USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 MET CE :methyl 176:sc= 0 (180deg=-0.0232) USER MOD Single : A 1 MET N :NH3+ -106:sc= 0.136 (180deg=-0.0787) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.021 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 97:sc= 1.27 USER MOD Single : A 25 THR OG1 : rot 158:sc= 0.201 USER MOD Single : A 30 LYS NZ :NH3+ -111:sc= -0.398 (180deg=-1.27!) USER MOD Single : A 34 SER OG : rot 115:sc= -0.116 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0858 USER MOD Single : A 39 GLN : amide:sc= 0.811 K(o=0.81,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -21.293 4.624 1.568 1.00 0.00 N ATOM 2 CA MET A 1 -20.557 4.354 0.310 1.00 0.00 C ATOM 3 C MET A 1 -19.948 2.966 0.363 1.00 0.00 C ATOM 4 O MET A 1 -19.765 2.414 1.445 1.00 0.00 O ATOM 5 CB MET A 1 -19.457 5.399 0.103 1.00 0.00 C ATOM 6 CG MET A 1 -19.985 6.764 -0.310 1.00 0.00 C ATOM 7 SD MET A 1 -18.768 8.075 -0.093 1.00 0.00 S ATOM 8 CE MET A 1 -17.534 7.607 -1.305 1.00 0.00 C ATOM 0 H1 MET A 1 -22.316 4.574 1.389 1.00 0.00 H new ATOM 0 H2 MET A 1 -21.031 3.915 2.282 1.00 0.00 H new ATOM 0 H3 MET A 1 -21.049 5.573 1.916 1.00 0.00 H new ATOM 0 HA MET A 1 -21.254 4.411 -0.526 1.00 0.00 H new ATOM 0 HB2 MET A 1 -18.888 5.503 1.027 1.00 0.00 H new ATOM 0 HB3 MET A 1 -18.765 5.040 -0.659 1.00 0.00 H new ATOM 0 HG2 MET A 1 -20.293 6.729 -1.355 1.00 0.00 H new ATOM 0 HG3 MET A 1 -20.874 6.998 0.276 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.751 8.364 -1.338 1.00 0.00 H new ATOM 0 HE2 MET A 1 -17.099 6.647 -1.029 1.00 0.00 H new ATOM 0 HE3 MET A 1 -18.001 7.525 -2.287 1.00 0.00 H new ATOM 20 N THR A 2 -19.658 2.404 -0.799 1.00 0.00 N ATOM 21 CA THR A 2 -19.073 1.078 -0.887 1.00 0.00 C ATOM 22 C THR A 2 -17.578 1.119 -0.583 1.00 0.00 C ATOM 23 O THR A 2 -16.820 1.815 -1.260 1.00 0.00 O ATOM 24 CB THR A 2 -19.293 0.491 -2.290 1.00 0.00 C ATOM 25 OG1 THR A 2 -20.428 1.126 -2.898 1.00 0.00 O ATOM 26 CG2 THR A 2 -19.518 -1.012 -2.224 1.00 0.00 C ATOM 0 H THR A 2 -19.820 2.851 -1.701 1.00 0.00 H new ATOM 0 HA THR A 2 -19.564 0.446 -0.147 1.00 0.00 H new ATOM 0 HB THR A 2 -18.400 0.675 -2.888 1.00 0.00 H new ATOM 0 HG1 THR A 2 -20.570 0.755 -3.794 1.00 0.00 H new ATOM 0 HG21 THR A 2 -19.671 -1.402 -3.230 1.00 0.00 H new ATOM 0 HG22 THR A 2 -18.646 -1.491 -1.778 1.00 0.00 H new ATOM 0 HG23 THR A 2 -20.398 -1.222 -1.616 1.00 0.00 H new ATOM 34 N PRO A 3 -17.137 0.390 0.451 1.00 0.00 N ATOM 35 CA PRO A 3 -15.733 0.336 0.842 1.00 0.00 C ATOM 36 C PRO A 3 -14.927 -0.571 -0.082 1.00 0.00 C ATOM 37 O PRO A 3 -14.575 -1.691 0.286 1.00 0.00 O ATOM 38 CB PRO A 3 -15.764 -0.236 2.271 1.00 0.00 C ATOM 39 CG PRO A 3 -17.211 -0.384 2.628 1.00 0.00 C ATOM 40 CD PRO A 3 -17.965 -0.438 1.332 1.00 0.00 C ATOM 0 HA PRO A 3 -15.255 1.314 0.785 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -15.251 -1.197 2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -15.257 0.430 2.969 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -17.376 -1.290 3.211 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -17.548 0.454 3.238 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -18.060 -1.458 0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -18.975 -0.040 1.433 1.00 0.00 H new ATOM 48 N PHE A 4 -14.643 -0.077 -1.283 1.00 0.00 N ATOM 49 CA PHE A 4 -13.883 -0.833 -2.279 1.00 0.00 C ATOM 50 C PHE A 4 -12.514 -1.245 -1.743 1.00 0.00 C ATOM 51 O PHE A 4 -12.006 -2.315 -2.073 1.00 0.00 O ATOM 52 CB PHE A 4 -13.711 -0.010 -3.558 1.00 0.00 C ATOM 53 CG PHE A 4 -15.007 0.310 -4.250 1.00 0.00 C ATOM 54 CD1 PHE A 4 -15.752 -0.693 -4.851 1.00 0.00 C ATOM 55 CD2 PHE A 4 -15.478 1.612 -4.300 1.00 0.00 C ATOM 56 CE1 PHE A 4 -16.943 -0.402 -5.489 1.00 0.00 C ATOM 57 CE2 PHE A 4 -16.668 1.908 -4.936 1.00 0.00 C ATOM 58 CZ PHE A 4 -17.402 0.900 -5.531 1.00 0.00 C ATOM 0 H PHE A 4 -14.929 0.851 -1.594 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.448 -1.738 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.200 0.921 -3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -13.067 -0.556 -4.247 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.398 -1.713 -4.820 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -14.909 2.404 -3.837 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -17.514 -1.192 -5.954 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -17.024 2.927 -4.968 1.00 0.00 H new ATOM 0 HZ PHE A 4 -18.333 1.130 -6.028 1.00 0.00 H new ATOM 68 N TRP A 5 -11.934 -0.404 -0.893 1.00 0.00 N ATOM 69 CA TRP A 5 -10.622 -0.680 -0.315 1.00 0.00 C ATOM 70 C TRP A 5 -10.694 -1.788 0.735 1.00 0.00 C ATOM 71 O TRP A 5 -9.673 -2.203 1.280 1.00 0.00 O ATOM 72 CB TRP A 5 -10.033 0.587 0.309 1.00 0.00 C ATOM 73 CG TRP A 5 -9.726 1.660 -0.693 1.00 0.00 C ATOM 74 CD1 TRP A 5 -10.131 2.963 -0.646 1.00 0.00 C ATOM 75 CD2 TRP A 5 -8.952 1.523 -1.892 1.00 0.00 C ATOM 76 NE1 TRP A 5 -9.652 3.646 -1.737 1.00 0.00 N ATOM 77 CE2 TRP A 5 -8.927 2.783 -2.517 1.00 0.00 C ATOM 78 CE3 TRP A 5 -8.276 0.459 -2.496 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -8.253 3.007 -3.716 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -7.608 0.681 -3.686 1.00 0.00 C ATOM 81 CH2 TRP A 5 -7.601 1.947 -4.284 1.00 0.00 C ATOM 0 H TRP A 5 -12.352 0.475 -0.588 1.00 0.00 H new ATOM 0 HA TRP A 5 -9.973 -1.018 -1.123 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -10.734 0.979 1.046 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -9.119 0.328 0.844 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -10.739 3.394 0.135 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -9.810 4.634 -1.935 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -8.276 -0.520 -2.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -8.246 3.982 -4.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.084 -0.135 -4.162 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -7.070 2.090 -5.213 1.00 0.00 H new ATOM 92 N ARG A 6 -11.902 -2.252 1.024 1.00 0.00 N ATOM 93 CA ARG A 6 -12.100 -3.314 1.999 1.00 0.00 C ATOM 94 C ARG A 6 -12.830 -4.488 1.363 1.00 0.00 C ATOM 95 O ARG A 6 -13.254 -5.415 2.052 1.00 0.00 O ATOM 96 CB ARG A 6 -12.888 -2.802 3.205 1.00 0.00 C ATOM 97 CG ARG A 6 -12.019 -2.180 4.285 1.00 0.00 C ATOM 98 CD ARG A 6 -12.797 -1.988 5.578 1.00 0.00 C ATOM 99 NE ARG A 6 -13.386 -3.242 6.054 1.00 0.00 N ATOM 100 CZ ARG A 6 -14.217 -3.332 7.095 1.00 0.00 C ATOM 101 NH1 ARG A 6 -14.546 -2.242 7.785 1.00 0.00 N ATOM 102 NH2 ARG A 6 -14.717 -4.514 7.445 1.00 0.00 N ATOM 0 H ARG A 6 -12.761 -1.908 0.595 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.120 -3.648 2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.614 -2.063 2.866 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -13.452 -3.629 3.637 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.154 -2.816 4.470 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.639 -1.218 3.940 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -12.134 -1.585 6.344 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -13.586 -1.253 5.421 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.146 -4.101 5.559 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.163 -1.335 7.519 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.181 -2.314 8.580 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.465 -5.350 6.918 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.352 -4.584 8.240 1.00 0.00 H new ATOM 116 N GLY A 7 -12.970 -4.441 0.045 1.00 0.00 N ATOM 117 CA GLY A 7 -13.649 -5.502 -0.672 1.00 0.00 C ATOM 118 C GLY A 7 -12.666 -6.477 -1.278 1.00 0.00 C ATOM 119 O GLY A 7 -12.782 -6.850 -2.444 1.00 0.00 O ATOM 0 H GLY A 7 -12.623 -3.683 -0.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -14.317 -6.032 0.007 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.269 -5.072 -1.459 1.00 0.00 H new ATOM 123 N VAL A 8 -11.697 -6.888 -0.479 1.00 0.00 N ATOM 124 CA VAL A 8 -10.674 -7.811 -0.926 1.00 0.00 C ATOM 125 C VAL A 8 -10.264 -8.726 0.222 1.00 0.00 C ATOM 126 O VAL A 8 -10.564 -8.452 1.382 1.00 0.00 O ATOM 127 CB VAL A 8 -9.441 -7.048 -1.469 1.00 0.00 C ATOM 128 CG1 VAL A 8 -8.660 -6.390 -0.341 1.00 0.00 C ATOM 129 CG2 VAL A 8 -8.542 -7.958 -2.297 1.00 0.00 C ATOM 0 H VAL A 8 -11.599 -6.592 0.492 1.00 0.00 H new ATOM 0 HA VAL A 8 -11.083 -8.415 -1.736 1.00 0.00 H new ATOM 0 HB VAL A 8 -9.809 -6.260 -2.126 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -7.800 -5.862 -0.753 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -9.303 -5.683 0.183 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.316 -7.153 0.357 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -7.687 -7.390 -2.662 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -8.191 -8.784 -1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -9.104 -8.352 -3.144 1.00 0.00 H new ATOM 139 N SER A 9 -9.586 -9.810 -0.110 1.00 0.00 N ATOM 140 CA SER A 9 -9.134 -10.770 0.886 1.00 0.00 C ATOM 141 C SER A 9 -7.708 -10.465 1.321 1.00 0.00 C ATOM 142 O SER A 9 -7.006 -11.319 1.862 1.00 0.00 O ATOM 143 CB SER A 9 -9.206 -12.173 0.307 1.00 0.00 C ATOM 144 OG SER A 9 -10.380 -12.334 -0.476 1.00 0.00 O ATOM 0 H SER A 9 -9.334 -10.050 -1.069 1.00 0.00 H new ATOM 0 HA SER A 9 -9.783 -10.699 1.759 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.325 -12.364 -0.306 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.198 -12.906 1.114 1.00 0.00 H new ATOM 0 HG SER A 9 -10.407 -13.243 -0.841 1.00 0.00 H new ATOM 150 N LEU A 10 -7.298 -9.243 1.071 1.00 0.00 N ATOM 151 CA LEU A 10 -5.974 -8.782 1.411 1.00 0.00 C ATOM 152 C LEU A 10 -6.072 -7.593 2.354 1.00 0.00 C ATOM 153 O LEU A 10 -7.131 -7.312 2.912 1.00 0.00 O ATOM 154 CB LEU A 10 -5.209 -8.387 0.143 1.00 0.00 C ATOM 155 CG LEU A 10 -4.959 -9.519 -0.854 1.00 0.00 C ATOM 156 CD1 LEU A 10 -4.312 -8.973 -2.114 1.00 0.00 C ATOM 157 CD2 LEU A 10 -4.086 -10.598 -0.231 1.00 0.00 C ATOM 0 H LEU A 10 -7.880 -8.536 0.622 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.433 -9.588 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.763 -7.596 -0.363 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.248 -7.965 0.436 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.917 -9.966 -1.119 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.139 -9.788 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.971 -8.234 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.361 -8.504 -1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.919 -11.395 -0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.128 -10.167 0.061 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.584 -11.006 0.649 1.00 0.00 H new ATOM 169 N ARG A 11 -4.970 -6.897 2.507 1.00 0.00 N ATOM 170 CA ARG A 11 -4.903 -5.737 3.384 1.00 0.00 C ATOM 171 C ARG A 11 -5.236 -4.460 2.629 1.00 0.00 C ATOM 172 O ARG A 11 -4.835 -4.284 1.479 1.00 0.00 O ATOM 173 CB ARG A 11 -3.514 -5.628 4.009 1.00 0.00 C ATOM 174 CG ARG A 11 -3.175 -6.798 4.908 1.00 0.00 C ATOM 175 CD ARG A 11 -1.720 -6.764 5.341 1.00 0.00 C ATOM 176 NE ARG A 11 -1.250 -8.080 5.772 1.00 0.00 N ATOM 177 CZ ARG A 11 -1.240 -8.501 7.034 1.00 0.00 C ATOM 178 NH1 ARG A 11 -1.679 -7.715 8.013 1.00 0.00 N ATOM 179 NH2 ARG A 11 -0.790 -9.715 7.307 1.00 0.00 N ATOM 0 H ARG A 11 -4.094 -7.113 2.032 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.642 -5.868 4.175 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.769 -5.559 3.216 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.453 -4.705 4.585 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.818 -6.780 5.788 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -3.378 -7.732 4.384 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.103 -6.411 4.515 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.600 -6.050 6.156 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.906 -8.719 5.056 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.027 -6.780 7.799 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.667 -8.047 8.977 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.456 -10.316 6.554 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.777 -10.049 8.271 1.00 0.00 H new ATOM 193 N PRO A 12 -5.975 -3.550 3.276 1.00 0.00 N ATOM 194 CA PRO A 12 -6.363 -2.277 2.674 1.00 0.00 C ATOM 195 C PRO A 12 -5.194 -1.298 2.645 1.00 0.00 C ATOM 196 O PRO A 12 -4.241 -1.448 3.407 1.00 0.00 O ATOM 197 CB PRO A 12 -7.473 -1.771 3.596 1.00 0.00 C ATOM 198 CG PRO A 12 -7.195 -2.396 4.922 1.00 0.00 C ATOM 199 CD PRO A 12 -6.478 -3.695 4.654 1.00 0.00 C ATOM 0 HA PRO A 12 -6.682 -2.382 1.637 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.463 -0.683 3.664 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.456 -2.059 3.223 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.583 -1.737 5.538 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.122 -2.572 5.467 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.664 -3.854 5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.151 -4.548 4.745 1.00 0.00 H new ATOM 207 N ILE A 13 -5.274 -0.292 1.776 1.00 0.00 N ATOM 208 CA ILE A 13 -4.204 0.701 1.642 1.00 0.00 C ATOM 209 C ILE A 13 -3.894 1.364 2.980 1.00 0.00 C ATOM 210 O ILE A 13 -2.737 1.608 3.322 1.00 0.00 O ATOM 211 CB ILE A 13 -4.553 1.776 0.580 1.00 0.00 C ATOM 212 CG1 ILE A 13 -5.377 2.929 1.167 1.00 0.00 C ATOM 213 CG2 ILE A 13 -5.319 1.130 -0.556 1.00 0.00 C ATOM 214 CD1 ILE A 13 -5.568 4.090 0.214 1.00 0.00 C ATOM 0 H ILE A 13 -6.068 -0.141 1.153 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.315 0.168 1.306 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.616 2.198 0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.355 2.550 1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.887 3.290 2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.565 1.884 -1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.706 0.353 -1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.238 0.688 -0.170 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.160 4.866 0.700 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.596 4.496 -0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.086 3.745 -0.681 1.00 0.00 H new ATOM 226 N GLY A 14 -4.936 1.616 3.745 1.00 0.00 N ATOM 227 CA GLY A 14 -4.777 2.244 5.041 1.00 0.00 C ATOM 228 C GLY A 14 -4.352 1.272 6.129 1.00 0.00 C ATOM 229 O GLY A 14 -4.820 1.366 7.261 1.00 0.00 O ATOM 0 H GLY A 14 -5.900 1.396 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.036 3.039 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.718 2.712 5.329 1.00 0.00 H new ATOM 233 N ALA A 15 -3.445 0.354 5.806 1.00 0.00 N ATOM 234 CA ALA A 15 -2.983 -0.626 6.784 1.00 0.00 C ATOM 235 C ALA A 15 -1.482 -0.868 6.683 1.00 0.00 C ATOM 236 O ALA A 15 -0.784 -0.233 5.882 1.00 0.00 O ATOM 237 CB ALA A 15 -3.729 -1.939 6.613 1.00 0.00 C ATOM 0 H ALA A 15 -3.019 0.268 4.883 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.190 -0.217 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.372 -2.659 7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.797 -1.772 6.756 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.554 -2.329 5.610 1.00 0.00 H new ATOM 243 N SER A 16 -0.997 -1.781 7.518 1.00 0.00 N ATOM 244 CA SER A 16 0.411 -2.141 7.543 1.00 0.00 C ATOM 245 C SER A 16 0.683 -3.241 6.524 1.00 0.00 C ATOM 246 O SER A 16 -0.235 -3.944 6.105 1.00 0.00 O ATOM 247 CB SER A 16 0.816 -2.597 8.945 1.00 0.00 C ATOM 248 OG SER A 16 0.639 -1.555 9.891 1.00 0.00 O ATOM 0 H SER A 16 -1.569 -2.289 8.193 1.00 0.00 H new ATOM 0 HA SER A 16 1.006 -1.266 7.281 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.220 -3.462 9.236 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.858 -2.915 8.940 1.00 0.00 H new ATOM 0 HG SER A 16 0.903 -1.872 10.780 1.00 0.00 H new ATOM 254 N CYS A 17 1.942 -3.407 6.149 1.00 0.00 N ATOM 255 CA CYS A 17 2.307 -4.396 5.151 1.00 0.00 C ATOM 256 C CYS A 17 3.544 -5.196 5.551 1.00 0.00 C ATOM 257 O CYS A 17 4.270 -4.842 6.485 1.00 0.00 O ATOM 258 CB CYS A 17 2.563 -3.674 3.828 1.00 0.00 C ATOM 259 SG CYS A 17 3.148 -4.719 2.466 1.00 0.00 S ATOM 0 H CYS A 17 2.726 -2.870 6.521 1.00 0.00 H new ATOM 0 HA CYS A 17 1.486 -5.107 5.056 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.640 -3.185 3.517 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.298 -2.887 4.000 1.00 0.00 H new ATOM 264 N ARG A 18 3.734 -6.297 4.839 1.00 0.00 N ATOM 265 CA ARG A 18 4.872 -7.197 5.013 1.00 0.00 C ATOM 266 C ARG A 18 5.434 -7.565 3.638 1.00 0.00 C ATOM 267 O ARG A 18 6.630 -7.794 3.480 1.00 0.00 O ATOM 268 CB ARG A 18 4.460 -8.478 5.744 1.00 0.00 C ATOM 269 CG ARG A 18 3.837 -8.253 7.110 1.00 0.00 C ATOM 270 CD ARG A 18 3.238 -9.540 7.658 1.00 0.00 C ATOM 271 NE ARG A 18 4.259 -10.552 7.944 1.00 0.00 N ATOM 272 CZ ARG A 18 4.434 -11.663 7.220 1.00 0.00 C ATOM 273 NH1 ARG A 18 3.710 -11.878 6.127 1.00 0.00 N ATOM 274 NH2 ARG A 18 5.359 -12.549 7.580 1.00 0.00 N ATOM 0 H ARG A 18 3.090 -6.599 4.108 1.00 0.00 H new ATOM 0 HA ARG A 18 5.626 -6.686 5.612 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.751 -9.024 5.121 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.338 -9.113 5.860 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.592 -7.877 7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 18 3.062 -7.489 7.039 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.682 -9.320 8.570 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.524 -9.941 6.939 1.00 0.00 H new ATOM 0 HE ARG A 18 4.873 -10.400 8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.014 -11.193 5.834 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.851 -12.728 5.581 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.933 -12.380 8.406 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.494 -13.397 7.030 1.00 0.00 H new ATOM 288 N ASP A 19 4.534 -7.612 2.658 1.00 0.00 N ATOM 289 CA ASP A 19 4.853 -7.936 1.271 1.00 0.00 C ATOM 290 C ASP A 19 3.827 -7.233 0.396 1.00 0.00 C ATOM 291 O ASP A 19 2.663 -7.138 0.794 1.00 0.00 O ATOM 292 CB ASP A 19 4.790 -9.451 1.031 1.00 0.00 C ATOM 293 CG ASP A 19 5.193 -9.848 -0.381 1.00 0.00 C ATOM 294 OD1 ASP A 19 4.382 -9.652 -1.316 1.00 0.00 O ATOM 295 OD2 ASP A 19 6.309 -10.371 -0.556 1.00 0.00 O ATOM 0 H ASP A 19 3.543 -7.422 2.810 1.00 0.00 H new ATOM 0 HA ASP A 19 5.865 -7.608 1.034 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.444 -9.953 1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.777 -9.802 1.226 1.00 0.00 H new ATOM 300 N ASP A 20 4.230 -6.745 -0.771 1.00 0.00 N ATOM 301 CA ASP A 20 3.305 -6.029 -1.652 1.00 0.00 C ATOM 302 C ASP A 20 2.055 -6.854 -1.932 1.00 0.00 C ATOM 303 O ASP A 20 0.942 -6.329 -1.952 1.00 0.00 O ATOM 304 CB ASP A 20 3.951 -5.682 -2.994 1.00 0.00 C ATOM 305 CG ASP A 20 5.318 -5.048 -2.852 1.00 0.00 C ATOM 306 OD1 ASP A 20 6.305 -5.793 -2.708 1.00 0.00 O ATOM 307 OD2 ASP A 20 5.399 -3.801 -2.881 1.00 0.00 O ATOM 0 H ASP A 20 5.181 -6.829 -1.130 1.00 0.00 H new ATOM 0 HA ASP A 20 3.038 -5.112 -1.127 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.039 -6.589 -3.593 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.297 -5.002 -3.539 1.00 0.00 H new ATOM 312 N SER A 21 2.248 -8.156 -2.105 1.00 0.00 N ATOM 313 CA SER A 21 1.161 -9.077 -2.426 1.00 0.00 C ATOM 314 C SER A 21 0.125 -9.175 -1.303 1.00 0.00 C ATOM 315 O SER A 21 -0.997 -9.625 -1.529 1.00 0.00 O ATOM 316 CB SER A 21 1.739 -10.457 -2.735 1.00 0.00 C ATOM 317 OG SER A 21 2.976 -10.339 -3.421 1.00 0.00 O ATOM 0 H SER A 21 3.161 -8.604 -2.027 1.00 0.00 H new ATOM 0 HA SER A 21 0.642 -8.685 -3.301 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.883 -11.013 -1.808 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.034 -11.025 -3.341 1.00 0.00 H new ATOM 0 HG SER A 21 3.714 -10.409 -2.780 1.00 0.00 H new ATOM 323 N GLU A 22 0.495 -8.749 -0.101 1.00 0.00 N ATOM 324 CA GLU A 22 -0.420 -8.795 1.033 1.00 0.00 C ATOM 325 C GLU A 22 -1.365 -7.597 1.012 1.00 0.00 C ATOM 326 O GLU A 22 -2.375 -7.577 1.715 1.00 0.00 O ATOM 327 CB GLU A 22 0.352 -8.816 2.354 1.00 0.00 C ATOM 328 CG GLU A 22 0.857 -10.194 2.748 1.00 0.00 C ATOM 329 CD GLU A 22 0.948 -10.364 4.251 1.00 0.00 C ATOM 330 OE1 GLU A 22 -0.108 -10.487 4.901 1.00 0.00 O ATOM 331 OE2 GLU A 22 2.070 -10.363 4.794 1.00 0.00 O ATOM 0 H GLU A 22 1.417 -8.370 0.113 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.005 -9.711 0.951 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.201 -8.136 2.279 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.292 -8.435 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.191 -10.954 2.338 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.839 -10.359 2.306 1.00 0.00 H new ATOM 338 N CYS A 23 -1.040 -6.606 0.197 1.00 0.00 N ATOM 339 CA CYS A 23 -1.853 -5.405 0.100 1.00 0.00 C ATOM 340 C CYS A 23 -2.702 -5.417 -1.161 1.00 0.00 C ATOM 341 O CYS A 23 -2.277 -5.910 -2.203 1.00 0.00 O ATOM 342 CB CYS A 23 -0.964 -4.163 0.112 1.00 0.00 C ATOM 343 SG CYS A 23 -0.035 -3.938 1.660 1.00 0.00 S ATOM 0 H CYS A 23 -0.218 -6.610 -0.407 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.519 -5.381 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.260 -4.224 -0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.584 -3.283 -0.060 1.00 0.00 H new ATOM 348 N ILE A 24 -3.905 -4.865 -1.047 1.00 0.00 N ATOM 349 CA ILE A 24 -4.845 -4.781 -2.161 1.00 0.00 C ATOM 350 C ILE A 24 -4.229 -4.040 -3.347 1.00 0.00 C ATOM 351 O ILE A 24 -4.454 -4.390 -4.504 1.00 0.00 O ATOM 352 CB ILE A 24 -6.142 -4.063 -1.715 1.00 0.00 C ATOM 353 CG1 ILE A 24 -7.133 -3.936 -2.876 1.00 0.00 C ATOM 354 CG2 ILE A 24 -5.834 -2.691 -1.125 1.00 0.00 C ATOM 355 CD1 ILE A 24 -8.412 -3.224 -2.495 1.00 0.00 C ATOM 0 H ILE A 24 -4.257 -4.462 -0.179 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.084 -5.797 -2.475 1.00 0.00 H new ATOM 0 HB ILE A 24 -6.604 -4.674 -0.939 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -6.656 -3.398 -3.695 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -7.376 -4.931 -3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -6.763 -2.209 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.183 -2.805 -0.258 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.335 -2.076 -1.874 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.070 -3.168 -3.363 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -8.911 -3.774 -1.697 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -8.179 -2.216 -2.151 1.00 0.00 H new ATOM 367 N THR A 25 -3.447 -3.022 -3.038 1.00 0.00 N ATOM 368 CA THR A 25 -2.786 -2.210 -4.047 1.00 0.00 C ATOM 369 C THR A 25 -1.487 -2.849 -4.543 1.00 0.00 C ATOM 370 O THR A 25 -0.899 -2.385 -5.519 1.00 0.00 O ATOM 371 CB THR A 25 -2.474 -0.819 -3.474 1.00 0.00 C ATOM 372 OG1 THR A 25 -2.411 -0.895 -2.040 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.535 0.189 -3.887 1.00 0.00 C ATOM 0 H THR A 25 -3.251 -2.733 -2.080 1.00 0.00 H new ATOM 0 HA THR A 25 -3.467 -2.129 -4.894 1.00 0.00 H new ATOM 0 HB THR A 25 -1.514 -0.488 -3.870 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.890 -0.140 -1.695 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.291 1.166 -3.469 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.568 0.258 -4.974 1.00 0.00 H new ATOM 0 HG23 THR A 25 -4.507 -0.133 -3.514 1.00 0.00 H new ATOM 381 N ARG A 26 -1.057 -3.917 -3.866 1.00 0.00 N ATOM 382 CA ARG A 26 0.184 -4.623 -4.202 1.00 0.00 C ATOM 383 C ARG A 26 1.363 -3.654 -4.221 1.00 0.00 C ATOM 384 O ARG A 26 2.246 -3.740 -5.072 1.00 0.00 O ATOM 385 CB ARG A 26 0.060 -5.355 -5.543 1.00 0.00 C ATOM 386 CG ARG A 26 0.896 -6.624 -5.607 1.00 0.00 C ATOM 387 CD ARG A 26 1.882 -6.603 -6.764 1.00 0.00 C ATOM 388 NE ARG A 26 2.882 -7.665 -6.639 1.00 0.00 N ATOM 389 CZ ARG A 26 3.417 -8.322 -7.667 1.00 0.00 C ATOM 390 NH1 ARG A 26 3.055 -8.028 -8.915 1.00 0.00 N ATOM 391 NH2 ARG A 26 4.318 -9.274 -7.445 1.00 0.00 N ATOM 0 H ARG A 26 -1.557 -4.316 -3.072 1.00 0.00 H new ATOM 0 HA ARG A 26 0.365 -5.371 -3.431 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.986 -5.606 -5.718 1.00 0.00 H new ATOM 0 HB3 ARG A 26 0.365 -4.684 -6.346 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.440 -6.747 -4.670 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.237 -7.487 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.343 -6.719 -7.704 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.381 -5.635 -6.800 1.00 0.00 H new ATOM 0 HE ARG A 26 3.190 -7.919 -5.701 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.365 -7.297 -9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 26 3.468 -8.534 -9.698 1.00 0.00 H new ATOM 0 HH21 ARG A 26 4.597 -9.499 -6.490 1.00 0.00 H new ATOM 0 HH22 ARG A 26 4.730 -9.779 -8.229 1.00 0.00 H new ATOM 405 N LEU A 27 1.354 -2.734 -3.267 1.00 0.00 N ATOM 406 CA LEU A 27 2.404 -1.739 -3.137 1.00 0.00 C ATOM 407 C LEU A 27 2.810 -1.621 -1.675 1.00 0.00 C ATOM 408 O LEU A 27 2.153 -0.937 -0.889 1.00 0.00 O ATOM 409 CB LEU A 27 1.919 -0.384 -3.660 1.00 0.00 C ATOM 410 CG LEU A 27 3.009 0.674 -3.834 1.00 0.00 C ATOM 411 CD1 LEU A 27 3.892 0.344 -5.027 1.00 0.00 C ATOM 412 CD2 LEU A 27 2.391 2.055 -3.986 1.00 0.00 C ATOM 0 H LEU A 27 0.619 -2.658 -2.564 1.00 0.00 H new ATOM 0 HA LEU A 27 3.266 -2.048 -3.728 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.428 -0.538 -4.621 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.165 0.003 -2.975 1.00 0.00 H new ATOM 0 HG LEU A 27 3.633 0.675 -2.941 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.661 1.109 -5.133 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.364 -0.626 -4.873 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.285 0.312 -5.931 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.181 2.796 -4.109 1.00 0.00 H new ATOM 0 HD22 LEU A 27 1.742 2.069 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.807 2.292 -3.097 1.00 0.00 H new ATOM 424 N CYS A 28 3.881 -2.299 -1.312 1.00 0.00 N ATOM 425 CA CYS A 28 4.365 -2.286 0.057 1.00 0.00 C ATOM 426 C CYS A 28 5.320 -1.113 0.269 1.00 0.00 C ATOM 427 O CYS A 28 6.540 -1.274 0.338 1.00 0.00 O ATOM 428 CB CYS A 28 5.040 -3.621 0.378 1.00 0.00 C ATOM 429 SG CYS A 28 5.038 -4.053 2.148 1.00 0.00 S ATOM 0 H CYS A 28 4.436 -2.870 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 28 3.524 -2.156 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.537 -4.412 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.071 -3.588 0.025 1.00 0.00 H new ATOM 434 N ARG A 29 4.749 0.077 0.378 1.00 0.00 N ATOM 435 CA ARG A 29 5.526 1.291 0.563 1.00 0.00 C ATOM 436 C ARG A 29 5.679 1.627 2.039 1.00 0.00 C ATOM 437 O ARG A 29 4.685 1.770 2.754 1.00 0.00 O ATOM 438 CB ARG A 29 4.859 2.457 -0.169 1.00 0.00 C ATOM 439 CG ARG A 29 4.996 2.384 -1.678 1.00 0.00 C ATOM 440 CD ARG A 29 6.441 2.541 -2.120 1.00 0.00 C ATOM 441 NE ARG A 29 6.909 3.921 -1.993 1.00 0.00 N ATOM 442 CZ ARG A 29 7.613 4.559 -2.929 1.00 0.00 C ATOM 443 NH1 ARG A 29 7.944 3.940 -4.058 1.00 0.00 N ATOM 444 NH2 ARG A 29 7.987 5.814 -2.734 1.00 0.00 N ATOM 0 H ARG A 29 3.741 0.227 0.341 1.00 0.00 H new ATOM 0 HA ARG A 29 6.519 1.122 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 29 3.801 2.481 0.091 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.294 3.393 0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.609 1.429 -2.033 1.00 0.00 H new ATOM 0 HG3 ARG A 29 4.388 3.164 -2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.076 1.887 -1.522 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.539 2.219 -3.157 1.00 0.00 H new ATOM 0 HE ARG A 29 6.683 4.426 -1.136 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.659 2.973 -4.212 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.482 4.432 -4.771 1.00 0.00 H new ATOM 0 HH21 ARG A 29 7.737 6.292 -1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 29 8.525 6.303 -3.449 1.00 0.00 H new ATOM 458 N LYS A 30 6.933 1.729 2.487 1.00 0.00 N ATOM 459 CA LYS A 30 7.249 2.067 3.875 1.00 0.00 C ATOM 460 C LYS A 30 6.635 1.058 4.839 1.00 0.00 C ATOM 461 O LYS A 30 6.159 1.420 5.916 1.00 0.00 O ATOM 462 CB LYS A 30 6.771 3.487 4.207 1.00 0.00 C ATOM 463 CG LYS A 30 7.491 4.570 3.415 1.00 0.00 C ATOM 464 CD LYS A 30 6.996 5.961 3.782 1.00 0.00 C ATOM 465 CE LYS A 30 7.803 7.037 3.074 1.00 0.00 C ATOM 466 NZ LYS A 30 7.431 8.408 3.519 1.00 0.00 N ATOM 0 H LYS A 30 7.754 1.580 1.900 1.00 0.00 H new ATOM 0 HA LYS A 30 8.332 2.029 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.701 3.556 4.013 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.914 3.671 5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.563 4.505 3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.342 4.401 2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 30 5.944 6.057 3.515 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.065 6.102 4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 30 8.864 6.873 3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.651 6.953 1.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.948 8.905 2.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.795 8.346 4.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.289 8.932 3.785 1.00 0.00 H new ATOM 480 N ARG A 31 6.646 -0.210 4.425 1.00 0.00 N ATOM 481 CA ARG A 31 6.100 -1.306 5.223 1.00 0.00 C ATOM 482 C ARG A 31 4.596 -1.127 5.440 1.00 0.00 C ATOM 483 O ARG A 31 4.028 -1.618 6.421 1.00 0.00 O ATOM 484 CB ARG A 31 6.833 -1.414 6.565 1.00 0.00 C ATOM 485 CG ARG A 31 6.730 -2.787 7.211 1.00 0.00 C ATOM 486 CD ARG A 31 7.090 -2.734 8.687 1.00 0.00 C ATOM 487 NE ARG A 31 6.298 -1.732 9.404 1.00 0.00 N ATOM 488 CZ ARG A 31 5.177 -2.004 10.074 1.00 0.00 C ATOM 489 NH1 ARG A 31 4.713 -3.249 10.120 1.00 0.00 N ATOM 490 NH2 ARG A 31 4.518 -1.030 10.694 1.00 0.00 N ATOM 0 H ARG A 31 7.033 -0.505 3.528 1.00 0.00 H new ATOM 0 HA ARG A 31 6.253 -2.235 4.673 1.00 0.00 H new ATOM 0 HB2 ARG A 31 7.885 -1.171 6.415 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.429 -0.669 7.250 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.716 -3.170 7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 31 7.394 -3.483 6.698 1.00 0.00 H new ATOM 0 HD2 ARG A 31 6.929 -3.714 9.136 1.00 0.00 H new ATOM 0 HD3 ARG A 31 8.150 -2.505 8.795 1.00 0.00 H new ATOM 0 HE ARG A 31 6.624 -0.766 9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 31 5.214 -3.998 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.856 -3.455 10.633 1.00 0.00 H new ATOM 0 HH21 ARG A 31 4.869 -0.073 10.658 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.661 -1.240 11.206 1.00 0.00 H new ATOM 504 N ARG A 32 3.956 -0.410 4.526 1.00 0.00 N ATOM 505 CA ARG A 32 2.524 -0.179 4.598 1.00 0.00 C ATOM 506 C ARG A 32 1.900 -0.409 3.232 1.00 0.00 C ATOM 507 O ARG A 32 2.607 -0.530 2.234 1.00 0.00 O ATOM 508 CB ARG A 32 2.218 1.238 5.081 1.00 0.00 C ATOM 509 CG ARG A 32 2.490 1.457 6.559 1.00 0.00 C ATOM 510 CD ARG A 32 1.669 2.612 7.103 1.00 0.00 C ATOM 511 NE ARG A 32 0.235 2.312 7.101 1.00 0.00 N ATOM 512 CZ ARG A 32 -0.688 3.084 7.676 1.00 0.00 C ATOM 513 NH1 ARG A 32 -0.335 4.217 8.273 1.00 0.00 N ATOM 514 NH2 ARG A 32 -1.967 2.725 7.648 1.00 0.00 N ATOM 0 H ARG A 32 4.411 0.023 3.722 1.00 0.00 H new ATOM 0 HA ARG A 32 2.098 -0.880 5.316 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.814 1.945 4.503 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.171 1.463 4.877 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.256 0.548 7.113 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.551 1.658 6.710 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.991 2.839 8.119 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.854 3.503 6.503 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.076 1.462 6.632 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.645 4.499 8.293 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.044 4.805 8.712 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.243 1.858 7.187 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.672 3.316 8.088 1.00 0.00 H new ATOM 528 N CYS A 33 0.580 -0.460 3.192 1.00 0.00 N ATOM 529 CA CYS A 33 -0.144 -0.688 1.944 1.00 0.00 C ATOM 530 C CYS A 33 -0.374 0.614 1.185 1.00 0.00 C ATOM 531 O CYS A 33 -1.201 0.686 0.270 1.00 0.00 O ATOM 532 CB CYS A 33 -1.476 -1.329 2.250 1.00 0.00 C ATOM 533 SG CYS A 33 -1.364 -3.030 2.897 1.00 0.00 S ATOM 0 H CYS A 33 -0.018 -0.347 4.010 1.00 0.00 H new ATOM 0 HA CYS A 33 0.459 -1.345 1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.004 -0.711 2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.078 -1.338 1.341 1.00 0.00 H new ATOM 538 N SER A 34 0.346 1.628 1.617 1.00 0.00 N ATOM 539 CA SER A 34 0.306 2.970 1.043 1.00 0.00 C ATOM 540 C SER A 34 0.296 2.962 -0.483 1.00 0.00 C ATOM 541 O SER A 34 1.015 2.196 -1.121 1.00 0.00 O ATOM 542 CB SER A 34 1.528 3.746 1.521 1.00 0.00 C ATOM 543 OG SER A 34 2.024 3.214 2.740 1.00 0.00 O ATOM 0 H SER A 34 0.996 1.546 2.399 1.00 0.00 H new ATOM 0 HA SER A 34 -0.621 3.438 1.374 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.307 3.709 0.760 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.266 4.795 1.658 1.00 0.00 H new ATOM 0 HG SER A 34 2.916 2.835 2.593 1.00 0.00 H new ATOM 549 N LEU A 35 -0.523 3.836 -1.050 1.00 0.00 N ATOM 550 CA LEU A 35 -0.626 3.977 -2.493 1.00 0.00 C ATOM 551 C LEU A 35 0.524 4.837 -3.005 1.00 0.00 C ATOM 552 O LEU A 35 1.553 4.976 -2.338 1.00 0.00 O ATOM 553 CB LEU A 35 -1.971 4.614 -2.860 1.00 0.00 C ATOM 554 CG LEU A 35 -2.922 3.718 -3.655 1.00 0.00 C ATOM 555 CD1 LEU A 35 -4.311 4.333 -3.709 1.00 0.00 C ATOM 556 CD2 LEU A 35 -2.389 3.487 -5.062 1.00 0.00 C ATOM 0 H LEU A 35 -1.132 4.464 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.568 2.993 -2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -2.471 4.923 -1.942 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.781 5.518 -3.439 1.00 0.00 H new ATOM 0 HG LEU A 35 -2.989 2.755 -3.150 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.975 3.683 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -4.697 4.449 -2.696 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.258 5.309 -4.191 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.079 2.847 -5.612 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -2.292 4.443 -5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -1.413 3.005 -5.007 1.00 0.00 H new ATOM 568 N SER A 36 0.346 5.422 -4.178 1.00 0.00 N ATOM 569 CA SER A 36 1.356 6.285 -4.782 1.00 0.00 C ATOM 570 C SER A 36 1.446 7.635 -4.055 1.00 0.00 C ATOM 571 O SER A 36 1.565 8.687 -4.680 1.00 0.00 O ATOM 572 CB SER A 36 1.013 6.495 -6.255 1.00 0.00 C ATOM 573 OG SER A 36 0.156 5.461 -6.717 1.00 0.00 O ATOM 0 H SER A 36 -0.499 5.315 -4.739 1.00 0.00 H new ATOM 0 HA SER A 36 2.330 5.803 -4.694 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.530 7.463 -6.388 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.927 6.511 -6.849 1.00 0.00 H new ATOM 0 HG SER A 36 -0.056 5.610 -7.662 1.00 0.00 H new ATOM 579 N VAL A 37 1.395 7.585 -2.731 1.00 0.00 N ATOM 580 CA VAL A 37 1.461 8.777 -1.896 1.00 0.00 C ATOM 581 C VAL A 37 2.470 8.578 -0.775 1.00 0.00 C ATOM 582 O VAL A 37 2.450 9.279 0.234 1.00 0.00 O ATOM 583 CB VAL A 37 0.085 9.111 -1.277 1.00 0.00 C ATOM 584 CG1 VAL A 37 -0.868 9.648 -2.335 1.00 0.00 C ATOM 585 CG2 VAL A 37 -0.508 7.884 -0.590 1.00 0.00 C ATOM 0 H VAL A 37 1.307 6.716 -2.205 1.00 0.00 H new ATOM 0 HA VAL A 37 1.769 9.605 -2.534 1.00 0.00 H new ATOM 0 HB VAL A 37 0.230 9.887 -0.526 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -1.830 9.876 -1.876 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.451 10.555 -2.774 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -1.006 8.898 -3.114 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.477 8.140 -0.161 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.634 7.084 -1.320 1.00 0.00 H new ATOM 0 HG23 VAL A 37 0.163 7.550 0.202 1.00 0.00 H new ATOM 595 N ALA A 38 3.354 7.614 -0.962 1.00 0.00 N ATOM 596 CA ALA A 38 4.364 7.309 0.037 1.00 0.00 C ATOM 597 C ALA A 38 5.764 7.589 -0.491 1.00 0.00 C ATOM 598 O ALA A 38 6.624 6.701 -0.511 1.00 0.00 O ATOM 599 CB ALA A 38 4.242 5.862 0.485 1.00 0.00 C ATOM 0 H ALA A 38 3.393 7.029 -1.796 1.00 0.00 H new ATOM 0 HA ALA A 38 4.196 7.958 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.005 5.647 1.233 1.00 0.00 H new ATOM 0 HB2 ALA A 38 3.254 5.696 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.379 5.203 -0.372 1.00 0.00 H new ATOM 605 N GLN A 39 5.982 8.818 -0.928 1.00 0.00 N ATOM 606 CA GLN A 39 7.275 9.234 -1.447 1.00 0.00 C ATOM 607 C GLN A 39 7.478 10.719 -1.197 1.00 0.00 C ATOM 608 O GLN A 39 6.526 11.500 -1.263 1.00 0.00 O ATOM 609 CB GLN A 39 7.389 8.931 -2.946 1.00 0.00 C ATOM 610 CG GLN A 39 8.753 9.273 -3.529 1.00 0.00 C ATOM 611 CD GLN A 39 9.077 8.488 -4.784 1.00 0.00 C ATOM 612 OE1 GLN A 39 8.662 7.336 -4.938 1.00 0.00 O ATOM 613 NE2 GLN A 39 9.826 9.101 -5.685 1.00 0.00 N ATOM 0 H GLN A 39 5.273 9.551 -0.933 1.00 0.00 H new ATOM 0 HA GLN A 39 8.051 8.672 -0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.186 7.873 -3.112 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.622 9.491 -3.482 1.00 0.00 H new ATOM 0 HG2 GLN A 39 8.788 10.339 -3.755 1.00 0.00 H new ATOM 0 HG3 GLN A 39 9.520 9.081 -2.779 1.00 0.00 H new ATOM 0 HE21 GLN A 39 10.148 10.054 -5.517 1.00 0.00 H new ATOM 0 HE22 GLN A 39 10.082 8.621 -6.548 1.00 0.00 H new ATOM 622 N GLU A 40 8.707 11.089 -0.895 1.00 0.00 N ATOM 623 CA GLU A 40 9.061 12.468 -0.631 1.00 0.00 C ATOM 624 C GLU A 40 10.308 12.832 -1.430 1.00 0.00 C ATOM 625 O GLU A 40 10.871 11.918 -2.078 1.00 0.00 O ATOM 626 CB GLU A 40 9.296 12.685 0.872 1.00 0.00 C ATOM 627 CG GLU A 40 10.088 11.569 1.550 1.00 0.00 C ATOM 628 CD GLU A 40 9.202 10.506 2.180 1.00 0.00 C ATOM 629 OE1 GLU A 40 8.777 10.681 3.342 1.00 0.00 O ATOM 630 OE2 GLU A 40 8.929 9.475 1.527 1.00 0.00 O ATOM 631 OXT GLU A 40 10.705 14.015 -1.416 1.00 0.00 O ATOM 0 H GLU A 40 9.490 10.439 -0.826 1.00 0.00 H new ATOM 0 HA GLU A 40 8.240 13.115 -0.938 1.00 0.00 H new ATOM 0 HB2 GLU A 40 9.825 13.628 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 40 8.331 12.783 1.369 1.00 0.00 H new ATOM 0 HG2 GLU A 40 10.743 11.099 0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 40 10.729 12.002 2.319 1.00 0.00 H new TER 638 GLU A 40