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 180:sc= 0 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= -0.817 K(o=-0.82,f=-5.6!) USER MOD Single : A 17 THR OG1 : rot 18:sc= 0.598 USER MOD Single : A 20 ASN : amide:sc= -1.97 X(o=-2,f=-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 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 30:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= -2.44! USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) 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 -23.129 -4.755 -3.780 1.00 0.00 N ATOM 2 CA GLY A 1 -23.060 -3.311 -3.912 1.00 0.00 C ATOM 3 C GLY A 1 -23.952 -2.787 -5.019 1.00 0.00 C ATOM 4 O GLY A 1 -23.799 -3.164 -6.180 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.502 -5.064 -3.010 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.106 -5.038 -3.564 1.00 0.00 H new ATOM 0 H3 GLY A 1 -22.829 -5.200 -4.671 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -23.348 -2.849 -2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.029 -3.016 -4.110 1.00 0.00 H new ATOM 8 N SER A 2 -24.888 -1.914 -4.659 1.00 0.00 N ATOM 9 CA SER A 2 -25.813 -1.341 -5.630 1.00 0.00 C ATOM 10 C SER A 2 -25.065 -0.838 -6.861 1.00 0.00 C ATOM 11 O SER A 2 -25.382 -1.213 -7.990 1.00 0.00 O ATOM 12 CB SER A 2 -26.604 -0.195 -4.998 1.00 0.00 C ATOM 13 OG SER A 2 -27.544 0.342 -5.912 1.00 0.00 O ATOM 0 H SER A 2 -25.026 -1.588 -3.702 1.00 0.00 H new ATOM 0 HA SER A 2 -26.505 -2.123 -5.940 1.00 0.00 H new ATOM 0 HB2 SER A 2 -27.122 -0.554 -4.108 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.919 0.588 -4.674 1.00 0.00 H new ATOM 0 HG SER A 2 -28.037 1.072 -5.483 1.00 0.00 H new ATOM 19 N SER A 3 -24.070 0.013 -6.635 1.00 0.00 N ATOM 20 CA SER A 3 -23.278 0.571 -7.725 1.00 0.00 C ATOM 21 C SER A 3 -22.160 -0.385 -8.129 1.00 0.00 C ATOM 22 O SER A 3 -22.073 -0.804 -9.282 1.00 0.00 O ATOM 23 CB SER A 3 -22.686 1.921 -7.314 1.00 0.00 C ATOM 24 OG SER A 3 -23.641 2.959 -7.451 1.00 0.00 O ATOM 0 H SER A 3 -23.793 0.332 -5.707 1.00 0.00 H new ATOM 0 HA SER A 3 -23.936 0.716 -8.582 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.343 1.872 -6.280 1.00 0.00 H new ATOM 0 HB3 SER A 3 -21.814 2.142 -7.929 1.00 0.00 H new ATOM 0 HG SER A 3 -23.239 3.811 -7.181 1.00 0.00 H new ATOM 30 N GLY A 4 -21.306 -0.727 -7.169 1.00 0.00 N ATOM 31 CA GLY A 4 -20.204 -1.631 -7.443 1.00 0.00 C ATOM 32 C GLY A 4 -19.931 -2.578 -6.292 1.00 0.00 C ATOM 33 O GLY A 4 -20.784 -3.390 -5.931 1.00 0.00 O ATOM 0 H GLY A 4 -21.358 -0.394 -6.206 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -20.427 -2.209 -8.340 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.306 -1.051 -7.653 1.00 0.00 H new ATOM 37 N SER A 5 -18.738 -2.477 -5.715 1.00 0.00 N ATOM 38 CA SER A 5 -18.353 -3.336 -4.601 1.00 0.00 C ATOM 39 C SER A 5 -17.825 -2.507 -3.434 1.00 0.00 C ATOM 40 O SER A 5 -17.337 -1.393 -3.620 1.00 0.00 O ATOM 41 CB SER A 5 -17.291 -4.342 -5.049 1.00 0.00 C ATOM 42 OG SER A 5 -17.262 -5.469 -4.191 1.00 0.00 O ATOM 0 H SER A 5 -18.022 -1.809 -6.000 1.00 0.00 H new ATOM 0 HA SER A 5 -19.238 -3.878 -4.268 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.498 -4.663 -6.070 1.00 0.00 H new ATOM 0 HB3 SER A 5 -16.312 -3.863 -5.058 1.00 0.00 H new ATOM 0 HG SER A 5 -16.576 -6.098 -4.500 1.00 0.00 H new ATOM 48 N SER A 6 -17.926 -3.061 -2.229 1.00 0.00 N ATOM 49 CA SER A 6 -17.463 -2.373 -1.030 1.00 0.00 C ATOM 50 C SER A 6 -16.205 -3.035 -0.476 1.00 0.00 C ATOM 51 O SER A 6 -16.000 -4.237 -0.637 1.00 0.00 O ATOM 52 CB SER A 6 -18.561 -2.365 0.035 1.00 0.00 C ATOM 53 OG SER A 6 -18.166 -1.611 1.168 1.00 0.00 O ATOM 0 H SER A 6 -18.324 -3.984 -2.058 1.00 0.00 H new ATOM 0 HA SER A 6 -17.222 -1.345 -1.300 1.00 0.00 H new ATOM 0 HB2 SER A 6 -19.476 -1.946 -0.384 1.00 0.00 H new ATOM 0 HB3 SER A 6 -18.788 -3.388 0.336 1.00 0.00 H new ATOM 0 HG SER A 6 -18.885 -1.620 1.834 1.00 0.00 H new ATOM 59 N GLY A 7 -15.365 -2.240 0.180 1.00 0.00 N ATOM 60 CA GLY A 7 -14.138 -2.765 0.749 1.00 0.00 C ATOM 61 C GLY A 7 -13.286 -1.686 1.388 1.00 0.00 C ATOM 62 O GLY A 7 -13.519 -0.491 1.203 1.00 0.00 O ATOM 0 H GLY A 7 -15.513 -1.242 0.327 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.382 -3.521 1.496 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -13.563 -3.263 -0.032 1.00 0.00 H new ATOM 66 N PRO A 8 -12.274 -2.106 2.161 1.00 0.00 N ATOM 67 CA PRO A 8 -11.365 -1.182 2.846 1.00 0.00 C ATOM 68 C PRO A 8 -10.448 -0.445 1.876 1.00 0.00 C ATOM 69 O PRO A 8 -10.524 -0.641 0.663 1.00 0.00 O ATOM 70 CB PRO A 8 -10.550 -2.099 3.761 1.00 0.00 C ATOM 71 CG PRO A 8 -10.595 -3.433 3.098 1.00 0.00 C ATOM 72 CD PRO A 8 -11.938 -3.515 2.425 1.00 0.00 C ATOM 0 HA PRO A 8 -11.905 -0.398 3.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.525 -1.744 3.866 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.978 -2.140 4.763 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -9.788 -3.536 2.373 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.473 -4.235 3.826 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -11.891 -4.096 1.504 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.680 -3.992 3.065 1.00 0.00 H new ATOM 80 N VAL A 9 -9.581 0.404 2.418 1.00 0.00 N ATOM 81 CA VAL A 9 -8.647 1.170 1.600 1.00 0.00 C ATOM 82 C VAL A 9 -7.513 0.288 1.089 1.00 0.00 C ATOM 83 O VAL A 9 -7.454 -0.903 1.392 1.00 0.00 O ATOM 84 CB VAL A 9 -8.050 2.351 2.387 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.915 3.592 2.228 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.891 1.987 3.856 1.00 0.00 C ATOM 0 H VAL A 9 -9.506 0.579 3.420 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.212 1.557 0.752 1.00 0.00 H new ATOM 0 HB VAL A 9 -7.062 2.572 1.982 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -8.477 4.416 2.791 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.972 3.863 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.917 3.388 2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.468 2.833 4.397 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.865 1.738 4.277 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.226 1.128 3.948 1.00 0.00 H new ATOM 96 N GLY A 10 -6.613 0.882 0.312 1.00 0.00 N ATOM 97 CA GLY A 10 -5.491 0.136 -0.228 1.00 0.00 C ATOM 98 C GLY A 10 -5.845 -0.596 -1.508 1.00 0.00 C ATOM 99 O GLY A 10 -7.009 -0.919 -1.744 1.00 0.00 O ATOM 0 H GLY A 10 -6.641 1.866 0.047 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.663 0.819 -0.420 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.145 -0.583 0.515 1.00 0.00 H new ATOM 103 N TRP A 11 -4.839 -0.855 -2.335 1.00 0.00 N ATOM 104 CA TRP A 11 -5.050 -1.552 -3.599 1.00 0.00 C ATOM 105 C TRP A 11 -4.772 -3.044 -3.452 1.00 0.00 C ATOM 106 O TRP A 11 -3.656 -3.445 -3.125 1.00 0.00 O ATOM 107 CB TRP A 11 -4.155 -0.959 -4.688 1.00 0.00 C ATOM 108 CG TRP A 11 -2.706 -0.913 -4.307 1.00 0.00 C ATOM 109 CD1 TRP A 11 -2.066 0.091 -3.640 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.719 -1.915 -4.572 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.739 -0.226 -3.474 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.501 -1.452 -4.036 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.745 -3.159 -5.208 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.677 -2.189 -4.120 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.575 -3.890 -5.290 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.623 -3.404 -4.747 1.00 0.00 C ATOM 0 H TRP A 11 -3.870 -0.593 -2.154 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.094 -1.423 -3.886 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.265 -1.547 -5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.495 0.051 -4.918 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.534 1.001 -3.294 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.044 0.357 -3.008 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.663 -3.542 -5.628 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.601 -1.815 -3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.584 -4.852 -5.781 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.520 -4.000 -4.825 1.00 0.00 H new ATOM 127 N GLN A 12 -5.793 -3.859 -3.695 1.00 0.00 N ATOM 128 CA GLN A 12 -5.656 -5.307 -3.588 1.00 0.00 C ATOM 129 C GLN A 12 -4.739 -5.849 -4.680 1.00 0.00 C ATOM 130 O GLN A 12 -5.054 -5.767 -5.867 1.00 0.00 O ATOM 131 CB GLN A 12 -7.027 -5.978 -3.678 1.00 0.00 C ATOM 132 CG GLN A 12 -7.167 -7.200 -2.785 1.00 0.00 C ATOM 133 CD GLN A 12 -8.601 -7.458 -2.368 1.00 0.00 C ATOM 134 OE1 GLN A 12 -8.937 -7.399 -1.185 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.458 -7.746 -3.341 1.00 0.00 N ATOM 0 H GLN A 12 -6.724 -3.542 -3.967 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.211 -5.534 -2.619 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.795 -5.253 -3.410 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.212 -6.271 -4.712 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.783 -8.075 -3.310 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.552 -7.067 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.137 -7.784 -4.308 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.437 -7.929 -3.121 1.00 0.00 H new ATOM 144 N CYS A 13 -3.603 -6.403 -4.270 1.00 0.00 N ATOM 145 CA CYS A 13 -2.638 -6.958 -5.212 1.00 0.00 C ATOM 146 C CYS A 13 -3.345 -7.738 -6.317 1.00 0.00 C ATOM 147 O CYS A 13 -4.165 -8.620 -6.061 1.00 0.00 O ATOM 148 CB CYS A 13 -1.648 -7.868 -4.483 1.00 0.00 C ATOM 149 SG CYS A 13 -0.013 -7.977 -5.280 1.00 0.00 S ATOM 0 H CYS A 13 -3.328 -6.480 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.093 -6.131 -5.667 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.520 -7.505 -3.463 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.074 -8.869 -4.414 1.00 0.00 H new ATOM 154 N PRO A 14 -3.019 -7.407 -7.575 1.00 0.00 N ATOM 155 CA PRO A 14 -3.610 -8.065 -8.744 1.00 0.00 C ATOM 156 C PRO A 14 -3.139 -9.507 -8.898 1.00 0.00 C ATOM 157 O PRO A 14 -3.451 -10.171 -9.885 1.00 0.00 O ATOM 158 CB PRO A 14 -3.116 -7.214 -9.917 1.00 0.00 C ATOM 159 CG PRO A 14 -1.855 -6.590 -9.428 1.00 0.00 C ATOM 160 CD PRO A 14 -2.049 -6.366 -7.953 1.00 0.00 C ATOM 0 HA PRO A 14 -4.696 -8.127 -8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.938 -7.825 -10.802 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.850 -6.458 -10.194 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.000 -7.240 -9.615 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.659 -5.650 -9.943 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.113 -6.470 -7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.431 -5.366 -7.745 1.00 0.00 H new ATOM 168 N GLY A 15 -2.386 -9.987 -7.912 1.00 0.00 N ATOM 169 CA GLY A 15 -1.884 -11.348 -7.957 1.00 0.00 C ATOM 170 C GLY A 15 -2.225 -12.133 -6.706 1.00 0.00 C ATOM 171 O GLY A 15 -2.736 -13.251 -6.786 1.00 0.00 O ATOM 0 H GLY A 15 -2.115 -9.457 -7.083 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.300 -11.857 -8.826 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.802 -11.329 -8.087 1.00 0.00 H new ATOM 175 N CYS A 16 -1.942 -11.549 -5.547 1.00 0.00 N ATOM 176 CA CYS A 16 -2.220 -12.201 -4.273 1.00 0.00 C ATOM 177 C CYS A 16 -3.362 -11.502 -3.542 1.00 0.00 C ATOM 178 O CYS A 16 -3.679 -11.834 -2.399 1.00 0.00 O ATOM 179 CB CYS A 16 -0.966 -12.208 -3.396 1.00 0.00 C ATOM 180 SG CYS A 16 -0.496 -10.568 -2.758 1.00 0.00 S ATOM 0 H CYS A 16 -1.520 -10.624 -5.464 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.519 -13.229 -4.477 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.128 -12.881 -2.554 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.135 -12.614 -3.973 1.00 0.00 H new ATOM 185 N THR A 17 -3.978 -10.530 -4.209 1.00 0.00 N ATOM 186 CA THR A 17 -5.083 -9.783 -3.623 1.00 0.00 C ATOM 187 C THR A 17 -4.760 -9.348 -2.198 1.00 0.00 C ATOM 188 O THR A 17 -5.618 -9.386 -1.317 1.00 0.00 O ATOM 189 CB THR A 17 -6.380 -10.615 -3.611 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.177 -11.828 -2.878 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.826 -10.942 -5.029 1.00 0.00 C ATOM 0 H THR A 17 -3.730 -10.242 -5.156 1.00 0.00 H new ATOM 0 HA THR A 17 -5.231 -8.900 -4.245 1.00 0.00 H new ATOM 0 HB THR A 17 -7.160 -10.025 -3.128 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.376 -11.743 -2.320 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.743 -11.530 -4.995 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.008 -10.017 -5.576 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.047 -11.514 -5.533 1.00 0.00 H new ATOM 199 N PHE A 18 -3.516 -8.935 -1.979 1.00 0.00 N ATOM 200 CA PHE A 18 -3.079 -8.492 -0.660 1.00 0.00 C ATOM 201 C PHE A 18 -3.276 -6.988 -0.498 1.00 0.00 C ATOM 202 O PHE A 18 -2.371 -6.199 -0.775 1.00 0.00 O ATOM 203 CB PHE A 18 -1.608 -8.852 -0.440 1.00 0.00 C ATOM 204 CG PHE A 18 -1.036 -8.286 0.828 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.456 -8.754 2.063 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.078 -7.285 0.785 1.00 0.00 C ATOM 207 CE1 PHE A 18 -0.931 -8.235 3.232 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.451 -6.763 1.951 1.00 0.00 C ATOM 209 CZ PHE A 18 0.023 -7.238 3.175 1.00 0.00 C ATOM 0 H PHE A 18 -2.793 -8.898 -2.698 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.687 -9.002 0.087 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.506 -9.937 -0.422 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.023 -8.491 -1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.202 -9.533 2.113 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.259 -6.909 -0.170 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.266 -8.609 4.188 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.198 -5.985 1.905 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.434 -6.830 4.087 1.00 0.00 H new ATOM 219 N ILE A 19 -4.464 -6.598 -0.048 1.00 0.00 N ATOM 220 CA ILE A 19 -4.780 -5.189 0.151 1.00 0.00 C ATOM 221 C ILE A 19 -3.549 -4.408 0.599 1.00 0.00 C ATOM 222 O ILE A 19 -3.206 -4.394 1.780 1.00 0.00 O ATOM 223 CB ILE A 19 -5.898 -5.005 1.194 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.228 -5.525 0.644 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.018 -3.541 1.590 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.750 -4.726 -0.530 1.00 0.00 C ATOM 0 H ILE A 19 -5.223 -7.238 0.186 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.123 -4.803 -0.809 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.644 -5.581 2.084 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.105 -6.564 0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -7.971 -5.512 1.441 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.812 -3.428 2.328 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.075 -3.201 2.017 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.253 -2.944 0.709 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.695 -5.151 -0.868 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.906 -3.691 -0.225 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.026 -4.759 -1.344 1.00 0.00 H new ATOM 238 N ASN A 20 -2.890 -3.756 -0.354 1.00 0.00 N ATOM 239 CA ASN A 20 -1.697 -2.971 -0.057 1.00 0.00 C ATOM 240 C ASN A 20 -2.048 -1.497 0.124 1.00 0.00 C ATOM 241 O ASN A 20 -2.771 -0.915 -0.685 1.00 0.00 O ATOM 242 CB ASN A 20 -0.667 -3.127 -1.177 1.00 0.00 C ATOM 243 CG ASN A 20 0.093 -4.436 -1.085 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.956 -4.607 -0.223 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.225 -5.369 -1.975 1.00 0.00 N ATOM 0 H ASN A 20 -3.162 -3.756 -1.337 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.270 -3.342 0.875 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.172 -3.070 -2.141 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.038 -2.297 -1.137 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.252 -6.270 -1.962 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.947 -5.184 -2.672 1.00 0.00 H new ATOM 252 N LYS A 21 -1.530 -0.898 1.191 1.00 0.00 N ATOM 253 CA LYS A 21 -1.786 0.508 1.480 1.00 0.00 C ATOM 254 C LYS A 21 -1.633 1.358 0.222 1.00 0.00 C ATOM 255 O LYS A 21 -0.841 1.052 -0.670 1.00 0.00 O ATOM 256 CB LYS A 21 -0.831 1.009 2.566 1.00 0.00 C ATOM 257 CG LYS A 21 -0.856 0.169 3.831 1.00 0.00 C ATOM 258 CD LYS A 21 0.003 0.783 4.924 1.00 0.00 C ATOM 259 CE LYS A 21 -0.252 0.122 6.270 1.00 0.00 C ATOM 260 NZ LYS A 21 0.673 0.629 7.321 1.00 0.00 N ATOM 0 H LYS A 21 -0.930 -1.365 1.871 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.812 0.599 1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.184 1.022 2.168 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.088 2.038 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.882 0.072 4.185 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.500 -0.837 3.608 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.056 0.681 4.661 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.206 1.850 4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.283 0.304 6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.134 -0.957 6.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.467 0.154 8.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.656 0.433 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.543 1.655 7.432 1.00 0.00 H new ATOM 274 N PRO A 22 -2.406 2.451 0.148 1.00 0.00 N ATOM 275 CA PRO A 22 -2.372 3.369 -0.995 1.00 0.00 C ATOM 276 C PRO A 22 -1.072 4.163 -1.062 1.00 0.00 C ATOM 277 O PRO A 22 -0.898 5.017 -1.933 1.00 0.00 O ATOM 278 CB PRO A 22 -3.557 4.302 -0.735 1.00 0.00 C ATOM 279 CG PRO A 22 -3.752 4.266 0.741 1.00 0.00 C ATOM 280 CD PRO A 22 -3.372 2.877 1.175 1.00 0.00 C ATOM 0 HA PRO A 22 -2.430 2.839 -1.946 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.347 5.314 -1.082 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.450 3.963 -1.260 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.131 5.013 1.235 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.786 4.488 1.004 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.928 2.874 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.238 2.216 1.211 1.00 0.00 H new ATOM 288 N THR A 23 -0.160 3.877 -0.139 1.00 0.00 N ATOM 289 CA THR A 23 1.124 4.565 -0.093 1.00 0.00 C ATOM 290 C THR A 23 2.244 3.673 -0.615 1.00 0.00 C ATOM 291 O THR A 23 3.289 4.161 -1.045 1.00 0.00 O ATOM 292 CB THR A 23 1.468 5.018 1.338 1.00 0.00 C ATOM 293 OG1 THR A 23 1.445 3.895 2.226 1.00 0.00 O ATOM 294 CG2 THR A 23 0.486 6.074 1.823 1.00 0.00 C ATOM 0 H THR A 23 -0.287 3.173 0.588 1.00 0.00 H new ATOM 0 HA THR A 23 1.035 5.444 -0.732 1.00 0.00 H new ATOM 0 HB THR A 23 2.468 5.452 1.327 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.666 4.191 3.134 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.750 6.378 2.836 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.527 6.940 1.162 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.523 5.662 1.819 1.00 0.00 H new ATOM 302 N ARG A 24 2.020 2.364 -0.575 1.00 0.00 N ATOM 303 CA ARG A 24 3.012 1.404 -1.044 1.00 0.00 C ATOM 304 C ARG A 24 2.686 0.932 -2.457 1.00 0.00 C ATOM 305 O ARG A 24 1.780 0.128 -2.676 1.00 0.00 O ATOM 306 CB ARG A 24 3.079 0.204 -0.097 1.00 0.00 C ATOM 307 CG ARG A 24 4.368 -0.593 -0.214 1.00 0.00 C ATOM 308 CD ARG A 24 4.215 -1.989 0.369 1.00 0.00 C ATOM 309 NE ARG A 24 5.493 -2.542 0.809 1.00 0.00 N ATOM 310 CZ ARG A 24 6.473 -2.878 -0.022 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.322 -2.718 -1.329 1.00 0.00 N ATOM 312 NH2 ARG A 24 7.607 -3.375 0.455 1.00 0.00 N ATOM 0 H ARG A 24 1.160 1.944 -0.223 1.00 0.00 H new ATOM 0 HA ARG A 24 3.982 1.901 -1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.971 0.555 0.929 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.235 -0.455 -0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.659 -0.665 -1.262 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.170 -0.067 0.304 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.525 -1.956 1.212 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.773 -2.648 -0.379 1.00 0.00 H new ATOM 0 HE ARG A 24 5.641 -2.678 1.809 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.452 -2.336 -1.699 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.076 -2.977 -1.965 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.726 -3.499 1.460 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.359 -3.633 -0.184 1.00 0.00 H new ATOM 326 N PRO A 25 3.441 1.443 -3.441 1.00 0.00 N ATOM 327 CA PRO A 25 3.251 1.088 -4.851 1.00 0.00 C ATOM 328 C PRO A 25 3.664 -0.350 -5.147 1.00 0.00 C ATOM 329 O PRO A 25 3.641 -0.788 -6.296 1.00 0.00 O ATOM 330 CB PRO A 25 4.163 2.070 -5.590 1.00 0.00 C ATOM 331 CG PRO A 25 5.213 2.433 -4.597 1.00 0.00 C ATOM 332 CD PRO A 25 4.538 2.406 -3.253 1.00 0.00 C ATOM 0 HA PRO A 25 2.205 1.150 -5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.599 1.613 -6.478 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.611 2.949 -5.922 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.043 1.727 -4.631 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.625 3.420 -4.807 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.222 2.087 -2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.164 3.390 -2.971 1.00 0.00 H new ATOM 340 N GLY A 26 4.043 -1.079 -4.102 1.00 0.00 N ATOM 341 CA GLY A 26 4.456 -2.460 -4.272 1.00 0.00 C ATOM 342 C GLY A 26 3.726 -3.403 -3.337 1.00 0.00 C ATOM 343 O GLY A 26 3.002 -2.965 -2.442 1.00 0.00 O ATOM 0 H GLY A 26 4.071 -0.738 -3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.277 -2.765 -5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.529 -2.539 -4.098 1.00 0.00 H new ATOM 347 N CYS A 27 3.913 -4.702 -3.544 1.00 0.00 N ATOM 348 CA CYS A 27 3.265 -5.711 -2.715 1.00 0.00 C ATOM 349 C CYS A 27 4.229 -6.251 -1.662 1.00 0.00 C ATOM 350 O CYS A 27 5.442 -6.076 -1.771 1.00 0.00 O ATOM 351 CB CYS A 27 2.745 -6.858 -3.583 1.00 0.00 C ATOM 352 SG CYS A 27 2.513 -8.425 -2.683 1.00 0.00 S ATOM 0 H CYS A 27 4.509 -5.081 -4.280 1.00 0.00 H new ATOM 0 HA CYS A 27 2.424 -5.241 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.794 -6.562 -4.026 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.442 -7.023 -4.404 1.00 0.00 H new ATOM 357 N GLU A 28 3.679 -6.907 -0.645 1.00 0.00 N ATOM 358 CA GLU A 28 4.491 -7.472 0.427 1.00 0.00 C ATOM 359 C GLU A 28 4.585 -8.989 0.296 1.00 0.00 C ATOM 360 O GLU A 28 5.636 -9.580 0.545 1.00 0.00 O ATOM 361 CB GLU A 28 3.903 -7.102 1.790 1.00 0.00 C ATOM 362 CG GLU A 28 4.649 -7.719 2.962 1.00 0.00 C ATOM 363 CD GLU A 28 6.145 -7.481 2.891 1.00 0.00 C ATOM 364 OE1 GLU A 28 6.821 -8.180 2.108 1.00 0.00 O ATOM 365 OE2 GLU A 28 6.639 -6.595 3.620 1.00 0.00 O ATOM 0 H GLU A 28 2.676 -7.060 -0.541 1.00 0.00 H new ATOM 0 HA GLU A 28 5.495 -7.055 0.347 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.909 -6.017 1.897 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.861 -7.420 1.825 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.263 -7.304 3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.456 -8.792 2.987 1.00 0.00 H new ATOM 372 N MET A 29 3.479 -9.613 -0.096 1.00 0.00 N ATOM 373 CA MET A 29 3.437 -11.062 -0.261 1.00 0.00 C ATOM 374 C MET A 29 4.254 -11.495 -1.474 1.00 0.00 C ATOM 375 O MET A 29 5.371 -11.996 -1.336 1.00 0.00 O ATOM 376 CB MET A 29 1.991 -11.538 -0.409 1.00 0.00 C ATOM 377 CG MET A 29 1.198 -11.485 0.887 1.00 0.00 C ATOM 378 SD MET A 29 1.383 -12.981 1.876 1.00 0.00 S ATOM 379 CE MET A 29 1.519 -12.285 3.520 1.00 0.00 C ATOM 0 H MET A 29 2.601 -9.139 -0.305 1.00 0.00 H new ATOM 0 HA MET A 29 3.872 -11.517 0.629 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.490 -10.924 -1.157 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.991 -12.561 -0.784 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.523 -10.625 1.472 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.143 -11.334 0.657 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.639 -13.089 4.247 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.384 -11.623 3.565 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.617 -11.719 3.751 1.00 0.00 H new ATOM 389 N CYS A 30 3.691 -11.300 -2.661 1.00 0.00 N ATOM 390 CA CYS A 30 4.367 -11.671 -3.899 1.00 0.00 C ATOM 391 C CYS A 30 5.156 -10.492 -4.462 1.00 0.00 C ATOM 392 O CYS A 30 5.540 -10.492 -5.632 1.00 0.00 O ATOM 393 CB CYS A 30 3.350 -12.159 -4.933 1.00 0.00 C ATOM 394 SG CYS A 30 2.191 -10.874 -5.500 1.00 0.00 S ATOM 0 H CYS A 30 2.768 -10.887 -2.792 1.00 0.00 H new ATOM 0 HA CYS A 30 5.064 -12.479 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.886 -12.555 -5.795 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.780 -12.984 -4.505 1.00 0.00 H new ATOM 399 N CYS A 31 5.394 -9.491 -3.622 1.00 0.00 N ATOM 400 CA CYS A 31 6.136 -8.306 -4.036 1.00 0.00 C ATOM 401 C CYS A 31 5.801 -7.929 -5.475 1.00 0.00 C ATOM 402 O CYS A 31 6.635 -7.376 -6.193 1.00 0.00 O ATOM 403 CB CYS A 31 7.640 -8.546 -3.895 1.00 0.00 C ATOM 404 SG CYS A 31 8.258 -8.387 -2.204 1.00 0.00 S ATOM 0 H CYS A 31 5.084 -9.476 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 31 5.845 -7.480 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 31 7.874 -9.545 -4.263 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.171 -7.839 -4.532 1.00 0.00 H new ATOM 0 HG CYS A 31 9.539 -8.610 -2.187 1.00 0.00 H new ATOM 410 N ARG A 32 4.577 -8.235 -5.892 1.00 0.00 N ATOM 411 CA ARG A 32 4.133 -7.931 -7.247 1.00 0.00 C ATOM 412 C ARG A 32 3.825 -6.444 -7.398 1.00 0.00 C ATOM 413 O ARG A 32 2.936 -5.914 -6.734 1.00 0.00 O ATOM 414 CB ARG A 32 2.893 -8.757 -7.597 1.00 0.00 C ATOM 415 CG ARG A 32 2.244 -8.354 -8.911 1.00 0.00 C ATOM 416 CD ARG A 32 1.540 -9.530 -9.568 1.00 0.00 C ATOM 417 NE ARG A 32 1.072 -9.206 -10.914 1.00 0.00 N ATOM 418 CZ ARG A 32 0.820 -10.120 -11.844 1.00 0.00 C ATOM 419 NH1 ARG A 32 0.988 -11.407 -11.576 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.397 -9.746 -13.045 1.00 0.00 N ATOM 0 H ARG A 32 3.875 -8.693 -5.311 1.00 0.00 H new ATOM 0 HA ARG A 32 4.940 -8.189 -7.933 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.170 -9.810 -7.646 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.162 -8.657 -6.795 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.527 -7.552 -8.733 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.003 -7.959 -9.587 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.221 -10.380 -9.616 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.693 -9.835 -8.953 1.00 0.00 H new ATOM 0 HE ARG A 32 0.931 -8.224 -11.152 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.312 -11.698 -10.653 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.794 -12.107 -12.292 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.265 -8.756 -13.254 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.204 -10.448 -13.759 1.00 0.00 H new ATOM 434 N ALA A 33 4.568 -5.778 -8.276 1.00 0.00 N ATOM 435 CA ALA A 33 4.374 -4.353 -8.515 1.00 0.00 C ATOM 436 C ALA A 33 2.892 -4.000 -8.556 1.00 0.00 C ATOM 437 O ALA A 33 2.063 -4.809 -8.975 1.00 0.00 O ATOM 438 CB ALA A 33 5.054 -3.939 -9.812 1.00 0.00 C ATOM 0 H ALA A 33 5.309 -6.202 -8.833 1.00 0.00 H new ATOM 0 HA ALA A 33 4.828 -3.806 -7.689 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.901 -2.873 -9.979 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.122 -4.147 -9.745 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.626 -4.501 -10.642 1.00 0.00 H new ATOM 444 N ARG A 34 2.564 -2.789 -8.118 1.00 0.00 N ATOM 445 CA ARG A 34 1.180 -2.331 -8.103 1.00 0.00 C ATOM 446 C ARG A 34 0.676 -2.078 -9.521 1.00 0.00 C ATOM 447 O ARG A 34 1.369 -1.501 -10.359 1.00 0.00 O ATOM 448 CB ARG A 34 1.052 -1.054 -7.270 1.00 0.00 C ATOM 449 CG ARG A 34 -0.346 -0.460 -7.277 1.00 0.00 C ATOM 450 CD ARG A 34 -0.365 0.929 -6.658 1.00 0.00 C ATOM 451 NE ARG A 34 -0.085 1.971 -7.643 1.00 0.00 N ATOM 452 CZ ARG A 34 0.336 3.190 -7.324 1.00 0.00 C ATOM 453 NH1 ARG A 34 0.525 3.518 -6.053 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.568 4.083 -8.277 1.00 0.00 N ATOM 0 H ARG A 34 3.238 -2.107 -7.769 1.00 0.00 H new ATOM 0 HA ARG A 34 0.569 -3.114 -7.652 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.340 -1.271 -6.241 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.755 -0.312 -7.648 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.715 -0.408 -8.301 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.023 -1.114 -6.727 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.340 1.111 -6.205 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.373 0.979 -5.857 1.00 0.00 H new ATOM 0 HE ARG A 34 -0.220 1.751 -8.630 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.347 2.834 -5.318 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.848 4.455 -5.811 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.423 3.834 -9.255 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.891 5.019 -8.031 1.00 0.00 H new ATOM 468 N PRO A 35 -0.560 -2.520 -9.797 1.00 0.00 N ATOM 469 CA PRO A 35 -1.184 -2.353 -11.113 1.00 0.00 C ATOM 470 C PRO A 35 -1.533 -0.898 -11.409 1.00 0.00 C ATOM 471 O PRO A 35 -2.119 -0.209 -10.575 1.00 0.00 O ATOM 472 CB PRO A 35 -2.457 -3.198 -11.011 1.00 0.00 C ATOM 473 CG PRO A 35 -2.769 -3.238 -9.555 1.00 0.00 C ATOM 474 CD PRO A 35 -1.443 -3.216 -8.847 1.00 0.00 C ATOM 0 HA PRO A 35 -0.518 -2.655 -11.921 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.274 -2.753 -11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.300 -4.200 -11.410 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.381 -2.385 -9.263 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.332 -4.136 -9.301 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.505 -2.688 -7.895 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.086 -4.223 -8.631 1.00 0.00 H new ATOM 482 N GLU A 36 -1.168 -0.438 -12.602 1.00 0.00 N ATOM 483 CA GLU A 36 -1.443 0.935 -13.007 1.00 0.00 C ATOM 484 C GLU A 36 -2.938 1.232 -12.944 1.00 0.00 C ATOM 485 O GLU A 36 -3.351 2.301 -12.496 1.00 0.00 O ATOM 486 CB GLU A 36 -0.920 1.188 -14.423 1.00 0.00 C ATOM 487 CG GLU A 36 0.581 0.997 -14.560 1.00 0.00 C ATOM 488 CD GLU A 36 1.181 1.858 -15.655 1.00 0.00 C ATOM 489 OE1 GLU A 36 1.195 1.412 -16.821 1.00 0.00 O ATOM 490 OE2 GLU A 36 1.636 2.979 -15.344 1.00 0.00 O ATOM 0 H GLU A 36 -0.682 -0.996 -13.304 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.929 1.601 -12.314 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.428 0.516 -15.114 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.177 2.205 -14.720 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.062 1.235 -13.611 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.792 -0.051 -14.770 1.00 0.00 H new ATOM 497 N ALA A 37 -3.744 0.278 -13.398 1.00 0.00 N ATOM 498 CA ALA A 37 -5.193 0.436 -13.393 1.00 0.00 C ATOM 499 C ALA A 37 -5.664 1.148 -12.129 1.00 0.00 C ATOM 500 O ALA A 37 -6.226 2.241 -12.194 1.00 0.00 O ATOM 501 CB ALA A 37 -5.872 -0.919 -13.521 1.00 0.00 C ATOM 0 H ALA A 37 -3.418 -0.612 -13.774 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.469 1.051 -14.249 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.954 -0.786 -13.516 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.569 -1.391 -14.456 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.580 -1.553 -12.683 1.00 0.00 H new ATOM 507 N TYR A 38 -5.431 0.521 -10.982 1.00 0.00 N ATOM 508 CA TYR A 38 -5.833 1.094 -9.703 1.00 0.00 C ATOM 509 C TYR A 38 -5.547 2.592 -9.662 1.00 0.00 C ATOM 510 O TYR A 38 -4.678 3.087 -10.378 1.00 0.00 O ATOM 511 CB TYR A 38 -5.106 0.392 -8.554 1.00 0.00 C ATOM 512 CG TYR A 38 -5.267 1.087 -7.221 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.478 1.055 -6.540 1.00 0.00 C ATOM 514 CD2 TYR A 38 -4.208 1.775 -6.641 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.630 1.688 -5.323 1.00 0.00 C ATOM 516 CE2 TYR A 38 -4.351 2.411 -5.423 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.564 2.365 -4.768 1.00 0.00 C ATOM 518 OH TYR A 38 -5.711 2.997 -3.554 1.00 0.00 O ATOM 0 H TYR A 38 -4.966 -0.384 -10.911 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.907 0.945 -9.589 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -5.479 -0.629 -8.469 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -4.045 0.325 -8.794 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -7.315 0.525 -6.971 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.257 1.813 -7.151 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.579 1.653 -4.808 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.518 2.941 -4.986 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.376 2.520 -3.015 1.00 0.00 H new ATOM 528 N GLN A 39 -6.284 3.306 -8.817 1.00 0.00 N ATOM 529 CA GLN A 39 -6.110 4.747 -8.682 1.00 0.00 C ATOM 530 C GLN A 39 -5.754 5.120 -7.247 1.00 0.00 C ATOM 531 O GLN A 39 -6.287 4.549 -6.295 1.00 0.00 O ATOM 532 CB GLN A 39 -7.383 5.478 -9.111 1.00 0.00 C ATOM 533 CG GLN A 39 -7.755 5.249 -10.567 1.00 0.00 C ATOM 534 CD GLN A 39 -8.493 6.426 -11.173 1.00 0.00 C ATOM 535 OE1 GLN A 39 -7.907 7.240 -11.888 1.00 0.00 O ATOM 536 NE2 GLN A 39 -9.787 6.524 -10.890 1.00 0.00 N ATOM 0 H GLN A 39 -7.007 2.910 -8.216 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.289 5.051 -9.331 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -8.209 5.153 -8.478 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.253 6.547 -8.942 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.850 5.057 -11.143 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.377 4.357 -10.643 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -10.233 5.827 -10.293 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -10.335 7.296 -11.270 1.00 0.00 H new ATOM 545 N VAL A 40 -4.849 6.082 -7.098 1.00 0.00 N ATOM 546 CA VAL A 40 -4.422 6.533 -5.779 1.00 0.00 C ATOM 547 C VAL A 40 -4.349 8.054 -5.714 1.00 0.00 C ATOM 548 O VAL A 40 -3.662 8.702 -6.504 1.00 0.00 O ATOM 549 CB VAL A 40 -3.047 5.948 -5.404 1.00 0.00 C ATOM 550 CG1 VAL A 40 -2.012 6.297 -6.462 1.00 0.00 C ATOM 551 CG2 VAL A 40 -2.611 6.448 -4.035 1.00 0.00 C ATOM 0 H VAL A 40 -4.397 6.564 -7.875 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.167 6.178 -5.067 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.133 4.862 -5.359 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.047 5.875 -6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.321 5.886 -7.423 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.925 7.381 -6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.638 6.025 -3.786 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.541 7.536 -4.050 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.342 6.142 -3.286 1.00 0.00 H new ATOM 561 N PRO A 41 -5.075 8.640 -4.750 1.00 0.00 N ATOM 562 CA PRO A 41 -5.109 10.093 -4.558 1.00 0.00 C ATOM 563 C PRO A 41 -3.786 10.639 -4.031 1.00 0.00 C ATOM 564 O PRO A 41 -3.180 10.061 -3.130 1.00 0.00 O ATOM 565 CB PRO A 41 -6.219 10.288 -3.522 1.00 0.00 C ATOM 566 CG PRO A 41 -6.272 8.999 -2.777 1.00 0.00 C ATOM 567 CD PRO A 41 -5.917 7.930 -3.773 1.00 0.00 C ATOM 0 HA PRO A 41 -5.283 10.624 -5.494 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -5.997 11.122 -2.856 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.173 10.508 -4.001 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.572 9.002 -1.942 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.265 8.830 -2.360 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.380 7.106 -3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -6.805 7.506 -4.241 1.00 0.00 H new ATOM 575 N ALA A 42 -3.345 11.757 -4.598 1.00 0.00 N ATOM 576 CA ALA A 42 -2.095 12.383 -4.183 1.00 0.00 C ATOM 577 C ALA A 42 -1.988 12.439 -2.663 1.00 0.00 C ATOM 578 O ALA A 42 -1.138 11.778 -2.067 1.00 0.00 O ATOM 579 CB ALA A 42 -1.983 13.780 -4.774 1.00 0.00 C ATOM 0 H ALA A 42 -3.835 12.248 -5.346 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.271 11.775 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.045 14.235 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.006 13.718 -5.862 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.818 14.389 -4.428 1.00 0.00 H new ATOM 585 N SER A 43 -2.855 13.232 -2.042 1.00 0.00 N ATOM 586 CA SER A 43 -2.854 13.378 -0.591 1.00 0.00 C ATOM 587 C SER A 43 -3.666 12.267 0.067 1.00 0.00 C ATOM 588 O SER A 43 -4.793 11.982 -0.339 1.00 0.00 O ATOM 589 CB SER A 43 -3.421 14.743 -0.194 1.00 0.00 C ATOM 590 OG SER A 43 -2.436 15.755 -0.304 1.00 0.00 O ATOM 0 H SER A 43 -3.567 13.783 -2.521 1.00 0.00 H new ATOM 0 HA SER A 43 -1.823 13.306 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.271 14.987 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.792 14.702 0.830 1.00 0.00 H new ATOM 0 HG SER A 43 -2.823 16.618 -0.047 1.00 0.00 H new ATOM 596 N TYR A 44 -3.085 11.642 1.085 1.00 0.00 N ATOM 597 CA TYR A 44 -3.752 10.560 1.799 1.00 0.00 C ATOM 598 C TYR A 44 -3.410 10.595 3.285 1.00 0.00 C ATOM 599 O TYR A 44 -2.240 10.650 3.662 1.00 0.00 O ATOM 600 CB TYR A 44 -3.354 9.207 1.205 1.00 0.00 C ATOM 601 CG TYR A 44 -4.196 8.055 1.704 1.00 0.00 C ATOM 602 CD1 TYR A 44 -5.450 7.799 1.164 1.00 0.00 C ATOM 603 CD2 TYR A 44 -3.737 7.222 2.717 1.00 0.00 C ATOM 604 CE1 TYR A 44 -6.223 6.748 1.618 1.00 0.00 C ATOM 605 CE2 TYR A 44 -4.502 6.167 3.176 1.00 0.00 C ATOM 606 CZ TYR A 44 -5.745 5.935 2.624 1.00 0.00 C ATOM 607 OH TYR A 44 -6.511 4.886 3.079 1.00 0.00 O ATOM 0 H TYR A 44 -2.153 11.866 1.434 1.00 0.00 H new ATOM 0 HA TYR A 44 -4.828 10.696 1.689 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -3.432 9.259 0.119 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.308 9.010 1.440 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -5.827 8.433 0.375 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.766 7.402 3.153 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -7.196 6.564 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.129 5.528 3.962 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.028 4.412 3.788 1.00 0.00 H new ATOM 617 N GLN A 45 -4.441 10.563 4.124 1.00 0.00 N ATOM 618 CA GLN A 45 -4.250 10.592 5.569 1.00 0.00 C ATOM 619 C GLN A 45 -4.939 9.404 6.232 1.00 0.00 C ATOM 620 O GLN A 45 -6.163 9.273 6.209 1.00 0.00 O ATOM 621 CB GLN A 45 -4.791 11.900 6.150 1.00 0.00 C ATOM 622 CG GLN A 45 -3.923 13.108 5.839 1.00 0.00 C ATOM 623 CD GLN A 45 -4.107 14.232 6.839 1.00 0.00 C ATOM 624 OE1 GLN A 45 -4.900 15.148 6.623 1.00 0.00 O ATOM 625 NE2 GLN A 45 -3.372 14.168 7.944 1.00 0.00 N ATOM 0 H GLN A 45 -5.416 10.517 3.828 1.00 0.00 H new ATOM 0 HA GLN A 45 -3.181 10.528 5.771 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -5.794 12.074 5.760 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.882 11.797 7.231 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -2.876 12.805 5.827 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.160 13.473 4.840 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.727 13.390 8.083 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -3.453 14.896 8.653 1.00 0.00 H new ATOM 634 N PRO A 46 -4.137 8.517 6.839 1.00 0.00 N ATOM 635 CA PRO A 46 -4.647 7.324 7.520 1.00 0.00 C ATOM 636 C PRO A 46 -5.400 7.666 8.802 1.00 0.00 C ATOM 637 O PRO A 46 -5.851 6.777 9.524 1.00 0.00 O ATOM 638 CB PRO A 46 -3.379 6.529 7.841 1.00 0.00 C ATOM 639 CG PRO A 46 -2.297 7.551 7.906 1.00 0.00 C ATOM 640 CD PRO A 46 -2.668 8.610 6.906 1.00 0.00 C ATOM 0 HA PRO A 46 -5.364 6.779 6.906 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.476 5.994 8.786 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.174 5.784 7.073 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.217 7.972 8.908 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -1.329 7.110 7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -2.342 9.599 7.229 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -2.209 8.424 5.935 1.00 0.00 H new ATOM 648 N SER A 47 -5.532 8.959 9.078 1.00 0.00 N ATOM 649 CA SER A 47 -6.227 9.419 10.274 1.00 0.00 C ATOM 650 C SER A 47 -5.458 9.029 11.533 1.00 0.00 C ATOM 651 O SER A 47 -6.036 8.533 12.499 1.00 0.00 O ATOM 652 CB SER A 47 -7.640 8.834 10.325 1.00 0.00 C ATOM 653 OG SER A 47 -8.347 9.103 9.126 1.00 0.00 O ATOM 0 H SER A 47 -5.166 9.707 8.489 1.00 0.00 H new ATOM 0 HA SER A 47 -6.292 10.506 10.231 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.586 7.757 10.485 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.181 9.255 11.172 1.00 0.00 H new ATOM 0 HG SER A 47 -9.246 8.717 9.183 1.00 0.00 H new ATOM 659 N GLY A 48 -4.148 9.259 11.513 1.00 0.00 N ATOM 660 CA GLY A 48 -3.320 8.926 12.657 1.00 0.00 C ATOM 661 C GLY A 48 -3.554 9.854 13.832 1.00 0.00 C ATOM 662 O GLY A 48 -4.559 10.563 13.901 1.00 0.00 O ATOM 0 H GLY A 48 -3.646 9.670 10.725 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -3.524 7.900 12.962 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.270 8.970 12.367 1.00 0.00 H new ATOM 666 N PRO A 49 -2.612 9.858 14.786 1.00 0.00 N ATOM 667 CA PRO A 49 -2.699 10.701 15.983 1.00 0.00 C ATOM 668 C PRO A 49 -2.519 12.181 15.663 1.00 0.00 C ATOM 669 O PRO A 49 -2.554 13.027 16.556 1.00 0.00 O ATOM 670 CB PRO A 49 -1.546 10.198 16.855 1.00 0.00 C ATOM 671 CG PRO A 49 -0.569 9.614 15.893 1.00 0.00 C ATOM 672 CD PRO A 49 -1.388 9.039 14.771 1.00 0.00 C ATOM 0 HA PRO A 49 -3.676 10.631 16.462 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -1.100 11.011 17.428 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -1.889 9.453 17.573 1.00 0.00 H new ATOM 0 HG2 PRO A 49 0.119 10.375 15.524 1.00 0.00 H new ATOM 0 HG3 PRO A 49 0.036 8.843 16.370 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -0.868 9.112 13.816 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -1.609 7.984 14.934 1.00 0.00 H new ATOM 680 N SER A 50 -2.328 12.486 14.384 1.00 0.00 N ATOM 681 CA SER A 50 -2.140 13.865 13.947 1.00 0.00 C ATOM 682 C SER A 50 -3.307 14.740 14.393 1.00 0.00 C ATOM 683 O SER A 50 -3.110 15.843 14.904 1.00 0.00 O ATOM 684 CB SER A 50 -1.996 13.925 12.425 1.00 0.00 C ATOM 685 OG SER A 50 -1.933 15.265 11.971 1.00 0.00 O ATOM 0 H SER A 50 -2.299 11.797 13.632 1.00 0.00 H new ATOM 0 HA SER A 50 -1.227 14.244 14.407 1.00 0.00 H new ATOM 0 HB2 SER A 50 -1.095 13.392 12.121 1.00 0.00 H new ATOM 0 HB3 SER A 50 -2.840 13.418 11.957 1.00 0.00 H new ATOM 0 HG SER A 50 -1.840 15.276 10.996 1.00 0.00 H new ATOM 691 N SER A 51 -4.523 14.240 14.196 1.00 0.00 N ATOM 692 CA SER A 51 -5.723 14.977 14.574 1.00 0.00 C ATOM 693 C SER A 51 -6.493 14.238 15.664 1.00 0.00 C ATOM 694 O SER A 51 -7.341 13.394 15.378 1.00 0.00 O ATOM 695 CB SER A 51 -6.621 15.191 13.355 1.00 0.00 C ATOM 696 OG SER A 51 -7.755 15.972 13.687 1.00 0.00 O ATOM 0 H SER A 51 -4.703 13.328 13.777 1.00 0.00 H new ATOM 0 HA SER A 51 -5.416 15.947 14.964 1.00 0.00 H new ATOM 0 HB2 SER A 51 -6.055 15.684 12.565 1.00 0.00 H new ATOM 0 HB3 SER A 51 -6.942 14.226 12.963 1.00 0.00 H new ATOM 0 HG SER A 51 -8.312 16.095 12.890 1.00 0.00 H new ATOM 702 N GLY A 52 -6.190 14.563 16.918 1.00 0.00 N ATOM 703 CA GLY A 52 -6.862 13.922 18.033 1.00 0.00 C ATOM 704 C GLY A 52 -5.905 13.541 19.145 1.00 0.00 C ATOM 705 O GLY A 52 -6.301 13.563 20.310 1.00 0.00 O ATOM 0 H GLY A 52 -5.492 15.258 17.181 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -7.625 14.593 18.428 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -7.376 13.029 17.678 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.108 -9.600 -4.002 1.00 0.00 ZN