USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 339 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 30:sc= 0.621! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.849 K(o=-0.85,f=-3.9!) USER MOD Single : A 17 THR OG1 : rot 7:sc= 0.764 USER MOD Single : A 20 ASN : amide:sc= -3.03 X(o=-3,f=-3.2) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 CYS SG : rot 1:sc= 0.431 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 48:sc= 1.18 USER MOD Single : A 44 TYR OH : rot 139:sc= -2.16! USER MOD Single : A 45 GLN : amide:sc= -1.23 K(o=-1.2,f=-2.7) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -29.605 6.531 -0.081 1.00 0.00 N ATOM 2 CA GLY A 1 -29.995 5.513 0.876 1.00 0.00 C ATOM 3 C GLY A 1 -28.802 4.863 1.549 1.00 0.00 C ATOM 4 O GLY A 1 -28.473 5.185 2.691 1.00 0.00 O ATOM 0 H1 GLY A 1 -30.455 6.945 -0.513 1.00 0.00 H new ATOM 0 H2 GLY A 1 -29.066 7.276 0.405 1.00 0.00 H new ATOM 0 H3 GLY A 1 -29.013 6.103 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -30.638 5.959 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.584 4.748 0.369 1.00 0.00 H new ATOM 8 N SER A 2 -28.153 3.945 0.840 1.00 0.00 N ATOM 9 CA SER A 2 -26.992 3.244 1.378 1.00 0.00 C ATOM 10 C SER A 2 -26.131 2.677 0.253 1.00 0.00 C ATOM 11 O SER A 2 -26.634 2.336 -0.818 1.00 0.00 O ATOM 12 CB SER A 2 -27.438 2.117 2.311 1.00 0.00 C ATOM 13 OG SER A 2 -27.880 0.989 1.575 1.00 0.00 O ATOM 0 H SER A 2 -28.411 3.669 -0.108 1.00 0.00 H new ATOM 0 HA SER A 2 -26.396 3.960 1.944 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.611 1.830 2.960 1.00 0.00 H new ATOM 0 HB3 SER A 2 -28.242 2.472 2.956 1.00 0.00 H new ATOM 0 HG SER A 2 -28.158 0.282 2.195 1.00 0.00 H new ATOM 19 N SER A 3 -24.830 2.579 0.504 1.00 0.00 N ATOM 20 CA SER A 3 -23.896 2.057 -0.487 1.00 0.00 C ATOM 21 C SER A 3 -22.576 1.660 0.166 1.00 0.00 C ATOM 22 O SER A 3 -21.904 2.485 0.784 1.00 0.00 O ATOM 23 CB SER A 3 -23.646 3.098 -1.580 1.00 0.00 C ATOM 24 OG SER A 3 -22.858 4.170 -1.092 1.00 0.00 O ATOM 0 H SER A 3 -24.398 2.854 1.386 1.00 0.00 H new ATOM 0 HA SER A 3 -24.340 1.168 -0.936 1.00 0.00 H new ATOM 0 HB2 SER A 3 -23.143 2.629 -2.426 1.00 0.00 H new ATOM 0 HB3 SER A 3 -24.598 3.480 -1.947 1.00 0.00 H new ATOM 0 HG SER A 3 -22.262 3.843 -0.386 1.00 0.00 H new ATOM 30 N GLY A 4 -22.211 0.390 0.023 1.00 0.00 N ATOM 31 CA GLY A 4 -20.972 -0.096 0.603 1.00 0.00 C ATOM 32 C GLY A 4 -21.037 -0.185 2.115 1.00 0.00 C ATOM 33 O GLY A 4 -21.298 0.809 2.792 1.00 0.00 O ATOM 0 H GLY A 4 -22.751 -0.311 -0.484 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.744 -1.080 0.193 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.155 0.566 0.316 1.00 0.00 H new ATOM 37 N SER A 5 -20.801 -1.381 2.646 1.00 0.00 N ATOM 38 CA SER A 5 -20.839 -1.598 4.088 1.00 0.00 C ATOM 39 C SER A 5 -19.437 -1.522 4.686 1.00 0.00 C ATOM 40 O SER A 5 -19.154 -0.669 5.527 1.00 0.00 O ATOM 41 CB SER A 5 -21.468 -2.956 4.404 1.00 0.00 C ATOM 42 OG SER A 5 -22.015 -2.973 5.711 1.00 0.00 O ATOM 0 H SER A 5 -20.582 -2.214 2.100 1.00 0.00 H new ATOM 0 HA SER A 5 -21.448 -0.811 4.533 1.00 0.00 H new ATOM 0 HB2 SER A 5 -22.249 -3.177 3.677 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.716 -3.739 4.311 1.00 0.00 H new ATOM 0 HG SER A 5 -22.412 -3.851 5.888 1.00 0.00 H new ATOM 48 N SER A 6 -18.563 -2.422 4.245 1.00 0.00 N ATOM 49 CA SER A 6 -17.192 -2.461 4.738 1.00 0.00 C ATOM 50 C SER A 6 -16.197 -2.357 3.586 1.00 0.00 C ATOM 51 O SER A 6 -15.927 -3.337 2.894 1.00 0.00 O ATOM 52 CB SER A 6 -16.946 -3.750 5.524 1.00 0.00 C ATOM 53 OG SER A 6 -17.779 -3.817 6.668 1.00 0.00 O ATOM 0 H SER A 6 -18.781 -3.134 3.547 1.00 0.00 H new ATOM 0 HA SER A 6 -17.046 -1.607 5.400 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.133 -4.612 4.883 1.00 0.00 H new ATOM 0 HB3 SER A 6 -15.901 -3.800 5.828 1.00 0.00 H new ATOM 0 HG SER A 6 -17.604 -4.651 7.152 1.00 0.00 H new ATOM 59 N GLY A 7 -15.654 -1.159 3.388 1.00 0.00 N ATOM 60 CA GLY A 7 -14.695 -0.947 2.319 1.00 0.00 C ATOM 61 C GLY A 7 -13.370 -0.413 2.826 1.00 0.00 C ATOM 62 O GLY A 7 -13.214 0.781 3.081 1.00 0.00 O ATOM 0 H GLY A 7 -15.861 -0.332 3.948 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.527 -1.887 1.794 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.112 -0.247 1.595 1.00 0.00 H new ATOM 66 N PRO A 8 -12.386 -1.312 2.982 1.00 0.00 N ATOM 67 CA PRO A 8 -11.051 -0.947 3.465 1.00 0.00 C ATOM 68 C PRO A 8 -10.271 -0.123 2.446 1.00 0.00 C ATOM 69 O PRO A 8 -10.761 0.156 1.352 1.00 0.00 O ATOM 70 CB PRO A 8 -10.373 -2.301 3.688 1.00 0.00 C ATOM 71 CG PRO A 8 -11.079 -3.235 2.767 1.00 0.00 C ATOM 72 CD PRO A 8 -12.501 -2.752 2.697 1.00 0.00 C ATOM 0 HA PRO A 8 -11.097 -0.325 4.359 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.308 -2.252 3.462 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.464 -2.623 4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -10.617 -3.233 1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -11.032 -4.259 3.138 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.939 -2.934 1.716 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -13.133 -3.257 3.427 1.00 0.00 H new ATOM 80 N VAL A 9 -9.053 0.264 2.812 1.00 0.00 N ATOM 81 CA VAL A 9 -8.204 1.055 1.929 1.00 0.00 C ATOM 82 C VAL A 9 -7.094 0.202 1.325 1.00 0.00 C ATOM 83 O VAL A 9 -6.979 -0.986 1.621 1.00 0.00 O ATOM 84 CB VAL A 9 -7.574 2.246 2.676 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.467 3.473 2.576 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.311 1.884 4.130 1.00 0.00 C ATOM 0 H VAL A 9 -8.632 0.042 3.714 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.842 1.433 1.130 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.619 2.483 2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.005 4.304 3.110 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.598 3.743 1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.439 3.253 3.018 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.866 2.737 4.643 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.251 1.619 4.615 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.628 1.036 4.176 1.00 0.00 H new ATOM 96 N GLY A 10 -6.279 0.819 0.475 1.00 0.00 N ATOM 97 CA GLY A 10 -5.187 0.101 -0.158 1.00 0.00 C ATOM 98 C GLY A 10 -5.618 -0.604 -1.429 1.00 0.00 C ATOM 99 O GLY A 10 -6.795 -0.917 -1.605 1.00 0.00 O ATOM 0 H GLY A 10 -6.355 1.802 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.382 0.799 -0.388 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.784 -0.631 0.541 1.00 0.00 H new ATOM 103 N TRP A 11 -4.662 -0.853 -2.318 1.00 0.00 N ATOM 104 CA TRP A 11 -4.949 -1.524 -3.580 1.00 0.00 C ATOM 105 C TRP A 11 -4.698 -3.024 -3.469 1.00 0.00 C ATOM 106 O TRP A 11 -3.573 -3.456 -3.219 1.00 0.00 O ATOM 107 CB TRP A 11 -4.094 -0.933 -4.702 1.00 0.00 C ATOM 108 CG TRP A 11 -2.635 -0.870 -4.366 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.978 0.161 -3.755 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.651 -1.878 -4.623 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.646 -0.146 -3.618 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.420 -1.392 -4.141 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.691 -3.145 -5.211 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.758 -2.128 -4.232 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.521 -3.875 -5.301 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.690 -3.366 -4.813 1.00 0.00 C ATOM 0 H TRP A 11 -3.682 -0.600 -2.188 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.002 -1.367 -3.814 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.226 -1.531 -5.604 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.451 0.071 -4.930 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.438 1.082 -3.428 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.060 0.456 -3.195 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.620 -3.547 -5.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.692 -1.736 -3.858 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.540 -4.855 -5.755 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.587 -3.962 -4.897 1.00 0.00 H new ATOM 127 N GLN A 12 -5.751 -3.812 -3.657 1.00 0.00 N ATOM 128 CA GLN A 12 -5.643 -5.264 -3.577 1.00 0.00 C ATOM 129 C GLN A 12 -4.721 -5.802 -4.666 1.00 0.00 C ATOM 130 O GLN A 12 -5.024 -5.702 -5.856 1.00 0.00 O ATOM 131 CB GLN A 12 -7.025 -5.907 -3.698 1.00 0.00 C ATOM 132 CG GLN A 12 -7.191 -7.157 -2.849 1.00 0.00 C ATOM 133 CD GLN A 12 -8.636 -7.418 -2.471 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.979 -7.479 -1.290 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.492 -7.573 -3.474 1.00 0.00 N ATOM 0 H GLN A 12 -6.689 -3.470 -3.866 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.216 -5.518 -2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.782 -5.178 -3.409 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.209 -6.160 -4.742 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.801 -8.016 -3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.594 -7.058 -1.942 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.164 -7.515 -4.438 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.478 -7.751 -3.280 1.00 0.00 H new ATOM 144 N CYS A 13 -3.594 -6.373 -4.253 1.00 0.00 N ATOM 145 CA CYS A 13 -2.627 -6.926 -5.193 1.00 0.00 C ATOM 146 C CYS A 13 -3.330 -7.700 -6.305 1.00 0.00 C ATOM 147 O CYS A 13 -4.141 -8.592 -6.057 1.00 0.00 O ATOM 148 CB CYS A 13 -1.642 -7.842 -4.464 1.00 0.00 C ATOM 149 SG CYS A 13 -0.003 -7.949 -5.252 1.00 0.00 S ATOM 0 H CYS A 13 -3.328 -6.465 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.079 -6.097 -5.641 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.519 -7.485 -3.441 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.070 -8.843 -4.403 1.00 0.00 H new ATOM 154 N PRO A 14 -3.013 -7.350 -7.560 1.00 0.00 N ATOM 155 CA PRO A 14 -3.602 -7.999 -8.735 1.00 0.00 C ATOM 156 C PRO A 14 -3.118 -9.435 -8.908 1.00 0.00 C ATOM 157 O PRO A 14 -3.435 -10.092 -9.898 1.00 0.00 O ATOM 158 CB PRO A 14 -3.122 -7.129 -9.899 1.00 0.00 C ATOM 159 CG PRO A 14 -1.865 -6.498 -9.407 1.00 0.00 C ATOM 160 CD PRO A 14 -2.055 -6.295 -7.930 1.00 0.00 C ATOM 0 HA PRO A 14 -4.687 -8.072 -8.659 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.941 -7.727 -10.792 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.865 -6.377 -10.164 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.004 -7.136 -9.606 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.681 -5.549 -9.911 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.116 -6.397 -7.386 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.446 -5.302 -7.708 1.00 0.00 H new ATOM 168 N GLY A 15 -2.347 -9.916 -7.937 1.00 0.00 N ATOM 169 CA GLY A 15 -1.832 -11.271 -8.002 1.00 0.00 C ATOM 170 C GLY A 15 -2.157 -12.075 -6.758 1.00 0.00 C ATOM 171 O GLY A 15 -2.612 -13.215 -6.849 1.00 0.00 O ATOM 0 H GLY A 15 -2.070 -9.392 -7.107 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.249 -11.773 -8.875 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.751 -11.239 -8.138 1.00 0.00 H new ATOM 175 N CYS A 16 -1.923 -11.480 -5.593 1.00 0.00 N ATOM 176 CA CYS A 16 -2.191 -12.148 -4.326 1.00 0.00 C ATOM 177 C CYS A 16 -3.348 -11.476 -3.592 1.00 0.00 C ATOM 178 O CYS A 16 -3.694 -11.857 -2.473 1.00 0.00 O ATOM 179 CB CYS A 16 -0.940 -12.139 -3.445 1.00 0.00 C ATOM 180 SG CYS A 16 -0.554 -10.513 -2.719 1.00 0.00 S ATOM 0 H CYS A 16 -1.548 -10.536 -5.501 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.469 -13.180 -4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.070 -12.863 -2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.088 -12.472 -4.038 1.00 0.00 H new ATOM 185 N THR A 17 -3.944 -10.474 -4.229 1.00 0.00 N ATOM 186 CA THR A 17 -5.061 -9.748 -3.638 1.00 0.00 C ATOM 187 C THR A 17 -4.752 -9.336 -2.203 1.00 0.00 C ATOM 188 O THR A 17 -5.610 -9.417 -1.324 1.00 0.00 O ATOM 189 CB THR A 17 -6.350 -10.592 -3.651 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.193 -11.738 -2.807 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.689 -11.040 -5.065 1.00 0.00 C ATOM 0 H THR A 17 -3.672 -10.146 -5.156 1.00 0.00 H new ATOM 0 HA THR A 17 -5.213 -8.855 -4.245 1.00 0.00 H new ATOM 0 HB THR A 17 -7.167 -9.975 -3.277 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.343 -11.674 -2.323 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.603 -11.634 -5.049 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.836 -10.165 -5.698 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.872 -11.642 -5.462 1.00 0.00 H new ATOM 199 N PHE A 18 -3.520 -8.894 -1.972 1.00 0.00 N ATOM 200 CA PHE A 18 -3.097 -8.470 -0.643 1.00 0.00 C ATOM 201 C PHE A 18 -3.288 -6.966 -0.465 1.00 0.00 C ATOM 202 O PHE A 18 -2.370 -6.181 -0.703 1.00 0.00 O ATOM 203 CB PHE A 18 -1.631 -8.840 -0.408 1.00 0.00 C ATOM 204 CG PHE A 18 -1.078 -8.312 0.885 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.504 -8.829 2.098 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.134 -7.298 0.887 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.998 -8.346 3.289 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.377 -6.812 2.076 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.057 -7.335 3.278 1.00 0.00 C ATOM 0 H PHE A 18 -2.797 -8.820 -2.688 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.717 -8.987 0.090 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.532 -9.925 -0.419 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.031 -8.457 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.240 -9.619 2.112 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.206 -6.883 -0.050 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.338 -8.758 4.228 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.115 -6.024 2.065 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.339 -6.954 4.208 1.00 0.00 H new ATOM 219 N ILE A 19 -4.487 -6.574 -0.047 1.00 0.00 N ATOM 220 CA ILE A 19 -4.799 -5.166 0.163 1.00 0.00 C ATOM 221 C ILE A 19 -3.572 -4.396 0.642 1.00 0.00 C ATOM 222 O ILE A 19 -3.273 -4.366 1.835 1.00 0.00 O ATOM 223 CB ILE A 19 -5.935 -4.987 1.187 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.240 -5.569 0.641 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.109 -3.516 1.535 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.814 -4.782 -0.516 1.00 0.00 C ATOM 0 H ILE A 19 -5.258 -7.212 0.153 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.122 -4.768 -0.799 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.671 -5.526 2.097 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.064 -6.596 0.320 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.976 -5.607 1.444 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.916 -3.407 2.260 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.183 -3.131 1.962 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.353 -2.955 0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.738 -5.252 -0.852 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.022 -3.761 -0.194 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.096 -4.765 -1.336 1.00 0.00 H new ATOM 238 N ASN A 20 -2.867 -3.775 -0.297 1.00 0.00 N ATOM 239 CA ASN A 20 -1.673 -3.003 0.029 1.00 0.00 C ATOM 240 C ASN A 20 -2.007 -1.523 0.184 1.00 0.00 C ATOM 241 O ASN A 20 -2.695 -0.939 -0.654 1.00 0.00 O ATOM 242 CB ASN A 20 -0.609 -3.187 -1.056 1.00 0.00 C ATOM 243 CG ASN A 20 0.099 -4.524 -0.951 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.889 -4.750 -0.035 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.182 -5.417 -1.893 1.00 0.00 N ATOM 0 H ASN A 20 -3.101 -3.791 -1.290 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.282 -3.370 0.978 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.076 -3.102 -2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.124 -2.384 -0.982 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.264 -6.334 -1.876 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.844 -5.186 -2.634 1.00 0.00 H new ATOM 252 N LYS A 21 -1.514 -0.920 1.260 1.00 0.00 N ATOM 253 CA LYS A 21 -1.757 0.493 1.526 1.00 0.00 C ATOM 254 C LYS A 21 -1.675 1.310 0.240 1.00 0.00 C ATOM 255 O LYS A 21 -0.916 0.995 -0.676 1.00 0.00 O ATOM 256 CB LYS A 21 -0.747 1.023 2.545 1.00 0.00 C ATOM 257 CG LYS A 21 -0.830 0.337 3.898 1.00 0.00 C ATOM 258 CD LYS A 21 0.487 0.428 4.651 1.00 0.00 C ATOM 259 CE LYS A 21 0.585 1.720 5.446 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.177 1.645 6.724 1.00 0.00 N ATOM 0 H LYS A 21 -0.943 -1.389 1.963 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.762 0.592 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.259 0.898 2.145 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.906 2.093 2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.622 0.795 4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.100 -0.710 3.760 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.582 -0.423 5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 21 1.316 0.370 3.945 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.632 1.936 5.660 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.205 2.546 4.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.085 2.545 7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.181 1.464 6.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.202 0.873 7.309 1.00 0.00 H new ATOM 274 N PRO A 22 -2.473 2.386 0.170 1.00 0.00 N ATOM 275 CA PRO A 22 -2.507 3.271 -0.998 1.00 0.00 C ATOM 276 C PRO A 22 -1.227 4.089 -1.143 1.00 0.00 C ATOM 277 O PRO A 22 -1.083 4.875 -2.079 1.00 0.00 O ATOM 278 CB PRO A 22 -3.698 4.189 -0.713 1.00 0.00 C ATOM 279 CG PRO A 22 -3.829 4.190 0.771 1.00 0.00 C ATOM 280 CD PRO A 22 -3.403 2.821 1.225 1.00 0.00 C ATOM 0 HA PRO A 22 -2.595 2.713 -1.930 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.523 5.195 -1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.606 3.820 -1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.202 4.962 1.218 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.855 4.399 1.072 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.917 2.854 2.200 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.253 2.145 1.315 1.00 0.00 H new ATOM 288 N THR A 23 -0.300 3.898 -0.210 1.00 0.00 N ATOM 289 CA THR A 23 0.967 4.618 -0.233 1.00 0.00 C ATOM 290 C THR A 23 2.098 3.724 -0.729 1.00 0.00 C ATOM 291 O THR A 23 3.131 4.212 -1.189 1.00 0.00 O ATOM 292 CB THR A 23 1.331 5.160 1.162 1.00 0.00 C ATOM 293 OG1 THR A 23 1.342 4.092 2.115 1.00 0.00 O ATOM 294 CG2 THR A 23 0.342 6.229 1.602 1.00 0.00 C ATOM 0 H THR A 23 -0.403 3.250 0.571 1.00 0.00 H new ATOM 0 HA THR A 23 0.842 5.456 -0.919 1.00 0.00 H new ATOM 0 HB THR A 23 2.324 5.607 1.106 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.576 4.445 2.999 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.619 6.597 2.590 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.357 7.054 0.890 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.660 5.803 1.642 1.00 0.00 H new ATOM 302 N ARG A 24 1.896 2.414 -0.634 1.00 0.00 N ATOM 303 CA ARG A 24 2.900 1.452 -1.073 1.00 0.00 C ATOM 304 C ARG A 24 2.575 0.926 -2.468 1.00 0.00 C ATOM 305 O ARG A 24 1.698 0.081 -2.650 1.00 0.00 O ATOM 306 CB ARG A 24 2.989 0.288 -0.085 1.00 0.00 C ATOM 307 CG ARG A 24 4.324 -0.437 -0.116 1.00 0.00 C ATOM 308 CD ARG A 24 4.192 -1.869 0.378 1.00 0.00 C ATOM 309 NE ARG A 24 5.424 -2.351 0.996 1.00 0.00 N ATOM 310 CZ ARG A 24 6.470 -2.791 0.305 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.433 -2.809 -1.020 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.556 -3.213 0.940 1.00 0.00 N ATOM 0 H ARG A 24 1.046 1.994 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 24 3.863 1.961 -1.111 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.813 0.664 0.923 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.193 -0.424 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.716 -0.437 -1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.044 0.098 0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.377 -1.930 1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.928 -2.518 -0.457 1.00 0.00 H new ATOM 0 HE ARG A 24 5.485 -2.350 2.014 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.600 -2.485 -1.511 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.237 -3.147 -1.548 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.588 -3.200 1.959 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.359 -3.551 0.409 1.00 0.00 H new ATOM 326 N PRO A 25 3.297 1.435 -3.477 1.00 0.00 N ATOM 327 CA PRO A 25 3.103 1.031 -4.872 1.00 0.00 C ATOM 328 C PRO A 25 3.568 -0.398 -5.132 1.00 0.00 C ATOM 329 O PRO A 25 3.544 -0.873 -6.266 1.00 0.00 O ATOM 330 CB PRO A 25 3.967 2.025 -5.653 1.00 0.00 C ATOM 331 CG PRO A 25 5.014 2.458 -4.686 1.00 0.00 C ATOM 332 CD PRO A 25 4.358 2.446 -3.332 1.00 0.00 C ATOM 0 HA PRO A 25 2.051 1.044 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.410 1.559 -6.533 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.377 2.872 -6.004 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.871 1.784 -4.711 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.384 3.453 -4.931 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.064 2.178 -2.546 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.950 3.423 -3.074 1.00 0.00 H new ATOM 340 N GLY A 26 3.992 -1.079 -4.071 1.00 0.00 N ATOM 341 CA GLY A 26 4.456 -2.448 -4.206 1.00 0.00 C ATOM 342 C GLY A 26 3.718 -3.404 -3.291 1.00 0.00 C ATOM 343 O GLY A 26 2.969 -2.978 -2.410 1.00 0.00 O ATOM 0 H GLY A 26 4.022 -0.708 -3.122 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.331 -2.770 -5.240 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.523 -2.490 -3.986 1.00 0.00 H new ATOM 347 N CYS A 27 3.926 -4.699 -3.499 1.00 0.00 N ATOM 348 CA CYS A 27 3.273 -5.719 -2.687 1.00 0.00 C ATOM 349 C CYS A 27 4.229 -6.272 -1.635 1.00 0.00 C ATOM 350 O CYS A 27 5.445 -6.112 -1.742 1.00 0.00 O ATOM 351 CB CYS A 27 2.761 -6.856 -3.574 1.00 0.00 C ATOM 352 SG CYS A 27 2.554 -8.443 -2.704 1.00 0.00 S ATOM 0 H CYS A 27 4.542 -5.068 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 27 2.428 -5.256 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.804 -6.563 -4.005 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.455 -6.996 -4.403 1.00 0.00 H new ATOM 357 N GLU A 28 3.671 -6.923 -0.619 1.00 0.00 N ATOM 358 CA GLU A 28 4.475 -7.499 0.453 1.00 0.00 C ATOM 359 C GLU A 28 4.557 -9.017 0.316 1.00 0.00 C ATOM 360 O GLU A 28 5.605 -9.616 0.554 1.00 0.00 O ATOM 361 CB GLU A 28 3.886 -7.130 1.816 1.00 0.00 C ATOM 362 CG GLU A 28 4.658 -7.711 2.989 1.00 0.00 C ATOM 363 CD GLU A 28 6.106 -7.260 3.016 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.918 -7.828 2.257 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.425 -6.339 3.797 1.00 0.00 O ATOM 0 H GLU A 28 2.666 -7.065 -0.516 1.00 0.00 H new ATOM 0 HA GLU A 28 5.482 -7.090 0.378 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.861 -6.044 1.910 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.854 -7.478 1.863 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.173 -7.417 3.920 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.621 -8.799 2.940 1.00 0.00 H new ATOM 372 N MET A 29 3.443 -9.631 -0.069 1.00 0.00 N ATOM 373 CA MET A 29 3.389 -11.079 -0.238 1.00 0.00 C ATOM 374 C MET A 29 4.204 -11.515 -1.451 1.00 0.00 C ATOM 375 O MET A 29 5.320 -12.018 -1.314 1.00 0.00 O ATOM 376 CB MET A 29 1.939 -11.542 -0.390 1.00 0.00 C ATOM 377 CG MET A 29 1.145 -11.490 0.906 1.00 0.00 C ATOM 378 SD MET A 29 1.393 -12.953 1.931 1.00 0.00 S ATOM 379 CE MET A 29 0.907 -12.327 3.537 1.00 0.00 C ATOM 0 H MET A 29 2.567 -9.149 -0.270 1.00 0.00 H new ATOM 0 HA MET A 29 3.819 -11.540 0.651 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.444 -10.919 -1.135 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.930 -12.563 -0.771 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.434 -10.603 1.470 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.085 -11.389 0.674 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.006 -13.118 4.281 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.549 -11.489 3.810 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.130 -11.992 3.499 1.00 0.00 H new ATOM 389 N CYS A 30 3.640 -11.320 -2.639 1.00 0.00 N ATOM 390 CA CYS A 30 4.314 -11.694 -3.876 1.00 0.00 C ATOM 391 C CYS A 30 5.103 -10.517 -4.443 1.00 0.00 C ATOM 392 O CYS A 30 5.471 -10.512 -5.619 1.00 0.00 O ATOM 393 CB CYS A 30 3.296 -12.184 -4.908 1.00 0.00 C ATOM 394 SG CYS A 30 2.121 -10.905 -5.459 1.00 0.00 S ATOM 0 H CYS A 30 2.718 -10.905 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 30 5.011 -12.501 -3.651 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.831 -12.569 -5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.737 -13.017 -4.483 1.00 0.00 H new ATOM 399 N CYS A 31 5.358 -9.523 -3.600 1.00 0.00 N ATOM 400 CA CYS A 31 6.103 -8.340 -4.017 1.00 0.00 C ATOM 401 C CYS A 31 5.800 -7.991 -5.470 1.00 0.00 C ATOM 402 O CYS A 31 6.668 -7.506 -6.196 1.00 0.00 O ATOM 403 CB CYS A 31 7.605 -8.567 -3.837 1.00 0.00 C ATOM 404 SG CYS A 31 8.265 -9.941 -4.809 1.00 0.00 S ATOM 0 H CYS A 31 5.060 -9.512 -2.624 1.00 0.00 H new ATOM 0 HA CYS A 31 5.792 -7.505 -3.389 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.135 -7.655 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.810 -8.750 -2.782 1.00 0.00 H new ATOM 0 HG CYS A 31 7.309 -10.476 -5.509 1.00 0.00 H new ATOM 410 N ARG A 32 4.564 -8.242 -5.889 1.00 0.00 N ATOM 411 CA ARG A 32 4.148 -7.957 -7.257 1.00 0.00 C ATOM 412 C ARG A 32 3.860 -6.470 -7.439 1.00 0.00 C ATOM 413 O ARG A 32 2.992 -5.909 -6.771 1.00 0.00 O ATOM 414 CB ARG A 32 2.906 -8.776 -7.615 1.00 0.00 C ATOM 415 CG ARG A 32 2.363 -8.481 -9.004 1.00 0.00 C ATOM 416 CD ARG A 32 0.931 -8.969 -9.157 1.00 0.00 C ATOM 417 NE ARG A 32 0.492 -8.950 -10.550 1.00 0.00 N ATOM 418 CZ ARG A 32 0.790 -9.903 -11.427 1.00 0.00 C ATOM 419 NH1 ARG A 32 1.522 -10.944 -11.057 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.353 -9.815 -12.677 1.00 0.00 N ATOM 0 H ARG A 32 3.833 -8.642 -5.301 1.00 0.00 H new ATOM 0 HA ARG A 32 4.964 -8.235 -7.924 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.148 -9.837 -7.546 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.126 -8.579 -6.879 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.405 -7.408 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.994 -8.961 -9.752 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.850 -9.983 -8.765 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.269 -8.342 -8.560 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.074 -8.163 -10.867 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.858 -11.015 -10.097 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.749 -11.674 -11.733 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.212 -9.016 -12.965 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.582 -10.547 -13.350 1.00 0.00 H new ATOM 434 N ALA A 33 4.596 -5.837 -8.346 1.00 0.00 N ATOM 435 CA ALA A 33 4.419 -4.416 -8.617 1.00 0.00 C ATOM 436 C ALA A 33 2.940 -4.045 -8.659 1.00 0.00 C ATOM 437 O ALA A 33 2.105 -4.835 -9.100 1.00 0.00 O ATOM 438 CB ALA A 33 5.097 -4.039 -9.926 1.00 0.00 C ATOM 0 H ALA A 33 5.321 -6.286 -8.906 1.00 0.00 H new ATOM 0 HA ALA A 33 4.884 -3.856 -7.806 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.956 -2.975 -10.115 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.163 -4.258 -9.860 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.658 -4.614 -10.742 1.00 0.00 H new ATOM 444 N ARG A 34 2.624 -2.839 -8.198 1.00 0.00 N ATOM 445 CA ARG A 34 1.246 -2.365 -8.182 1.00 0.00 C ATOM 446 C ARG A 34 0.739 -2.117 -9.599 1.00 0.00 C ATOM 447 O ARG A 34 1.461 -1.622 -10.465 1.00 0.00 O ATOM 448 CB ARG A 34 1.135 -1.081 -7.357 1.00 0.00 C ATOM 449 CG ARG A 34 -0.250 -0.456 -7.385 1.00 0.00 C ATOM 450 CD ARG A 34 -0.214 0.998 -6.943 1.00 0.00 C ATOM 451 NE ARG A 34 0.612 1.818 -7.824 1.00 0.00 N ATOM 452 CZ ARG A 34 0.483 3.136 -7.938 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.435 3.778 -7.229 1.00 0.00 N ATOM 454 NH2 ARG A 34 1.273 3.813 -8.762 1.00 0.00 N ATOM 0 H ARG A 34 3.304 -2.173 -7.831 1.00 0.00 H new ATOM 0 HA ARG A 34 0.628 -3.138 -7.724 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.405 -1.299 -6.324 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.859 -0.356 -7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.659 -0.521 -8.393 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.918 -1.019 -6.733 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.229 1.396 -6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.172 1.058 -5.925 1.00 0.00 H new ATOM 0 HE ARG A 34 1.328 1.354 -8.383 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.044 3.261 -6.595 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.533 4.789 -7.318 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.980 3.322 -9.309 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.173 4.824 -8.848 1.00 0.00 H new ATOM 468 N PRO A 35 -0.532 -2.468 -9.844 1.00 0.00 N ATOM 469 CA PRO A 35 -1.164 -2.293 -11.155 1.00 0.00 C ATOM 470 C PRO A 35 -1.401 -0.825 -11.492 1.00 0.00 C ATOM 471 O PRO A 35 -1.810 -0.041 -10.637 1.00 0.00 O ATOM 472 CB PRO A 35 -2.497 -3.030 -11.008 1.00 0.00 C ATOM 473 CG PRO A 35 -2.787 -3.002 -9.547 1.00 0.00 C ATOM 474 CD PRO A 35 -1.451 -3.063 -8.859 1.00 0.00 C ATOM 0 HA PRO A 35 -0.539 -2.673 -11.963 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.286 -2.539 -11.578 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.427 -4.053 -11.378 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.326 -2.095 -9.273 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.414 -3.845 -9.257 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.455 -2.503 -7.924 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.171 -4.088 -8.616 1.00 0.00 H new ATOM 482 N GLU A 36 -1.143 -0.460 -12.745 1.00 0.00 N ATOM 483 CA GLU A 36 -1.329 0.914 -13.193 1.00 0.00 C ATOM 484 C GLU A 36 -2.807 1.295 -13.181 1.00 0.00 C ATOM 485 O GLU A 36 -3.164 2.430 -12.864 1.00 0.00 O ATOM 486 CB GLU A 36 -0.756 1.097 -14.600 1.00 0.00 C ATOM 487 CG GLU A 36 0.715 1.476 -14.614 1.00 0.00 C ATOM 488 CD GLU A 36 1.374 1.211 -15.954 1.00 0.00 C ATOM 489 OE1 GLU A 36 0.854 1.705 -16.977 1.00 0.00 O ATOM 490 OE2 GLU A 36 2.407 0.510 -15.980 1.00 0.00 O ATOM 0 H GLU A 36 -0.805 -1.097 -13.466 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.797 1.569 -12.503 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.889 0.172 -15.161 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.326 1.868 -15.118 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.816 2.533 -14.366 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.238 0.915 -13.839 1.00 0.00 H new ATOM 497 N ALA A 37 -3.662 0.339 -13.528 1.00 0.00 N ATOM 498 CA ALA A 37 -5.100 0.573 -13.556 1.00 0.00 C ATOM 499 C ALA A 37 -5.548 1.384 -12.345 1.00 0.00 C ATOM 500 O ALA A 37 -6.304 2.347 -12.475 1.00 0.00 O ATOM 501 CB ALA A 37 -5.849 -0.751 -13.613 1.00 0.00 C ATOM 0 H ALA A 37 -3.383 -0.605 -13.794 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.332 1.149 -14.452 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.922 -0.561 -13.633 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.559 -1.294 -14.512 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.603 -1.347 -12.734 1.00 0.00 H new ATOM 507 N TYR A 38 -5.077 0.988 -11.167 1.00 0.00 N ATOM 508 CA TYR A 38 -5.432 1.677 -9.932 1.00 0.00 C ATOM 509 C TYR A 38 -4.871 3.096 -9.919 1.00 0.00 C ATOM 510 O TYR A 38 -3.923 3.406 -10.639 1.00 0.00 O ATOM 511 CB TYR A 38 -4.911 0.900 -8.722 1.00 0.00 C ATOM 512 CG TYR A 38 -4.977 1.678 -7.428 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.159 1.762 -6.703 1.00 0.00 C ATOM 514 CD2 TYR A 38 -3.855 2.330 -6.929 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.224 2.473 -5.521 1.00 0.00 C ATOM 516 CE2 TYR A 38 -3.911 3.042 -5.746 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.097 3.111 -5.046 1.00 0.00 C ATOM 518 OH TYR A 38 -5.157 3.819 -3.868 1.00 0.00 O ATOM 0 H TYR A 38 -4.449 0.194 -11.042 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.519 1.735 -9.878 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.489 -0.018 -8.614 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.878 0.606 -8.907 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.043 1.262 -7.070 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.924 2.279 -7.475 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.152 2.529 -4.972 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.030 3.542 -5.371 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.278 4.206 -3.674 1.00 0.00 H new ATOM 528 N GLN A 39 -5.465 3.952 -9.094 1.00 0.00 N ATOM 529 CA GLN A 39 -5.025 5.338 -8.986 1.00 0.00 C ATOM 530 C GLN A 39 -5.131 5.833 -7.548 1.00 0.00 C ATOM 531 O GLN A 39 -6.092 5.523 -6.843 1.00 0.00 O ATOM 532 CB GLN A 39 -5.856 6.232 -9.908 1.00 0.00 C ATOM 533 CG GLN A 39 -5.351 6.264 -11.342 1.00 0.00 C ATOM 534 CD GLN A 39 -4.323 7.354 -11.574 1.00 0.00 C ATOM 535 OE1 GLN A 39 -3.131 7.078 -11.717 1.00 0.00 O ATOM 536 NE2 GLN A 39 -4.779 8.600 -11.613 1.00 0.00 N ATOM 0 H GLN A 39 -6.251 3.711 -8.491 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.979 5.385 -9.291 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.889 5.884 -9.903 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.859 7.247 -9.510 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.913 5.297 -11.591 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.194 6.415 -12.017 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.775 8.783 -11.490 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.134 9.375 -11.766 1.00 0.00 H new ATOM 545 N VAL A 40 -4.138 6.604 -7.117 1.00 0.00 N ATOM 546 CA VAL A 40 -4.120 7.143 -5.762 1.00 0.00 C ATOM 547 C VAL A 40 -5.144 8.261 -5.602 1.00 0.00 C ATOM 548 O VAL A 40 -5.210 9.195 -6.402 1.00 0.00 O ATOM 549 CB VAL A 40 -2.726 7.681 -5.391 1.00 0.00 C ATOM 550 CG1 VAL A 40 -2.819 8.639 -4.213 1.00 0.00 C ATOM 551 CG2 VAL A 40 -1.777 6.533 -5.081 1.00 0.00 C ATOM 0 H VAL A 40 -3.335 6.870 -7.687 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.375 6.323 -5.091 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.329 8.230 -6.245 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.824 9.009 -3.965 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.463 9.478 -4.476 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.237 8.117 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.796 6.932 -4.821 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.167 5.954 -4.244 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -1.686 5.889 -5.956 1.00 0.00 H new ATOM 561 N PRO A 41 -5.962 8.167 -4.543 1.00 0.00 N ATOM 562 CA PRO A 41 -6.997 9.163 -4.252 1.00 0.00 C ATOM 563 C PRO A 41 -6.409 10.496 -3.802 1.00 0.00 C ATOM 564 O PRO A 41 -5.261 10.562 -3.366 1.00 0.00 O ATOM 565 CB PRO A 41 -7.797 8.520 -3.116 1.00 0.00 C ATOM 566 CG PRO A 41 -6.839 7.589 -2.457 1.00 0.00 C ATOM 567 CD PRO A 41 -5.939 7.081 -3.549 1.00 0.00 C ATOM 0 HA PRO A 41 -7.595 9.400 -5.132 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -8.164 9.271 -2.416 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -8.668 7.987 -3.498 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.265 8.101 -1.685 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.365 6.767 -1.971 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.930 6.893 -3.183 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.306 6.144 -3.969 1.00 0.00 H new ATOM 575 N ALA A 42 -7.205 11.555 -3.911 1.00 0.00 N ATOM 576 CA ALA A 42 -6.763 12.886 -3.513 1.00 0.00 C ATOM 577 C ALA A 42 -6.136 12.863 -2.124 1.00 0.00 C ATOM 578 O ALA A 42 -6.059 11.815 -1.484 1.00 0.00 O ATOM 579 CB ALA A 42 -7.929 13.862 -3.552 1.00 0.00 C ATOM 0 H ALA A 42 -8.158 11.517 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.003 13.217 -4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.585 14.852 -3.253 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -8.331 13.908 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -8.708 13.526 -2.867 1.00 0.00 H new ATOM 585 N SER A 43 -5.687 14.027 -1.663 1.00 0.00 N ATOM 586 CA SER A 43 -5.062 14.139 -0.351 1.00 0.00 C ATOM 587 C SER A 43 -5.687 13.157 0.635 1.00 0.00 C ATOM 588 O SER A 43 -6.720 13.441 1.241 1.00 0.00 O ATOM 589 CB SER A 43 -5.196 15.568 0.181 1.00 0.00 C ATOM 590 OG SER A 43 -6.554 15.902 0.407 1.00 0.00 O ATOM 0 H SER A 43 -5.745 14.905 -2.179 1.00 0.00 H new ATOM 0 HA SER A 43 -4.005 13.896 -0.458 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.634 15.668 1.110 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.760 16.267 -0.532 1.00 0.00 H new ATOM 0 HG SER A 43 -6.991 15.178 0.902 1.00 0.00 H new ATOM 596 N TYR A 44 -5.052 12.000 0.790 1.00 0.00 N ATOM 597 CA TYR A 44 -5.546 10.974 1.700 1.00 0.00 C ATOM 598 C TYR A 44 -4.466 10.562 2.696 1.00 0.00 C ATOM 599 O TYR A 44 -4.736 10.387 3.883 1.00 0.00 O ATOM 600 CB TYR A 44 -6.023 9.752 0.913 1.00 0.00 C ATOM 601 CG TYR A 44 -6.100 8.490 1.743 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.949 7.797 2.098 1.00 0.00 C ATOM 603 CD2 TYR A 44 -7.323 7.990 2.171 1.00 0.00 C ATOM 604 CE1 TYR A 44 -5.014 6.643 2.855 1.00 0.00 C ATOM 605 CE2 TYR A 44 -7.398 6.838 2.930 1.00 0.00 C ATOM 606 CZ TYR A 44 -6.241 6.168 3.269 1.00 0.00 C ATOM 607 OH TYR A 44 -6.312 5.019 4.023 1.00 0.00 O ATOM 0 H TYR A 44 -4.195 11.750 0.297 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.386 11.391 2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -7.007 9.962 0.494 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -5.348 9.584 0.074 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.987 8.167 1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.231 8.511 1.906 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -4.110 6.116 3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -8.357 6.464 3.256 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.979 5.133 4.731 1.00 0.00 H new ATOM 617 N GLN A 45 -3.242 10.410 2.201 1.00 0.00 N ATOM 618 CA GLN A 45 -2.120 10.020 3.046 1.00 0.00 C ATOM 619 C GLN A 45 -1.960 10.982 4.218 1.00 0.00 C ATOM 620 O GLN A 45 -1.888 12.200 4.048 1.00 0.00 O ATOM 621 CB GLN A 45 -0.828 9.975 2.228 1.00 0.00 C ATOM 622 CG GLN A 45 0.244 9.081 2.830 1.00 0.00 C ATOM 623 CD GLN A 45 1.119 9.812 3.829 1.00 0.00 C ATOM 624 OE1 GLN A 45 1.462 10.978 3.635 1.00 0.00 O ATOM 625 NE2 GLN A 45 1.485 9.128 4.907 1.00 0.00 N ATOM 0 H GLN A 45 -3.002 10.551 1.220 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.326 9.025 3.442 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -1.057 9.625 1.221 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -0.434 10.987 2.132 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -0.230 8.231 3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.868 8.680 2.031 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.177 8.163 5.027 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.074 9.568 5.615 1.00 0.00 H new ATOM 634 N PRO A 46 -1.903 10.427 5.438 1.00 0.00 N ATOM 635 CA PRO A 46 -1.751 11.219 6.662 1.00 0.00 C ATOM 636 C PRO A 46 -0.367 11.848 6.777 1.00 0.00 C ATOM 637 O PRO A 46 0.481 11.669 5.903 1.00 0.00 O ATOM 638 CB PRO A 46 -1.966 10.192 7.777 1.00 0.00 C ATOM 639 CG PRO A 46 -1.597 8.885 7.165 1.00 0.00 C ATOM 640 CD PRO A 46 -1.983 8.983 5.715 1.00 0.00 C ATOM 0 HA PRO A 46 -2.447 12.057 6.695 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.343 10.413 8.644 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.001 10.191 8.120 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -0.530 8.691 7.272 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -2.121 8.064 7.654 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -1.305 8.414 5.079 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.986 8.595 5.539 1.00 0.00 H new ATOM 648 N SER A 47 -0.145 12.584 7.861 1.00 0.00 N ATOM 649 CA SER A 47 1.136 13.243 8.089 1.00 0.00 C ATOM 650 C SER A 47 2.137 12.281 8.721 1.00 0.00 C ATOM 651 O SER A 47 3.336 12.353 8.456 1.00 0.00 O ATOM 652 CB SER A 47 0.951 14.467 8.988 1.00 0.00 C ATOM 653 OG SER A 47 0.509 14.089 10.280 1.00 0.00 O ATOM 0 H SER A 47 -0.836 12.739 8.595 1.00 0.00 H new ATOM 0 HA SER A 47 1.527 13.565 7.124 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.893 15.010 9.067 1.00 0.00 H new ATOM 0 HB3 SER A 47 0.228 15.147 8.537 1.00 0.00 H new ATOM 0 HG SER A 47 0.400 14.889 10.836 1.00 0.00 H new ATOM 659 N GLY A 48 1.634 11.379 9.559 1.00 0.00 N ATOM 660 CA GLY A 48 2.496 10.415 10.216 1.00 0.00 C ATOM 661 C GLY A 48 3.062 10.938 11.522 1.00 0.00 C ATOM 662 O GLY A 48 3.345 12.127 11.668 1.00 0.00 O ATOM 0 H GLY A 48 0.645 11.299 9.794 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.934 9.501 10.407 1.00 0.00 H new ATOM 0 HA3 GLY A 48 3.316 10.151 9.548 1.00 0.00 H new ATOM 666 N PRO A 49 3.231 10.037 12.501 1.00 0.00 N ATOM 667 CA PRO A 49 3.766 10.391 13.819 1.00 0.00 C ATOM 668 C PRO A 49 5.245 10.756 13.765 1.00 0.00 C ATOM 669 O PRO A 49 5.843 11.117 14.779 1.00 0.00 O ATOM 670 CB PRO A 49 3.559 9.116 14.640 1.00 0.00 C ATOM 671 CG PRO A 49 3.535 8.017 13.634 1.00 0.00 C ATOM 672 CD PRO A 49 2.914 8.603 12.396 1.00 0.00 C ATOM 0 HA PRO A 49 3.272 11.268 14.237 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.364 8.975 15.361 1.00 0.00 H new ATOM 0 HB3 PRO A 49 2.628 9.156 15.205 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.542 7.652 13.430 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.956 7.168 13.997 1.00 0.00 H new ATOM 0 HD2 PRO A 49 3.333 8.164 11.490 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.838 8.430 12.366 1.00 0.00 H new ATOM 680 N SER A 50 5.831 10.660 12.575 1.00 0.00 N ATOM 681 CA SER A 50 7.242 10.977 12.390 1.00 0.00 C ATOM 682 C SER A 50 7.549 12.392 12.871 1.00 0.00 C ATOM 683 O SER A 50 6.856 13.345 12.513 1.00 0.00 O ATOM 684 CB SER A 50 7.631 10.831 10.918 1.00 0.00 C ATOM 685 OG SER A 50 9.019 11.049 10.732 1.00 0.00 O ATOM 0 H SER A 50 5.350 10.365 11.725 1.00 0.00 H new ATOM 0 HA SER A 50 7.827 10.275 12.984 1.00 0.00 H new ATOM 0 HB2 SER A 50 7.366 9.834 10.566 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.064 11.542 10.317 1.00 0.00 H new ATOM 0 HG SER A 50 9.242 10.948 9.783 1.00 0.00 H new ATOM 691 N SER A 51 8.592 12.521 13.684 1.00 0.00 N ATOM 692 CA SER A 51 8.989 13.819 14.218 1.00 0.00 C ATOM 693 C SER A 51 7.768 14.692 14.488 1.00 0.00 C ATOM 694 O SER A 51 7.716 15.851 14.078 1.00 0.00 O ATOM 695 CB SER A 51 9.932 14.528 13.243 1.00 0.00 C ATOM 696 OG SER A 51 10.684 15.533 13.901 1.00 0.00 O ATOM 0 H SER A 51 9.178 11.743 13.988 1.00 0.00 H new ATOM 0 HA SER A 51 9.510 13.653 15.161 1.00 0.00 H new ATOM 0 HB2 SER A 51 10.607 13.801 12.792 1.00 0.00 H new ATOM 0 HB3 SER A 51 9.355 14.973 12.433 1.00 0.00 H new ATOM 0 HG SER A 51 11.280 15.970 13.257 1.00 0.00 H new ATOM 702 N GLY A 52 6.785 14.126 15.182 1.00 0.00 N ATOM 703 CA GLY A 52 5.576 14.866 15.495 1.00 0.00 C ATOM 704 C GLY A 52 4.720 14.166 16.531 1.00 0.00 C ATOM 705 O GLY A 52 4.026 13.211 16.188 1.00 0.00 O ATOM 0 H GLY A 52 6.804 13.168 15.533 1.00 0.00 H new ATOM 0 HA2 GLY A 52 5.845 15.857 15.860 1.00 0.00 H new ATOM 0 HA3 GLY A 52 4.995 15.008 14.584 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.074 -9.600 -3.971 1.00 0.00 ZN