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 11 LYS NZ :NH3+ -115:sc= 0.778 (180deg=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0.447 K(o=1.2,f=-1.3) USER MOD Single : A 1 GLU N :NH3+ 145:sc= -0.605 (180deg=-2.4!) USER MOD Single : A 3 ASN : amide:sc= -0.897 K(o=-0.9,f=-4.8!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.829 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0536 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.265 USER MOD Single : A 37 THR OG1 : rot 160:sc= -0.489 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 17:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -9.753 -12.009 -16.444 1.00 0.00 N ATOM 2 CA GLU A 1 -8.349 -11.919 -16.935 1.00 0.00 C ATOM 3 C GLU A 1 -7.522 -13.051 -16.322 1.00 0.00 C ATOM 4 O GLU A 1 -6.965 -12.917 -15.252 1.00 0.00 O ATOM 5 CB GLU A 1 -7.752 -10.572 -16.525 1.00 0.00 C ATOM 6 CG GLU A 1 -8.124 -10.268 -15.072 1.00 0.00 C ATOM 7 CD GLU A 1 -6.848 -10.126 -14.239 1.00 0.00 C ATOM 8 OE1 GLU A 1 -5.868 -9.632 -14.771 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.874 -10.512 -13.081 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.143 -11.052 -16.329 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.328 -12.537 -17.131 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.770 -12.502 -15.528 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.337 -12.007 -18.021 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.668 -10.594 -16.637 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.124 -9.783 -17.179 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.710 -9.350 -15.019 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.747 -11.067 -14.670 1.00 0.00 H new ATOM 18 N ASP A 2 -7.437 -14.168 -16.995 1.00 0.00 N ATOM 19 CA ASP A 2 -6.645 -15.306 -16.451 1.00 0.00 C ATOM 20 C ASP A 2 -5.276 -14.801 -15.992 1.00 0.00 C ATOM 21 O ASP A 2 -4.478 -14.336 -16.783 1.00 0.00 O ATOM 22 CB ASP A 2 -6.460 -16.364 -17.541 1.00 0.00 C ATOM 23 CG ASP A 2 -7.831 -16.841 -18.027 1.00 0.00 C ATOM 24 OD1 ASP A 2 -8.785 -16.697 -17.281 1.00 0.00 O ATOM 25 OD2 ASP A 2 -7.901 -17.341 -19.138 1.00 0.00 O ATOM 0 H ASP A 2 -7.882 -14.340 -17.897 1.00 0.00 H new ATOM 0 HA ASP A 2 -7.172 -15.745 -15.604 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -5.892 -15.949 -18.373 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.887 -17.206 -17.152 1.00 0.00 H new ATOM 30 N ASN A 3 -4.996 -14.888 -14.720 1.00 0.00 N ATOM 31 CA ASN A 3 -3.678 -14.413 -14.213 1.00 0.00 C ATOM 32 C ASN A 3 -3.331 -15.156 -12.921 1.00 0.00 C ATOM 33 O ASN A 3 -2.884 -14.569 -11.957 1.00 0.00 O ATOM 34 CB ASN A 3 -3.750 -12.911 -13.933 1.00 0.00 C ATOM 35 CG ASN A 3 -4.614 -12.664 -12.694 1.00 0.00 C ATOM 36 OD1 ASN A 3 -5.543 -13.401 -12.430 1.00 0.00 O ATOM 37 ND2 ASN A 3 -4.343 -11.651 -11.917 1.00 0.00 N ATOM 0 H ASN A 3 -5.623 -15.267 -14.011 1.00 0.00 H new ATOM 0 HA ASN A 3 -2.910 -14.607 -14.962 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.748 -12.511 -13.777 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -4.171 -12.390 -14.793 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -4.911 -11.478 -11.088 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -3.563 -11.032 -12.139 1.00 0.00 H new ATOM 44 N CYS A 4 -3.535 -16.445 -12.895 1.00 0.00 N ATOM 45 CA CYS A 4 -3.216 -17.224 -11.665 1.00 0.00 C ATOM 46 C CYS A 4 -3.546 -18.700 -11.897 1.00 0.00 C ATOM 47 O CYS A 4 -4.022 -19.082 -12.947 1.00 0.00 O ATOM 48 CB CYS A 4 -4.048 -16.692 -10.495 1.00 0.00 C ATOM 49 SG CYS A 4 -5.758 -16.444 -11.034 1.00 0.00 S ATOM 0 H CYS A 4 -3.908 -16.992 -13.671 1.00 0.00 H new ATOM 0 HA CYS A 4 -2.156 -17.121 -11.433 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -4.016 -17.395 -9.663 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.629 -15.752 -10.135 1.00 0.00 H new ATOM 54 N ILE A 5 -3.297 -19.534 -10.924 1.00 0.00 N ATOM 55 CA ILE A 5 -3.596 -20.984 -11.090 1.00 0.00 C ATOM 56 C ILE A 5 -5.046 -21.254 -10.685 1.00 0.00 C ATOM 57 O ILE A 5 -5.396 -21.199 -9.523 1.00 0.00 O ATOM 58 CB ILE A 5 -2.658 -21.804 -10.203 1.00 0.00 C ATOM 59 CG1 ILE A 5 -1.228 -21.279 -10.350 1.00 0.00 C ATOM 60 CG2 ILE A 5 -2.707 -23.272 -10.631 1.00 0.00 C ATOM 61 CD1 ILE A 5 -0.319 -21.987 -9.343 1.00 0.00 C ATOM 0 H ILE A 5 -2.899 -19.273 -10.022 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.450 -21.268 -12.132 1.00 0.00 H new ATOM 0 HB ILE A 5 -2.973 -21.717 -9.163 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -0.868 -21.451 -11.364 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -1.205 -20.202 -10.182 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -2.039 -23.858 -10.000 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -3.725 -23.647 -10.528 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.392 -23.359 -11.671 1.00 0.00 H new ATOM 0 HD11 ILE A 5 0.700 -21.614 -9.447 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.675 -21.792 -8.331 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -0.333 -23.060 -9.532 1.00 0.00 H new ATOM 73 N ALA A 6 -5.892 -21.545 -11.635 1.00 0.00 N ATOM 74 CA ALA A 6 -7.319 -21.818 -11.302 1.00 0.00 C ATOM 75 C ALA A 6 -7.587 -23.321 -11.394 1.00 0.00 C ATOM 76 O ALA A 6 -8.577 -23.816 -10.895 1.00 0.00 O ATOM 77 CB ALA A 6 -8.225 -21.078 -12.289 1.00 0.00 C ATOM 0 H ALA A 6 -5.657 -21.605 -12.626 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.527 -21.473 -10.289 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.268 -21.278 -12.045 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.036 -20.007 -12.224 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.017 -21.422 -13.302 1.00 0.00 H new ATOM 83 N GLU A 7 -6.711 -24.053 -12.027 1.00 0.00 N ATOM 84 CA GLU A 7 -6.918 -25.521 -12.149 1.00 0.00 C ATOM 85 C GLU A 7 -7.174 -26.114 -10.761 1.00 0.00 C ATOM 86 O GLU A 7 -7.023 -25.451 -9.755 1.00 0.00 O ATOM 87 CB GLU A 7 -5.667 -26.155 -12.762 1.00 0.00 C ATOM 88 CG GLU A 7 -4.557 -26.240 -11.712 1.00 0.00 C ATOM 89 CD GLU A 7 -3.195 -26.252 -12.409 1.00 0.00 C ATOM 90 OE1 GLU A 7 -3.058 -26.969 -13.387 1.00 0.00 O ATOM 91 OE2 GLU A 7 -2.312 -25.545 -11.953 1.00 0.00 O ATOM 0 H GLU A 7 -5.861 -23.696 -12.464 1.00 0.00 H new ATOM 0 HA GLU A 7 -7.777 -25.723 -12.789 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.901 -27.151 -13.138 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.329 -25.564 -13.613 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.621 -25.392 -11.030 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.678 -27.142 -11.112 1.00 0.00 H new ATOM 98 N ASP A 8 -7.561 -27.358 -10.700 1.00 0.00 N ATOM 99 CA ASP A 8 -7.826 -27.988 -9.376 1.00 0.00 C ATOM 100 C ASP A 8 -6.540 -28.629 -8.850 1.00 0.00 C ATOM 101 O ASP A 8 -5.879 -29.375 -9.544 1.00 0.00 O ATOM 102 CB ASP A 8 -8.907 -29.061 -9.527 1.00 0.00 C ATOM 103 CG ASP A 8 -9.778 -29.086 -8.269 1.00 0.00 C ATOM 104 OD1 ASP A 8 -9.219 -29.078 -7.185 1.00 0.00 O ATOM 105 OD2 ASP A 8 -10.989 -29.115 -8.411 1.00 0.00 O ATOM 0 H ASP A 8 -7.705 -27.964 -11.507 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.167 -27.227 -8.674 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.521 -28.854 -10.404 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.447 -30.037 -9.684 1.00 0.00 H new ATOM 110 N TYR A 9 -6.180 -28.339 -7.629 1.00 0.00 N ATOM 111 CA TYR A 9 -4.939 -28.927 -7.048 1.00 0.00 C ATOM 112 C TYR A 9 -3.711 -28.390 -7.788 1.00 0.00 C ATOM 113 O TYR A 9 -2.603 -28.840 -7.575 1.00 0.00 O ATOM 114 CB TYR A 9 -4.982 -30.452 -7.175 1.00 0.00 C ATOM 115 CG TYR A 9 -6.231 -30.988 -6.472 1.00 0.00 C ATOM 116 CD1 TYR A 9 -7.451 -30.998 -7.117 1.00 0.00 C ATOM 117 CD2 TYR A 9 -6.153 -31.470 -5.181 1.00 0.00 C ATOM 118 CE1 TYR A 9 -8.576 -31.483 -6.480 1.00 0.00 C ATOM 119 CE2 TYR A 9 -7.278 -31.954 -4.545 1.00 0.00 C ATOM 120 CZ TYR A 9 -8.498 -31.963 -5.189 1.00 0.00 C ATOM 121 OH TYR A 9 -9.623 -32.449 -4.553 1.00 0.00 O ATOM 0 H TYR A 9 -6.695 -27.717 -7.006 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.875 -28.651 -5.996 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.992 -30.740 -8.226 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.087 -30.890 -6.733 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.526 -30.624 -8.127 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.204 -31.468 -4.665 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -9.524 -31.487 -6.997 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.203 -32.329 -3.535 1.00 0.00 H new ATOM 0 HH TYR A 9 -9.385 -32.747 -3.650 1.00 0.00 H new ATOM 131 N GLY A 10 -3.892 -27.433 -8.659 1.00 0.00 N ATOM 132 CA GLY A 10 -2.726 -26.879 -9.403 1.00 0.00 C ATOM 133 C GLY A 10 -1.626 -26.495 -8.410 1.00 0.00 C ATOM 134 O GLY A 10 -1.880 -25.869 -7.400 1.00 0.00 O ATOM 0 H GLY A 10 -4.793 -27.013 -8.886 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.350 -27.616 -10.113 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.030 -26.006 -9.981 1.00 0.00 H new ATOM 138 N LYS A 11 -0.406 -26.865 -8.688 1.00 0.00 N ATOM 139 CA LYS A 11 0.705 -26.519 -7.758 1.00 0.00 C ATOM 140 C LYS A 11 0.688 -25.014 -7.484 1.00 0.00 C ATOM 141 O LYS A 11 0.993 -24.213 -8.346 1.00 0.00 O ATOM 142 CB LYS A 11 2.042 -26.906 -8.394 1.00 0.00 C ATOM 143 CG LYS A 11 3.144 -26.850 -7.335 1.00 0.00 C ATOM 144 CD LYS A 11 3.396 -28.256 -6.785 1.00 0.00 C ATOM 145 CE LYS A 11 4.652 -28.839 -7.433 1.00 0.00 C ATOM 146 NZ LYS A 11 4.555 -30.326 -7.452 1.00 0.00 N ATOM 0 H LYS A 11 -0.131 -27.391 -9.518 1.00 0.00 H new ATOM 0 HA LYS A 11 0.578 -27.062 -6.821 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.979 -27.909 -8.817 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.276 -26.228 -9.215 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.060 -26.448 -7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.853 -26.179 -6.527 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.516 -28.218 -5.702 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.538 -28.897 -6.988 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.761 -28.458 -8.448 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.538 -28.528 -6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.297 -30.730 -6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.621 -30.618 -7.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.679 -30.670 -8.426 1.00 0.00 H new ATOM 160 N CYS A 12 0.335 -24.620 -6.291 1.00 0.00 N ATOM 161 CA CYS A 12 0.300 -23.166 -5.969 1.00 0.00 C ATOM 162 C CYS A 12 1.671 -22.715 -5.469 1.00 0.00 C ATOM 163 O CYS A 12 2.656 -23.418 -5.592 1.00 0.00 O ATOM 164 CB CYS A 12 -0.749 -22.902 -4.886 1.00 0.00 C ATOM 165 SG CYS A 12 -0.171 -23.545 -3.294 1.00 0.00 S ATOM 0 H CYS A 12 0.070 -25.241 -5.527 1.00 0.00 H new ATOM 0 HA CYS A 12 0.041 -22.608 -6.868 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.941 -21.832 -4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.692 -23.376 -5.158 1.00 0.00 H new ATOM 170 N THR A 13 1.738 -21.544 -4.905 1.00 0.00 N ATOM 171 CA THR A 13 3.039 -21.033 -4.391 1.00 0.00 C ATOM 172 C THR A 13 2.781 -19.922 -3.371 1.00 0.00 C ATOM 173 O THR A 13 1.787 -19.227 -3.436 1.00 0.00 O ATOM 174 CB THR A 13 3.866 -20.476 -5.553 1.00 0.00 C ATOM 175 OG1 THR A 13 3.478 -21.119 -6.759 1.00 0.00 O ATOM 176 CG2 THR A 13 5.352 -20.731 -5.291 1.00 0.00 C ATOM 0 H THR A 13 0.945 -20.915 -4.777 1.00 0.00 H new ATOM 0 HA THR A 13 3.586 -21.847 -3.914 1.00 0.00 H new ATOM 0 HB THR A 13 3.694 -19.403 -5.642 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.005 -20.762 -7.504 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.941 -20.334 -6.118 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.648 -20.237 -4.365 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.527 -21.803 -5.202 1.00 0.00 H new ATOM 184 N TRP A 14 3.667 -19.749 -2.429 1.00 0.00 N ATOM 185 CA TRP A 14 3.467 -18.683 -1.407 1.00 0.00 C ATOM 186 C TRP A 14 4.187 -17.408 -1.853 1.00 0.00 C ATOM 187 O TRP A 14 5.251 -17.082 -1.365 1.00 0.00 O ATOM 188 CB TRP A 14 4.036 -19.149 -0.066 1.00 0.00 C ATOM 189 CG TRP A 14 2.886 -19.429 0.904 1.00 0.00 C ATOM 190 CD1 TRP A 14 1.681 -19.911 0.554 1.00 0.00 C ATOM 191 CD2 TRP A 14 2.931 -19.232 2.220 1.00 0.00 C ATOM 192 NE1 TRP A 14 1.024 -19.987 1.712 1.00 0.00 N ATOM 193 CE2 TRP A 14 1.728 -19.584 2.801 1.00 0.00 C ATOM 194 CE3 TRP A 14 3.961 -18.753 3.004 1.00 0.00 C ATOM 195 CZ2 TRP A 14 1.558 -19.457 4.165 1.00 0.00 C ATOM 196 CZ3 TRP A 14 3.790 -18.627 4.367 1.00 0.00 C ATOM 197 CH2 TRP A 14 2.589 -18.978 4.947 1.00 0.00 C ATOM 0 H TRP A 14 4.520 -20.299 -2.323 1.00 0.00 H new ATOM 0 HA TRP A 14 2.402 -18.479 -1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 14 4.636 -20.048 -0.206 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.697 -18.386 0.346 1.00 0.00 H new ATOM 0 HD1 TRP A 14 1.328 -20.174 -0.432 1.00 0.00 H new ATOM 0 HE1 TRP A 14 0.063 -20.323 1.775 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.901 -18.477 2.550 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 0.618 -19.733 4.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 4.597 -18.253 4.980 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.455 -18.878 6.014 1.00 0.00 H new ATOM 208 N GLY A 15 3.616 -16.685 -2.777 1.00 0.00 N ATOM 209 CA GLY A 15 4.268 -15.432 -3.251 1.00 0.00 C ATOM 210 C GLY A 15 4.173 -15.353 -4.777 1.00 0.00 C ATOM 211 O GLY A 15 3.669 -14.395 -5.328 1.00 0.00 O ATOM 0 H GLY A 15 2.727 -16.908 -3.224 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.785 -14.565 -2.801 1.00 0.00 H new ATOM 0 HA3 GLY A 15 5.312 -15.412 -2.939 1.00 0.00 H new ATOM 215 N GLY A 16 4.655 -16.353 -5.463 1.00 0.00 N ATOM 216 CA GLY A 16 4.592 -16.334 -6.952 1.00 0.00 C ATOM 217 C GLY A 16 3.138 -16.481 -7.406 1.00 0.00 C ATOM 218 O GLY A 16 2.230 -15.964 -6.788 1.00 0.00 O ATOM 0 H GLY A 16 5.089 -17.182 -5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.010 -15.402 -7.332 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.195 -17.144 -7.362 1.00 0.00 H new ATOM 222 N THR A 17 2.913 -17.182 -8.483 1.00 0.00 N ATOM 223 CA THR A 17 1.520 -17.363 -8.978 1.00 0.00 C ATOM 224 C THR A 17 0.709 -18.152 -7.946 1.00 0.00 C ATOM 225 O THR A 17 0.774 -19.365 -7.888 1.00 0.00 O ATOM 226 CB THR A 17 1.545 -18.130 -10.302 1.00 0.00 C ATOM 227 OG1 THR A 17 2.731 -17.804 -11.013 1.00 0.00 O ATOM 228 CG2 THR A 17 0.324 -17.747 -11.140 1.00 0.00 C ATOM 0 H THR A 17 3.635 -17.638 -9.042 1.00 0.00 H new ATOM 0 HA THR A 17 1.060 -16.387 -9.132 1.00 0.00 H new ATOM 0 HB THR A 17 1.523 -19.201 -10.102 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.750 -18.296 -11.861 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.343 -18.294 -12.083 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.585 -17.998 -10.594 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.343 -16.676 -11.342 1.00 0.00 H new ATOM 236 N LYS A 18 -0.051 -17.474 -7.132 1.00 0.00 N ATOM 237 CA LYS A 18 -0.865 -18.185 -6.105 1.00 0.00 C ATOM 238 C LYS A 18 -2.099 -18.799 -6.760 1.00 0.00 C ATOM 239 O LYS A 18 -2.180 -18.934 -7.964 1.00 0.00 O ATOM 240 CB LYS A 18 -1.310 -17.197 -5.026 1.00 0.00 C ATOM 241 CG LYS A 18 -1.391 -17.918 -3.679 1.00 0.00 C ATOM 242 CD LYS A 18 -0.535 -17.176 -2.651 1.00 0.00 C ATOM 243 CE LYS A 18 -0.726 -17.812 -1.273 1.00 0.00 C ATOM 244 NZ LYS A 18 -1.240 -16.788 -0.320 1.00 0.00 N ATOM 0 H LYS A 18 -0.144 -16.458 -7.133 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.260 -18.972 -5.655 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.606 -16.367 -4.965 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.281 -16.773 -5.283 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.426 -17.964 -3.341 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.044 -18.946 -3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.515 -17.217 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.816 -16.123 -2.620 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.425 -18.646 -1.339 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.220 -18.217 -0.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.370 -17.220 0.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.558 -16.006 -0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.151 -16.422 -0.662 1.00 0.00 H new ATOM 258 N CYS A 19 -3.060 -19.170 -5.967 1.00 0.00 N ATOM 259 CA CYS A 19 -4.301 -19.779 -6.523 1.00 0.00 C ATOM 260 C CYS A 19 -5.366 -18.695 -6.699 1.00 0.00 C ATOM 261 O CYS A 19 -5.652 -17.939 -5.793 1.00 0.00 O ATOM 262 CB CYS A 19 -4.817 -20.852 -5.561 1.00 0.00 C ATOM 263 SG CYS A 19 -5.446 -22.259 -6.510 1.00 0.00 S ATOM 0 H CYS A 19 -3.042 -19.078 -4.951 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.083 -20.233 -7.490 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.016 -21.176 -4.897 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.607 -20.442 -4.931 1.00 0.00 H new ATOM 268 N CYS A 20 -5.956 -18.614 -7.860 1.00 0.00 N ATOM 269 CA CYS A 20 -7.003 -17.580 -8.095 1.00 0.00 C ATOM 270 C CYS A 20 -7.953 -17.534 -6.897 1.00 0.00 C ATOM 271 O CYS A 20 -8.071 -18.483 -6.148 1.00 0.00 O ATOM 272 CB CYS A 20 -7.792 -17.930 -9.358 1.00 0.00 C ATOM 273 SG CYS A 20 -6.641 -18.234 -10.722 1.00 0.00 S ATOM 0 H CYS A 20 -5.758 -19.220 -8.657 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.529 -16.606 -8.221 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.407 -18.813 -9.183 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.470 -17.115 -9.614 1.00 0.00 H new ATOM 278 N ARG A 21 -8.633 -16.434 -6.710 1.00 0.00 N ATOM 279 CA ARG A 21 -9.577 -16.325 -5.561 1.00 0.00 C ATOM 280 C ARG A 21 -8.800 -16.422 -4.247 1.00 0.00 C ATOM 281 O ARG A 21 -9.372 -16.572 -3.185 1.00 0.00 O ATOM 282 CB ARG A 21 -10.604 -17.456 -5.634 1.00 0.00 C ATOM 283 CG ARG A 21 -11.385 -17.350 -6.945 1.00 0.00 C ATOM 284 CD ARG A 21 -11.200 -18.636 -7.754 1.00 0.00 C ATOM 285 NE ARG A 21 -12.443 -18.918 -8.526 1.00 0.00 N ATOM 286 CZ ARG A 21 -12.614 -20.085 -9.084 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.122 -20.319 -10.269 1.00 0.00 N ATOM 288 NH2 ARG A 21 -13.275 -21.018 -8.455 1.00 0.00 N ATOM 0 H ARG A 21 -8.575 -15.607 -7.304 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.092 -15.365 -5.606 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.102 -18.422 -5.574 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.286 -17.398 -4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -12.443 -17.187 -6.738 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -11.036 -16.492 -7.520 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.353 -18.533 -8.432 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -10.976 -19.469 -7.088 1.00 0.00 H new ATOM 0 HE ARG A 21 -13.160 -18.199 -8.618 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -11.604 -19.590 -10.759 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.255 -21.231 -10.706 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -13.658 -20.835 -7.527 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -13.409 -21.930 -8.891 1.00 0.00 H new ATOM 302 N GLY A 22 -7.499 -16.339 -4.308 1.00 0.00 N ATOM 303 CA GLY A 22 -6.687 -16.426 -3.062 1.00 0.00 C ATOM 304 C GLY A 22 -7.034 -17.713 -2.313 1.00 0.00 C ATOM 305 O GLY A 22 -7.947 -17.751 -1.512 1.00 0.00 O ATOM 0 H GLY A 22 -6.964 -16.215 -5.167 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.625 -16.410 -3.306 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.881 -15.561 -2.428 1.00 0.00 H new ATOM 309 N ARG A 23 -6.311 -18.770 -2.566 1.00 0.00 N ATOM 310 CA ARG A 23 -6.598 -20.054 -1.868 1.00 0.00 C ATOM 311 C ARG A 23 -5.384 -20.456 -1.025 1.00 0.00 C ATOM 312 O ARG A 23 -4.273 -20.055 -1.314 1.00 0.00 O ATOM 313 CB ARG A 23 -6.886 -21.145 -2.902 1.00 0.00 C ATOM 314 CG ARG A 23 -7.848 -20.604 -3.961 1.00 0.00 C ATOM 315 CD ARG A 23 -9.231 -21.228 -3.762 1.00 0.00 C ATOM 316 NE ARG A 23 -9.753 -21.707 -5.074 1.00 0.00 N ATOM 317 CZ ARG A 23 -11.012 -22.027 -5.200 1.00 0.00 C ATOM 318 NH1 ARG A 23 -11.927 -21.347 -4.564 1.00 0.00 N ATOM 319 NH2 ARG A 23 -11.357 -23.027 -5.964 1.00 0.00 N ATOM 0 H ARG A 23 -5.534 -18.799 -3.226 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.466 -19.931 -1.221 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.957 -21.470 -3.371 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.319 -22.018 -2.414 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.913 -19.518 -3.887 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.474 -20.834 -4.959 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.170 -22.058 -3.058 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.914 -20.495 -3.332 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.125 -21.785 -5.874 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.658 -20.564 -3.968 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.911 -21.598 -4.664 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.643 -23.558 -6.462 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -12.341 -23.278 -6.063 1.00 0.00 H new ATOM 333 N PRO A 24 -5.631 -21.238 -0.005 1.00 0.00 N ATOM 334 CA PRO A 24 -4.567 -21.708 0.898 1.00 0.00 C ATOM 335 C PRO A 24 -3.539 -22.526 0.111 1.00 0.00 C ATOM 336 O PRO A 24 -3.887 -23.343 -0.718 1.00 0.00 O ATOM 337 CB PRO A 24 -5.285 -22.587 1.929 1.00 0.00 C ATOM 338 CG PRO A 24 -6.793 -22.603 1.566 1.00 0.00 C ATOM 339 CD PRO A 24 -6.986 -21.717 0.324 1.00 0.00 C ATOM 0 HA PRO A 24 -4.027 -20.888 1.371 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -4.878 -23.598 1.919 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -5.138 -22.194 2.935 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -7.127 -23.621 1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.390 -22.230 2.398 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -7.419 -22.281 -0.502 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.661 -20.886 0.531 1.00 0.00 H new ATOM 347 N CYS A 25 -2.276 -22.313 0.360 1.00 0.00 N ATOM 348 CA CYS A 25 -1.236 -23.081 -0.379 1.00 0.00 C ATOM 349 C CYS A 25 -0.900 -24.344 0.423 1.00 0.00 C ATOM 350 O CYS A 25 0.008 -24.354 1.231 1.00 0.00 O ATOM 351 CB CYS A 25 0.022 -22.219 -0.526 1.00 0.00 C ATOM 352 SG CYS A 25 0.389 -21.891 -2.276 1.00 0.00 S ATOM 0 H CYS A 25 -1.921 -21.642 1.041 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.602 -23.354 -1.369 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.116 -21.276 0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.869 -22.724 -0.062 1.00 0.00 H new ATOM 357 N ARG A 26 -1.625 -25.408 0.206 1.00 0.00 N ATOM 358 CA ARG A 26 -1.351 -26.669 0.955 1.00 0.00 C ATOM 359 C ARG A 26 0.092 -27.131 0.728 1.00 0.00 C ATOM 360 O ARG A 26 0.526 -27.328 -0.389 1.00 0.00 O ATOM 361 CB ARG A 26 -2.311 -27.760 0.476 1.00 0.00 C ATOM 362 CG ARG A 26 -2.979 -28.419 1.686 1.00 0.00 C ATOM 363 CD ARG A 26 -3.154 -29.915 1.419 1.00 0.00 C ATOM 364 NE ARG A 26 -1.830 -30.594 1.504 1.00 0.00 N ATOM 365 CZ ARG A 26 -1.759 -31.895 1.442 1.00 0.00 C ATOM 366 NH1 ARG A 26 -2.753 -32.581 0.947 1.00 0.00 N ATOM 367 NH2 ARG A 26 -0.694 -32.511 1.876 1.00 0.00 N ATOM 0 H ARG A 26 -2.397 -25.459 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.496 -26.482 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.067 -27.331 -0.181 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.769 -28.506 -0.105 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.372 -28.266 2.578 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.948 -27.957 1.877 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.843 -30.347 2.145 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.592 -30.070 0.433 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.979 -30.041 1.611 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.586 -32.100 0.608 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.697 -33.598 0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 26 0.083 -31.975 2.264 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.638 -33.528 1.828 1.00 0.00 H new ATOM 381 N CYS A 27 0.835 -27.309 1.787 1.00 0.00 N ATOM 382 CA CYS A 27 2.251 -27.759 1.650 1.00 0.00 C ATOM 383 C CYS A 27 2.668 -28.520 2.910 1.00 0.00 C ATOM 384 O CYS A 27 1.859 -28.801 3.773 1.00 0.00 O ATOM 385 CB CYS A 27 3.172 -26.553 1.459 1.00 0.00 C ATOM 386 SG CYS A 27 4.070 -26.737 -0.102 1.00 0.00 S ATOM 0 H CYS A 27 0.521 -27.161 2.746 1.00 0.00 H new ATOM 0 HA CYS A 27 2.333 -28.411 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.589 -25.632 1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.873 -26.480 2.290 1.00 0.00 H new ATOM 391 N SER A 28 3.924 -28.857 3.025 1.00 0.00 N ATOM 392 CA SER A 28 4.388 -29.600 4.231 1.00 0.00 C ATOM 393 C SER A 28 5.363 -28.730 5.028 1.00 0.00 C ATOM 394 O SER A 28 4.967 -27.946 5.867 1.00 0.00 O ATOM 395 CB SER A 28 5.089 -30.890 3.799 1.00 0.00 C ATOM 396 OG SER A 28 4.167 -31.969 3.849 1.00 0.00 O ATOM 0 H SER A 28 4.648 -28.650 2.337 1.00 0.00 H new ATOM 0 HA SER A 28 3.529 -29.845 4.856 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.484 -30.781 2.789 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.937 -31.092 4.453 1.00 0.00 H new ATOM 0 HG SER A 28 4.615 -32.795 3.571 1.00 0.00 H new ATOM 402 N MET A 29 6.637 -28.860 4.773 1.00 0.00 N ATOM 403 CA MET A 29 7.633 -28.039 5.518 1.00 0.00 C ATOM 404 C MET A 29 8.665 -27.472 4.540 1.00 0.00 C ATOM 405 O MET A 29 9.832 -27.803 4.593 1.00 0.00 O ATOM 406 CB MET A 29 8.342 -28.915 6.553 1.00 0.00 C ATOM 407 CG MET A 29 7.416 -29.145 7.749 1.00 0.00 C ATOM 408 SD MET A 29 7.896 -28.046 9.104 1.00 0.00 S ATOM 409 CE MET A 29 6.386 -27.047 9.135 1.00 0.00 C ATOM 0 H MET A 29 7.030 -29.499 4.082 1.00 0.00 H new ATOM 0 HA MET A 29 7.122 -27.219 6.022 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.621 -29.870 6.107 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.264 -28.435 6.881 1.00 0.00 H new ATOM 0 HG2 MET A 29 6.381 -28.956 7.463 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.473 -30.184 8.072 1.00 0.00 H new ATOM 0 HE1 MET A 29 6.467 -26.290 9.915 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.252 -26.560 8.169 1.00 0.00 H new ATOM 0 HE3 MET A 29 5.529 -27.689 9.340 1.00 0.00 H new ATOM 419 N ILE A 30 8.244 -26.619 3.646 1.00 0.00 N ATOM 420 CA ILE A 30 9.204 -26.032 2.667 1.00 0.00 C ATOM 421 C ILE A 30 8.614 -24.749 2.084 1.00 0.00 C ATOM 422 O ILE A 30 9.252 -23.715 2.054 1.00 0.00 O ATOM 423 CB ILE A 30 9.484 -27.024 1.524 1.00 0.00 C ATOM 424 CG1 ILE A 30 8.701 -28.323 1.735 1.00 0.00 C ATOM 425 CG2 ILE A 30 10.981 -27.338 1.484 1.00 0.00 C ATOM 426 CD1 ILE A 30 8.849 -29.212 0.498 1.00 0.00 C ATOM 0 H ILE A 30 7.279 -26.303 3.551 1.00 0.00 H new ATOM 0 HA ILE A 30 10.139 -25.813 3.183 1.00 0.00 H new ATOM 0 HB ILE A 30 9.170 -26.573 0.583 1.00 0.00 H new ATOM 0 HG12 ILE A 30 9.071 -28.844 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 30 7.649 -28.101 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 30 11.184 -28.041 0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 30 11.541 -26.418 1.315 1.00 0.00 H new ATOM 0 HG23 ILE A 30 11.286 -27.779 2.433 1.00 0.00 H new ATOM 0 HD11 ILE A 30 8.292 -30.137 0.646 1.00 0.00 H new ATOM 0 HD12 ILE A 30 8.458 -28.689 -0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 30 9.902 -29.444 0.340 1.00 0.00 H new ATOM 438 N GLY A 31 7.399 -24.808 1.623 1.00 0.00 N ATOM 439 CA GLY A 31 6.761 -23.595 1.040 1.00 0.00 C ATOM 440 C GLY A 31 6.952 -23.602 -0.478 1.00 0.00 C ATOM 441 O GLY A 31 6.903 -22.575 -1.125 1.00 0.00 O ATOM 0 H GLY A 31 6.817 -25.646 1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.699 -23.576 1.284 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.203 -22.696 1.469 1.00 0.00 H new ATOM 445 N THR A 32 7.171 -24.754 -1.050 1.00 0.00 N ATOM 446 CA THR A 32 7.366 -24.830 -2.526 1.00 0.00 C ATOM 447 C THR A 32 6.335 -25.788 -3.125 1.00 0.00 C ATOM 448 O THR A 32 5.270 -25.383 -3.545 1.00 0.00 O ATOM 449 CB THR A 32 8.776 -25.341 -2.831 1.00 0.00 C ATOM 450 OG1 THR A 32 9.197 -26.215 -1.792 1.00 0.00 O ATOM 451 CG2 THR A 32 9.741 -24.158 -2.926 1.00 0.00 C ATOM 0 H THR A 32 7.223 -25.647 -0.559 1.00 0.00 H new ATOM 0 HA THR A 32 7.239 -23.839 -2.961 1.00 0.00 H new ATOM 0 HB THR A 32 8.770 -25.879 -3.779 1.00 0.00 H new ATOM 0 HG1 THR A 32 10.099 -26.544 -1.987 1.00 0.00 H new ATOM 0 HG21 THR A 32 10.745 -24.524 -3.143 1.00 0.00 H new ATOM 0 HG22 THR A 32 9.418 -23.488 -3.723 1.00 0.00 H new ATOM 0 HG23 THR A 32 9.749 -23.618 -1.979 1.00 0.00 H new ATOM 459 N ASN A 33 6.641 -27.057 -3.168 1.00 0.00 N ATOM 460 CA ASN A 33 5.675 -28.037 -3.740 1.00 0.00 C ATOM 461 C ASN A 33 4.373 -27.987 -2.939 1.00 0.00 C ATOM 462 O ASN A 33 4.191 -28.720 -1.986 1.00 0.00 O ATOM 463 CB ASN A 33 6.270 -29.444 -3.666 1.00 0.00 C ATOM 464 CG ASN A 33 7.031 -29.744 -4.959 1.00 0.00 C ATOM 465 OD1 ASN A 33 6.758 -30.724 -5.623 1.00 0.00 O ATOM 466 ND2 ASN A 33 7.980 -28.936 -5.346 1.00 0.00 N ATOM 0 H ASN A 33 7.517 -27.456 -2.832 1.00 0.00 H new ATOM 0 HA ASN A 33 5.472 -27.787 -4.781 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.940 -29.522 -2.810 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.478 -30.178 -3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.493 -29.127 -6.207 1.00 0.00 H new ATOM 0 HD22 ASN A 33 8.209 -28.113 -4.788 1.00 0.00 H new ATOM 473 N CYS A 34 3.465 -27.134 -3.321 1.00 0.00 N ATOM 474 CA CYS A 34 2.175 -27.034 -2.584 1.00 0.00 C ATOM 475 C CYS A 34 1.015 -27.324 -3.541 1.00 0.00 C ATOM 476 O CYS A 34 1.032 -26.926 -4.689 1.00 0.00 O ATOM 477 CB CYS A 34 2.022 -25.617 -2.025 1.00 0.00 C ATOM 478 SG CYS A 34 3.541 -25.116 -1.181 1.00 0.00 S ATOM 0 H CYS A 34 3.561 -26.500 -4.114 1.00 0.00 H new ATOM 0 HA CYS A 34 2.165 -27.757 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.799 -24.921 -2.833 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.182 -25.580 -1.331 1.00 0.00 H new ATOM 483 N GLU A 35 0.007 -28.015 -3.080 1.00 0.00 N ATOM 484 CA GLU A 35 -1.151 -28.326 -3.966 1.00 0.00 C ATOM 485 C GLU A 35 -2.322 -27.408 -3.611 1.00 0.00 C ATOM 486 O GLU A 35 -2.897 -27.504 -2.545 1.00 0.00 O ATOM 487 CB GLU A 35 -1.568 -29.784 -3.768 1.00 0.00 C ATOM 488 CG GLU A 35 -0.566 -30.701 -4.472 1.00 0.00 C ATOM 489 CD GLU A 35 0.327 -31.380 -3.431 1.00 0.00 C ATOM 490 OE1 GLU A 35 0.127 -31.131 -2.254 1.00 0.00 O ATOM 491 OE2 GLU A 35 1.197 -32.137 -3.830 1.00 0.00 O ATOM 0 H GLU A 35 -0.064 -28.377 -2.129 1.00 0.00 H new ATOM 0 HA GLU A 35 -0.866 -28.169 -5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -1.609 -30.021 -2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -2.569 -29.945 -4.169 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.095 -31.453 -5.058 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.043 -30.125 -5.168 1.00 0.00 H new ATOM 498 N CYS A 36 -2.681 -26.519 -4.495 1.00 0.00 N ATOM 499 CA CYS A 36 -3.816 -25.596 -4.207 1.00 0.00 C ATOM 500 C CYS A 36 -5.047 -26.408 -3.799 1.00 0.00 C ATOM 501 O CYS A 36 -5.542 -27.223 -4.551 1.00 0.00 O ATOM 502 CB CYS A 36 -4.136 -24.776 -5.459 1.00 0.00 C ATOM 503 SG CYS A 36 -5.593 -23.747 -5.150 1.00 0.00 S ATOM 0 H CYS A 36 -2.238 -26.391 -5.405 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.540 -24.925 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.284 -24.149 -5.724 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.319 -25.439 -6.304 1.00 0.00 H new ATOM 508 N THR A 37 -5.544 -26.191 -2.612 1.00 0.00 N ATOM 509 CA THR A 37 -6.744 -26.950 -2.156 1.00 0.00 C ATOM 510 C THR A 37 -8.003 -26.110 -2.415 1.00 0.00 C ATOM 511 O THR A 37 -8.046 -24.949 -2.061 1.00 0.00 O ATOM 512 CB THR A 37 -6.623 -27.235 -0.657 1.00 0.00 C ATOM 513 OG1 THR A 37 -5.344 -26.819 -0.199 1.00 0.00 O ATOM 514 CG2 THR A 37 -6.795 -28.734 -0.404 1.00 0.00 C ATOM 0 H THR A 37 -5.172 -25.522 -1.938 1.00 0.00 H new ATOM 0 HA THR A 37 -6.813 -27.891 -2.702 1.00 0.00 H new ATOM 0 HB THR A 37 -7.398 -26.688 -0.120 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.369 -26.696 0.773 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.709 -28.935 0.664 1.00 0.00 H new ATOM 0 HG22 THR A 37 -7.777 -29.052 -0.755 1.00 0.00 H new ATOM 0 HG23 THR A 37 -6.022 -29.285 -0.941 1.00 0.00 H new ATOM 522 N PRO A 38 -8.992 -26.720 -3.025 1.00 0.00 N ATOM 523 CA PRO A 38 -10.258 -26.032 -3.335 1.00 0.00 C ATOM 524 C PRO A 38 -10.946 -25.577 -2.044 1.00 0.00 C ATOM 525 O PRO A 38 -10.387 -25.656 -0.969 1.00 0.00 O ATOM 526 CB PRO A 38 -11.111 -27.082 -4.058 1.00 0.00 C ATOM 527 CG PRO A 38 -10.283 -28.392 -4.133 1.00 0.00 C ATOM 528 CD PRO A 38 -8.931 -28.129 -3.451 1.00 0.00 C ATOM 0 HA PRO A 38 -10.105 -25.140 -3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -12.045 -27.250 -3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.374 -26.738 -5.058 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.810 -29.207 -3.636 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.136 -28.693 -5.170 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.781 -28.793 -2.600 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.102 -28.299 -4.138 1.00 0.00 H new ATOM 536 N ARG A 39 -12.157 -25.101 -2.145 1.00 0.00 N ATOM 537 CA ARG A 39 -12.883 -24.641 -0.928 1.00 0.00 C ATOM 538 C ARG A 39 -14.118 -23.839 -1.344 1.00 0.00 C ATOM 539 O ARG A 39 -14.152 -23.238 -2.400 1.00 0.00 O ATOM 540 CB ARG A 39 -11.961 -23.756 -0.086 1.00 0.00 C ATOM 541 CG ARG A 39 -11.706 -24.427 1.265 1.00 0.00 C ATOM 542 CD ARG A 39 -10.945 -23.462 2.177 1.00 0.00 C ATOM 543 NE ARG A 39 -11.034 -23.938 3.587 1.00 0.00 N ATOM 544 CZ ARG A 39 -10.942 -25.212 3.853 1.00 0.00 C ATOM 545 NH1 ARG A 39 -9.772 -25.789 3.879 1.00 0.00 N ATOM 546 NH2 ARG A 39 -12.018 -25.908 4.093 1.00 0.00 N ATOM 0 H ARG A 39 -12.675 -25.011 -3.019 1.00 0.00 H new ATOM 0 HA ARG A 39 -13.191 -25.506 -0.341 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -11.018 -23.594 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -12.415 -22.776 0.062 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -12.652 -24.711 1.726 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.131 -25.343 1.126 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.902 -23.399 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -11.363 -22.459 2.093 1.00 0.00 H new ATOM 0 HE ARG A 39 -11.167 -23.267 4.344 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.930 -25.244 3.691 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.699 -26.785 4.087 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.932 -25.457 4.073 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.945 -26.904 4.301 1.00 0.00 H new ATOM 560 N LEU A 40 -15.135 -23.826 -0.525 1.00 0.00 N ATOM 561 CA LEU A 40 -16.364 -23.063 -0.878 1.00 0.00 C ATOM 562 C LEU A 40 -16.341 -21.702 -0.179 1.00 0.00 C ATOM 563 O LEU A 40 -16.537 -21.603 1.015 1.00 0.00 O ATOM 564 CB LEU A 40 -17.599 -23.847 -0.426 1.00 0.00 C ATOM 565 CG LEU A 40 -18.252 -24.512 -1.639 1.00 0.00 C ATOM 566 CD1 LEU A 40 -17.733 -25.944 -1.778 1.00 0.00 C ATOM 567 CD2 LEU A 40 -19.770 -24.535 -1.453 1.00 0.00 C ATOM 0 H LEU A 40 -15.167 -24.311 0.372 1.00 0.00 H new ATOM 0 HA LEU A 40 -16.401 -22.916 -1.957 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.316 -24.602 0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.309 -23.179 0.062 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.005 -23.948 -2.538 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -18.199 -26.417 -2.642 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.651 -25.928 -1.912 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -17.979 -26.509 -0.879 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -20.235 -25.009 -2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -20.018 -25.098 -0.553 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -20.140 -23.514 -1.356 1.00 0.00 H new ATOM 579 N ILE A 41 -16.103 -20.651 -0.915 1.00 0.00 N ATOM 580 CA ILE A 41 -16.067 -19.297 -0.293 1.00 0.00 C ATOM 581 C ILE A 41 -17.330 -18.528 -0.679 1.00 0.00 C ATOM 582 O ILE A 41 -17.855 -17.748 0.090 1.00 0.00 O ATOM 583 CB ILE A 41 -14.836 -18.538 -0.791 1.00 0.00 C ATOM 584 CG1 ILE A 41 -13.569 -19.256 -0.323 1.00 0.00 C ATOM 585 CG2 ILE A 41 -14.853 -17.116 -0.226 1.00 0.00 C ATOM 586 CD1 ILE A 41 -13.519 -19.255 1.206 1.00 0.00 C ATOM 0 H ILE A 41 -15.932 -20.671 -1.920 1.00 0.00 H new ATOM 0 HA ILE A 41 -16.017 -19.396 0.791 1.00 0.00 H new ATOM 0 HB ILE A 41 -14.849 -18.498 -1.880 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -13.559 -20.280 -0.697 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -12.686 -18.760 -0.727 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -13.976 -16.573 -0.580 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -15.756 -16.603 -0.558 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -14.839 -17.157 0.863 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -12.617 -19.766 1.541 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -13.510 -18.227 1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -14.395 -19.771 1.599 1.00 0.00 H new ATOM 598 N MET A 42 -17.822 -18.742 -1.868 1.00 0.00 N ATOM 599 CA MET A 42 -19.051 -18.025 -2.307 1.00 0.00 C ATOM 600 C MET A 42 -20.283 -18.718 -1.717 1.00 0.00 C ATOM 601 O MET A 42 -21.382 -18.208 -1.786 1.00 0.00 O ATOM 602 CB MET A 42 -19.137 -18.047 -3.834 1.00 0.00 C ATOM 603 CG MET A 42 -18.961 -16.627 -4.376 1.00 0.00 C ATOM 604 SD MET A 42 -20.333 -16.232 -5.490 1.00 0.00 S ATOM 605 CE MET A 42 -19.463 -16.561 -7.043 1.00 0.00 C ATOM 0 H MET A 42 -17.425 -19.383 -2.555 1.00 0.00 H new ATOM 0 HA MET A 42 -19.013 -16.992 -1.960 1.00 0.00 H new ATOM 0 HB2 MET A 42 -18.367 -18.702 -4.243 1.00 0.00 H new ATOM 0 HB3 MET A 42 -20.099 -18.451 -4.149 1.00 0.00 H new ATOM 0 HG2 MET A 42 -18.930 -15.913 -3.553 1.00 0.00 H new ATOM 0 HG3 MET A 42 -18.012 -16.544 -4.906 1.00 0.00 H new ATOM 0 HE1 MET A 42 -20.134 -16.378 -7.882 1.00 0.00 H new ATOM 0 HE2 MET A 42 -18.597 -15.904 -7.121 1.00 0.00 H new ATOM 0 HE3 MET A 42 -19.133 -17.600 -7.062 1.00 0.00 H new ATOM 615 N GLU A 43 -20.102 -19.875 -1.138 1.00 0.00 N ATOM 616 CA GLU A 43 -21.254 -20.611 -0.539 1.00 0.00 C ATOM 617 C GLU A 43 -22.382 -20.735 -1.573 1.00 0.00 C ATOM 618 O GLU A 43 -22.327 -20.156 -2.640 1.00 0.00 O ATOM 619 CB GLU A 43 -21.734 -19.870 0.728 1.00 0.00 C ATOM 620 CG GLU A 43 -22.980 -19.017 0.447 1.00 0.00 C ATOM 621 CD GLU A 43 -22.951 -17.769 1.333 1.00 0.00 C ATOM 622 OE1 GLU A 43 -23.147 -17.912 2.528 1.00 0.00 O ATOM 623 OE2 GLU A 43 -22.734 -16.693 0.800 1.00 0.00 O ATOM 0 H GLU A 43 -19.201 -20.345 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 43 -20.946 -21.616 -0.252 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -21.958 -20.595 1.511 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -20.933 -19.233 1.103 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -23.008 -18.730 -0.604 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -23.883 -19.596 0.644 1.00 0.00 H new ATOM 630 N GLY A 44 -23.401 -21.489 -1.263 1.00 0.00 N ATOM 631 CA GLY A 44 -24.528 -21.650 -2.224 1.00 0.00 C ATOM 632 C GLY A 44 -25.538 -20.519 -2.020 1.00 0.00 C ATOM 633 O GLY A 44 -26.151 -20.402 -0.979 1.00 0.00 O ATOM 0 H GLY A 44 -23.502 -22.000 -0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -24.152 -21.636 -3.247 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -25.012 -22.615 -2.075 1.00 0.00 H new ATOM 637 N LEU A 45 -25.715 -19.685 -3.007 1.00 0.00 N ATOM 638 CA LEU A 45 -26.685 -18.563 -2.868 1.00 0.00 C ATOM 639 C LEU A 45 -28.103 -19.083 -3.107 1.00 0.00 C ATOM 640 O LEU A 45 -28.606 -19.058 -4.213 1.00 0.00 O ATOM 641 CB LEU A 45 -26.361 -17.477 -3.895 1.00 0.00 C ATOM 642 CG LEU A 45 -24.979 -16.891 -3.599 1.00 0.00 C ATOM 643 CD1 LEU A 45 -24.096 -17.014 -4.842 1.00 0.00 C ATOM 644 CD2 LEU A 45 -25.121 -15.416 -3.218 1.00 0.00 C ATOM 0 H LEU A 45 -25.230 -19.732 -3.903 1.00 0.00 H new ATOM 0 HA LEU A 45 -26.615 -18.145 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -26.382 -17.895 -4.901 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -27.116 -16.692 -3.860 1.00 0.00 H new ATOM 0 HG LEU A 45 -24.522 -17.437 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -23.111 -16.597 -4.632 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -23.994 -18.065 -5.114 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -24.552 -16.468 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -24.137 -14.998 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -25.578 -14.869 -4.043 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -25.750 -15.328 -2.332 1.00 0.00 H new ATOM 656 N SER A 46 -28.751 -19.557 -2.078 1.00 0.00 N ATOM 657 CA SER A 46 -30.136 -20.080 -2.247 1.00 0.00 C ATOM 658 C SER A 46 -30.816 -20.166 -0.879 1.00 0.00 C ATOM 659 O SER A 46 -30.208 -19.925 0.144 1.00 0.00 O ATOM 660 CB SER A 46 -30.082 -21.472 -2.878 1.00 0.00 C ATOM 661 OG SER A 46 -29.957 -21.348 -4.288 1.00 0.00 O ATOM 0 H SER A 46 -28.381 -19.605 -1.129 1.00 0.00 H new ATOM 0 HA SER A 46 -30.702 -19.410 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 46 -29.239 -22.033 -2.475 1.00 0.00 H new ATOM 0 HB3 SER A 46 -30.984 -22.031 -2.630 1.00 0.00 H new ATOM 0 HG SER A 46 -29.672 -20.438 -4.512 1.00 0.00 H new ATOM 667 N PHE A 47 -32.075 -20.506 -0.853 1.00 0.00 N ATOM 668 CA PHE A 47 -32.792 -20.607 0.448 1.00 0.00 C ATOM 669 C PHE A 47 -32.218 -21.770 1.258 1.00 0.00 C ATOM 670 O PHE A 47 -31.781 -21.603 2.380 1.00 0.00 O ATOM 671 CB PHE A 47 -34.281 -20.848 0.193 1.00 0.00 C ATOM 672 CG PHE A 47 -35.064 -19.568 0.491 1.00 0.00 C ATOM 673 CD1 PHE A 47 -34.487 -18.328 0.278 1.00 0.00 C ATOM 674 CD2 PHE A 47 -36.356 -19.634 0.979 1.00 0.00 C ATOM 675 CE1 PHE A 47 -35.194 -17.174 0.549 1.00 0.00 C ATOM 676 CE2 PHE A 47 -37.062 -18.479 1.247 1.00 0.00 C ATOM 677 CZ PHE A 47 -36.480 -17.249 1.032 1.00 0.00 C ATOM 0 H PHE A 47 -32.638 -20.718 -1.677 1.00 0.00 H new ATOM 0 HA PHE A 47 -32.665 -19.679 1.005 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -34.439 -21.151 -0.842 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -34.641 -21.662 0.822 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -33.478 -18.263 -0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -36.816 -20.596 1.152 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -34.737 -16.210 0.382 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -38.072 -18.539 1.626 1.00 0.00 H new ATOM 0 HZ PHE A 47 -37.032 -16.345 1.242 1.00 0.00 H new ATOM 687 N ALA A 48 -32.215 -22.950 0.701 1.00 0.00 N ATOM 688 CA ALA A 48 -31.668 -24.122 1.440 1.00 0.00 C ATOM 689 C ALA A 48 -32.387 -24.256 2.785 1.00 0.00 C ATOM 690 O ALA A 48 -33.549 -23.893 2.851 1.00 0.00 O ATOM 691 CB ALA A 48 -30.171 -23.921 1.681 1.00 0.00 C ATOM 692 OXT ALA A 48 -31.761 -24.720 3.724 1.00 0.00 O ATOM 0 H ALA A 48 -32.568 -23.153 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 48 -31.823 -25.027 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -29.771 -24.779 2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -29.658 -23.824 0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -30.015 -23.017 2.269 1.00 0.00 H new TER 698 ALA A 48