USER MOD reduce.3.24.130724 H: found=0, std=0, add=309, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 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 ILE N :NH3+ 139:sc= -2.41 (180deg=-5.02!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 100:sc= 1.25 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.209) USER MOD Single : A 18 GLN : amide:sc= -0.484 X(o=-0.48,f=-0.48) USER MOD Single : A 21 SER OG : rot 71:sc= 0.289 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.00646) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.331 X(o=-0.33,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 150:sc= -0.201 (180deg=-1.03) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.499 16.019 -2.826 1.00 0.00 N ATOM 2 CA ILE A 1 -0.651 14.794 -2.736 1.00 0.00 C ATOM 3 C ILE A 1 -1.366 13.603 -3.380 1.00 0.00 C ATOM 4 O ILE A 1 -1.737 12.663 -2.706 1.00 0.00 O ATOM 5 CB ILE A 1 -0.455 14.550 -1.242 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.793 14.718 -0.519 1.00 0.00 C ATOM 7 CG2 ILE A 1 0.556 15.554 -0.687 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.701 14.090 0.873 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.441 16.548 -1.932 1.00 0.00 H new ATOM 0 H2 ILE A 1 -1.161 16.618 -3.606 1.00 0.00 H new ATOM 0 H3 ILE A 1 -2.487 15.745 -3.003 1.00 0.00 H new ATOM 0 HA ILE A 1 0.298 14.916 -3.257 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.082 13.538 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -2.044 15.775 -0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.590 14.244 -1.092 1.00 0.00 H new ATOM 0 HG21 ILE A 1 0.695 15.379 0.380 1.00 0.00 H new ATOM 0 HG22 ILE A 1 1.509 15.433 -1.202 1.00 0.00 H new ATOM 0 HG23 ILE A 1 0.186 16.567 -0.843 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.653 14.209 1.389 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.469 13.029 0.779 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.915 14.584 1.444 1.00 0.00 H new ATOM 20 N PRO A 2 -1.535 13.689 -4.668 1.00 0.00 N ATOM 21 CA PRO A 2 -2.213 12.608 -5.424 1.00 0.00 C ATOM 22 C PRO A 2 -1.269 11.418 -5.625 1.00 0.00 C ATOM 23 O PRO A 2 -1.115 10.916 -6.721 1.00 0.00 O ATOM 24 CB PRO A 2 -2.545 13.264 -6.759 1.00 0.00 C ATOM 25 CG PRO A 2 -1.547 14.371 -6.916 1.00 0.00 C ATOM 26 CD PRO A 2 -1.115 14.794 -5.534 1.00 0.00 C ATOM 0 HA PRO A 2 -3.092 12.215 -4.913 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.471 12.548 -7.578 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.564 13.650 -6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.690 14.034 -7.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.988 15.211 -7.453 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -0.037 14.950 -5.485 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.587 15.731 -5.239 1.00 0.00 H new ATOM 34 N TYR A 3 -0.637 10.961 -4.578 1.00 0.00 N ATOM 35 CA TYR A 3 0.293 9.805 -4.717 1.00 0.00 C ATOM 36 C TYR A 3 -0.055 8.721 -3.696 1.00 0.00 C ATOM 37 O TYR A 3 -0.876 8.918 -2.821 1.00 0.00 O ATOM 38 CB TYR A 3 1.682 10.377 -4.436 1.00 0.00 C ATOM 39 CG TYR A 3 2.735 9.454 -5.002 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.678 9.068 -6.347 1.00 0.00 C ATOM 41 CD2 TYR A 3 3.771 8.987 -4.183 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.658 8.214 -6.872 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.749 8.135 -4.708 1.00 0.00 C ATOM 44 CZ TYR A 3 4.693 7.748 -6.052 1.00 0.00 C ATOM 45 OH TYR A 3 5.659 6.908 -6.568 1.00 0.00 O ATOM 0 H TYR A 3 -0.724 11.338 -3.634 1.00 0.00 H new ATOM 0 HA TYR A 3 0.233 9.344 -5.703 1.00 0.00 H new ATOM 0 HB2 TYR A 3 1.775 11.368 -4.881 1.00 0.00 H new ATOM 0 HB3 TYR A 3 1.827 10.495 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.880 9.428 -6.979 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.815 9.285 -3.146 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.615 7.915 -7.909 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.548 7.776 -4.076 1.00 0.00 H new ATOM 0 HH TYR A 3 6.303 6.680 -5.866 1.00 0.00 H new ATOM 55 N CYS A 4 0.562 7.577 -3.801 1.00 0.00 N ATOM 56 CA CYS A 4 0.267 6.479 -2.838 1.00 0.00 C ATOM 57 C CYS A 4 1.147 6.617 -1.591 1.00 0.00 C ATOM 58 O CYS A 4 0.657 6.761 -0.488 1.00 0.00 O ATOM 59 CB CYS A 4 0.600 5.196 -3.596 1.00 0.00 C ATOM 60 SG CYS A 4 -0.231 3.798 -2.807 1.00 0.00 S ATOM 0 H CYS A 4 1.258 7.355 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.767 6.493 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.283 5.282 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.678 5.035 -3.604 1.00 0.00 H new ATOM 65 N GLY A 5 2.441 6.575 -1.758 1.00 0.00 N ATOM 66 CA GLY A 5 3.353 6.704 -0.583 1.00 0.00 C ATOM 67 C GLY A 5 4.797 6.463 -1.031 1.00 0.00 C ATOM 68 O GLY A 5 5.065 6.248 -2.197 1.00 0.00 O ATOM 0 H GLY A 5 2.907 6.457 -2.657 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.258 7.696 -0.142 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.075 5.985 0.188 1.00 0.00 H new ATOM 72 N GLN A 6 5.730 6.499 -0.117 1.00 0.00 N ATOM 73 CA GLN A 6 7.156 6.273 -0.498 1.00 0.00 C ATOM 74 C GLN A 6 7.533 4.799 -0.315 1.00 0.00 C ATOM 75 O GLN A 6 8.542 4.342 -0.811 1.00 0.00 O ATOM 76 CB GLN A 6 7.969 7.153 0.454 1.00 0.00 C ATOM 77 CG GLN A 6 9.339 7.440 -0.162 1.00 0.00 C ATOM 78 CD GLN A 6 9.702 8.910 0.061 1.00 0.00 C ATOM 79 OE1 GLN A 6 9.225 9.778 -0.642 1.00 0.00 O ATOM 80 NE2 GLN A 6 10.534 9.228 1.015 1.00 0.00 N ATOM 0 H GLN A 6 5.568 6.675 0.875 1.00 0.00 H new ATOM 0 HA GLN A 6 7.342 6.520 -1.543 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.441 8.087 0.643 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.088 6.654 1.416 1.00 0.00 H new ATOM 0 HG2 GLN A 6 10.094 6.796 0.288 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.324 7.216 -1.229 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.935 8.500 1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.783 10.205 1.170 1.00 0.00 H new ATOM 89 N THR A 7 6.731 4.052 0.394 1.00 0.00 N ATOM 90 CA THR A 7 7.050 2.609 0.605 1.00 0.00 C ATOM 91 C THR A 7 5.781 1.762 0.471 1.00 0.00 C ATOM 92 O THR A 7 4.723 2.133 0.940 1.00 0.00 O ATOM 93 CB THR A 7 7.600 2.528 2.030 1.00 0.00 C ATOM 94 OG1 THR A 7 6.672 3.121 2.927 1.00 0.00 O ATOM 95 CG2 THR A 7 8.935 3.270 2.109 1.00 0.00 C ATOM 0 H THR A 7 5.871 4.376 0.836 1.00 0.00 H new ATOM 0 HA THR A 7 7.763 2.232 -0.129 1.00 0.00 H new ATOM 0 HB THR A 7 7.753 1.484 2.302 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.021 3.069 3.841 1.00 0.00 H new ATOM 0 HG21 THR A 7 9.325 3.211 3.125 1.00 0.00 H new ATOM 0 HG22 THR A 7 9.646 2.814 1.421 1.00 0.00 H new ATOM 0 HG23 THR A 7 8.787 4.315 1.838 1.00 0.00 H new ATOM 103 N GLY A 8 5.879 0.627 -0.166 1.00 0.00 N ATOM 104 CA GLY A 8 4.679 -0.243 -0.331 1.00 0.00 C ATOM 105 C GLY A 8 3.904 -0.302 0.984 1.00 0.00 C ATOM 106 O GLY A 8 2.691 -0.224 1.007 1.00 0.00 O ATOM 0 H GLY A 8 6.738 0.264 -0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.041 0.147 -1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.983 -1.246 -0.631 1.00 0.00 H new ATOM 110 N ALA A 9 4.593 -0.438 2.084 1.00 0.00 N ATOM 111 CA ALA A 9 3.895 -0.502 3.401 1.00 0.00 C ATOM 112 C ALA A 9 2.836 0.602 3.495 1.00 0.00 C ATOM 113 O ALA A 9 1.688 0.351 3.803 1.00 0.00 O ATOM 114 CB ALA A 9 4.995 -0.279 4.439 1.00 0.00 C ATOM 0 H ALA A 9 5.610 -0.508 2.128 1.00 0.00 H new ATOM 0 HA ALA A 9 3.377 -1.450 3.550 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.563 -0.311 5.439 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.749 -1.060 4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.458 0.694 4.275 1.00 0.00 H new ATOM 120 N GLU A 10 3.216 1.822 3.231 1.00 0.00 N ATOM 121 CA GLU A 10 2.239 2.948 3.306 1.00 0.00 C ATOM 122 C GLU A 10 0.955 2.601 2.550 1.00 0.00 C ATOM 123 O GLU A 10 -0.139 2.773 3.048 1.00 0.00 O ATOM 124 CB GLU A 10 2.942 4.125 2.627 1.00 0.00 C ATOM 125 CG GLU A 10 3.937 4.761 3.598 1.00 0.00 C ATOM 126 CD GLU A 10 3.178 5.577 4.647 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.264 6.290 4.266 1.00 0.00 O ATOM 128 OE2 GLU A 10 3.523 5.475 5.812 1.00 0.00 O ATOM 0 H GLU A 10 4.164 2.090 2.966 1.00 0.00 H new ATOM 0 HA GLU A 10 1.953 3.168 4.334 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.461 3.783 1.731 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.208 4.864 2.308 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.532 3.988 4.084 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.631 5.403 3.055 1.00 0.00 H new ATOM 135 N CYS A 11 1.083 2.130 1.341 1.00 0.00 N ATOM 136 CA CYS A 11 -0.125 1.788 0.537 1.00 0.00 C ATOM 137 C CYS A 11 -0.793 0.516 1.061 1.00 0.00 C ATOM 138 O CYS A 11 -2.003 0.425 1.131 1.00 0.00 O ATOM 139 CB CYS A 11 0.399 1.564 -0.879 1.00 0.00 C ATOM 140 SG CYS A 11 1.134 3.096 -1.497 1.00 0.00 S ATOM 0 H CYS A 11 1.974 1.966 0.873 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.878 2.575 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.140 0.765 -0.882 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.413 1.248 -1.533 1.00 0.00 H new ATOM 145 N TYR A 12 -0.023 -0.473 1.415 1.00 0.00 N ATOM 146 CA TYR A 12 -0.634 -1.736 1.913 1.00 0.00 C ATOM 147 C TYR A 12 -1.666 -1.447 3.008 1.00 0.00 C ATOM 148 O TYR A 12 -2.544 -2.241 3.269 1.00 0.00 O ATOM 149 CB TYR A 12 0.529 -2.570 2.449 1.00 0.00 C ATOM 150 CG TYR A 12 0.095 -4.013 2.603 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.869 -4.366 3.557 1.00 0.00 C ATOM 152 CD2 TYR A 12 0.662 -4.999 1.792 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.261 -5.703 3.696 1.00 0.00 C ATOM 154 CE2 TYR A 12 0.270 -6.335 1.929 1.00 0.00 C ATOM 155 CZ TYR A 12 -0.692 -6.688 2.880 1.00 0.00 C ATOM 156 OH TYR A 12 -1.079 -8.004 3.018 1.00 0.00 O ATOM 0 H TYR A 12 0.996 -0.463 1.382 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.170 -2.265 1.125 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.378 -2.506 1.769 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.860 -2.175 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.310 -3.606 4.185 1.00 0.00 H new ATOM 0 HD2 TYR A 12 1.406 -4.729 1.057 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -2.002 -5.974 4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 12 0.711 -7.094 1.300 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.731 -8.228 2.322 1.00 0.00 H new ATOM 166 N SER A 13 -1.578 -0.314 3.645 1.00 0.00 N ATOM 167 CA SER A 13 -2.566 0.012 4.716 1.00 0.00 C ATOM 168 C SER A 13 -3.837 0.619 4.108 1.00 0.00 C ATOM 169 O SER A 13 -4.921 0.469 4.637 1.00 0.00 O ATOM 170 CB SER A 13 -1.859 1.031 5.609 1.00 0.00 C ATOM 171 OG SER A 13 -1.217 0.351 6.680 1.00 0.00 O ATOM 0 H SER A 13 -0.869 0.399 3.473 1.00 0.00 H new ATOM 0 HA SER A 13 -2.876 -0.873 5.271 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.127 1.594 5.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.578 1.751 5.999 1.00 0.00 H new ATOM 0 HG SER A 13 -0.761 1.001 7.254 1.00 0.00 H new ATOM 177 N TRP A 14 -3.713 1.309 3.007 1.00 0.00 N ATOM 178 CA TRP A 14 -4.915 1.931 2.373 1.00 0.00 C ATOM 179 C TRP A 14 -5.625 0.927 1.455 1.00 0.00 C ATOM 180 O TRP A 14 -6.822 0.990 1.257 1.00 0.00 O ATOM 181 CB TRP A 14 -4.358 3.103 1.561 1.00 0.00 C ATOM 182 CG TRP A 14 -5.389 3.576 0.587 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.425 4.394 0.888 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.501 3.279 -0.835 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.166 4.616 -0.259 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.637 3.950 -1.346 1.00 0.00 C ATOM 187 CE3 TRP A 14 -4.736 2.499 -1.721 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.000 3.851 -2.691 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.100 2.398 -3.074 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.229 3.073 -3.558 1.00 0.00 C ATOM 0 H TRP A 14 -2.833 1.470 2.518 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.653 2.250 3.110 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -4.073 3.917 2.228 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.457 2.795 1.031 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -6.638 4.806 1.863 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -8.001 5.200 -0.297 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -3.864 1.975 -1.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.871 4.373 -3.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -4.506 1.796 -3.746 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -6.502 2.992 -4.600 1.00 0.00 H new ATOM 201 N CYS A 15 -4.893 0.009 0.885 1.00 0.00 N ATOM 202 CA CYS A 15 -5.516 -0.993 -0.031 1.00 0.00 C ATOM 203 C CYS A 15 -6.465 -1.922 0.732 1.00 0.00 C ATOM 204 O CYS A 15 -7.484 -2.341 0.217 1.00 0.00 O ATOM 205 CB CYS A 15 -4.340 -1.785 -0.594 1.00 0.00 C ATOM 206 SG CYS A 15 -3.526 -2.672 0.753 1.00 0.00 S ATOM 0 H CYS A 15 -3.886 -0.092 1.014 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.112 -0.516 -0.809 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.688 -2.488 -1.351 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.634 -1.114 -1.083 1.00 0.00 H new ATOM 211 N ILE A 16 -6.136 -2.261 1.947 1.00 0.00 N ATOM 212 CA ILE A 16 -7.016 -3.176 2.731 1.00 0.00 C ATOM 213 C ILE A 16 -8.335 -2.487 3.087 1.00 0.00 C ATOM 214 O ILE A 16 -9.301 -3.126 3.455 1.00 0.00 O ATOM 215 CB ILE A 16 -6.225 -3.499 3.988 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.927 -4.200 3.581 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.056 -4.420 4.884 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.343 -4.941 4.780 1.00 0.00 C ATOM 0 H ILE A 16 -5.296 -1.945 2.432 1.00 0.00 H new ATOM 0 HA ILE A 16 -7.277 -4.072 2.168 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.993 -2.585 4.535 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -5.120 -4.900 2.768 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -4.209 -3.469 3.209 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.492 -4.654 5.787 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.986 -3.921 5.156 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -7.282 -5.342 4.348 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.419 -5.439 4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.134 -4.231 5.580 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.059 -5.684 5.132 1.00 0.00 H new ATOM 230 N LYS A 17 -8.387 -1.189 2.982 1.00 0.00 N ATOM 231 CA LYS A 17 -9.643 -0.469 3.318 1.00 0.00 C ATOM 232 C LYS A 17 -10.773 -0.918 2.386 1.00 0.00 C ATOM 233 O LYS A 17 -11.938 -0.752 2.684 1.00 0.00 O ATOM 234 CB LYS A 17 -9.311 1.006 3.102 1.00 0.00 C ATOM 235 CG LYS A 17 -10.491 1.861 3.552 1.00 0.00 C ATOM 236 CD LYS A 17 -9.984 3.040 4.386 1.00 0.00 C ATOM 237 CE LYS A 17 -10.545 2.941 5.805 1.00 0.00 C ATOM 238 NZ LYS A 17 -9.860 1.764 6.410 1.00 0.00 N ATOM 0 H LYS A 17 -7.614 -0.597 2.678 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.982 -0.665 4.335 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.417 1.275 3.664 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.094 1.191 2.050 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.040 2.226 2.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -11.186 1.260 4.139 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.894 3.037 4.414 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.289 3.981 3.928 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.344 3.849 6.373 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.626 2.805 5.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -9.919 1.823 7.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -10.321 0.890 6.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -8.861 1.756 6.120 1.00 0.00 H new ATOM 252 N GLN A 18 -10.435 -1.492 1.262 1.00 0.00 N ATOM 253 CA GLN A 18 -11.492 -1.957 0.318 1.00 0.00 C ATOM 254 C GLN A 18 -12.235 -3.157 0.910 1.00 0.00 C ATOM 255 O GLN A 18 -13.312 -3.509 0.473 1.00 0.00 O ATOM 256 CB GLN A 18 -10.741 -2.354 -0.954 1.00 0.00 C ATOM 257 CG GLN A 18 -10.125 -1.107 -1.598 1.00 0.00 C ATOM 258 CD GLN A 18 -11.160 0.021 -1.629 1.00 0.00 C ATOM 259 OE1 GLN A 18 -12.129 -0.047 -2.358 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.994 1.063 -0.861 1.00 0.00 N ATOM 0 H GLN A 18 -9.476 -1.658 0.958 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.241 -1.190 0.121 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.960 -3.077 -0.717 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.422 -2.839 -1.654 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.246 -0.792 -1.036 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.791 -1.336 -2.610 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.180 1.121 -0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.678 1.820 -0.873 1.00 0.00 H new ATOM 269 N ASP A 19 -11.667 -3.775 1.916 1.00 0.00 N ATOM 270 CA ASP A 19 -12.330 -4.948 2.572 1.00 0.00 C ATOM 271 C ASP A 19 -12.235 -6.216 1.714 1.00 0.00 C ATOM 272 O ASP A 19 -13.234 -6.831 1.398 1.00 0.00 O ATOM 273 CB ASP A 19 -13.794 -4.540 2.749 1.00 0.00 C ATOM 274 CG ASP A 19 -14.242 -4.847 4.179 1.00 0.00 C ATOM 275 OD1 ASP A 19 -13.998 -5.955 4.628 1.00 0.00 O ATOM 276 OD2 ASP A 19 -14.820 -3.971 4.799 1.00 0.00 O ATOM 0 H ASP A 19 -10.765 -3.516 2.315 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.844 -5.187 3.518 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.914 -3.477 2.540 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -14.421 -5.078 2.037 1.00 0.00 H new ATOM 281 N LEU A 20 -11.048 -6.634 1.359 1.00 0.00 N ATOM 282 CA LEU A 20 -10.918 -7.887 0.552 1.00 0.00 C ATOM 283 C LEU A 20 -10.210 -8.964 1.381 1.00 0.00 C ATOM 284 O LEU A 20 -10.768 -10.001 1.678 1.00 0.00 O ATOM 285 CB LEU A 20 -10.066 -7.533 -0.673 1.00 0.00 C ATOM 286 CG LEU A 20 -10.362 -6.110 -1.154 1.00 0.00 C ATOM 287 CD1 LEU A 20 -9.869 -5.952 -2.592 1.00 0.00 C ATOM 288 CD2 LEU A 20 -11.870 -5.846 -1.106 1.00 0.00 C ATOM 0 H LEU A 20 -10.170 -6.169 1.589 1.00 0.00 H new ATOM 0 HA LEU A 20 -11.895 -8.271 0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.009 -7.624 -0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.266 -8.242 -1.477 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.852 -5.398 -0.506 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.078 -4.940 -2.939 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -8.795 -6.135 -2.631 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.382 -6.669 -3.233 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.073 -4.832 -1.450 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.385 -6.558 -1.752 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.227 -5.961 -0.083 1.00 0.00 H new ATOM 300 N SER A 21 -8.979 -8.722 1.756 1.00 0.00 N ATOM 301 CA SER A 21 -8.229 -9.728 2.566 1.00 0.00 C ATOM 302 C SER A 21 -6.755 -9.326 2.678 1.00 0.00 C ATOM 303 O SER A 21 -6.318 -8.361 2.084 1.00 0.00 O ATOM 304 CB SER A 21 -8.364 -11.040 1.794 1.00 0.00 C ATOM 305 OG SER A 21 -9.087 -11.975 2.583 1.00 0.00 O ATOM 0 H SER A 21 -8.462 -7.871 1.536 1.00 0.00 H new ATOM 0 HA SER A 21 -8.616 -9.809 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.879 -10.868 0.849 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.378 -11.436 1.552 1.00 0.00 H new ATOM 0 HG SER A 21 -10.028 -11.705 2.630 1.00 0.00 H new ATOM 311 N LYS A 22 -5.983 -10.061 3.431 1.00 0.00 N ATOM 312 CA LYS A 22 -4.537 -9.720 3.571 1.00 0.00 C ATOM 313 C LYS A 22 -3.810 -9.988 2.253 1.00 0.00 C ATOM 314 O LYS A 22 -3.115 -9.139 1.731 1.00 0.00 O ATOM 315 CB LYS A 22 -4.010 -10.645 4.667 1.00 0.00 C ATOM 316 CG LYS A 22 -4.361 -10.068 6.039 1.00 0.00 C ATOM 317 CD LYS A 22 -4.327 -11.184 7.085 1.00 0.00 C ATOM 318 CE LYS A 22 -4.437 -10.575 8.485 1.00 0.00 C ATOM 319 NZ LYS A 22 -5.396 -11.454 9.211 1.00 0.00 N ATOM 0 H LYS A 22 -6.289 -10.881 3.955 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.382 -8.670 3.819 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.444 -11.639 4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -2.930 -10.757 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.654 -9.282 6.307 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -5.350 -9.611 6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.147 -11.882 6.915 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.401 -11.752 6.996 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.468 -10.552 8.983 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.798 -9.547 8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.524 -11.101 10.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.311 -11.451 8.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.023 -12.424 9.242 1.00 0.00 H new ATOM 333 N ASP A 23 -3.972 -11.162 1.708 1.00 0.00 N ATOM 334 CA ASP A 23 -3.298 -11.480 0.423 1.00 0.00 C ATOM 335 C ASP A 23 -3.831 -10.556 -0.669 1.00 0.00 C ATOM 336 O ASP A 23 -3.165 -10.283 -1.648 1.00 0.00 O ATOM 337 CB ASP A 23 -3.659 -12.935 0.126 1.00 0.00 C ATOM 338 CG ASP A 23 -5.168 -13.051 -0.100 1.00 0.00 C ATOM 339 OD1 ASP A 23 -5.910 -12.774 0.827 1.00 0.00 O ATOM 340 OD2 ASP A 23 -5.555 -13.419 -1.198 1.00 0.00 O ATOM 0 H ASP A 23 -4.542 -11.913 2.098 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.218 -11.342 0.469 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.121 -13.281 -0.756 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.355 -13.573 0.956 1.00 0.00 H new ATOM 345 N TRP A 24 -5.027 -10.062 -0.501 1.00 0.00 N ATOM 346 CA TRP A 24 -5.596 -9.144 -1.523 1.00 0.00 C ATOM 347 C TRP A 24 -4.574 -8.046 -1.837 1.00 0.00 C ATOM 348 O TRP A 24 -4.339 -7.708 -2.981 1.00 0.00 O ATOM 349 CB TRP A 24 -6.874 -8.571 -0.876 1.00 0.00 C ATOM 350 CG TRP A 24 -6.870 -7.068 -0.918 1.00 0.00 C ATOM 351 CD1 TRP A 24 -6.910 -6.259 0.163 1.00 0.00 C ATOM 352 CD2 TRP A 24 -6.819 -6.194 -2.081 1.00 0.00 C ATOM 353 NE1 TRP A 24 -6.883 -4.944 -0.262 1.00 0.00 N ATOM 354 CE2 TRP A 24 -6.826 -4.851 -1.638 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.767 -6.435 -3.463 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -6.780 -3.784 -2.536 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.722 -5.364 -4.372 1.00 0.00 C ATOM 358 CH2 TRP A 24 -6.728 -4.041 -3.909 1.00 0.00 C ATOM 0 H TRP A 24 -5.632 -10.255 0.298 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.828 -9.637 -2.467 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.752 -8.951 -1.398 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.946 -8.910 0.158 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -6.956 -6.586 1.191 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -6.903 -4.140 0.365 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.762 -7.451 -3.830 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -6.785 -2.767 -2.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -6.683 -5.561 -5.433 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -6.693 -3.222 -4.612 1.00 0.00 H new ATOM 369 N CYS A 25 -3.977 -7.478 -0.824 1.00 0.00 N ATOM 370 CA CYS A 25 -2.987 -6.394 -1.069 1.00 0.00 C ATOM 371 C CYS A 25 -1.604 -6.966 -1.380 1.00 0.00 C ATOM 372 O CYS A 25 -0.927 -6.503 -2.277 1.00 0.00 O ATOM 373 CB CYS A 25 -2.936 -5.573 0.216 1.00 0.00 C ATOM 374 SG CYS A 25 -2.271 -3.946 -0.179 1.00 0.00 S ATOM 0 H CYS A 25 -4.131 -7.717 0.156 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.279 -5.790 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.933 -5.481 0.648 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.311 -6.069 0.959 1.00 0.00 H new ATOM 379 N CYS A 26 -1.170 -7.958 -0.651 1.00 0.00 N ATOM 380 CA CYS A 26 0.179 -8.531 -0.925 1.00 0.00 C ATOM 381 C CYS A 26 0.365 -8.697 -2.435 1.00 0.00 C ATOM 382 O CYS A 26 1.447 -8.527 -2.963 1.00 0.00 O ATOM 383 CB CYS A 26 0.194 -9.888 -0.220 1.00 0.00 C ATOM 384 SG CYS A 26 1.863 -10.226 0.398 1.00 0.00 S ATOM 0 H CYS A 26 -1.685 -8.393 0.115 1.00 0.00 H new ATOM 0 HA CYS A 26 0.987 -7.892 -0.568 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.518 -9.890 0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.116 -10.672 -0.910 1.00 0.00 H new ATOM 389 N ASP A 27 -0.690 -9.009 -3.137 1.00 0.00 N ATOM 390 CA ASP A 27 -0.586 -9.167 -4.616 1.00 0.00 C ATOM 391 C ASP A 27 -0.768 -7.809 -5.308 1.00 0.00 C ATOM 392 O ASP A 27 -0.360 -7.619 -6.435 1.00 0.00 O ATOM 393 CB ASP A 27 -1.723 -10.116 -4.994 1.00 0.00 C ATOM 394 CG ASP A 27 -1.282 -11.003 -6.159 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.288 -10.674 -6.785 1.00 0.00 O ATOM 396 OD2 ASP A 27 -1.945 -11.998 -6.404 1.00 0.00 O ATOM 0 H ASP A 27 -1.621 -9.162 -2.750 1.00 0.00 H new ATOM 0 HA ASP A 27 0.386 -9.553 -4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.996 -10.732 -4.137 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.609 -9.546 -5.272 1.00 0.00 H new ATOM 401 N PHE A 28 -1.386 -6.869 -4.641 1.00 0.00 N ATOM 402 CA PHE A 28 -1.603 -5.527 -5.262 1.00 0.00 C ATOM 403 C PHE A 28 -0.311 -4.705 -5.223 1.00 0.00 C ATOM 404 O PHE A 28 0.264 -4.386 -6.245 1.00 0.00 O ATOM 405 CB PHE A 28 -2.681 -4.874 -4.397 1.00 0.00 C ATOM 406 CG PHE A 28 -2.719 -3.388 -4.663 1.00 0.00 C ATOM 407 CD1 PHE A 28 -3.220 -2.907 -5.879 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.255 -2.492 -3.693 1.00 0.00 C ATOM 409 CE1 PHE A 28 -3.256 -1.530 -6.124 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.291 -1.115 -3.938 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.791 -0.633 -5.154 1.00 0.00 C ATOM 0 H PHE A 28 -1.750 -6.972 -3.694 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.898 -5.596 -6.309 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.653 -5.317 -4.615 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.476 -5.059 -3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.578 -3.599 -6.627 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.869 -2.864 -2.755 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.643 -1.159 -7.062 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.933 -0.424 -3.189 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.818 0.430 -5.344 1.00 0.00 H new ATOM 421 N VAL A 29 0.154 -4.364 -4.052 1.00 0.00 N ATOM 422 CA VAL A 29 1.414 -3.568 -3.965 1.00 0.00 C ATOM 423 C VAL A 29 2.557 -4.350 -4.617 1.00 0.00 C ATOM 424 O VAL A 29 3.422 -3.786 -5.260 1.00 0.00 O ATOM 425 CB VAL A 29 1.677 -3.329 -2.465 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.290 -4.555 -1.640 1.00 0.00 C ATOM 427 CG2 VAL A 29 3.162 -3.033 -2.242 1.00 0.00 C ATOM 0 H VAL A 29 -0.278 -4.599 -3.159 1.00 0.00 H new ATOM 0 HA VAL A 29 1.335 -2.615 -4.489 1.00 0.00 H new ATOM 0 HB VAL A 29 1.071 -2.481 -2.146 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.485 -4.360 -0.585 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.230 -4.768 -1.780 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.878 -5.413 -1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.344 -2.865 -1.181 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.757 -3.881 -2.582 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.444 -2.143 -2.804 1.00 0.00 H new ATOM 437 N LYS A 30 2.561 -5.646 -4.471 1.00 0.00 N ATOM 438 CA LYS A 30 3.640 -6.460 -5.100 1.00 0.00 C ATOM 439 C LYS A 30 3.563 -6.326 -6.621 1.00 0.00 C ATOM 440 O LYS A 30 4.566 -6.319 -7.308 1.00 0.00 O ATOM 441 CB LYS A 30 3.355 -7.902 -4.678 1.00 0.00 C ATOM 442 CG LYS A 30 4.219 -8.856 -5.505 1.00 0.00 C ATOM 443 CD LYS A 30 3.419 -9.355 -6.711 1.00 0.00 C ATOM 444 CE LYS A 30 4.324 -9.395 -7.944 1.00 0.00 C ATOM 445 NZ LYS A 30 5.142 -10.632 -7.787 1.00 0.00 N ATOM 0 H LYS A 30 1.866 -6.176 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 30 4.635 -6.140 -4.792 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.567 -8.030 -3.617 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.299 -8.133 -4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.123 -8.347 -5.840 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.537 -9.699 -4.892 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.018 -10.348 -6.509 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.568 -8.699 -6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.738 -9.424 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.956 -8.509 -7.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.141 -10.413 -7.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.042 -10.993 -6.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.814 -11.353 -8.461 1.00 0.00 H new ATOM 459 N ASP A 31 2.376 -6.215 -7.152 1.00 0.00 N ATOM 460 CA ASP A 31 2.227 -6.077 -8.627 1.00 0.00 C ATOM 461 C ASP A 31 3.075 -4.907 -9.132 1.00 0.00 C ATOM 462 O ASP A 31 3.829 -5.036 -10.075 1.00 0.00 O ATOM 463 CB ASP A 31 0.740 -5.797 -8.848 1.00 0.00 C ATOM 464 CG ASP A 31 0.161 -6.840 -9.805 1.00 0.00 C ATOM 465 OD1 ASP A 31 0.459 -8.009 -9.627 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.570 -6.450 -10.700 1.00 0.00 O ATOM 0 H ASP A 31 1.502 -6.214 -6.626 1.00 0.00 H new ATOM 0 HA ASP A 31 2.558 -6.966 -9.164 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.208 -5.826 -7.897 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.605 -4.796 -9.259 1.00 0.00 H new ATOM 471 N ILE A 32 2.958 -3.767 -8.508 1.00 0.00 N ATOM 472 CA ILE A 32 3.760 -2.591 -8.951 1.00 0.00 C ATOM 473 C ILE A 32 5.143 -2.612 -8.293 1.00 0.00 C ATOM 474 O ILE A 32 5.639 -1.595 -7.850 1.00 0.00 O ATOM 475 CB ILE A 32 2.963 -1.370 -8.494 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.852 -1.372 -6.969 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.561 -1.415 -9.104 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.476 0.031 -6.485 1.00 0.00 C ATOM 0 H ILE A 32 2.343 -3.599 -7.712 1.00 0.00 H new ATOM 0 HA ILE A 32 3.925 -2.587 -10.029 1.00 0.00 H new ATOM 0 HB ILE A 32 3.473 -0.464 -8.821 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.100 -2.093 -6.649 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.798 -1.681 -6.525 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.994 -0.543 -8.777 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.637 -1.411 -10.191 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.052 -2.322 -8.779 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.396 0.032 -5.398 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.244 0.740 -6.793 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.519 0.321 -6.919 1.00 0.00 H new ATOM 490 N ARG A 33 5.760 -3.767 -8.238 1.00 0.00 N ATOM 491 CA ARG A 33 7.119 -3.901 -7.621 1.00 0.00 C ATOM 492 C ARG A 33 7.343 -2.870 -6.506 1.00 0.00 C ATOM 493 O ARG A 33 8.295 -2.116 -6.530 1.00 0.00 O ATOM 494 CB ARG A 33 8.105 -3.680 -8.775 1.00 0.00 C ATOM 495 CG ARG A 33 8.108 -2.207 -9.198 1.00 0.00 C ATOM 496 CD ARG A 33 9.553 -1.731 -9.368 1.00 0.00 C ATOM 497 NE ARG A 33 10.055 -2.436 -10.582 1.00 0.00 N ATOM 498 CZ ARG A 33 11.238 -2.154 -11.063 1.00 0.00 C ATOM 499 NH1 ARG A 33 11.982 -1.247 -10.488 1.00 0.00 N ATOM 500 NH2 ARG A 33 11.677 -2.778 -12.122 1.00 0.00 N ATOM 0 H ARG A 33 5.373 -4.638 -8.601 1.00 0.00 H new ATOM 0 HA ARG A 33 7.246 -4.876 -7.150 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.107 -3.979 -8.468 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.830 -4.308 -9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.560 -2.084 -10.132 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.599 -1.601 -8.449 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.599 -0.649 -9.493 1.00 0.00 H new ATOM 0 HD3 ARG A 33 10.154 -1.977 -8.493 1.00 0.00 H new ATOM 0 HE ARG A 33 9.475 -3.140 -11.038 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.641 -0.756 -9.661 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.904 -1.029 -10.866 1.00 0.00 H new ATOM 0 HH21 ARG A 33 11.097 -3.485 -12.574 1.00 0.00 H new ATOM 0 HH22 ARG A 33 12.600 -2.558 -12.498 1.00 0.00 H new ATOM 514 N MET A 34 6.481 -2.836 -5.525 1.00 0.00 N ATOM 515 CA MET A 34 6.660 -1.856 -4.413 1.00 0.00 C ATOM 516 C MET A 34 7.241 -2.558 -3.179 1.00 0.00 C ATOM 517 O MET A 34 7.683 -3.687 -3.248 1.00 0.00 O ATOM 518 CB MET A 34 5.259 -1.316 -4.123 1.00 0.00 C ATOM 519 CG MET A 34 5.171 0.143 -4.577 1.00 0.00 C ATOM 520 SD MET A 34 6.371 1.136 -3.655 1.00 0.00 S ATOM 521 CE MET A 34 5.245 2.475 -3.190 1.00 0.00 C ATOM 0 H MET A 34 5.664 -3.441 -5.445 1.00 0.00 H new ATOM 0 HA MET A 34 7.352 -1.055 -4.675 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.512 -1.916 -4.643 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.042 -1.390 -3.057 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.369 0.215 -5.646 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.164 0.526 -4.413 1.00 0.00 H new ATOM 0 HE1 MET A 34 5.785 3.217 -2.602 1.00 0.00 H new ATOM 0 HE2 MET A 34 4.847 2.944 -4.090 1.00 0.00 H new ATOM 0 HE3 MET A 34 4.424 2.071 -2.598 1.00 0.00 H new ATOM 531 N ASN A 35 7.253 -1.894 -2.053 1.00 0.00 N ATOM 532 CA ASN A 35 7.818 -2.524 -0.821 1.00 0.00 C ATOM 533 C ASN A 35 6.741 -2.672 0.262 1.00 0.00 C ATOM 534 O ASN A 35 6.514 -1.766 1.038 1.00 0.00 O ATOM 535 CB ASN A 35 8.916 -1.562 -0.360 1.00 0.00 C ATOM 536 CG ASN A 35 10.056 -1.569 -1.379 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.544 -0.526 -1.769 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.505 -2.709 -1.828 1.00 0.00 N ATOM 0 H ASN A 35 6.897 -0.946 -1.932 1.00 0.00 H new ATOM 0 HA ASN A 35 8.199 -3.527 -1.013 1.00 0.00 H new ATOM 0 HB2 ASN A 35 8.513 -0.555 -0.256 1.00 0.00 H new ATOM 0 HB3 ASN A 35 9.288 -1.860 0.621 1.00 0.00 H new ATOM 0 HD21 ASN A 35 11.266 -2.726 -2.507 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.095 -3.583 -1.500 1.00 0.00 H new ATOM 545 N PRO A 36 6.120 -3.823 0.279 1.00 0.00 N ATOM 546 CA PRO A 36 5.063 -4.109 1.275 1.00 0.00 C ATOM 547 C PRO A 36 5.689 -4.541 2.608 1.00 0.00 C ATOM 548 O PRO A 36 6.887 -4.721 2.699 1.00 0.00 O ATOM 549 CB PRO A 36 4.289 -5.262 0.648 1.00 0.00 C ATOM 550 CG PRO A 36 5.258 -5.942 -0.275 1.00 0.00 C ATOM 551 CD PRO A 36 6.341 -4.951 -0.630 1.00 0.00 C ATOM 0 HA PRO A 36 4.436 -3.245 1.496 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.925 -5.950 1.411 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.417 -4.899 0.103 1.00 0.00 H new ATOM 0 HG2 PRO A 36 5.689 -6.821 0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.749 -6.288 -1.174 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.333 -5.382 -0.494 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.269 -4.641 -1.672 1.00 0.00 H new ATOM 559 N PRO A 37 4.849 -4.699 3.599 1.00 0.00 N ATOM 560 CA PRO A 37 5.325 -5.121 4.940 1.00 0.00 C ATOM 561 C PRO A 37 5.696 -6.608 4.926 1.00 0.00 C ATOM 562 O PRO A 37 4.934 -7.441 4.478 1.00 0.00 O ATOM 563 CB PRO A 37 4.124 -4.867 5.845 1.00 0.00 C ATOM 564 CG PRO A 37 2.934 -4.923 4.939 1.00 0.00 C ATOM 565 CD PRO A 37 3.396 -4.502 3.565 1.00 0.00 C ATOM 0 HA PRO A 37 6.216 -4.587 5.269 1.00 0.00 H new ATOM 0 HB2 PRO A 37 4.057 -5.619 6.631 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.199 -3.897 6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 37 2.518 -5.930 4.913 1.00 0.00 H new ATOM 0 HG3 PRO A 37 2.146 -4.262 5.299 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.930 -5.105 2.786 1.00 0.00 H new ATOM 0 HD3 PRO A 37 3.140 -3.463 3.359 1.00 0.00 H new ATOM 573 N ALA A 38 6.861 -6.945 5.405 1.00 0.00 N ATOM 574 CA ALA A 38 7.279 -8.379 5.408 1.00 0.00 C ATOM 575 C ALA A 38 6.760 -9.090 6.661 1.00 0.00 C ATOM 576 O ALA A 38 6.774 -10.303 6.746 1.00 0.00 O ATOM 577 CB ALA A 38 8.806 -8.343 5.406 1.00 0.00 C ATOM 0 H ALA A 38 7.542 -6.293 5.794 1.00 0.00 H new ATOM 0 HA ALA A 38 6.879 -8.924 4.553 1.00 0.00 H new ATOM 0 HB1 ALA A 38 9.194 -9.362 5.408 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.157 -7.823 4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 38 9.159 -7.819 6.294 1.00 0.00 H new ATOM 583 N ASP A 39 6.300 -8.352 7.634 1.00 0.00 N ATOM 584 CA ASP A 39 5.784 -8.996 8.876 1.00 0.00 C ATOM 585 C ASP A 39 4.311 -9.378 8.700 1.00 0.00 C ATOM 586 O ASP A 39 3.817 -10.285 9.339 1.00 0.00 O ATOM 587 CB ASP A 39 5.937 -7.937 9.968 1.00 0.00 C ATOM 588 CG ASP A 39 5.188 -8.386 11.224 1.00 0.00 C ATOM 589 OD1 ASP A 39 4.854 -9.557 11.302 1.00 0.00 O ATOM 590 OD2 ASP A 39 4.959 -7.553 12.084 1.00 0.00 O ATOM 0 H ASP A 39 6.259 -7.333 7.623 1.00 0.00 H new ATOM 0 HA ASP A 39 6.323 -9.911 9.120 1.00 0.00 H new ATOM 0 HB2 ASP A 39 6.992 -7.784 10.196 1.00 0.00 H new ATOM 0 HB3 ASP A 39 5.545 -6.981 9.620 1.00 0.00 H new ATOM 595 N LYS A 40 3.606 -8.692 7.842 1.00 0.00 N ATOM 596 CA LYS A 40 2.166 -9.021 7.633 1.00 0.00 C ATOM 597 C LYS A 40 2.020 -10.129 6.588 1.00 0.00 C ATOM 598 O LYS A 40 1.529 -11.204 6.874 1.00 0.00 O ATOM 599 CB LYS A 40 1.532 -7.723 7.129 1.00 0.00 C ATOM 600 CG LYS A 40 0.011 -7.809 7.274 1.00 0.00 C ATOM 601 CD LYS A 40 -0.364 -7.803 8.758 1.00 0.00 C ATOM 602 CE LYS A 40 -1.193 -9.048 9.079 1.00 0.00 C ATOM 603 NZ LYS A 40 -0.416 -9.769 10.125 1.00 0.00 N ATOM 0 H LYS A 40 3.963 -7.920 7.278 1.00 0.00 H new ATOM 0 HA LYS A 40 1.690 -9.381 8.545 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.915 -6.875 7.696 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.800 -7.556 6.086 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.461 -6.968 6.766 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.359 -8.717 6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.537 -7.784 9.372 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.931 -6.904 8.997 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.186 -8.779 9.440 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.333 -9.668 8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.068 -10.294 10.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.242 -10.434 9.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.121 -9.083 10.693 1.00 0.00 H new ATOM 617 N CYS A 41 2.438 -9.879 5.377 1.00 0.00 N ATOM 618 CA CYS A 41 2.318 -10.924 4.320 1.00 0.00 C ATOM 619 C CYS A 41 3.663 -11.119 3.610 1.00 0.00 C ATOM 620 O CYS A 41 4.411 -10.179 3.425 1.00 0.00 O ATOM 621 CB CYS A 41 1.239 -10.403 3.355 1.00 0.00 C ATOM 622 SG CYS A 41 1.954 -9.240 2.161 1.00 0.00 S ATOM 0 H CYS A 41 2.856 -8.999 5.074 1.00 0.00 H new ATOM 0 HA CYS A 41 2.045 -11.897 4.727 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.782 -11.240 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.446 -9.911 3.919 1.00 0.00 H new ATOM 627 N PRO A 42 3.923 -12.342 3.245 1.00 0.00 N ATOM 628 CA PRO A 42 5.190 -12.680 2.553 1.00 0.00 C ATOM 629 C PRO A 42 5.165 -12.171 1.109 1.00 0.00 C ATOM 630 O PRO A 42 6.094 -11.536 0.648 1.00 0.00 O ATOM 631 CB PRO A 42 5.223 -14.204 2.592 1.00 0.00 C ATOM 632 CG PRO A 42 3.791 -14.620 2.712 1.00 0.00 C ATOM 633 CD PRO A 42 3.066 -13.516 3.439 1.00 0.00 C ATOM 0 HA PRO A 42 6.066 -12.227 3.018 1.00 0.00 H new ATOM 0 HB2 PRO A 42 5.678 -14.612 1.689 1.00 0.00 H new ATOM 0 HB3 PRO A 42 5.811 -14.564 3.436 1.00 0.00 H new ATOM 0 HG2 PRO A 42 3.354 -14.784 1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 42 3.708 -15.560 3.258 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.069 -13.355 3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.941 -13.749 4.496 1.00 0.00 H new TER 641 PRO A 42