 0.00 O ATOM 540 CB ARG A 39 -13.868 -23.674 -0.630 1.00 0.00 C ATOM 541 CG ARG A 39 -13.340 -22.505 -1.463 1.00 0.00 C ATOM 542 CD ARG A 39 -14.487 -21.895 -2.272 1.00 0.00 C ATOM 543 NE ARG A 39 -15.471 -21.268 -1.344 1.00 0.00 N ATOM 544 CZ ARG A 39 -16.729 -21.194 -1.681 1.00 0.00 C ATOM 545 NH1 ARG A 39 -17.064 -20.764 -2.867 1.00 0.00 N ATOM 546 NH2 ARG A 39 -17.653 -21.552 -0.832 1.00 0.00 N ATOM 0 H ARG A 39 -12.619 -24.760 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 39 -12.029 -24.300 0.303 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -14.710 -24.144 -1.137 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -14.235 -23.313 0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.899 -21.751 -0.812 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -12.551 -22.849 -2.132 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -14.100 -21.150 -2.967 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -14.974 -22.665 -2.870 1.00 0.00 H new ATOM 0 HE ARG A 39 -15.161 -20.897 -0.446 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -16.342 -20.485 -3.531 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -18.048 -20.707 -3.130 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -17.391 -21.889 0.094 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -18.637 -21.494 -1.095 1.00 0.00 H new ATOM 560 N LEU A 40 -12.912 -26.427 1.278 1.00 0.00 N ATOM 561 CA LEU A 40 -13.455 -27.689 1.853 1.00 0.00 C ATOM 562 C LEU A 40 -12.881 -27.901 3.254 1.00 0.00 C ATOM 563 O LEU A 40 -13.590 -27.862 4.239 1.00 0.00 O ATOM 564 CB LEU A 40 -13.064 -28.867 0.957 1.00 0.00 C ATOM 565 CG LEU A 40 -14.256 -29.815 0.811 1.00 0.00 C ATOM 566 CD1 LEU A 40 -14.303 -30.355 -0.620 1.00 0.00 C ATOM 567 CD2 LEU A 40 -14.105 -30.979 1.791 1.00 0.00 C ATOM 0 H LEU A 40 -12.206 -25.959 1.846 1.00 0.00 H new ATOM 0 HA LEU A 40 -14.541 -27.623 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -12.752 -28.505 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -12.214 -29.398 1.386 1.00 0.00 H new ATOM 0 HG LEU A 40 -15.179 -29.276 1.028 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -15.152 -31.031 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.410 -29.525 -1.319 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.381 -30.894 -0.836 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -14.954 -31.655 1.687 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -13.183 -31.519 1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -14.070 -30.594 2.810 1.00 0.00 H new ATOM 579 N ILE A 41 -11.603 -28.127 3.346 1.00 0.00 N ATOM 580 CA ILE A 41 -10.977 -28.342 4.681 1.00 0.00 C ATOM 581 C ILE A 41 -11.594 -29.579 5.337 1.00 0.00 C ATOM 582 O ILE A 41 -12.738 -29.571 5.748 1.00 0.00 O ATOM 583 CB ILE A 41 -11.221 -27.115 5.564 1.00 0.00 C ATOM 584 CG1 ILE A 41 -10.335 -25.962 5.092 1.00 0.00 C ATOM 585 CG2 ILE A 41 -10.879 -27.454 7.018 1.00 0.00 C ATOM 586 CD1 ILE A 41 -11.161 -24.999 4.237 1.00 0.00 C ATOM 0 H ILE A 41 -10.962 -28.173 2.554 1.00 0.00 H new ATOM 0 HA ILE A 41 -9.904 -28.492 4.561 1.00 0.00 H new ATOM 0 HB ILE A 41 -12.269 -26.823 5.494 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -9.917 -25.436 5.950 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -9.495 -26.348 4.515 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -11.053 -26.580 7.646 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -11.509 -28.276 7.358 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -9.831 -27.747 7.086 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -10.529 -24.177 3.901 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -11.557 -25.530 3.371 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -11.986 -24.603 4.829 1.00 0.00 H new ATOM 598 N MET A 42 -10.847 -30.645 5.436 1.00 0.00 N ATOM 599 CA MET A 42 -11.392 -31.882 6.063 1.00 0.00 C ATOM 600 C MET A 42 -10.258 -32.890 6.269 1.00 0.00 C ATOM 601 O MET A 42 -9.097 -32.535 6.299 1.00 0.00 O ATOM 602 CB MET A 42 -12.456 -32.490 5.149 1.00 0.00 C ATOM 603 CG MET A 42 -13.799 -32.524 5.881 1.00 0.00 C ATOM 604 SD MET A 42 -14.630 -34.096 5.543 1.00 0.00 S ATOM 605 CE MET A 42 -15.284 -34.371 7.208 1.00 0.00 C ATOM 0 H MET A 42 -9.883 -30.712 5.110 1.00 0.00 H new ATOM 0 HA MET A 42 -11.839 -31.636 7.026 1.00 0.00 H new ATOM 0 HB2 MET A 42 -12.543 -31.903 4.234 1.00 0.00 H new ATOM 0 HB3 MET A 42 -12.165 -33.498 4.855 1.00 0.00 H new ATOM 0 HG2 MET A 42 -13.644 -32.405 6.953 1.00 0.00 H new ATOM 0 HG3 MET A 42 -14.424 -31.692 5.555 1.00 0.00 H new ATOM 0 HE1 MET A 42 -15.844 -35.306 7.229 1.00 0.00 H new ATOM 0 HE2 MET A 42 -14.459 -34.426 7.918 1.00 0.00 H new ATOM 0 HE3 MET A 42 -15.943 -33.547 7.481 1.00 0.00 H new ATOM 615 N GLU A 43 -10.587 -34.146 6.409 1.00 0.00 N ATOM 616 CA GLU A 43 -9.529 -35.175 6.612 1.00 0.00 C ATOM 617 C GLU A 43 -8.374 -34.915 5.643 1.00 0.00 C ATOM 618 O GLU A 43 -8.495 -34.149 4.708 1.00 0.00 O ATOM 619 CB GLU A 43 -10.112 -36.565 6.351 1.00 0.00 C ATOM 620 CG GLU A 43 -10.781 -36.587 4.976 1.00 0.00 C ATOM 621 CD GLU A 43 -12.261 -36.943 5.135 1.00 0.00 C ATOM 622 OE1 GLU A 43 -12.767 -36.807 6.237 1.00 0.00 O ATOM 623 OE2 GLU A 43 -12.862 -37.347 4.153 1.00 0.00 O ATOM 0 H GLU A 43 -11.542 -34.503 6.391 1.00 0.00 H new ATOM 0 HA GLU A 43 -9.162 -35.123 7.637 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -9.323 -37.316 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -10.837 -36.818 7.124 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.680 -35.614 4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.288 -37.315 4.331 1.00 0.00 H new ATOM 630 N GLY A 44 -7.252 -35.549 5.856 1.00 0.00 N ATOM 631 CA GLY A 44 -6.093 -35.338 4.946 1.00 0.00 C ATOM 632 C GLY A 44 -5.814 -36.624 4.165 1.00 0.00 C ATOM 633 O GLY A 44 -5.344 -36.593 3.046 1.00 0.00 O ATOM 0 H GLY A 44 -7.090 -36.204 6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.303 -34.520 4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.213 -35.052 5.522 1.00 0.00 H new ATOM 637 N LEU A 45 -6.100 -37.756 4.749 1.00 0.00 N ATOM 638 CA LEU A 45 -5.852 -39.043 4.041 1.00 0.00 C ATOM 639 C LEU A 45 -4.356 -39.184 3.752 1.00 0.00 C ATOM 640 O LEU A 45 -3.527 -38.606 4.426 1.00 0.00 O ATOM 641 CB LEU A 45 -6.629 -39.058 2.723 1.00 0.00 C ATOM 642 CG LEU A 45 -7.482 -40.327 2.648 1.00 0.00 C ATOM 643 CD1 LEU A 45 -8.765 -40.126 3.457 1.00 0.00 C ATOM 644 CD2 LEU A 45 -7.838 -40.616 1.188 1.00 0.00 C ATOM 0 H LEU A 45 -6.495 -37.845 5.685 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.182 -39.872 4.667 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -7.264 -38.175 2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.938 -39.021 1.881 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.922 -41.167 3.058 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -9.373 -41.029 3.404 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.511 -39.920 4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.326 -39.286 3.047 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.445 -41.519 1.134 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.399 -39.776 0.777 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.924 -40.758 0.612 1.00 0.00 H new ATOM 656 N SER A 46 -4.004 -39.950 2.756 1.00 0.00 N ATOM 657 CA SER A 46 -2.561 -40.128 2.428 1.00 0.00 C ATOM 658 C SER A 46 -2.248 -39.423 1.106 1.00 0.00 C ATOM 659 O SER A 46 -2.371 -39.995 0.042 1.00 0.00 O ATOM 660 CB SER A 46 -2.248 -41.619 2.296 1.00 0.00 C ATOM 661 OG SER A 46 -2.252 -42.220 3.583 1.00 0.00 O ATOM 0 H SER A 46 -4.652 -40.460 2.156 1.00 0.00 H new ATOM 0 HA SER A 46 -1.952 -39.698 3.223 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.987 -42.101 1.656 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.276 -41.757 1.822 1.00 0.00 H new ATOM 0 HG SER A 46 -2.053 -43.176 3.498 1.00 0.00 H new ATOM 667 N PHE A 47 -1.844 -38.184 1.165 1.00 0.00 N ATOM 668 CA PHE A 47 -1.524 -37.445 -0.087 1.00 0.00 C ATOM 669 C PHE A 47 -0.047 -37.047 -0.080 1.00 0.00 C ATOM 670 O PHE A 47 0.302 -35.911 -0.337 1.00 0.00 O ATOM 671 CB PHE A 47 -2.391 -36.187 -0.174 1.00 0.00 C ATOM 672 CG PHE A 47 -3.562 -36.440 -1.126 1.00 0.00 C ATOM 673 CD1 PHE A 47 -3.419 -36.231 -2.485 1.00 0.00 C ATOM 674 CD2 PHE A 47 -4.778 -36.883 -0.638 1.00 0.00 C ATOM 675 CE1 PHE A 47 -4.474 -36.462 -3.343 1.00 0.00 C ATOM 676 CE2 PHE A 47 -5.834 -37.113 -1.497 1.00 0.00 C ATOM 677 CZ PHE A 47 -5.681 -36.902 -2.849 1.00 0.00 C ATOM 0 H PHE A 47 -1.722 -37.652 2.027 1.00 0.00 H new ATOM 0 HA PHE A 47 -1.725 -38.084 -0.947 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -2.763 -35.920 0.815 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -1.795 -35.346 -0.528 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.475 -35.884 -2.878 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -4.902 -37.050 0.422 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.353 -36.297 -4.403 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -6.781 -37.459 -1.108 1.00 0.00 H new ATOM 0 HZ PHE A 47 -6.507 -37.082 -3.521 1.00 0.00 H new ATOM 687 N ALA A 48 0.825 -37.973 0.212 1.00 0.00 N ATOM 688 CA ALA A 48 2.279 -37.648 0.236 1.00 0.00 C ATOM 689 C ALA A 48 2.964 -38.289 -0.972 1.00 0.00 C ATOM 690 O ALA A 48 2.919 -39.504 -1.078 1.00 0.00 O ATOM 691 CB ALA A 48 2.901 -38.191 1.523 1.00 0.00 C ATOM 692 OXT ALA A 48 3.522 -37.554 -1.771 1.00 0.00 O ATOM 0 H ALA A 48 0.593 -38.941 0.435 1.00 0.00 H new ATOM 0 HA ALA A 48 2.411 -36.567 0.197 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.965 -37.954 1.541 1.00 0.00 H new ATOM 0 HB2 ALA A 48 2.412 -37.735 2.384 1.00 0.00 H new ATOM 0 HB3 ALA A 48 2.770 -39.272 1.562 1.00 0.00 H new TER 698 ALA A 48