USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=14 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= -0.516 K(o=-0.52,f=-3) USER MOD Single : A 17 THR OG1 : rot 10:sc= 0.729 USER MOD Single : A 20 ASN : amide:sc= -2.51 X(o=-2.5,f=-2.3) USER MOD Single : A 21 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0103) 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= 0.388 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 -59:sc= 0.00462 USER MOD Single : A 44 TYR OH : rot 180:sc= -2.2! USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 47 SER OG : rot 180:sc=0.000142 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 -26.314 -9.715 -0.731 1.00 0.00 N ATOM 2 CA GLY A 1 -26.674 -8.392 -0.255 1.00 0.00 C ATOM 3 C GLY A 1 -26.110 -8.098 1.121 1.00 0.00 C ATOM 4 O GLY A 1 -26.632 -8.576 2.129 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.723 -9.868 -1.675 1.00 0.00 H new ATOM 0 H2 GLY A 1 -25.278 -9.794 -0.786 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.682 -10.432 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.311 -7.644 -0.960 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.760 -8.303 -0.226 1.00 0.00 H new ATOM 8 N SER A 2 -25.040 -7.311 1.165 1.00 0.00 N ATOM 9 CA SER A 2 -24.401 -6.958 2.428 1.00 0.00 C ATOM 10 C SER A 2 -24.622 -5.485 2.755 1.00 0.00 C ATOM 11 O SER A 2 -24.644 -4.636 1.864 1.00 0.00 O ATOM 12 CB SER A 2 -22.903 -7.260 2.367 1.00 0.00 C ATOM 13 OG SER A 2 -22.333 -7.280 3.665 1.00 0.00 O ATOM 0 H SER A 2 -24.597 -6.905 0.341 1.00 0.00 H new ATOM 0 HA SER A 2 -24.854 -7.559 3.217 1.00 0.00 H new ATOM 0 HB2 SER A 2 -22.742 -8.222 1.881 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.402 -6.508 1.758 1.00 0.00 H new ATOM 0 HG SER A 2 -21.375 -7.477 3.599 1.00 0.00 H new ATOM 19 N SER A 3 -24.785 -5.189 4.041 1.00 0.00 N ATOM 20 CA SER A 3 -25.008 -3.819 4.488 1.00 0.00 C ATOM 21 C SER A 3 -23.764 -2.965 4.264 1.00 0.00 C ATOM 22 O SER A 3 -23.811 -1.949 3.572 1.00 0.00 O ATOM 23 CB SER A 3 -25.395 -3.799 5.968 1.00 0.00 C ATOM 24 OG SER A 3 -26.517 -4.629 6.213 1.00 0.00 O ATOM 0 H SER A 3 -24.767 -5.880 4.791 1.00 0.00 H new ATOM 0 HA SER A 3 -25.825 -3.400 3.901 1.00 0.00 H new ATOM 0 HB2 SER A 3 -24.552 -4.134 6.572 1.00 0.00 H new ATOM 0 HB3 SER A 3 -25.621 -2.778 6.274 1.00 0.00 H new ATOM 0 HG SER A 3 -26.743 -4.600 7.166 1.00 0.00 H new ATOM 30 N GLY A 4 -22.650 -3.387 4.855 1.00 0.00 N ATOM 31 CA GLY A 4 -21.408 -2.650 4.709 1.00 0.00 C ATOM 32 C GLY A 4 -20.552 -3.176 3.575 1.00 0.00 C ATOM 33 O GLY A 4 -20.728 -4.311 3.130 1.00 0.00 O ATOM 0 H GLY A 4 -22.585 -4.226 5.432 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -21.632 -1.598 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -20.845 -2.705 5.641 1.00 0.00 H new ATOM 37 N SER A 5 -19.624 -2.350 3.104 1.00 0.00 N ATOM 38 CA SER A 5 -18.741 -2.736 2.010 1.00 0.00 C ATOM 39 C SER A 5 -17.525 -3.494 2.535 1.00 0.00 C ATOM 40 O SER A 5 -16.919 -3.102 3.532 1.00 0.00 O ATOM 41 CB SER A 5 -18.288 -1.500 1.230 1.00 0.00 C ATOM 42 OG SER A 5 -17.532 -0.627 2.053 1.00 0.00 O ATOM 0 H SER A 5 -19.464 -1.409 3.463 1.00 0.00 H new ATOM 0 HA SER A 5 -19.297 -3.394 1.342 1.00 0.00 H new ATOM 0 HB2 SER A 5 -17.689 -1.806 0.372 1.00 0.00 H new ATOM 0 HB3 SER A 5 -19.159 -0.973 0.839 1.00 0.00 H new ATOM 0 HG SER A 5 -17.253 0.154 1.531 1.00 0.00 H new ATOM 48 N SER A 6 -17.174 -4.581 1.855 1.00 0.00 N ATOM 49 CA SER A 6 -16.033 -5.397 2.254 1.00 0.00 C ATOM 50 C SER A 6 -14.794 -5.032 1.442 1.00 0.00 C ATOM 51 O SER A 6 -14.739 -5.263 0.235 1.00 0.00 O ATOM 52 CB SER A 6 -16.354 -6.882 2.077 1.00 0.00 C ATOM 53 OG SER A 6 -15.437 -7.692 2.791 1.00 0.00 O ATOM 0 H SER A 6 -17.663 -4.917 1.025 1.00 0.00 H new ATOM 0 HA SER A 6 -15.827 -5.200 3.306 1.00 0.00 H new ATOM 0 HB2 SER A 6 -17.367 -7.082 2.425 1.00 0.00 H new ATOM 0 HB3 SER A 6 -16.324 -7.140 1.018 1.00 0.00 H new ATOM 0 HG SER A 6 -15.666 -8.636 2.662 1.00 0.00 H new ATOM 59 N GLY A 7 -13.800 -4.461 2.116 1.00 0.00 N ATOM 60 CA GLY A 7 -12.575 -4.072 1.442 1.00 0.00 C ATOM 61 C GLY A 7 -12.060 -2.725 1.907 1.00 0.00 C ATOM 62 O GLY A 7 -12.500 -1.674 1.441 1.00 0.00 O ATOM 0 H GLY A 7 -13.821 -4.261 3.116 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.811 -4.830 1.617 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.750 -4.039 0.367 1.00 0.00 H new ATOM 66 N PRO A 8 -11.104 -2.745 2.848 1.00 0.00 N ATOM 67 CA PRO A 8 -10.509 -1.523 3.398 1.00 0.00 C ATOM 68 C PRO A 8 -9.630 -0.799 2.383 1.00 0.00 C ATOM 69 O PRO A 8 -9.529 -1.213 1.227 1.00 0.00 O ATOM 70 CB PRO A 8 -9.664 -2.035 4.567 1.00 0.00 C ATOM 71 CG PRO A 8 -9.344 -3.447 4.213 1.00 0.00 C ATOM 72 CD PRO A 8 -10.532 -3.961 3.448 1.00 0.00 C ATOM 0 HA PRO A 8 -11.267 -0.796 3.688 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.757 -1.442 4.690 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.212 -1.977 5.507 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.438 -3.502 3.610 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.168 -4.044 5.108 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -10.238 -4.684 2.687 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.246 -4.460 4.103 1.00 0.00 H new ATOM 80 N VAL A 9 -8.996 0.283 2.822 1.00 0.00 N ATOM 81 CA VAL A 9 -8.125 1.064 1.952 1.00 0.00 C ATOM 82 C VAL A 9 -7.037 0.191 1.337 1.00 0.00 C ATOM 83 O VAL A 9 -6.960 -1.007 1.608 1.00 0.00 O ATOM 84 CB VAL A 9 -7.464 2.226 2.716 1.00 0.00 C ATOM 85 CG1 VAL A 9 -8.324 3.478 2.633 1.00 0.00 C ATOM 86 CG2 VAL A 9 -7.214 1.836 4.165 1.00 0.00 C ATOM 0 H VAL A 9 -9.069 0.639 3.775 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.752 1.471 1.159 1.00 0.00 H new ATOM 0 HB VAL A 9 -6.503 2.444 2.251 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -7.841 4.288 3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -8.447 3.766 1.589 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.302 3.278 3.072 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -6.746 2.669 4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.162 1.591 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -6.555 0.969 4.200 1.00 0.00 H new ATOM 96 N GLY A 10 -6.196 0.800 0.505 1.00 0.00 N ATOM 97 CA GLY A 10 -5.123 0.063 -0.135 1.00 0.00 C ATOM 98 C GLY A 10 -5.572 -0.625 -1.409 1.00 0.00 C ATOM 99 O GLY A 10 -6.753 -0.933 -1.573 1.00 0.00 O ATOM 0 H GLY A 10 -6.239 1.790 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.304 0.745 -0.363 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.734 -0.682 0.559 1.00 0.00 H new ATOM 103 N TRP A 11 -4.630 -0.866 -2.314 1.00 0.00 N ATOM 104 CA TRP A 11 -4.936 -1.520 -3.581 1.00 0.00 C ATOM 105 C TRP A 11 -4.697 -3.023 -3.488 1.00 0.00 C ATOM 106 O TRP A 11 -3.571 -3.469 -3.269 1.00 0.00 O ATOM 107 CB TRP A 11 -4.086 -0.924 -4.704 1.00 0.00 C ATOM 108 CG TRP A 11 -2.626 -0.857 -4.373 1.00 0.00 C ATOM 109 CD1 TRP A 11 -1.967 0.183 -3.781 1.00 0.00 C ATOM 110 CD2 TRP A 11 -1.644 -1.870 -4.616 1.00 0.00 C ATOM 111 NE1 TRP A 11 -0.635 -0.123 -3.642 1.00 0.00 N ATOM 112 CE2 TRP A 11 -0.411 -1.377 -4.146 1.00 0.00 C ATOM 113 CE3 TRP A 11 -1.687 -3.146 -5.183 1.00 0.00 C ATOM 114 CZ2 TRP A 11 0.766 -2.116 -4.227 1.00 0.00 C ATOM 115 CZ3 TRP A 11 -0.518 -3.879 -5.264 1.00 0.00 C ATOM 116 CH2 TRP A 11 0.695 -3.362 -4.788 1.00 0.00 C ATOM 0 H TRP A 11 -3.648 -0.618 -2.194 1.00 0.00 H new ATOM 0 HA TRP A 11 -5.989 -1.351 -3.804 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -4.219 -1.520 -5.606 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.447 0.080 -4.929 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.426 1.109 -3.468 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.073 0.485 -3.230 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -2.617 -3.553 -5.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.701 -1.720 -3.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -0.539 -4.866 -5.701 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.592 -3.959 -4.866 1.00 0.00 H new ATOM 127 N GLN A 12 -5.763 -3.799 -3.658 1.00 0.00 N ATOM 128 CA GLN A 12 -5.667 -5.253 -3.593 1.00 0.00 C ATOM 129 C GLN A 12 -4.742 -5.786 -4.682 1.00 0.00 C ATOM 130 O GLN A 12 -5.040 -5.680 -5.871 1.00 0.00 O ATOM 131 CB GLN A 12 -7.054 -5.883 -3.731 1.00 0.00 C ATOM 132 CG GLN A 12 -7.229 -7.153 -2.914 1.00 0.00 C ATOM 133 CD GLN A 12 -8.684 -7.460 -2.619 1.00 0.00 C ATOM 134 OE1 GLN A 12 -9.121 -7.408 -1.468 1.00 0.00 O ATOM 135 NE2 GLN A 12 -9.444 -7.784 -3.659 1.00 0.00 N ATOM 0 H GLN A 12 -6.702 -3.446 -3.842 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.249 -5.522 -2.623 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.806 -5.157 -3.424 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.239 -6.108 -4.781 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.787 -7.991 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.685 -7.054 -1.975 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.041 -7.815 -4.595 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -10.431 -8.002 -3.521 1.00 0.00 H new ATOM 144 N CYS A 13 -3.618 -6.361 -4.267 1.00 0.00 N ATOM 145 CA CYS A 13 -2.648 -6.911 -5.206 1.00 0.00 C ATOM 146 C CYS A 13 -3.347 -7.693 -6.314 1.00 0.00 C ATOM 147 O CYS A 13 -4.149 -8.594 -6.062 1.00 0.00 O ATOM 148 CB CYS A 13 -1.656 -7.817 -4.475 1.00 0.00 C ATOM 149 SG CYS A 13 -0.029 -7.946 -5.285 1.00 0.00 S ATOM 0 H CYS A 13 -3.357 -6.458 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.106 -6.080 -5.658 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.516 -7.441 -3.461 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.087 -8.814 -4.389 1.00 0.00 H new ATOM 154 N PRO A 14 -3.038 -7.343 -7.571 1.00 0.00 N ATOM 155 CA PRO A 14 -3.624 -8.001 -8.743 1.00 0.00 C ATOM 156 C PRO A 14 -3.127 -9.432 -8.915 1.00 0.00 C ATOM 157 O PRO A 14 -3.435 -10.092 -9.906 1.00 0.00 O ATOM 158 CB PRO A 14 -3.156 -7.128 -9.910 1.00 0.00 C ATOM 159 CG PRO A 14 -1.904 -6.484 -9.424 1.00 0.00 C ATOM 160 CD PRO A 14 -2.091 -6.279 -7.946 1.00 0.00 C ATOM 0 HA PRO A 14 -4.708 -8.086 -8.663 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.973 -7.726 -10.803 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -3.907 -6.384 -10.174 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -1.038 -7.115 -9.624 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -1.731 -5.535 -9.931 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.149 -6.371 -7.405 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.491 -5.289 -7.725 1.00 0.00 H new ATOM 168 N GLY A 15 -2.355 -9.906 -7.942 1.00 0.00 N ATOM 169 CA GLY A 15 -1.827 -11.256 -8.005 1.00 0.00 C ATOM 170 C GLY A 15 -2.140 -12.060 -6.758 1.00 0.00 C ATOM 171 O GLY A 15 -2.620 -13.191 -6.843 1.00 0.00 O ATOM 0 H GLY A 15 -2.086 -9.379 -7.111 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.242 -11.765 -8.875 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.747 -11.214 -8.145 1.00 0.00 H new ATOM 175 N CYS A 16 -1.866 -11.476 -5.596 1.00 0.00 N ATOM 176 CA CYS A 16 -2.118 -12.145 -4.325 1.00 0.00 C ATOM 177 C CYS A 16 -3.295 -11.503 -3.597 1.00 0.00 C ATOM 178 O CYS A 16 -3.654 -11.910 -2.491 1.00 0.00 O ATOM 179 CB CYS A 16 -0.870 -12.097 -3.442 1.00 0.00 C ATOM 180 SG CYS A 16 -0.549 -10.465 -2.698 1.00 0.00 S ATOM 0 H CYS A 16 -1.469 -10.540 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.366 -13.186 -4.534 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.973 -12.834 -2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.005 -12.390 -4.037 1.00 0.00 H new ATOM 185 N THR A 17 -3.894 -10.496 -4.225 1.00 0.00 N ATOM 186 CA THR A 17 -5.030 -9.796 -3.637 1.00 0.00 C ATOM 187 C THR A 17 -4.740 -9.389 -2.197 1.00 0.00 C ATOM 188 O THR A 17 -5.592 -9.527 -1.319 1.00 0.00 O ATOM 189 CB THR A 17 -6.302 -10.664 -3.667 1.00 0.00 C ATOM 190 OG1 THR A 17 -6.119 -11.829 -2.855 1.00 0.00 O ATOM 191 CG2 THR A 17 -6.639 -11.081 -5.091 1.00 0.00 C ATOM 0 H THR A 17 -3.611 -10.147 -5.141 1.00 0.00 H new ATOM 0 HA THR A 17 -5.195 -8.902 -4.238 1.00 0.00 H new ATOM 0 HB THR A 17 -7.128 -10.072 -3.273 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.291 -11.741 -2.338 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.541 -11.693 -5.087 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.806 -10.193 -5.700 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.812 -11.656 -5.507 1.00 0.00 H new ATOM 199 N PHE A 18 -3.532 -8.888 -1.960 1.00 0.00 N ATOM 200 CA PHE A 18 -3.130 -8.461 -0.625 1.00 0.00 C ATOM 201 C PHE A 18 -3.322 -6.957 -0.454 1.00 0.00 C ATOM 202 O PHE A 18 -2.400 -6.173 -0.682 1.00 0.00 O ATOM 203 CB PHE A 18 -1.668 -8.833 -0.367 1.00 0.00 C ATOM 204 CG PHE A 18 -1.150 -8.344 0.956 1.00 0.00 C ATOM 205 CD1 PHE A 18 -1.589 -8.914 2.140 1.00 0.00 C ATOM 206 CD2 PHE A 18 -0.224 -7.315 1.015 1.00 0.00 C ATOM 207 CE1 PHE A 18 -1.115 -8.468 3.359 1.00 0.00 C ATOM 208 CE2 PHE A 18 0.254 -6.865 2.231 1.00 0.00 C ATOM 209 CZ PHE A 18 -0.192 -7.441 3.404 1.00 0.00 C ATOM 0 H PHE A 18 -2.815 -8.768 -2.675 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.762 -8.974 0.100 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.564 -9.917 -0.411 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -1.050 -8.421 -1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.311 -9.717 2.110 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.128 -6.860 0.101 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -1.465 -8.921 4.275 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.976 -6.063 2.264 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.180 -7.089 4.355 1.00 0.00 H new ATOM 219 N ILE A 19 -4.525 -6.562 -0.052 1.00 0.00 N ATOM 220 CA ILE A 19 -4.838 -5.153 0.151 1.00 0.00 C ATOM 221 C ILE A 19 -3.618 -4.385 0.646 1.00 0.00 C ATOM 222 O ILE A 19 -3.350 -4.332 1.845 1.00 0.00 O ATOM 223 CB ILE A 19 -5.989 -4.972 1.158 1.00 0.00 C ATOM 224 CG1 ILE A 19 -7.287 -5.552 0.593 1.00 0.00 C ATOM 225 CG2 ILE A 19 -6.166 -3.500 1.500 1.00 0.00 C ATOM 226 CD1 ILE A 19 -7.902 -4.706 -0.500 1.00 0.00 C ATOM 0 H ILE A 19 -5.299 -7.198 0.140 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.146 -4.755 -0.816 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.740 -5.511 2.072 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.089 -6.550 0.201 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.008 -5.665 1.403 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -6.983 -3.388 2.213 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.246 -3.115 1.940 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.396 -2.941 0.593 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -8.819 -5.178 -0.853 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -8.132 -3.715 -0.108 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.199 -4.614 -1.328 1.00 0.00 H new ATOM 238 N ASN A 20 -2.883 -3.788 -0.287 1.00 0.00 N ATOM 239 CA ASN A 20 -1.691 -3.020 0.055 1.00 0.00 C ATOM 240 C ASN A 20 -2.022 -1.537 0.199 1.00 0.00 C ATOM 241 O ASN A 20 -2.695 -0.954 -0.652 1.00 0.00 O ATOM 242 CB ASN A 20 -0.612 -3.211 -1.013 1.00 0.00 C ATOM 243 CG ASN A 20 0.113 -4.535 -0.870 1.00 0.00 C ATOM 244 OD1 ASN A 20 0.918 -4.720 0.043 1.00 0.00 O ATOM 245 ND2 ASN A 20 -0.169 -5.465 -1.776 1.00 0.00 N ATOM 0 H ASN A 20 -3.092 -3.821 -1.285 1.00 0.00 H new ATOM 0 HA ASN A 20 -1.316 -3.385 1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.068 -3.154 -2.001 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.109 -2.396 -0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.289 -6.376 -1.732 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.843 -5.268 -2.516 1.00 0.00 H new ATOM 252 N LYS A 21 -1.545 -0.933 1.282 1.00 0.00 N ATOM 253 CA LYS A 21 -1.787 0.482 1.538 1.00 0.00 C ATOM 254 C LYS A 21 -1.677 1.295 0.252 1.00 0.00 C ATOM 255 O LYS A 21 -0.901 0.974 -0.649 1.00 0.00 O ATOM 256 CB LYS A 21 -0.793 1.011 2.575 1.00 0.00 C ATOM 257 CG LYS A 21 -0.932 0.357 3.939 1.00 0.00 C ATOM 258 CD LYS A 21 0.089 0.902 4.924 1.00 0.00 C ATOM 259 CE LYS A 21 -0.339 0.655 6.363 1.00 0.00 C ATOM 260 NZ LYS A 21 -0.423 -0.799 6.675 1.00 0.00 N ATOM 0 H LYS A 21 -0.988 -1.401 1.997 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.800 0.587 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.221 0.854 2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.930 2.087 2.682 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.937 0.526 4.324 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.806 -0.721 3.841 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.056 0.432 4.745 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.219 1.972 4.760 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.370 1.131 7.040 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.309 1.121 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.651 -0.925 7.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.166 -1.236 6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.490 -1.252 6.468 1.00 0.00 H new ATOM 274 N PRO A 22 -2.469 2.373 0.163 1.00 0.00 N ATOM 275 CA PRO A 22 -2.477 3.255 -1.008 1.00 0.00 C ATOM 276 C PRO A 22 -1.193 4.068 -1.131 1.00 0.00 C ATOM 277 O PRO A 22 -1.019 4.837 -2.077 1.00 0.00 O ATOM 278 CB PRO A 22 -3.671 4.178 -0.750 1.00 0.00 C ATOM 279 CG PRO A 22 -3.831 4.184 0.731 1.00 0.00 C ATOM 280 CD PRO A 22 -3.419 2.815 1.198 1.00 0.00 C ATOM 0 HA PRO A 22 -2.548 2.693 -1.940 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.485 5.182 -1.132 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.570 3.810 -1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -3.210 4.955 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.862 4.398 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.953 2.850 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.273 2.142 1.273 1.00 0.00 H new ATOM 288 N THR A 23 -0.293 3.893 -0.167 1.00 0.00 N ATOM 289 CA THR A 23 0.976 4.610 -0.167 1.00 0.00 C ATOM 290 C THR A 23 2.110 3.722 -0.663 1.00 0.00 C ATOM 291 O THR A 23 3.162 4.212 -1.072 1.00 0.00 O ATOM 292 CB THR A 23 1.325 5.133 1.239 1.00 0.00 C ATOM 293 OG1 THR A 23 1.349 4.048 2.173 1.00 0.00 O ATOM 294 CG2 THR A 23 0.317 6.177 1.695 1.00 0.00 C ATOM 0 H THR A 23 -0.420 3.261 0.623 1.00 0.00 H new ATOM 0 HA THR A 23 0.860 5.457 -0.843 1.00 0.00 H new ATOM 0 HB THR A 23 2.310 5.597 1.195 1.00 0.00 H new ATOM 0 HG1 THR A 23 1.573 4.388 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.585 6.531 2.690 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.321 7.015 0.998 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.678 5.734 1.723 1.00 0.00 H new ATOM 302 N ARG A 24 1.890 2.412 -0.624 1.00 0.00 N ATOM 303 CA ARG A 24 2.895 1.454 -1.069 1.00 0.00 C ATOM 304 C ARG A 24 2.574 0.941 -2.470 1.00 0.00 C ATOM 305 O ARG A 24 1.697 0.100 -2.664 1.00 0.00 O ATOM 306 CB ARG A 24 2.980 0.280 -0.092 1.00 0.00 C ATOM 307 CG ARG A 24 4.218 -0.581 -0.281 1.00 0.00 C ATOM 308 CD ARG A 24 4.036 -1.960 0.334 1.00 0.00 C ATOM 309 NE ARG A 24 4.461 -1.996 1.731 1.00 0.00 N ATOM 310 CZ ARG A 24 5.726 -2.137 2.111 1.00 0.00 C ATOM 311 NH1 ARG A 24 6.685 -2.253 1.204 1.00 0.00 N ATOM 312 NH2 ARG A 24 6.033 -2.160 3.402 1.00 0.00 N ATOM 0 H ARG A 24 1.024 1.990 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 24 3.858 1.964 -1.099 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.968 0.665 0.928 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.093 -0.343 -0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.434 -0.681 -1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.078 -0.089 0.174 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.988 -2.252 0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.608 -2.691 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 24 3.747 -1.908 2.454 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.453 -2.234 0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.655 -2.361 1.499 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.297 -2.069 4.103 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.004 -2.268 3.693 1.00 0.00 H new ATOM 326 N PRO A 25 3.302 1.460 -3.471 1.00 0.00 N ATOM 327 CA PRO A 25 3.113 1.069 -4.871 1.00 0.00 C ATOM 328 C PRO A 25 3.577 -0.358 -5.142 1.00 0.00 C ATOM 329 O PRO A 25 3.549 -0.824 -6.281 1.00 0.00 O ATOM 330 CB PRO A 25 3.982 2.069 -5.638 1.00 0.00 C ATOM 331 CG PRO A 25 5.026 2.490 -4.662 1.00 0.00 C ATOM 332 CD PRO A 25 4.365 2.466 -3.312 1.00 0.00 C ATOM 0 HA PRO A 25 2.062 1.086 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 25 4.427 1.611 -6.521 1.00 0.00 H new ATOM 0 HB3 PRO A 25 3.395 2.921 -5.982 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.881 1.815 -4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 25 5.399 3.487 -4.896 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.067 2.188 -2.526 1.00 0.00 H new ATOM 0 HD3 PRO A 25 3.958 3.442 -3.046 1.00 0.00 H new ATOM 340 N GLY A 26 4.003 -1.048 -4.089 1.00 0.00 N ATOM 341 CA GLY A 26 4.466 -2.415 -4.235 1.00 0.00 C ATOM 342 C GLY A 26 3.742 -3.374 -3.311 1.00 0.00 C ATOM 343 O GLY A 26 3.049 -2.953 -2.385 1.00 0.00 O ATOM 0 H GLY A 26 4.036 -0.684 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.326 -2.735 -5.268 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.536 -2.457 -4.031 1.00 0.00 H new ATOM 347 N CYS A 27 3.900 -4.669 -3.564 1.00 0.00 N ATOM 348 CA CYS A 27 3.255 -5.692 -2.750 1.00 0.00 C ATOM 349 C CYS A 27 4.214 -6.232 -1.693 1.00 0.00 C ATOM 350 O CYS A 27 5.427 -6.056 -1.795 1.00 0.00 O ATOM 351 CB CYS A 27 2.756 -6.837 -3.634 1.00 0.00 C ATOM 352 SG CYS A 27 2.550 -8.420 -2.755 1.00 0.00 S ATOM 0 H CYS A 27 4.470 -5.035 -4.327 1.00 0.00 H new ATOM 0 HA CYS A 27 2.405 -5.235 -2.244 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.801 -6.552 -4.075 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.457 -6.979 -4.456 1.00 0.00 H new ATOM 357 N GLU A 28 3.660 -6.890 -0.680 1.00 0.00 N ATOM 358 CA GLU A 28 4.466 -7.455 0.396 1.00 0.00 C ATOM 359 C GLU A 28 4.551 -8.973 0.272 1.00 0.00 C ATOM 360 O GLU A 28 5.613 -9.564 0.467 1.00 0.00 O ATOM 361 CB GLU A 28 3.879 -7.075 1.757 1.00 0.00 C ATOM 362 CG GLU A 28 4.642 -7.659 2.934 1.00 0.00 C ATOM 363 CD GLU A 28 4.397 -6.900 4.223 1.00 0.00 C ATOM 364 OE1 GLU A 28 3.266 -6.973 4.748 1.00 0.00 O ATOM 365 OE2 GLU A 28 5.335 -6.233 4.707 1.00 0.00 O ATOM 0 H GLU A 28 2.657 -7.045 -0.582 1.00 0.00 H new ATOM 0 HA GLU A 28 5.472 -7.044 0.316 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.865 -5.989 1.847 1.00 0.00 H new ATOM 0 HB3 GLU A 28 2.843 -7.412 1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.351 -8.701 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.709 -7.652 2.710 1.00 0.00 H new ATOM 372 N MET A 29 3.424 -9.599 -0.052 1.00 0.00 N ATOM 373 CA MET A 29 3.371 -11.048 -0.202 1.00 0.00 C ATOM 374 C MET A 29 4.180 -11.499 -1.414 1.00 0.00 C ATOM 375 O MET A 29 5.291 -12.013 -1.276 1.00 0.00 O ATOM 376 CB MET A 29 1.921 -11.516 -0.339 1.00 0.00 C ATOM 377 CG MET A 29 1.044 -11.133 0.842 1.00 0.00 C ATOM 378 SD MET A 29 1.755 -11.629 2.423 1.00 0.00 S ATOM 379 CE MET A 29 0.511 -12.777 3.008 1.00 0.00 C ATOM 0 H MET A 29 2.536 -9.125 -0.216 1.00 0.00 H new ATOM 0 HA MET A 29 3.807 -11.497 0.691 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.496 -11.093 -1.249 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.907 -12.600 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.889 -10.054 0.840 1.00 0.00 H new ATOM 0 HG3 MET A 29 0.064 -11.596 0.727 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.808 -13.171 3.980 1.00 0.00 H new ATOM 0 HE2 MET A 29 -0.445 -12.261 3.102 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.411 -13.598 2.298 1.00 0.00 H new ATOM 389 N CYS A 30 3.617 -11.305 -2.601 1.00 0.00 N ATOM 390 CA CYS A 30 4.285 -11.692 -3.838 1.00 0.00 C ATOM 391 C CYS A 30 5.082 -10.525 -4.414 1.00 0.00 C ATOM 392 O CYS A 30 5.452 -10.533 -5.589 1.00 0.00 O ATOM 393 CB CYS A 30 3.260 -12.180 -4.864 1.00 0.00 C ATOM 394 SG CYS A 30 2.119 -10.886 -5.449 1.00 0.00 S ATOM 0 H CYS A 30 2.698 -10.882 -2.733 1.00 0.00 H new ATOM 0 HA CYS A 30 4.976 -12.504 -3.610 1.00 0.00 H new ATOM 0 HB2 CYS A 30 3.790 -12.597 -5.721 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.679 -12.990 -4.424 1.00 0.00 H new ATOM 399 N CYS A 31 5.343 -9.525 -3.579 1.00 0.00 N ATOM 400 CA CYS A 31 6.096 -8.351 -4.005 1.00 0.00 C ATOM 401 C CYS A 31 5.801 -8.015 -5.463 1.00 0.00 C ATOM 402 O CYS A 31 6.674 -7.539 -6.189 1.00 0.00 O ATOM 403 CB CYS A 31 7.595 -8.585 -3.815 1.00 0.00 C ATOM 404 SG CYS A 31 8.265 -9.932 -4.818 1.00 0.00 S ATOM 0 H CYS A 31 5.044 -9.504 -2.604 1.00 0.00 H new ATOM 0 HA CYS A 31 5.787 -7.507 -3.388 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.129 -7.666 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 31 7.788 -8.798 -2.764 1.00 0.00 H new ATOM 0 HG CYS A 31 7.308 -10.474 -5.511 1.00 0.00 H new ATOM 410 N ARG A 32 4.567 -8.269 -5.886 1.00 0.00 N ATOM 411 CA ARG A 32 4.158 -7.996 -7.259 1.00 0.00 C ATOM 412 C ARG A 32 3.853 -6.514 -7.451 1.00 0.00 C ATOM 413 O ARG A 32 2.948 -5.969 -6.820 1.00 0.00 O ATOM 414 CB ARG A 32 2.930 -8.832 -7.623 1.00 0.00 C ATOM 415 CG ARG A 32 2.395 -8.553 -9.018 1.00 0.00 C ATOM 416 CD ARG A 32 0.999 -9.128 -9.205 1.00 0.00 C ATOM 417 NE ARG A 32 0.536 -9.001 -10.584 1.00 0.00 N ATOM 418 CZ ARG A 32 1.062 -9.675 -11.601 1.00 0.00 C ATOM 419 NH1 ARG A 32 2.064 -10.518 -11.394 1.00 0.00 N ATOM 420 NH2 ARG A 32 0.585 -9.506 -12.828 1.00 0.00 N ATOM 0 H ARG A 32 3.833 -8.663 -5.298 1.00 0.00 H new ATOM 0 HA ARG A 32 4.983 -8.268 -7.918 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.185 -9.889 -7.545 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.141 -8.640 -6.895 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.373 -7.477 -9.192 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.069 -8.982 -9.760 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.998 -10.179 -8.918 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.304 -8.615 -8.540 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.233 -8.360 -10.777 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.433 -10.650 -10.452 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.466 -11.034 -12.176 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.186 -8.858 -12.991 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.989 -10.024 -13.608 1.00 0.00 H new ATOM 434 N ALA A 33 4.615 -5.867 -8.326 1.00 0.00 N ATOM 435 CA ALA A 33 4.426 -4.448 -8.603 1.00 0.00 C ATOM 436 C ALA A 33 2.944 -4.087 -8.629 1.00 0.00 C ATOM 437 O ALA A 33 2.101 -4.911 -8.985 1.00 0.00 O ATOM 438 CB ALA A 33 5.085 -4.075 -9.922 1.00 0.00 C ATOM 0 H ALA A 33 5.370 -6.303 -8.856 1.00 0.00 H new ATOM 0 HA ALA A 33 4.898 -3.880 -7.801 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.936 -3.013 -10.116 1.00 0.00 H new ATOM 0 HB2 ALA A 33 6.153 -4.288 -9.868 1.00 0.00 H new ATOM 0 HB3 ALA A 33 4.639 -4.657 -10.729 1.00 0.00 H new ATOM 444 N ARG A 34 2.634 -2.852 -8.249 1.00 0.00 N ATOM 445 CA ARG A 34 1.254 -2.383 -8.227 1.00 0.00 C ATOM 446 C ARG A 34 0.735 -2.154 -9.644 1.00 0.00 C ATOM 447 O ARG A 34 1.451 -1.674 -10.523 1.00 0.00 O ATOM 448 CB ARG A 34 1.145 -1.090 -7.417 1.00 0.00 C ATOM 449 CG ARG A 34 -0.243 -0.471 -7.443 1.00 0.00 C ATOM 450 CD ARG A 34 -0.181 1.040 -7.283 1.00 0.00 C ATOM 451 NE ARG A 34 0.368 1.694 -8.468 1.00 0.00 N ATOM 452 CZ ARG A 34 0.349 3.009 -8.658 1.00 0.00 C ATOM 453 NH1 ARG A 34 -0.190 3.806 -7.745 1.00 0.00 N ATOM 454 NH2 ARG A 34 0.869 3.529 -9.762 1.00 0.00 N ATOM 0 H ARG A 34 3.320 -2.158 -7.952 1.00 0.00 H new ATOM 0 HA ARG A 34 0.643 -3.152 -7.754 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.423 -1.294 -6.383 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.863 -0.367 -7.804 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.736 -0.719 -8.383 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -0.848 -0.898 -6.644 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.182 1.425 -7.087 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.431 1.288 -6.416 1.00 0.00 H new ATOM 0 HE ARG A 34 0.789 1.109 -9.190 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -0.591 3.410 -6.895 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.203 4.815 -7.893 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.284 2.919 -10.466 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.854 4.539 -9.906 1.00 0.00 H new ATOM 468 N PRO A 35 -0.539 -2.505 -9.872 1.00 0.00 N ATOM 469 CA PRO A 35 -1.182 -2.346 -11.180 1.00 0.00 C ATOM 470 C PRO A 35 -1.419 -0.883 -11.536 1.00 0.00 C ATOM 471 O PRO A 35 -2.028 -0.139 -10.767 1.00 0.00 O ATOM 472 CB PRO A 35 -2.516 -3.078 -11.010 1.00 0.00 C ATOM 473 CG PRO A 35 -2.792 -3.028 -9.547 1.00 0.00 C ATOM 474 CD PRO A 35 -1.451 -3.083 -8.870 1.00 0.00 C ATOM 0 HA PRO A 35 -0.564 -2.738 -11.988 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -3.309 -2.593 -11.579 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -2.451 -4.106 -11.366 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -3.326 -2.115 -9.282 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -3.419 -3.865 -9.239 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -1.445 -2.510 -7.943 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.171 -4.105 -8.614 1.00 0.00 H new ATOM 482 N GLU A 36 -0.934 -0.477 -12.705 1.00 0.00 N ATOM 483 CA GLU A 36 -1.093 0.899 -13.161 1.00 0.00 C ATOM 484 C GLU A 36 -2.564 1.305 -13.162 1.00 0.00 C ATOM 485 O GLU A 36 -2.937 2.327 -12.586 1.00 0.00 O ATOM 486 CB GLU A 36 -0.507 1.066 -14.565 1.00 0.00 C ATOM 487 CG GLU A 36 0.080 2.444 -14.819 1.00 0.00 C ATOM 488 CD GLU A 36 0.956 2.925 -13.679 1.00 0.00 C ATOM 489 OE1 GLU A 36 2.121 2.481 -13.599 1.00 0.00 O ATOM 490 OE2 GLU A 36 0.477 3.743 -12.866 1.00 0.00 O ATOM 0 H GLU A 36 -0.428 -1.081 -13.353 1.00 0.00 H new ATOM 0 HA GLU A 36 -0.554 1.548 -12.470 1.00 0.00 H new ATOM 0 HB2 GLU A 36 0.269 0.316 -14.717 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.287 0.871 -15.301 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.666 2.421 -15.738 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -0.730 3.156 -14.975 1.00 0.00 H new ATOM 497 N ALA A 37 -3.395 0.496 -13.812 1.00 0.00 N ATOM 498 CA ALA A 37 -4.825 0.770 -13.887 1.00 0.00 C ATOM 499 C ALA A 37 -5.324 1.435 -12.609 1.00 0.00 C ATOM 500 O ALA A 37 -5.984 2.473 -12.654 1.00 0.00 O ATOM 501 CB ALA A 37 -5.595 -0.516 -14.151 1.00 0.00 C ATOM 0 H ALA A 37 -3.102 -0.354 -14.294 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.995 1.459 -14.714 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -6.661 -0.297 -14.205 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -5.266 -0.950 -15.095 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.410 -1.223 -13.343 1.00 0.00 H new ATOM 507 N TYR A 38 -5.006 0.830 -11.470 1.00 0.00 N ATOM 508 CA TYR A 38 -5.425 1.362 -10.179 1.00 0.00 C ATOM 509 C TYR A 38 -5.207 2.870 -10.114 1.00 0.00 C ATOM 510 O TYR A 38 -4.427 3.428 -10.885 1.00 0.00 O ATOM 511 CB TYR A 38 -4.659 0.675 -9.047 1.00 0.00 C ATOM 512 CG TYR A 38 -4.953 1.251 -7.680 1.00 0.00 C ATOM 513 CD1 TYR A 38 -6.195 1.074 -7.083 1.00 0.00 C ATOM 514 CD2 TYR A 38 -3.988 1.970 -6.985 1.00 0.00 C ATOM 515 CE1 TYR A 38 -6.468 1.599 -5.834 1.00 0.00 C ATOM 516 CE2 TYR A 38 -4.252 2.497 -5.736 1.00 0.00 C ATOM 517 CZ TYR A 38 -5.493 2.309 -5.165 1.00 0.00 C ATOM 518 OH TYR A 38 -5.761 2.832 -3.921 1.00 0.00 O ATOM 0 H TYR A 38 -4.459 -0.029 -11.415 1.00 0.00 H new ATOM 0 HA TYR A 38 -6.490 1.162 -10.061 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.905 -0.387 -9.045 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -3.590 0.754 -9.243 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.960 0.517 -7.604 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.015 2.119 -7.429 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.439 1.454 -5.384 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -3.491 3.053 -5.209 1.00 0.00 H new ATOM 0 HH TYR A 38 -4.969 3.302 -3.586 1.00 0.00 H new ATOM 528 N GLN A 39 -5.901 3.523 -9.188 1.00 0.00 N ATOM 529 CA GLN A 39 -5.783 4.967 -9.022 1.00 0.00 C ATOM 530 C GLN A 39 -5.665 5.337 -7.547 1.00 0.00 C ATOM 531 O GLN A 39 -6.467 4.903 -6.721 1.00 0.00 O ATOM 532 CB GLN A 39 -6.990 5.673 -9.642 1.00 0.00 C ATOM 533 CG GLN A 39 -7.058 5.546 -11.155 1.00 0.00 C ATOM 534 CD GLN A 39 -8.470 5.685 -11.690 1.00 0.00 C ATOM 535 OE1 GLN A 39 -9.233 4.720 -11.717 1.00 0.00 O ATOM 536 NE2 GLN A 39 -8.824 6.891 -12.118 1.00 0.00 N ATOM 0 H GLN A 39 -6.551 3.076 -8.541 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.878 5.294 -9.534 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.902 5.262 -9.210 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -6.959 6.729 -9.375 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.425 6.309 -11.609 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.654 4.578 -11.453 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.158 7.663 -12.077 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.762 7.046 -12.488 1.00 0.00 H new ATOM 545 N VAL A 40 -4.658 6.143 -7.223 1.00 0.00 N ATOM 546 CA VAL A 40 -4.434 6.572 -5.848 1.00 0.00 C ATOM 547 C VAL A 40 -4.635 8.077 -5.703 1.00 0.00 C ATOM 548 O VAL A 40 -4.036 8.880 -6.418 1.00 0.00 O ATOM 549 CB VAL A 40 -3.017 6.206 -5.369 1.00 0.00 C ATOM 550 CG1 VAL A 40 -1.977 6.656 -6.384 1.00 0.00 C ATOM 551 CG2 VAL A 40 -2.742 6.819 -4.004 1.00 0.00 C ATOM 0 H VAL A 40 -3.985 6.512 -7.895 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.164 6.049 -5.230 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.952 5.122 -5.275 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.982 6.389 -6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.165 6.166 -7.339 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.038 7.737 -6.513 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -1.736 6.550 -3.680 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.825 7.904 -4.069 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.468 6.442 -3.283 1.00 0.00 H new ATOM 561 N PRO A 41 -5.499 8.469 -4.754 1.00 0.00 N ATOM 562 CA PRO A 41 -5.799 9.880 -4.492 1.00 0.00 C ATOM 563 C PRO A 41 -4.621 10.615 -3.861 1.00 0.00 C ATOM 564 O PRO A 41 -4.203 10.298 -2.749 1.00 0.00 O ATOM 565 CB PRO A 41 -6.975 9.817 -3.514 1.00 0.00 C ATOM 566 CG PRO A 41 -6.836 8.496 -2.839 1.00 0.00 C ATOM 567 CD PRO A 41 -6.249 7.566 -3.865 1.00 0.00 C ATOM 0 HA PRO A 41 -6.018 10.427 -5.409 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -6.936 10.635 -2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -7.929 9.897 -4.036 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -6.189 8.571 -1.965 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -7.803 8.132 -2.490 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.598 6.821 -3.407 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.024 7.023 -4.405 1.00 0.00 H new ATOM 575 N ALA A 42 -4.091 11.599 -4.580 1.00 0.00 N ATOM 576 CA ALA A 42 -2.963 12.381 -4.090 1.00 0.00 C ATOM 577 C ALA A 42 -3.307 13.079 -2.778 1.00 0.00 C ATOM 578 O ALA A 42 -2.487 13.139 -1.862 1.00 0.00 O ATOM 579 CB ALA A 42 -2.533 13.400 -5.135 1.00 0.00 C ATOM 0 H ALA A 42 -4.425 11.873 -5.504 1.00 0.00 H new ATOM 0 HA ALA A 42 -2.134 11.698 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.690 13.977 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.237 12.883 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.364 14.072 -5.352 1.00 0.00 H new ATOM 585 N SER A 43 -4.525 13.605 -2.695 1.00 0.00 N ATOM 586 CA SER A 43 -4.976 14.303 -1.497 1.00 0.00 C ATOM 587 C SER A 43 -5.381 13.311 -0.411 1.00 0.00 C ATOM 588 O SER A 43 -6.457 13.423 0.177 1.00 0.00 O ATOM 589 CB SER A 43 -6.153 15.222 -1.829 1.00 0.00 C ATOM 590 OG SER A 43 -6.323 16.214 -0.831 1.00 0.00 O ATOM 0 H SER A 43 -5.217 13.561 -3.443 1.00 0.00 H new ATOM 0 HA SER A 43 -4.148 14.906 -1.124 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.985 15.698 -2.795 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.065 14.632 -1.919 1.00 0.00 H new ATOM 0 HG SER A 43 -6.476 15.783 0.036 1.00 0.00 H new ATOM 596 N TYR A 44 -4.512 12.341 -0.150 1.00 0.00 N ATOM 597 CA TYR A 44 -4.779 11.328 0.863 1.00 0.00 C ATOM 598 C TYR A 44 -3.602 11.195 1.825 1.00 0.00 C ATOM 599 O TYR A 44 -3.253 10.093 2.247 1.00 0.00 O ATOM 600 CB TYR A 44 -5.065 9.979 0.202 1.00 0.00 C ATOM 601 CG TYR A 44 -5.575 8.929 1.163 1.00 0.00 C ATOM 602 CD1 TYR A 44 -6.861 9.001 1.683 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.771 7.864 1.551 1.00 0.00 C ATOM 604 CE1 TYR A 44 -7.331 8.045 2.562 1.00 0.00 C ATOM 605 CE2 TYR A 44 -5.233 6.902 2.428 1.00 0.00 C ATOM 606 CZ TYR A 44 -6.513 6.997 2.931 1.00 0.00 C ATOM 607 OH TYR A 44 -6.978 6.042 3.806 1.00 0.00 O ATOM 0 H TYR A 44 -3.616 12.235 -0.626 1.00 0.00 H new ATOM 0 HA TYR A 44 -5.655 11.641 1.430 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.799 10.121 -0.591 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -4.153 9.615 -0.270 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -7.505 9.819 1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.767 7.787 1.160 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -8.333 8.117 2.958 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.595 6.080 2.718 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.279 5.373 3.962 1.00 0.00 H new ATOM 617 N GLN A 45 -2.995 12.328 2.167 1.00 0.00 N ATOM 618 CA GLN A 45 -1.858 12.339 3.079 1.00 0.00 C ATOM 619 C GLN A 45 -2.324 12.392 4.530 1.00 0.00 C ATOM 620 O GLN A 45 -3.272 13.096 4.878 1.00 0.00 O ATOM 621 CB GLN A 45 -0.949 13.533 2.779 1.00 0.00 C ATOM 622 CG GLN A 45 0.480 13.345 3.262 1.00 0.00 C ATOM 623 CD GLN A 45 1.414 14.426 2.754 1.00 0.00 C ATOM 624 OE1 GLN A 45 1.057 15.206 1.870 1.00 0.00 O ATOM 625 NE2 GLN A 45 2.619 14.477 3.310 1.00 0.00 N ATOM 0 H GLN A 45 -3.272 13.249 1.826 1.00 0.00 H new ATOM 0 HA GLN A 45 -1.296 11.417 2.931 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -0.940 13.711 1.704 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.368 14.424 3.246 1.00 0.00 H new ATOM 0 HG2 GLN A 45 0.494 13.341 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.845 12.371 2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.873 13.811 4.039 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.291 15.182 3.008 1.00 0.00 H new ATOM 634 N PRO A 46 -1.643 11.629 5.399 1.00 0.00 N ATOM 635 CA PRO A 46 -1.970 11.572 6.827 1.00 0.00 C ATOM 636 C PRO A 46 -1.632 12.871 7.551 1.00 0.00 C ATOM 637 O PRO A 46 -1.242 13.857 6.927 1.00 0.00 O ATOM 638 CB PRO A 46 -1.096 10.427 7.345 1.00 0.00 C ATOM 639 CG PRO A 46 0.050 10.366 6.394 1.00 0.00 C ATOM 640 CD PRO A 46 -0.502 10.765 5.054 1.00 0.00 C ATOM 0 HA PRO A 46 -3.036 11.422 6.996 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -0.756 10.618 8.363 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -1.646 9.486 7.363 1.00 0.00 H new ATOM 0 HG2 PRO A 46 0.850 11.039 6.703 1.00 0.00 H new ATOM 0 HG3 PRO A 46 0.474 9.363 6.358 1.00 0.00 H new ATOM 0 HD2 PRO A 46 0.238 11.297 4.456 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -0.816 9.897 4.474 1.00 0.00 H new ATOM 648 N SER A 47 -1.785 12.863 8.872 1.00 0.00 N ATOM 649 CA SER A 47 -1.499 14.042 9.681 1.00 0.00 C ATOM 650 C SER A 47 -0.014 14.118 10.025 1.00 0.00 C ATOM 651 O SER A 47 0.360 14.540 11.118 1.00 0.00 O ATOM 652 CB SER A 47 -2.331 14.020 10.964 1.00 0.00 C ATOM 653 OG SER A 47 -2.134 12.813 11.679 1.00 0.00 O ATOM 0 H SER A 47 -2.105 12.054 9.404 1.00 0.00 H new ATOM 0 HA SER A 47 -1.765 14.925 9.099 1.00 0.00 H new ATOM 0 HB2 SER A 47 -2.058 14.867 11.593 1.00 0.00 H new ATOM 0 HB3 SER A 47 -3.387 14.133 10.718 1.00 0.00 H new ATOM 0 HG SER A 47 -2.675 12.825 12.496 1.00 0.00 H new ATOM 659 N GLY A 48 0.827 13.704 9.082 1.00 0.00 N ATOM 660 CA GLY A 48 2.261 13.732 9.304 1.00 0.00 C ATOM 661 C GLY A 48 2.634 13.392 10.733 1.00 0.00 C ATOM 662 O GLY A 48 2.984 14.262 11.531 1.00 0.00 O ATOM 0 H GLY A 48 0.541 13.350 8.169 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.744 13.026 8.628 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.644 14.722 9.058 1.00 0.00 H new ATOM 666 N PRO A 49 2.558 12.097 11.076 1.00 0.00 N ATOM 667 CA PRO A 49 2.886 11.614 12.421 1.00 0.00 C ATOM 668 C PRO A 49 4.377 11.708 12.724 1.00 0.00 C ATOM 669 O PRO A 49 4.773 12.088 13.825 1.00 0.00 O ATOM 670 CB PRO A 49 2.438 10.150 12.391 1.00 0.00 C ATOM 671 CG PRO A 49 2.498 9.765 10.953 1.00 0.00 C ATOM 672 CD PRO A 49 2.148 11.005 10.177 1.00 0.00 C ATOM 0 HA PRO A 49 2.401 12.207 13.196 1.00 0.00 H new ATOM 0 HB2 PRO A 49 3.093 9.523 12.996 1.00 0.00 H new ATOM 0 HB3 PRO A 49 1.430 10.036 12.790 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.492 9.405 10.686 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.798 8.958 10.736 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.679 11.047 9.226 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.083 11.050 9.950 1.00 0.00 H new ATOM 680 N SER A 50 5.200 11.360 11.739 1.00 0.00 N ATOM 681 CA SER A 50 6.648 11.403 11.902 1.00 0.00 C ATOM 682 C SER A 50 7.245 12.585 11.145 1.00 0.00 C ATOM 683 O SER A 50 6.732 12.992 10.103 1.00 0.00 O ATOM 684 CB SER A 50 7.276 10.097 11.410 1.00 0.00 C ATOM 685 OG SER A 50 8.650 10.032 11.752 1.00 0.00 O ATOM 0 H SER A 50 4.888 11.045 10.820 1.00 0.00 H new ATOM 0 HA SER A 50 6.867 11.526 12.963 1.00 0.00 H new ATOM 0 HB2 SER A 50 6.749 9.249 11.847 1.00 0.00 H new ATOM 0 HB3 SER A 50 7.163 10.020 10.329 1.00 0.00 H new ATOM 0 HG SER A 50 9.028 9.188 11.428 1.00 0.00 H new ATOM 691 N SER A 51 8.333 13.132 11.678 1.00 0.00 N ATOM 692 CA SER A 51 9.000 14.270 11.056 1.00 0.00 C ATOM 693 C SER A 51 10.260 13.826 10.320 1.00 0.00 C ATOM 694 O SER A 51 11.281 13.528 10.938 1.00 0.00 O ATOM 695 CB SER A 51 9.354 15.320 12.111 1.00 0.00 C ATOM 696 OG SER A 51 9.706 16.552 11.506 1.00 0.00 O ATOM 0 H SER A 51 8.771 12.805 12.539 1.00 0.00 H new ATOM 0 HA SER A 51 8.314 14.710 10.332 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.506 15.469 12.779 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.182 14.961 12.722 1.00 0.00 H new ATOM 0 HG SER A 51 9.926 17.207 12.201 1.00 0.00 H new ATOM 702 N GLY A 52 10.180 13.785 8.993 1.00 0.00 N ATOM 703 CA GLY A 52 11.320 13.376 8.193 1.00 0.00 C ATOM 704 C GLY A 52 11.258 11.913 7.801 1.00 0.00 C ATOM 705 O GLY A 52 12.302 11.321 7.531 1.00 0.00 O ATOM 0 H GLY A 52 9.346 14.028 8.458 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.367 13.989 7.293 1.00 0.00 H new ATOM 0 HA3 GLY A 52 12.237 13.561 8.752 1.00 0.00 H new TER 709 GLY A 52 HETATM 710 ZN ZN A 401 1.061 -9.565 -3.982 1.00 0.00 ZN