USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 TYR OH : rot -6:sc= -1.6 USER MOD Set 1.2: A 16 GLN : amide:sc= -0.506 K(o=-2.1,f=-2.8) USER MOD Single : A 1 MET CE :methyl -163:sc= -0.0328 (180deg=-0.375) USER MOD Single : A 1 MET N :NH3+ -117:sc= 0.0489 (180deg=-0.0635) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.0107 X(o=0.011,f=-0.34) USER MOD Single : A 19 GLN : amide:sc=-0.00634 K(o=-0.0063,f=-0.6) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.26 K(o=-0.26,f=-4.9!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.93 X(o=-0.93,f=-1.2) USER MOD Single : A 46 ASN : amide:sc= 0.0175 K(o=0.017,f=-1.7) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 52:sc= 0.00565 USER MOD Single : A 54 ASN : amide:sc= -1.07 K(o=-1.1,f=-8!) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 171:sc= -0.01 (180deg=-0.129) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.216 -13.888 -11.239 1.00 0.00 N ATOM 2 CA MET A 1 -8.964 -13.150 -9.960 1.00 0.00 C ATOM 3 C MET A 1 -8.029 -11.959 -10.168 1.00 0.00 C ATOM 4 O MET A 1 -7.371 -11.846 -11.203 1.00 0.00 O ATOM 5 CB MET A 1 -8.358 -14.107 -8.925 1.00 0.00 C ATOM 6 CG MET A 1 -9.336 -15.159 -8.427 1.00 0.00 C ATOM 7 SD MET A 1 -8.600 -16.277 -7.221 1.00 0.00 S ATOM 8 CE MET A 1 -7.447 -17.174 -8.256 1.00 0.00 C ATOM 0 H1 MET A 1 -10.226 -13.832 -11.479 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.655 -13.460 -12.003 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.942 -14.885 -11.124 1.00 0.00 H new ATOM 0 HA MET A 1 -9.919 -12.766 -9.601 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.494 -14.605 -9.364 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.995 -13.528 -8.075 1.00 0.00 H new ATOM 0 HG2 MET A 1 -10.198 -14.665 -7.979 1.00 0.00 H new ATOM 0 HG3 MET A 1 -9.704 -15.737 -9.275 1.00 0.00 H new ATOM 0 HE1 MET A 1 -7.137 -18.087 -7.748 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.928 -17.429 -9.200 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.573 -16.552 -8.450 1.00 0.00 H new ATOM 20 N THR A 2 -7.979 -11.075 -9.179 1.00 0.00 N ATOM 21 CA THR A 2 -7.127 -9.892 -9.251 1.00 0.00 C ATOM 22 C THR A 2 -5.679 -10.241 -8.911 1.00 0.00 C ATOM 23 O THR A 2 -5.417 -11.001 -7.980 1.00 0.00 O ATOM 24 CB THR A 2 -7.644 -8.816 -8.297 1.00 0.00 C ATOM 25 OG1 THR A 2 -8.993 -8.498 -8.587 1.00 0.00 O ATOM 26 CG2 THR A 2 -6.849 -7.531 -8.353 1.00 0.00 C ATOM 0 H THR A 2 -8.518 -11.154 -8.317 1.00 0.00 H new ATOM 0 HA THR A 2 -7.156 -9.511 -10.272 1.00 0.00 H new ATOM 0 HB THR A 2 -7.542 -9.243 -7.299 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.308 -7.809 -7.965 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.270 -6.812 -7.651 1.00 0.00 H new ATOM 0 HG22 THR A 2 -5.812 -7.733 -8.086 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.891 -7.121 -9.362 1.00 0.00 H new ATOM 34 N GLU A 3 -4.743 -9.681 -9.673 1.00 0.00 N ATOM 35 CA GLU A 3 -3.323 -9.935 -9.451 1.00 0.00 C ATOM 36 C GLU A 3 -2.784 -9.071 -8.314 1.00 0.00 C ATOM 37 O GLU A 3 -3.059 -7.873 -8.248 1.00 0.00 O ATOM 38 CB GLU A 3 -2.531 -9.668 -10.732 1.00 0.00 C ATOM 39 CG GLU A 3 -2.793 -10.685 -11.830 1.00 0.00 C ATOM 40 CD GLU A 3 -2.002 -10.398 -13.091 1.00 0.00 C ATOM 41 OE1 GLU A 3 -0.877 -10.926 -13.219 1.00 0.00 O ATOM 42 OE2 GLU A 3 -2.507 -9.646 -13.950 1.00 0.00 O ATOM 0 H GLU A 3 -4.942 -9.049 -10.449 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.206 -10.982 -9.171 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.779 -8.673 -11.102 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.467 -9.664 -10.497 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.540 -11.681 -11.466 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.857 -10.693 -12.067 1.00 0.00 H new ATOM 50 N GLU A 4 -2.019 -9.689 -7.421 1.00 0.00 N ATOM 51 CA GLU A 4 -1.442 -8.981 -6.283 1.00 0.00 C ATOM 52 C GLU A 4 0.017 -8.626 -6.531 1.00 0.00 C ATOM 53 O GLU A 4 0.787 -9.431 -7.057 1.00 0.00 O ATOM 54 CB GLU A 4 -1.557 -9.829 -5.014 1.00 0.00 C ATOM 55 CG GLU A 4 -2.979 -9.968 -4.495 1.00 0.00 C ATOM 56 CD GLU A 4 -3.066 -10.827 -3.246 1.00 0.00 C ATOM 57 OE1 GLU A 4 -2.053 -11.466 -2.889 1.00 0.00 O ATOM 58 OE2 GLU A 4 -4.148 -10.860 -2.624 1.00 0.00 O ATOM 0 H GLU A 4 -1.783 -10.681 -7.463 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.003 -8.055 -6.152 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.155 -10.822 -5.214 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.938 -9.385 -4.235 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.381 -8.978 -4.279 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -3.605 -10.403 -5.274 1.00 0.00 H new ATOM 66 N VAL A 5 0.389 -7.416 -6.137 1.00 0.00 N ATOM 67 CA VAL A 5 1.755 -6.938 -6.296 1.00 0.00 C ATOM 68 C VAL A 5 2.395 -6.703 -4.930 1.00 0.00 C ATOM 69 O VAL A 5 1.783 -6.109 -4.042 1.00 0.00 O ATOM 70 CB VAL A 5 1.792 -5.635 -7.121 1.00 0.00 C ATOM 71 CG1 VAL A 5 3.220 -5.137 -7.305 1.00 0.00 C ATOM 72 CG2 VAL A 5 1.107 -5.832 -8.467 1.00 0.00 C ATOM 0 H VAL A 5 -0.242 -6.743 -5.702 1.00 0.00 H new ATOM 0 HA VAL A 5 2.319 -7.702 -6.831 1.00 0.00 H new ATOM 0 HB VAL A 5 1.245 -4.872 -6.567 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.212 -4.218 -7.890 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.666 -4.942 -6.330 1.00 0.00 H new ATOM 0 HG13 VAL A 5 3.805 -5.894 -7.827 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.144 -4.902 -9.034 1.00 0.00 H new ATOM 0 HG22 VAL A 5 1.619 -6.617 -9.024 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.068 -6.119 -8.308 1.00 0.00 H new ATOM 82 N ILE A 6 3.622 -7.183 -4.763 1.00 0.00 N ATOM 83 CA ILE A 6 4.331 -7.033 -3.497 1.00 0.00 C ATOM 84 C ILE A 6 5.385 -5.934 -3.569 1.00 0.00 C ATOM 85 O ILE A 6 6.325 -6.012 -4.361 1.00 0.00 O ATOM 86 CB ILE A 6 5.016 -8.347 -3.065 1.00 0.00 C ATOM 87 CG1 ILE A 6 4.074 -9.543 -3.283 1.00 0.00 C ATOM 88 CG2 ILE A 6 5.466 -8.247 -1.611 1.00 0.00 C ATOM 89 CD1 ILE A 6 4.576 -10.853 -2.706 1.00 0.00 C ATOM 0 H ILE A 6 4.145 -7.678 -5.485 1.00 0.00 H new ATOM 0 HA ILE A 6 3.576 -6.762 -2.759 1.00 0.00 H new ATOM 0 HB ILE A 6 5.900 -8.509 -3.682 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.106 -9.312 -2.839 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.911 -9.671 -4.353 1.00 0.00 H new ATOM 0 HG21 ILE A 6 5.948 -9.178 -1.315 1.00 0.00 H new ATOM 0 HG22 ILE A 6 6.172 -7.423 -1.504 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.600 -8.068 -0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.850 -11.641 -2.906 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.529 -11.112 -3.167 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.711 -10.748 -1.629 1.00 0.00 H new ATOM 101 N VAL A 7 5.229 -4.915 -2.728 1.00 0.00 N ATOM 102 CA VAL A 7 6.173 -3.805 -2.686 1.00 0.00 C ATOM 103 C VAL A 7 6.574 -3.496 -1.245 1.00 0.00 C ATOM 104 O VAL A 7 5.876 -3.875 -0.305 1.00 0.00 O ATOM 105 CB VAL A 7 5.585 -2.539 -3.342 1.00 0.00 C ATOM 106 CG1 VAL A 7 5.279 -2.792 -4.814 1.00 0.00 C ATOM 107 CG2 VAL A 7 4.337 -2.076 -2.600 1.00 0.00 C ATOM 0 H VAL A 7 4.457 -4.836 -2.066 1.00 0.00 H new ATOM 0 HA VAL A 7 7.056 -4.106 -3.250 1.00 0.00 H new ATOM 0 HB VAL A 7 6.328 -1.744 -3.280 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.865 -1.888 -5.260 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.197 -3.066 -5.335 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.556 -3.603 -4.901 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.939 -1.182 -3.080 1.00 0.00 H new ATOM 0 HG22 VAL A 7 3.586 -2.865 -2.624 1.00 0.00 H new ATOM 0 HG23 VAL A 7 4.592 -1.849 -1.565 1.00 0.00 H new ATOM 117 N ILE A 8 7.699 -2.810 -1.075 1.00 0.00 N ATOM 118 CA ILE A 8 8.182 -2.462 0.258 1.00 0.00 C ATOM 119 C ILE A 8 8.256 -0.950 0.444 1.00 0.00 C ATOM 120 O ILE A 8 8.908 -0.249 -0.329 1.00 0.00 O ATOM 121 CB ILE A 8 9.570 -3.071 0.530 1.00 0.00 C ATOM 122 CG1 ILE A 8 9.588 -4.554 0.151 1.00 0.00 C ATOM 123 CG2 ILE A 8 9.951 -2.888 1.992 1.00 0.00 C ATOM 124 CD1 ILE A 8 8.630 -5.401 0.963 1.00 0.00 C ATOM 0 H ILE A 8 8.292 -2.485 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 8 7.466 -2.875 0.969 1.00 0.00 H new ATOM 0 HB ILE A 8 10.304 -2.551 -0.086 1.00 0.00 H new ATOM 0 HG12 ILE A 8 9.340 -4.653 -0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 8 10.599 -4.941 0.279 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.934 -3.323 2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.977 -1.825 2.231 1.00 0.00 H new ATOM 0 HG23 ILE A 8 9.215 -3.384 2.625 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.698 -6.439 0.639 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.890 -5.333 2.019 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.612 -5.041 0.816 1.00 0.00 H new ATOM 136 N ALA A 9 7.575 -0.458 1.476 1.00 0.00 N ATOM 137 CA ALA A 9 7.551 0.971 1.773 1.00 0.00 C ATOM 138 C ALA A 9 8.853 1.429 2.429 1.00 0.00 C ATOM 139 O ALA A 9 9.229 0.936 3.491 1.00 0.00 O ATOM 140 CB ALA A 9 6.359 1.295 2.663 1.00 0.00 C ATOM 0 H ALA A 9 7.031 -1.030 2.122 1.00 0.00 H new ATOM 0 HA ALA A 9 7.452 1.512 0.832 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.347 2.363 2.881 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.437 1.019 2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.438 0.736 3.595 1.00 0.00 H new ATOM 146 N LYS A 10 9.537 2.374 1.780 1.00 0.00 N ATOM 147 CA LYS A 10 10.806 2.904 2.287 1.00 0.00 C ATOM 148 C LYS A 10 10.614 4.163 3.147 1.00 0.00 C ATOM 149 O LYS A 10 11.567 4.655 3.753 1.00 0.00 O ATOM 150 CB LYS A 10 11.747 3.220 1.122 1.00 0.00 C ATOM 151 CG LYS A 10 12.113 2.007 0.280 1.00 0.00 C ATOM 152 CD LYS A 10 13.021 2.396 -0.874 1.00 0.00 C ATOM 153 CE LYS A 10 13.406 1.191 -1.718 1.00 0.00 C ATOM 154 NZ LYS A 10 14.236 1.575 -2.897 1.00 0.00 N ATOM 0 H LYS A 10 9.233 2.789 0.900 1.00 0.00 H new ATOM 0 HA LYS A 10 11.242 2.133 2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.278 3.967 0.481 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.660 3.666 1.516 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.610 1.264 0.904 1.00 0.00 H new ATOM 0 HG3 LYS A 10 11.206 1.542 -0.107 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.518 3.133 -1.500 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.922 2.870 -0.484 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.957 0.479 -1.103 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.503 0.685 -2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.476 0.724 -3.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 13.701 2.234 -3.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.110 2.035 -2.571 1.00 0.00 H new ATOM 168 N TRP A 11 9.387 4.678 3.205 1.00 0.00 N ATOM 169 CA TRP A 11 9.086 5.875 4.001 1.00 0.00 C ATOM 170 C TRP A 11 7.695 5.764 4.625 1.00 0.00 C ATOM 171 O TRP A 11 6.776 5.209 4.022 1.00 0.00 O ATOM 172 CB TRP A 11 9.170 7.147 3.153 1.00 0.00 C ATOM 173 CG TRP A 11 10.538 7.438 2.607 1.00 0.00 C ATOM 174 CD1 TRP A 11 11.641 7.806 3.321 1.00 0.00 C ATOM 175 CD2 TRP A 11 10.940 7.404 1.228 1.00 0.00 C ATOM 176 NE1 TRP A 11 12.713 8.004 2.479 1.00 0.00 N ATOM 177 CE2 TRP A 11 12.315 7.765 1.186 1.00 0.00 C ATOM 178 CE3 TRP A 11 10.277 7.101 0.010 1.00 0.00 C ATOM 179 CZ2 TRP A 11 13.039 7.834 -0.025 1.00 0.00 C ATOM 180 CZ3 TRP A 11 10.993 7.169 -1.189 1.00 0.00 C ATOM 181 CH2 TRP A 11 12.363 7.532 -1.201 1.00 0.00 C ATOM 0 H TRP A 11 8.583 4.288 2.712 1.00 0.00 H new ATOM 0 HA TRP A 11 9.834 5.940 4.792 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.471 7.062 2.321 1.00 0.00 H new ATOM 0 HB3 TRP A 11 8.845 7.994 3.757 1.00 0.00 H new ATOM 0 HD1 TRP A 11 11.669 7.925 4.394 1.00 0.00 H new ATOM 0 HE1 TRP A 11 13.650 8.283 2.769 1.00 0.00 H new ATOM 0 HE3 TRP A 11 9.234 6.822 0.009 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 14.083 8.112 -0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 10.495 6.942 -2.120 1.00 0.00 H new ATOM 0 HH2 TRP A 11 12.892 7.575 -2.142 1.00 0.00 H new ATOM 192 N ASP A 12 7.555 6.276 5.844 1.00 0.00 N ATOM 193 CA ASP A 12 6.287 6.216 6.562 1.00 0.00 C ATOM 194 C ASP A 12 5.249 7.154 5.954 1.00 0.00 C ATOM 195 O ASP A 12 5.459 8.363 5.869 1.00 0.00 O ATOM 196 CB ASP A 12 6.504 6.556 8.037 1.00 0.00 C ATOM 197 CG ASP A 12 5.293 6.239 8.889 1.00 0.00 C ATOM 198 OD1 ASP A 12 4.183 6.125 8.327 1.00 0.00 O ATOM 199 OD2 ASP A 12 5.453 6.100 10.121 1.00 0.00 O ATOM 0 H ASP A 12 8.306 6.738 6.356 1.00 0.00 H new ATOM 0 HA ASP A 12 5.904 5.199 6.477 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.364 6.000 8.412 1.00 0.00 H new ATOM 0 HB3 ASP A 12 6.743 7.615 8.131 1.00 0.00 H new ATOM 205 N TYR A 13 4.122 6.583 5.538 1.00 0.00 N ATOM 206 CA TYR A 13 3.039 7.362 4.942 1.00 0.00 C ATOM 207 C TYR A 13 1.718 7.081 5.653 1.00 0.00 C ATOM 208 O TYR A 13 1.385 5.929 5.931 1.00 0.00 O ATOM 209 CB TYR A 13 2.910 7.037 3.452 1.00 0.00 C ATOM 210 CG TYR A 13 1.783 7.773 2.757 1.00 0.00 C ATOM 211 CD1 TYR A 13 0.471 7.249 2.741 1.00 0.00 C ATOM 212 CD2 TYR A 13 2.020 8.999 2.102 1.00 0.00 C ATOM 213 CE1 TYR A 13 -0.570 7.929 2.094 1.00 0.00 C ATOM 214 CE2 TYR A 13 0.984 9.682 1.453 1.00 0.00 C ATOM 215 CZ TYR A 13 -0.307 9.144 1.452 1.00 0.00 C ATOM 216 OH TYR A 13 -1.324 9.812 0.812 1.00 0.00 O ATOM 0 H TYR A 13 3.934 5.583 5.602 1.00 0.00 H new ATOM 0 HA TYR A 13 3.276 8.420 5.056 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.849 7.279 2.955 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.755 5.964 3.336 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.267 6.310 3.235 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.016 9.418 2.101 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.569 7.518 2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.181 10.620 0.955 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.133 9.259 0.818 1.00 0.00 H new ATOM 226 N THR A 14 0.965 8.138 5.942 1.00 0.00 N ATOM 227 CA THR A 14 -0.321 7.994 6.617 1.00 0.00 C ATOM 228 C THR A 14 -1.475 8.137 5.628 1.00 0.00 C ATOM 229 O THR A 14 -1.426 8.955 4.711 1.00 0.00 O ATOM 230 CB THR A 14 -0.449 9.027 7.738 1.00 0.00 C ATOM 231 OG1 THR A 14 0.620 8.899 8.656 1.00 0.00 O ATOM 232 CG2 THR A 14 -1.740 8.914 8.522 1.00 0.00 C ATOM 0 H THR A 14 1.221 9.100 5.720 1.00 0.00 H new ATOM 0 HA THR A 14 -0.369 6.995 7.052 1.00 0.00 H new ATOM 0 HB THR A 14 -0.434 9.996 7.238 1.00 0.00 H new ATOM 0 HG1 THR A 14 0.524 9.568 9.366 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.761 9.677 9.300 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.587 9.056 7.851 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.802 7.927 8.981 1.00 0.00 H new ATOM 240 N ALA A 15 -2.511 7.329 5.825 1.00 0.00 N ATOM 241 CA ALA A 15 -3.683 7.348 4.962 1.00 0.00 C ATOM 242 C ALA A 15 -4.302 8.740 4.883 1.00 0.00 C ATOM 243 O ALA A 15 -4.478 9.405 5.903 1.00 0.00 O ATOM 244 CB ALA A 15 -4.707 6.350 5.478 1.00 0.00 C ATOM 0 H ALA A 15 -2.561 6.647 6.582 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.370 7.070 3.956 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.585 6.363 4.833 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.272 5.350 5.479 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.999 6.620 6.493 1.00 0.00 H new ATOM 250 N GLN A 16 -4.652 9.171 3.673 1.00 0.00 N ATOM 251 CA GLN A 16 -5.275 10.480 3.490 1.00 0.00 C ATOM 252 C GLN A 16 -6.795 10.401 3.708 1.00 0.00 C ATOM 253 O GLN A 16 -7.482 11.422 3.719 1.00 0.00 O ATOM 254 CB GLN A 16 -4.966 11.032 2.097 1.00 0.00 C ATOM 255 CG GLN A 16 -3.522 11.482 1.939 1.00 0.00 C ATOM 256 CD GLN A 16 -3.206 11.978 0.540 1.00 0.00 C ATOM 257 OE1 GLN A 16 -3.821 11.550 -0.438 1.00 0.00 O ATOM 258 NE2 GLN A 16 -2.238 12.883 0.438 1.00 0.00 N ATOM 0 H GLN A 16 -4.517 8.640 2.813 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.858 11.158 4.234 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -5.185 10.266 1.353 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -5.627 11.874 1.892 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -3.314 12.276 2.656 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -2.859 10.651 2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -1.755 13.210 1.275 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.978 13.251 -0.477 1.00 0.00 H new ATOM 267 N GLN A 17 -7.301 9.183 3.918 1.00 0.00 N ATOM 268 CA GLN A 17 -8.723 8.957 4.173 1.00 0.00 C ATOM 269 C GLN A 17 -8.887 7.822 5.183 1.00 0.00 C ATOM 270 O GLN A 17 -7.915 7.160 5.544 1.00 0.00 O ATOM 271 CB GLN A 17 -9.477 8.630 2.879 1.00 0.00 C ATOM 272 CG GLN A 17 -9.441 9.746 1.850 1.00 0.00 C ATOM 273 CD GLN A 17 -10.025 9.322 0.517 1.00 0.00 C ATOM 274 OE1 GLN A 17 -10.955 8.517 0.461 1.00 0.00 O ATOM 275 NE2 GLN A 17 -9.478 9.859 -0.567 1.00 0.00 N ATOM 0 H GLN A 17 -6.739 8.332 3.916 1.00 0.00 H new ATOM 0 HA GLN A 17 -9.150 9.873 4.582 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -9.050 7.729 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -10.516 8.405 3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -9.995 10.605 2.230 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -8.410 10.070 1.705 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -8.709 10.522 -0.475 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -9.827 9.608 -1.492 1.00 0.00 H new ATOM 284 N ASP A 18 -10.111 7.606 5.649 1.00 0.00 N ATOM 285 CA ASP A 18 -10.374 6.556 6.629 1.00 0.00 C ATOM 286 C ASP A 18 -10.383 5.172 5.987 1.00 0.00 C ATOM 287 O ASP A 18 -10.080 4.172 6.637 1.00 0.00 O ATOM 288 CB ASP A 18 -11.710 6.805 7.330 1.00 0.00 C ATOM 289 CG ASP A 18 -11.663 7.997 8.265 1.00 0.00 C ATOM 290 OD1 ASP A 18 -12.740 8.542 8.583 1.00 0.00 O ATOM 291 OD2 ASP A 18 -10.550 8.385 8.679 1.00 0.00 O ATOM 0 H ASP A 18 -10.933 8.139 5.367 1.00 0.00 H new ATOM 0 HA ASP A 18 -9.566 6.585 7.360 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -12.485 6.966 6.581 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.992 5.916 7.894 1.00 0.00 H new ATOM 297 N GLN A 19 -10.749 5.123 4.715 1.00 0.00 N ATOM 298 CA GLN A 19 -10.820 3.862 3.984 1.00 0.00 C ATOM 299 C GLN A 19 -9.453 3.400 3.474 1.00 0.00 C ATOM 300 O GLN A 19 -9.334 2.296 2.946 1.00 0.00 O ATOM 301 CB GLN A 19 -11.782 3.995 2.803 1.00 0.00 C ATOM 302 CG GLN A 19 -11.346 5.031 1.782 1.00 0.00 C ATOM 303 CD GLN A 19 -12.408 5.311 0.739 1.00 0.00 C ATOM 304 OE1 GLN A 19 -13.599 5.362 1.047 1.00 0.00 O ATOM 305 NE2 GLN A 19 -11.980 5.494 -0.504 1.00 0.00 N ATOM 0 H GLN A 19 -11.003 5.943 4.164 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.182 3.110 4.685 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.876 3.027 2.310 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.771 4.259 3.178 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.095 5.959 2.297 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -10.438 4.686 1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -10.983 5.443 -0.713 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.648 5.686 -1.250 1.00 0.00 H new ATOM 314 N GLU A 20 -8.422 4.233 3.624 1.00 0.00 N ATOM 315 CA GLU A 20 -7.087 3.861 3.156 1.00 0.00 C ATOM 316 C GLU A 20 -6.344 3.056 4.223 1.00 0.00 C ATOM 317 O GLU A 20 -6.876 2.800 5.303 1.00 0.00 O ATOM 318 CB GLU A 20 -6.255 5.079 2.742 1.00 0.00 C ATOM 319 CG GLU A 20 -7.063 6.334 2.474 1.00 0.00 C ATOM 320 CD GLU A 20 -6.295 7.383 1.690 1.00 0.00 C ATOM 321 OE1 GLU A 20 -6.863 8.465 1.437 1.00 0.00 O ATOM 322 OE2 GLU A 20 -5.123 7.130 1.335 1.00 0.00 O ATOM 0 H GLU A 20 -8.483 5.154 4.058 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.225 3.241 2.270 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.529 5.291 3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.689 4.828 1.845 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -7.965 6.067 1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.384 6.762 3.424 1.00 0.00 H new ATOM 330 N LEU A 21 -5.119 2.642 3.905 1.00 0.00 N ATOM 331 CA LEU A 21 -4.312 1.847 4.824 1.00 0.00 C ATOM 332 C LEU A 21 -2.956 2.502 5.097 1.00 0.00 C ATOM 333 O LEU A 21 -2.209 2.823 4.172 1.00 0.00 O ATOM 334 CB LEU A 21 -4.113 0.450 4.236 1.00 0.00 C ATOM 335 CG LEU A 21 -3.291 -0.514 5.088 1.00 0.00 C ATOM 336 CD1 LEU A 21 -4.097 -0.967 6.292 1.00 0.00 C ATOM 337 CD2 LEU A 21 -2.847 -1.712 4.258 1.00 0.00 C ATOM 0 H LEU A 21 -4.664 2.845 3.015 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.839 1.780 5.776 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.093 0.006 4.061 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.630 0.550 3.264 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.400 0.005 5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.500 -1.654 6.892 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.368 -0.101 6.895 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.002 -1.472 5.955 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.262 -2.389 4.880 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.724 -2.235 3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.237 -1.370 3.422 1.00 0.00 H new ATOM 349 N ASP A 22 -2.644 2.688 6.379 1.00 0.00 N ATOM 350 CA ASP A 22 -1.380 3.297 6.788 1.00 0.00 C ATOM 351 C ASP A 22 -0.202 2.371 6.486 1.00 0.00 C ATOM 352 O ASP A 22 -0.338 1.147 6.520 1.00 0.00 O ATOM 353 CB ASP A 22 -1.408 3.613 8.289 1.00 0.00 C ATOM 354 CG ASP A 22 -2.365 4.737 8.636 1.00 0.00 C ATOM 355 OD1 ASP A 22 -2.723 5.517 7.729 1.00 0.00 O ATOM 356 OD2 ASP A 22 -2.756 4.838 9.818 1.00 0.00 O ATOM 0 H ASP A 22 -3.252 2.424 7.154 1.00 0.00 H new ATOM 0 HA ASP A 22 -1.253 4.220 6.222 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -1.694 2.716 8.839 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.404 3.882 8.618 1.00 0.00 H new ATOM 362 N ILE A 23 0.956 2.961 6.208 1.00 0.00 N ATOM 363 CA ILE A 23 2.159 2.188 5.918 1.00 0.00 C ATOM 364 C ILE A 23 3.354 2.765 6.676 1.00 0.00 C ATOM 365 O ILE A 23 3.291 3.884 7.185 1.00 0.00 O ATOM 366 CB ILE A 23 2.473 2.157 4.404 1.00 0.00 C ATOM 367 CG1 ILE A 23 2.774 3.565 3.884 1.00 0.00 C ATOM 368 CG2 ILE A 23 1.311 1.546 3.636 1.00 0.00 C ATOM 369 CD1 ILE A 23 3.315 3.590 2.468 1.00 0.00 C ATOM 0 H ILE A 23 1.087 3.972 6.177 1.00 0.00 H new ATOM 0 HA ILE A 23 1.974 1.165 6.246 1.00 0.00 H new ATOM 0 HB ILE A 23 3.358 1.539 4.250 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.862 4.160 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.496 4.041 4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.546 1.531 2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.140 0.527 3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 23 0.413 2.141 3.801 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.504 4.621 2.169 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.245 3.023 2.424 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.585 3.144 1.792 1.00 0.00 H new ATOM 381 N LYS A 24 4.439 2.002 6.754 1.00 0.00 N ATOM 382 CA LYS A 24 5.637 2.457 7.460 1.00 0.00 C ATOM 383 C LYS A 24 6.836 2.543 6.521 1.00 0.00 C ATOM 384 O LYS A 24 6.801 2.039 5.399 1.00 0.00 O ATOM 385 CB LYS A 24 5.961 1.526 8.630 1.00 0.00 C ATOM 386 CG LYS A 24 4.811 1.338 9.606 1.00 0.00 C ATOM 387 CD LYS A 24 5.180 0.362 10.712 1.00 0.00 C ATOM 388 CE LYS A 24 4.069 0.225 11.741 1.00 0.00 C ATOM 389 NZ LYS A 24 4.519 -0.532 12.940 1.00 0.00 N ATOM 0 H LYS A 24 4.516 1.072 6.341 1.00 0.00 H new ATOM 0 HA LYS A 24 5.430 3.455 7.846 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.253 0.552 8.236 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.821 1.923 9.170 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.540 2.300 10.042 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.934 0.972 9.072 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.395 -0.614 10.278 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.092 0.700 11.205 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.729 1.215 12.043 1.00 0.00 H new ATOM 0 HE3 LYS A 24 3.216 -0.282 11.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.735 -0.605 13.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.820 -1.486 12.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.317 -0.035 13.385 1.00 0.00 H new ATOM 403 N LYS A 25 7.894 3.195 6.992 1.00 0.00 N ATOM 404 CA LYS A 25 9.111 3.373 6.203 1.00 0.00 C ATOM 405 C LYS A 25 9.846 2.066 5.949 1.00 0.00 C ATOM 406 O LYS A 25 10.750 2.019 5.115 1.00 0.00 O ATOM 407 CB LYS A 25 10.050 4.372 6.881 1.00 0.00 C ATOM 408 CG LYS A 25 10.424 3.991 8.305 1.00 0.00 C ATOM 409 CD LYS A 25 11.195 5.103 8.993 1.00 0.00 C ATOM 410 CE LYS A 25 11.479 4.762 10.446 1.00 0.00 C ATOM 411 NZ LYS A 25 12.326 5.792 11.112 1.00 0.00 N ATOM 0 H LYS A 25 7.934 3.612 7.922 1.00 0.00 H new ATOM 0 HA LYS A 25 8.797 3.762 5.234 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.960 4.462 6.288 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.577 5.354 6.890 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.521 3.768 8.873 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.026 3.082 8.294 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.134 5.276 8.468 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.625 6.030 8.940 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.537 4.665 10.985 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.978 3.794 10.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.493 5.517 12.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.236 5.867 10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.840 6.711 11.086 1.00 0.00 H new ATOM 425 N ASN A 26 9.471 1.009 6.654 1.00 0.00 N ATOM 426 CA ASN A 26 10.122 -0.276 6.461 1.00 0.00 C ATOM 427 C ASN A 26 9.114 -1.420 6.494 1.00 0.00 C ATOM 428 O ASN A 26 9.481 -2.569 6.737 1.00 0.00 O ATOM 429 CB ASN A 26 11.188 -0.495 7.534 1.00 0.00 C ATOM 430 CG ASN A 26 10.602 -0.482 8.932 1.00 0.00 C ATOM 431 OD1 ASN A 26 9.464 -0.059 9.136 1.00 0.00 O ATOM 432 ND2 ASN A 26 11.377 -0.947 9.904 1.00 0.00 N ATOM 0 H ASN A 26 8.730 1.015 7.355 1.00 0.00 H new ATOM 0 HA ASN A 26 10.594 -0.265 5.478 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.687 -1.448 7.359 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.948 0.282 7.453 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.035 -0.963 10.865 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.314 -1.288 9.690 1.00 0.00 H new ATOM 439 N GLU A 27 7.848 -1.106 6.246 1.00 0.00 N ATOM 440 CA GLU A 27 6.801 -2.116 6.247 1.00 0.00 C ATOM 441 C GLU A 27 6.496 -2.576 4.824 1.00 0.00 C ATOM 442 O GLU A 27 6.480 -1.774 3.890 1.00 0.00 O ATOM 443 CB GLU A 27 5.535 -1.562 6.906 1.00 0.00 C ATOM 444 CG GLU A 27 4.339 -2.502 6.837 1.00 0.00 C ATOM 445 CD GLU A 27 4.551 -3.784 7.624 1.00 0.00 C ATOM 446 OE1 GLU A 27 5.553 -3.870 8.364 1.00 0.00 O ATOM 447 OE2 GLU A 27 3.711 -4.701 7.499 1.00 0.00 O ATOM 0 H GLU A 27 7.524 -0.161 6.042 1.00 0.00 H new ATOM 0 HA GLU A 27 7.151 -2.975 6.819 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.749 -1.339 7.951 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.271 -0.619 6.427 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.457 -1.988 7.219 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.137 -2.750 5.795 1.00 0.00 H new ATOM 455 N ARG A 28 6.253 -3.871 4.671 1.00 0.00 N ATOM 456 CA ARG A 28 5.943 -4.446 3.376 1.00 0.00 C ATOM 457 C ARG A 28 4.437 -4.623 3.215 1.00 0.00 C ATOM 458 O ARG A 28 3.796 -5.314 4.007 1.00 0.00 O ATOM 459 CB ARG A 28 6.649 -5.791 3.234 1.00 0.00 C ATOM 460 CG ARG A 28 6.244 -6.809 4.290 1.00 0.00 C ATOM 461 CD ARG A 28 7.125 -8.043 4.243 1.00 0.00 C ATOM 462 NE ARG A 28 6.701 -9.050 5.213 1.00 0.00 N ATOM 463 CZ ARG A 28 7.058 -9.052 6.499 1.00 0.00 C ATOM 464 NH1 ARG A 28 7.847 -8.102 6.986 1.00 0.00 N ATOM 465 NH2 ARG A 28 6.617 -10.008 7.302 1.00 0.00 N ATOM 0 H ARG A 28 6.266 -4.545 5.437 1.00 0.00 H new ATOM 0 HA ARG A 28 6.293 -3.770 2.596 1.00 0.00 H new ATOM 0 HB2 ARG A 28 6.436 -6.201 2.247 1.00 0.00 H new ATOM 0 HB3 ARG A 28 7.726 -5.633 3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 28 6.307 -6.354 5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 28 5.204 -7.098 4.138 1.00 0.00 H new ATOM 0 HD2 ARG A 28 7.099 -8.470 3.241 1.00 0.00 H new ATOM 0 HD3 ARG A 28 8.159 -7.759 4.442 1.00 0.00 H new ATOM 0 HE ARG A 28 6.092 -9.800 4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 28 8.188 -7.359 6.375 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.113 -8.115 7.971 1.00 0.00 H new ATOM 0 HH21 ARG A 28 6.007 -10.739 6.937 1.00 0.00 H new ATOM 0 HH22 ARG A 28 6.888 -10.013 8.285 1.00 0.00 H new ATOM 479 N LEU A 29 3.873 -3.981 2.196 1.00 0.00 N ATOM 480 CA LEU A 29 2.440 -4.052 1.949 1.00 0.00 C ATOM 481 C LEU A 29 2.128 -4.778 0.644 1.00 0.00 C ATOM 482 O LEU A 29 2.899 -4.720 -0.315 1.00 0.00 O ATOM 483 CB LEU A 29 1.855 -2.642 1.907 1.00 0.00 C ATOM 484 CG LEU A 29 2.240 -1.739 3.083 1.00 0.00 C ATOM 485 CD1 LEU A 29 1.995 -2.447 4.407 1.00 0.00 C ATOM 486 CD2 LEU A 29 3.689 -1.288 2.970 1.00 0.00 C ATOM 0 H LEU A 29 4.388 -3.406 1.529 1.00 0.00 H new ATOM 0 HA LEU A 29 1.987 -4.618 2.763 1.00 0.00 H new ATOM 0 HB2 LEU A 29 2.173 -2.162 0.982 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.768 -2.718 1.869 1.00 0.00 H new ATOM 0 HG LEU A 29 1.608 -0.851 3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.275 -1.788 5.229 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.939 -2.705 4.492 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.595 -3.356 4.450 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.938 -0.648 3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.343 -2.160 2.970 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.826 -0.732 2.042 1.00 0.00 H new ATOM 498 N TRP A 30 0.989 -5.462 0.622 1.00 0.00 N ATOM 499 CA TRP A 30 0.559 -6.206 -0.555 1.00 0.00 C ATOM 500 C TRP A 30 -0.478 -5.417 -1.352 1.00 0.00 C ATOM 501 O TRP A 30 -1.606 -5.222 -0.897 1.00 0.00 O ATOM 502 CB TRP A 30 -0.024 -7.558 -0.133 1.00 0.00 C ATOM 503 CG TRP A 30 0.983 -8.460 0.515 1.00 0.00 C ATOM 504 CD1 TRP A 30 1.948 -9.190 -0.118 1.00 0.00 C ATOM 505 CD2 TRP A 30 1.125 -8.729 1.915 1.00 0.00 C ATOM 506 NE1 TRP A 30 2.690 -9.899 0.800 1.00 0.00 N ATOM 507 CE2 TRP A 30 2.210 -9.639 2.058 1.00 0.00 C ATOM 508 CE3 TRP A 30 0.442 -8.290 3.076 1.00 0.00 C ATOM 509 CZ2 TRP A 30 2.628 -10.118 3.320 1.00 0.00 C ATOM 510 CZ3 TRP A 30 0.855 -8.765 4.325 1.00 0.00 C ATOM 511 CH2 TRP A 30 1.940 -9.671 4.439 1.00 0.00 C ATOM 0 H TRP A 30 0.344 -5.516 1.411 1.00 0.00 H new ATOM 0 HA TRP A 30 1.428 -6.370 -1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -0.850 -7.390 0.558 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -0.438 -8.057 -1.009 1.00 0.00 H new ATOM 0 HD1 TRP A 30 2.107 -9.209 -1.186 1.00 0.00 H new ATOM 0 HE1 TRP A 30 3.471 -10.518 0.580 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -0.385 -7.599 2.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.454 -10.808 3.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 0.340 -8.437 5.216 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.237 -10.020 5.417 1.00 0.00 H new ATOM 522 N LEU A 31 -0.090 -4.965 -2.543 1.00 0.00 N ATOM 523 CA LEU A 31 -0.991 -4.199 -3.402 1.00 0.00 C ATOM 524 C LEU A 31 -2.056 -5.102 -4.011 1.00 0.00 C ATOM 525 O LEU A 31 -1.809 -6.277 -4.279 1.00 0.00 O ATOM 526 CB LEU A 31 -0.211 -3.502 -4.518 1.00 0.00 C ATOM 527 CG LEU A 31 0.833 -2.480 -4.059 1.00 0.00 C ATOM 528 CD1 LEU A 31 1.750 -2.095 -5.213 1.00 0.00 C ATOM 529 CD2 LEU A 31 0.154 -1.247 -3.489 1.00 0.00 C ATOM 0 H LEU A 31 0.840 -5.115 -2.934 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.478 -3.445 -2.784 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.291 -4.263 -5.116 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.922 -2.999 -5.174 1.00 0.00 H new ATOM 0 HG LEU A 31 1.438 -2.936 -3.276 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.485 -1.368 -4.867 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.264 -2.983 -5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.159 -1.658 -6.018 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.910 -0.531 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.475 -0.792 -4.254 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.461 -1.532 -2.636 1.00 0.00 H new ATOM 541 N LEU A 32 -3.242 -4.545 -4.218 1.00 0.00 N ATOM 542 CA LEU A 32 -4.354 -5.295 -4.786 1.00 0.00 C ATOM 543 C LEU A 32 -4.670 -4.833 -6.210 1.00 0.00 C ATOM 544 O LEU A 32 -5.125 -5.622 -7.040 1.00 0.00 O ATOM 545 CB LEU A 32 -5.587 -5.143 -3.894 1.00 0.00 C ATOM 546 CG LEU A 32 -5.435 -5.704 -2.475 1.00 0.00 C ATOM 547 CD1 LEU A 32 -4.945 -4.628 -1.517 1.00 0.00 C ATOM 548 CD2 LEU A 32 -6.751 -6.292 -1.988 1.00 0.00 C ATOM 0 H LEU A 32 -3.459 -3.572 -4.000 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.068 -6.346 -4.835 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -5.838 -4.085 -3.825 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -6.429 -5.640 -4.376 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.691 -6.500 -2.503 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.845 -5.050 -0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.977 -4.256 -1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.662 -3.807 -1.495 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.623 -6.685 -0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.516 -5.515 -1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.058 -7.098 -2.655 1.00 0.00 H new ATOM 560 N ASP A 33 -4.430 -3.554 -6.488 1.00 0.00 N ATOM 561 CA ASP A 33 -4.696 -2.991 -7.812 1.00 0.00 C ATOM 562 C ASP A 33 -3.536 -2.150 -8.300 1.00 0.00 C ATOM 563 O ASP A 33 -2.888 -2.485 -9.288 1.00 0.00 O ATOM 564 CB ASP A 33 -5.976 -2.155 -7.783 1.00 0.00 C ATOM 565 CG ASP A 33 -7.220 -3.015 -7.654 1.00 0.00 C ATOM 566 OD1 ASP A 33 -7.139 -4.225 -7.957 1.00 0.00 O ATOM 567 OD2 ASP A 33 -8.273 -2.480 -7.250 1.00 0.00 O ATOM 0 H ASP A 33 -4.052 -2.887 -5.815 1.00 0.00 H new ATOM 0 HA ASP A 33 -4.824 -3.821 -8.507 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.932 -1.455 -6.948 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.040 -1.560 -8.694 1.00 0.00 H new ATOM 573 N ASP A 34 -3.310 -1.047 -7.614 1.00 0.00 N ATOM 574 CA ASP A 34 -2.246 -0.103 -7.954 1.00 0.00 C ATOM 575 C ASP A 34 -2.283 0.322 -9.427 1.00 0.00 C ATOM 576 O ASP A 34 -1.302 0.866 -9.934 1.00 0.00 O ATOM 577 CB ASP A 34 -0.860 -0.668 -7.607 1.00 0.00 C ATOM 578 CG ASP A 34 -0.426 -1.808 -8.510 1.00 0.00 C ATOM 579 OD1 ASP A 34 -0.649 -2.978 -8.139 1.00 0.00 O ATOM 580 OD2 ASP A 34 0.132 -1.527 -9.593 1.00 0.00 O ATOM 0 H ASP A 34 -3.859 -0.772 -6.799 1.00 0.00 H new ATOM 0 HA ASP A 34 -2.427 0.785 -7.348 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.124 0.134 -7.669 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.867 -1.016 -6.574 1.00 0.00 H new ATOM 586 N SER A 35 -3.404 0.086 -10.110 1.00 0.00 N ATOM 587 CA SER A 35 -3.520 0.475 -11.514 1.00 0.00 C ATOM 588 C SER A 35 -3.783 1.975 -11.644 1.00 0.00 C ATOM 589 O SER A 35 -3.300 2.624 -12.573 1.00 0.00 O ATOM 590 CB SER A 35 -4.640 -0.310 -12.202 1.00 0.00 C ATOM 591 OG SER A 35 -4.294 -1.678 -12.341 1.00 0.00 O ATOM 0 H SER A 35 -4.232 -0.365 -9.721 1.00 0.00 H new ATOM 0 HA SER A 35 -2.574 0.243 -12.003 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.559 -0.221 -11.623 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.839 0.119 -13.184 1.00 0.00 H new ATOM 0 HG SER A 35 -5.026 -2.158 -12.782 1.00 0.00 H new ATOM 597 N LYS A 36 -4.554 2.516 -10.706 1.00 0.00 N ATOM 598 CA LYS A 36 -4.896 3.938 -10.704 1.00 0.00 C ATOM 599 C LYS A 36 -3.918 4.747 -9.876 1.00 0.00 C ATOM 600 O LYS A 36 -3.041 4.195 -9.213 1.00 0.00 O ATOM 601 CB LYS A 36 -6.296 4.135 -10.139 1.00 0.00 C ATOM 602 CG LYS A 36 -7.408 3.790 -11.117 1.00 0.00 C ATOM 603 CD LYS A 36 -7.495 4.808 -12.244 1.00 0.00 C ATOM 604 CE LYS A 36 -8.588 4.446 -13.237 1.00 0.00 C ATOM 605 NZ LYS A 36 -8.756 5.488 -14.287 1.00 0.00 N ATOM 0 H LYS A 36 -4.957 1.989 -9.932 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.851 4.286 -11.736 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.407 3.520 -9.246 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -6.409 5.173 -9.827 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.233 2.798 -11.534 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -8.360 3.749 -10.588 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.692 5.796 -11.829 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.537 4.864 -12.760 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.349 3.492 -13.708 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.530 4.312 -12.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.511 5.202 -14.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.010 6.393 -13.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.865 5.599 -14.812 1.00 0.00 H new ATOM 619 N THR A 37 -4.098 6.065 -9.899 1.00 0.00 N ATOM 620 CA THR A 37 -3.255 6.961 -9.123 1.00 0.00 C ATOM 621 C THR A 37 -3.358 6.610 -7.639 1.00 0.00 C ATOM 622 O THR A 37 -2.412 6.802 -6.876 1.00 0.00 O ATOM 623 CB THR A 37 -3.666 8.416 -9.358 1.00 0.00 C ATOM 624 OG1 THR A 37 -3.803 8.682 -10.744 1.00 0.00 O ATOM 625 CG2 THR A 37 -2.676 9.410 -8.801 1.00 0.00 C ATOM 0 H THR A 37 -4.820 6.533 -10.447 1.00 0.00 H new ATOM 0 HA THR A 37 -2.220 6.842 -9.444 1.00 0.00 H new ATOM 0 HB THR A 37 -4.615 8.536 -8.836 1.00 0.00 H new ATOM 0 HG1 THR A 37 -4.068 9.617 -10.873 1.00 0.00 H new ATOM 0 HG21 THR A 37 -3.026 10.423 -9.001 1.00 0.00 H new ATOM 0 HG22 THR A 37 -2.581 9.265 -7.725 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.706 9.261 -9.275 1.00 0.00 H new ATOM 633 N TRP A 38 -4.507 6.051 -7.253 1.00 0.00 N ATOM 634 CA TRP A 38 -4.730 5.621 -5.875 1.00 0.00 C ATOM 635 C TRP A 38 -4.508 4.117 -5.802 1.00 0.00 C ATOM 636 O TRP A 38 -5.043 3.368 -6.619 1.00 0.00 O ATOM 637 CB TRP A 38 -6.132 6.005 -5.401 1.00 0.00 C ATOM 638 CG TRP A 38 -6.336 7.490 -5.337 1.00 0.00 C ATOM 639 CD1 TRP A 38 -6.441 8.355 -6.390 1.00 0.00 C ATOM 640 CD2 TRP A 38 -6.444 8.282 -4.150 1.00 0.00 C ATOM 641 NE1 TRP A 38 -6.609 9.645 -5.932 1.00 0.00 N ATOM 642 CE2 TRP A 38 -6.617 9.633 -4.560 1.00 0.00 C ATOM 643 CE3 TRP A 38 -6.416 7.984 -2.767 1.00 0.00 C ATOM 644 CZ2 TRP A 38 -6.755 10.688 -3.629 1.00 0.00 C ATOM 645 CZ3 TRP A 38 -6.553 9.026 -1.845 1.00 0.00 C ATOM 646 CH2 TRP A 38 -6.721 10.365 -2.279 1.00 0.00 C ATOM 0 H TRP A 38 -5.297 5.886 -7.877 1.00 0.00 H new ATOM 0 HA TRP A 38 -4.028 6.124 -5.210 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -6.870 5.570 -6.074 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -6.308 5.576 -4.415 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -6.399 8.069 -7.431 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -6.711 10.474 -6.518 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -6.291 6.966 -2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -6.882 11.709 -3.956 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.531 8.808 -0.788 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -6.825 11.150 -1.545 1.00 0.00 H new ATOM 657 N TRP A 39 -3.664 3.676 -4.874 1.00 0.00 N ATOM 658 CA TRP A 39 -3.327 2.259 -4.779 1.00 0.00 C ATOM 659 C TRP A 39 -3.936 1.562 -3.567 1.00 0.00 C ATOM 660 O TRP A 39 -3.756 2.000 -2.431 1.00 0.00 O ATOM 661 CB TRP A 39 -1.807 2.107 -4.720 1.00 0.00 C ATOM 662 CG TRP A 39 -1.104 2.440 -6.003 1.00 0.00 C ATOM 663 CD1 TRP A 39 -1.621 3.084 -7.093 1.00 0.00 C ATOM 664 CD2 TRP A 39 0.255 2.141 -6.320 1.00 0.00 C ATOM 665 NE1 TRP A 39 -0.671 3.196 -8.079 1.00 0.00 N ATOM 666 CE2 TRP A 39 0.498 2.627 -7.635 1.00 0.00 C ATOM 667 CE3 TRP A 39 1.303 1.500 -5.619 1.00 0.00 C ATOM 668 CZ2 TRP A 39 1.755 2.489 -8.262 1.00 0.00 C ATOM 669 CZ3 TRP A 39 2.546 1.362 -6.236 1.00 0.00 C ATOM 670 CH2 TRP A 39 2.765 1.855 -7.549 1.00 0.00 C ATOM 0 H TRP A 39 -3.205 4.271 -4.184 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.747 1.781 -5.664 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -1.420 2.750 -3.929 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -1.566 1.081 -4.443 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -2.633 3.453 -7.168 1.00 0.00 H new ATOM 0 HE1 TRP A 39 -0.811 3.630 -8.991 1.00 0.00 H new ATOM 0 HE3 TRP A 39 1.143 1.123 -4.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 1.926 2.863 -9.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 3.352 0.874 -5.708 1.00 0.00 H new ATOM 0 HH2 TRP A 39 3.737 1.735 -8.003 1.00 0.00 H new ATOM 681 N ARG A 40 -4.610 0.438 -3.820 1.00 0.00 N ATOM 682 CA ARG A 40 -5.197 -0.360 -2.749 1.00 0.00 C ATOM 683 C ARG A 40 -4.159 -1.352 -2.241 1.00 0.00 C ATOM 684 O ARG A 40 -3.449 -1.971 -3.033 1.00 0.00 O ATOM 685 CB ARG A 40 -6.436 -1.118 -3.236 1.00 0.00 C ATOM 686 CG ARG A 40 -7.165 -1.864 -2.127 1.00 0.00 C ATOM 687 CD ARG A 40 -8.304 -2.715 -2.669 1.00 0.00 C ATOM 688 NE ARG A 40 -9.537 -1.945 -2.852 1.00 0.00 N ATOM 689 CZ ARG A 40 -10.745 -2.496 -3.001 1.00 0.00 C ATOM 690 NH1 ARG A 40 -10.892 -3.814 -2.986 1.00 0.00 N ATOM 691 NH2 ARG A 40 -11.813 -1.726 -3.164 1.00 0.00 N ATOM 0 H ARG A 40 -4.761 0.063 -4.756 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.505 0.310 -1.946 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -7.124 -0.413 -3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.138 -1.829 -4.007 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.459 -2.500 -1.593 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -7.558 -1.148 -1.406 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -8.006 -3.151 -3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -8.493 -3.542 -1.985 1.00 0.00 H new ATOM 0 HE ARG A 40 -9.469 -0.927 -2.867 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -10.079 -4.416 -2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -11.818 -4.225 -3.101 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -11.713 -0.711 -3.176 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -12.734 -2.149 -3.278 1.00 0.00 H new ATOM 705 N VAL A 41 -4.054 -1.492 -0.927 1.00 0.00 N ATOM 706 CA VAL A 41 -3.073 -2.400 -0.347 1.00 0.00 C ATOM 707 C VAL A 41 -3.610 -3.054 0.932 1.00 0.00 C ATOM 708 O VAL A 41 -4.577 -2.572 1.523 1.00 0.00 O ATOM 709 CB VAL A 41 -1.742 -1.641 -0.084 1.00 0.00 C ATOM 710 CG1 VAL A 41 -1.741 -0.912 1.258 1.00 0.00 C ATOM 711 CG2 VAL A 41 -0.548 -2.575 -0.192 1.00 0.00 C ATOM 0 H VAL A 41 -4.629 -0.994 -0.248 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.877 -3.204 -1.057 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.657 -0.881 -0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.789 -0.398 1.392 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.552 -0.184 1.277 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.881 -1.633 2.064 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.369 -2.017 -0.003 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -0.644 -3.374 0.543 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.512 -3.005 -1.193 1.00 0.00 H new ATOM 721 N ARG A 42 -2.988 -4.156 1.348 1.00 0.00 N ATOM 722 CA ARG A 42 -3.426 -4.865 2.546 1.00 0.00 C ATOM 723 C ARG A 42 -2.313 -4.948 3.589 1.00 0.00 C ATOM 724 O ARG A 42 -1.137 -5.088 3.252 1.00 0.00 O ATOM 725 CB ARG A 42 -3.890 -6.276 2.174 1.00 0.00 C ATOM 726 CG ARG A 42 -4.389 -7.087 3.356 1.00 0.00 C ATOM 727 CD ARG A 42 -4.901 -8.452 2.922 1.00 0.00 C ATOM 728 NE ARG A 42 -5.400 -9.234 4.054 1.00 0.00 N ATOM 729 CZ ARG A 42 -6.216 -10.282 3.941 1.00 0.00 C ATOM 730 NH1 ARG A 42 -6.634 -10.691 2.750 1.00 0.00 N ATOM 731 NH2 ARG A 42 -6.617 -10.926 5.029 1.00 0.00 N ATOM 0 H ARG A 42 -2.186 -4.574 0.877 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.254 -4.306 2.981 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -4.686 -6.203 1.433 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.064 -6.808 1.703 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -3.582 -7.213 4.078 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.187 -6.542 3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -5.698 -8.324 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.099 -9.000 2.428 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.104 -8.959 4.991 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -6.331 -10.202 1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -7.258 -11.494 2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.301 -10.619 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -7.241 -11.728 4.946 1.00 0.00 H new ATOM 745 N ASN A 43 -2.702 -4.858 4.860 1.00 0.00 N ATOM 746 CA ASN A 43 -1.742 -4.921 5.965 1.00 0.00 C ATOM 747 C ASN A 43 -1.957 -6.173 6.818 1.00 0.00 C ATOM 748 O ASN A 43 -3.023 -6.788 6.778 1.00 0.00 O ATOM 749 CB ASN A 43 -1.855 -3.671 6.844 1.00 0.00 C ATOM 750 CG ASN A 43 -0.785 -3.623 7.920 1.00 0.00 C ATOM 751 OD1 ASN A 43 0.404 -3.775 7.637 1.00 0.00 O ATOM 752 ND2 ASN A 43 -1.201 -3.409 9.164 1.00 0.00 N ATOM 0 H ASN A 43 -3.673 -4.741 5.151 1.00 0.00 H new ATOM 0 HA ASN A 43 -0.743 -4.968 5.532 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.778 -2.782 6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.839 -3.647 7.312 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -0.526 -3.366 9.927 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.196 -3.288 9.355 1.00 0.00 H new ATOM 759 N ALA A 44 -0.934 -6.542 7.592 1.00 0.00 N ATOM 760 CA ALA A 44 -1.002 -7.719 8.458 1.00 0.00 C ATOM 761 C ALA A 44 -2.167 -7.634 9.440 1.00 0.00 C ATOM 762 O ALA A 44 -2.615 -8.649 9.974 1.00 0.00 O ATOM 763 CB ALA A 44 0.308 -7.894 9.211 1.00 0.00 C ATOM 0 H ALA A 44 -0.047 -6.041 7.636 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.170 -8.587 7.821 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.245 -8.773 9.852 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.123 -8.022 8.499 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.497 -7.012 9.823 1.00 0.00 H new ATOM 769 N ALA A 45 -2.659 -6.419 9.673 1.00 0.00 N ATOM 770 CA ALA A 45 -3.775 -6.203 10.584 1.00 0.00 C ATOM 771 C ALA A 45 -5.123 -6.500 9.920 1.00 0.00 C ATOM 772 O ALA A 45 -6.172 -6.237 10.508 1.00 0.00 O ATOM 773 CB ALA A 45 -3.755 -4.774 11.106 1.00 0.00 C ATOM 0 H ALA A 45 -2.299 -5.568 9.241 1.00 0.00 H new ATOM 0 HA ALA A 45 -3.658 -6.897 11.416 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -4.593 -4.623 11.786 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.820 -4.594 11.637 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.837 -4.080 10.270 1.00 0.00 H new ATOM 779 N ASN A 46 -5.096 -7.027 8.689 1.00 0.00 N ATOM 780 CA ASN A 46 -6.308 -7.338 7.948 1.00 0.00 C ATOM 781 C ASN A 46 -7.059 -6.066 7.563 1.00 0.00 C ATOM 782 O ASN A 46 -8.271 -6.084 7.350 1.00 0.00 O ATOM 783 CB ASN A 46 -7.207 -8.280 8.747 1.00 0.00 C ATOM 784 CG ASN A 46 -6.585 -9.652 8.922 1.00 0.00 C ATOM 785 OD1 ASN A 46 -5.750 -10.074 8.120 1.00 0.00 O ATOM 786 ND2 ASN A 46 -6.988 -10.356 9.973 1.00 0.00 N ATOM 0 H ASN A 46 -4.235 -7.246 8.188 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.017 -7.845 7.028 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -7.407 -7.846 9.727 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.167 -8.380 8.241 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -6.604 -11.286 10.142 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -7.682 -9.967 10.612 1.00 0.00 H new ATOM 793 N ARG A 47 -6.318 -4.965 7.449 1.00 0.00 N ATOM 794 CA ARG A 47 -6.892 -3.685 7.060 1.00 0.00 C ATOM 795 C ARG A 47 -6.386 -3.296 5.678 1.00 0.00 C ATOM 796 O ARG A 47 -5.182 -3.315 5.423 1.00 0.00 O ATOM 797 CB ARG A 47 -6.536 -2.602 8.078 1.00 0.00 C ATOM 798 CG ARG A 47 -7.216 -2.787 9.422 1.00 0.00 C ATOM 799 CD ARG A 47 -6.816 -1.697 10.402 1.00 0.00 C ATOM 800 NE ARG A 47 -7.457 -1.870 11.704 1.00 0.00 N ATOM 801 CZ ARG A 47 -8.758 -1.683 11.925 1.00 0.00 C ATOM 802 NH1 ARG A 47 -9.562 -1.302 10.940 1.00 0.00 N ATOM 803 NH2 ARG A 47 -9.256 -1.874 13.138 1.00 0.00 N ATOM 0 H ARG A 47 -5.313 -4.938 7.622 1.00 0.00 H new ATOM 0 HA ARG A 47 -7.977 -3.781 7.031 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -5.456 -2.593 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -6.811 -1.628 7.672 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -8.298 -2.779 9.288 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -6.953 -3.762 9.833 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.733 -1.702 10.527 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -7.085 -0.724 9.992 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.873 -2.151 12.492 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -9.186 -1.150 10.004 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -10.556 -1.161 11.119 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.644 -2.164 13.901 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -10.251 -1.731 13.309 1.00 0.00 H new ATOM 817 N THR A 48 -7.303 -2.962 4.782 1.00 0.00 N ATOM 818 CA THR A 48 -6.929 -2.589 3.421 1.00 0.00 C ATOM 819 C THR A 48 -7.502 -1.222 3.041 1.00 0.00 C ATOM 820 O THR A 48 -8.548 -0.818 3.549 1.00 0.00 O ATOM 821 CB THR A 48 -7.431 -3.648 2.439 1.00 0.00 C ATOM 822 OG1 THR A 48 -8.844 -3.607 2.339 1.00 0.00 O ATOM 823 CG2 THR A 48 -7.040 -5.055 2.832 1.00 0.00 C ATOM 0 H THR A 48 -8.306 -2.941 4.968 1.00 0.00 H new ATOM 0 HA THR A 48 -5.842 -2.527 3.374 1.00 0.00 H new ATOM 0 HB THR A 48 -6.961 -3.409 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 48 -9.147 -4.290 1.705 1.00 0.00 H new ATOM 0 HG21 THR A 48 -7.426 -5.759 2.095 1.00 0.00 H new ATOM 0 HG22 THR A 48 -5.954 -5.133 2.874 1.00 0.00 H new ATOM 0 HG23 THR A 48 -7.458 -5.289 3.811 1.00 0.00 H new ATOM 831 N GLY A 49 -6.814 -0.512 2.145 1.00 0.00 N ATOM 832 CA GLY A 49 -7.287 0.799 1.727 1.00 0.00 C ATOM 833 C GLY A 49 -6.491 1.398 0.570 1.00 0.00 C ATOM 834 O GLY A 49 -5.472 0.844 0.164 1.00 0.00 O ATOM 0 H GLY A 49 -5.946 -0.818 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.334 0.721 1.434 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.243 1.479 2.577 1.00 0.00 H new ATOM 838 N TYR A 50 -6.968 2.534 0.036 1.00 0.00 N ATOM 839 CA TYR A 50 -6.307 3.204 -1.093 1.00 0.00 C ATOM 840 C TYR A 50 -5.386 4.336 -0.634 1.00 0.00 C ATOM 841 O TYR A 50 -5.860 5.392 -0.222 1.00 0.00 O ATOM 842 CB TYR A 50 -7.349 3.807 -2.045 1.00 0.00 C ATOM 843 CG TYR A 50 -8.037 2.812 -2.954 1.00 0.00 C ATOM 844 CD1 TYR A 50 -7.414 2.353 -4.134 1.00 0.00 C ATOM 845 CD2 TYR A 50 -9.329 2.335 -2.654 1.00 0.00 C ATOM 846 CE1 TYR A 50 -8.062 1.444 -4.985 1.00 0.00 C ATOM 847 CE2 TYR A 50 -9.978 1.426 -3.496 1.00 0.00 C ATOM 848 CZ TYR A 50 -9.341 0.984 -4.660 1.00 0.00 C ATOM 849 OH TYR A 50 -9.981 0.093 -5.494 1.00 0.00 O ATOM 0 H TYR A 50 -7.809 3.007 0.369 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.714 2.441 -1.598 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -8.107 4.319 -1.452 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -6.862 4.563 -2.661 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.425 2.706 -4.386 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -9.826 2.677 -1.759 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.575 1.102 -5.886 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -10.966 1.067 -3.248 1.00 0.00 H new ATOM 0 HH TYR A 50 -10.861 -0.128 -5.124 1.00 0.00 H new ATOM 859 N VAL A 51 -4.074 4.125 -0.743 1.00 0.00 N ATOM 860 CA VAL A 51 -3.104 5.150 -0.364 1.00 0.00 C ATOM 861 C VAL A 51 -2.122 5.425 -1.496 1.00 0.00 C ATOM 862 O VAL A 51 -1.281 4.582 -1.799 1.00 0.00 O ATOM 863 CB VAL A 51 -2.272 4.740 0.863 1.00 0.00 C ATOM 864 CG1 VAL A 51 -3.089 4.880 2.125 1.00 0.00 C ATOM 865 CG2 VAL A 51 -1.742 3.323 0.718 1.00 0.00 C ATOM 0 H VAL A 51 -3.661 3.259 -1.089 1.00 0.00 H new ATOM 0 HA VAL A 51 -3.692 6.038 -0.133 1.00 0.00 H new ATOM 0 HB VAL A 51 -1.415 5.410 0.930 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -2.485 4.586 2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -3.404 5.917 2.241 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -3.968 4.238 2.062 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -1.158 3.061 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -2.578 2.630 0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -1.110 3.260 -0.168 1.00 0.00 H new ATOM 875 N PRO A 52 -2.169 6.607 -2.128 1.00 0.00 N ATOM 876 CA PRO A 52 -1.229 6.947 -3.203 1.00 0.00 C ATOM 877 C PRO A 52 0.177 7.212 -2.663 1.00 0.00 C ATOM 878 O PRO A 52 0.818 8.201 -3.028 1.00 0.00 O ATOM 879 CB PRO A 52 -1.817 8.230 -3.789 1.00 0.00 C ATOM 880 CG PRO A 52 -2.565 8.850 -2.659 1.00 0.00 C ATOM 881 CD PRO A 52 -3.112 7.706 -1.849 1.00 0.00 C ATOM 0 HA PRO A 52 -1.120 6.140 -3.928 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.034 8.893 -4.157 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.476 8.016 -4.631 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -1.910 9.478 -2.055 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -3.369 9.488 -3.026 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.146 7.946 -0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -4.128 7.450 -2.150 1.00 0.00 H new ATOM 889 N SER A 53 0.649 6.329 -1.786 1.00 0.00 N ATOM 890 CA SER A 53 1.956 6.471 -1.187 1.00 0.00 C ATOM 891 C SER A 53 3.051 6.158 -2.186 1.00 0.00 C ATOM 892 O SER A 53 3.618 5.065 -2.183 1.00 0.00 O ATOM 893 CB SER A 53 2.074 5.556 0.041 1.00 0.00 C ATOM 894 OG SER A 53 1.581 4.242 -0.217 1.00 0.00 O ATOM 0 H SER A 53 0.134 5.504 -1.478 1.00 0.00 H new ATOM 0 HA SER A 53 2.077 7.507 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 53 3.118 5.497 0.349 1.00 0.00 H new ATOM 0 HB3 SER A 53 1.521 5.993 0.872 1.00 0.00 H new ATOM 0 HG SER A 53 2.003 3.888 -1.028 1.00 0.00 H new ATOM 900 N ASN A 54 3.380 7.140 -3.020 1.00 0.00 N ATOM 901 CA ASN A 54 4.449 6.972 -3.996 1.00 0.00 C ATOM 902 C ASN A 54 5.762 6.621 -3.285 1.00 0.00 C ATOM 903 O ASN A 54 6.691 6.088 -3.891 1.00 0.00 O ATOM 904 CB ASN A 54 4.613 8.243 -4.834 1.00 0.00 C ATOM 905 CG ASN A 54 4.949 9.457 -3.994 1.00 0.00 C ATOM 906 OD1 ASN A 54 5.095 9.363 -2.775 1.00 0.00 O ATOM 907 ND2 ASN A 54 5.071 10.608 -4.644 1.00 0.00 N ATOM 0 H ASN A 54 2.925 8.053 -3.039 1.00 0.00 H new ATOM 0 HA ASN A 54 4.187 6.153 -4.666 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.400 8.088 -5.572 1.00 0.00 H new ATOM 0 HB3 ASN A 54 3.692 8.431 -5.385 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.294 11.462 -4.132 1.00 0.00 H new ATOM 0 HD22 ASN A 54 4.941 10.639 -5.655 1.00 0.00 H new ATOM 914 N TYR A 55 5.817 6.922 -1.984 1.00 0.00 N ATOM 915 CA TYR A 55 6.982 6.650 -1.158 1.00 0.00 C ATOM 916 C TYR A 55 7.377 5.170 -1.161 1.00 0.00 C ATOM 917 O TYR A 55 8.493 4.828 -0.772 1.00 0.00 O ATOM 918 CB TYR A 55 6.688 7.094 0.269 1.00 0.00 C ATOM 919 CG TYR A 55 6.574 8.596 0.426 1.00 0.00 C ATOM 920 CD1 TYR A 55 7.724 9.400 0.553 1.00 0.00 C ATOM 921 CD2 TYR A 55 5.314 9.227 0.446 1.00 0.00 C ATOM 922 CE1 TYR A 55 7.622 10.790 0.696 1.00 0.00 C ATOM 923 CE2 TYR A 55 5.203 10.617 0.588 1.00 0.00 C ATOM 924 CZ TYR A 55 6.361 11.393 0.713 1.00 0.00 C ATOM 925 OH TYR A 55 6.257 12.758 0.854 1.00 0.00 O ATOM 0 H TYR A 55 5.048 7.363 -1.479 1.00 0.00 H new ATOM 0 HA TYR A 55 7.821 7.206 -1.576 1.00 0.00 H new ATOM 0 HB2 TYR A 55 5.759 6.631 0.600 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.478 6.728 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.700 8.937 0.540 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.419 8.630 0.350 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.513 11.393 0.793 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.230 11.086 0.601 1.00 0.00 H new ATOM 0 HH TYR A 55 5.312 13.017 0.845 1.00 0.00 H new ATOM 935 N VAL A 56 6.470 4.294 -1.589 1.00 0.00 N ATOM 936 CA VAL A 56 6.761 2.865 -1.618 1.00 0.00 C ATOM 937 C VAL A 56 6.920 2.372 -3.053 1.00 0.00 C ATOM 938 O VAL A 56 6.190 2.789 -3.952 1.00 0.00 O ATOM 939 CB VAL A 56 5.653 2.049 -0.912 1.00 0.00 C ATOM 940 CG1 VAL A 56 4.295 2.340 -1.532 1.00 0.00 C ATOM 941 CG2 VAL A 56 5.961 0.555 -0.953 1.00 0.00 C ATOM 0 H VAL A 56 5.538 4.546 -1.917 1.00 0.00 H new ATOM 0 HA VAL A 56 7.698 2.716 -1.082 1.00 0.00 H new ATOM 0 HB VAL A 56 5.623 2.354 0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.529 1.756 -1.021 1.00 0.00 H new ATOM 0 HG12 VAL A 56 4.069 3.402 -1.432 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.312 2.071 -2.588 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.166 0.006 -0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.029 0.226 -1.990 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.909 0.365 -0.449 1.00 0.00 H new ATOM 951 N GLU A 57 7.884 1.482 -3.254 1.00 0.00 N ATOM 952 CA GLU A 57 8.152 0.927 -4.575 1.00 0.00 C ATOM 953 C GLU A 57 8.357 -0.583 -4.503 1.00 0.00 C ATOM 954 O GLU A 57 8.608 -1.138 -3.433 1.00 0.00 O ATOM 955 CB GLU A 57 9.391 1.586 -5.186 1.00 0.00 C ATOM 956 CG GLU A 57 9.204 3.061 -5.503 1.00 0.00 C ATOM 957 CD GLU A 57 10.452 3.700 -6.085 1.00 0.00 C ATOM 958 OE1 GLU A 57 10.369 4.863 -6.531 1.00 0.00 O ATOM 959 OE2 GLU A 57 11.513 3.039 -6.095 1.00 0.00 O ATOM 0 H GLU A 57 8.494 1.128 -2.517 1.00 0.00 H new ATOM 0 HA GLU A 57 7.287 1.130 -5.206 1.00 0.00 H new ATOM 0 HB2 GLU A 57 10.228 1.475 -4.497 1.00 0.00 H new ATOM 0 HB3 GLU A 57 9.659 1.058 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 57 8.380 3.175 -6.208 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.921 3.590 -4.593 1.00 0.00 H new ATOM 967 N ARG A 58 8.250 -1.242 -5.653 1.00 0.00 N ATOM 968 CA ARG A 58 8.425 -2.688 -5.730 1.00 0.00 C ATOM 969 C ARG A 58 9.883 -3.073 -5.500 1.00 0.00 C ATOM 970 O ARG A 58 10.796 -2.411 -5.993 1.00 0.00 O ATOM 971 CB ARG A 58 7.960 -3.202 -7.094 1.00 0.00 C ATOM 972 CG ARG A 58 7.986 -4.715 -7.221 1.00 0.00 C ATOM 973 CD ARG A 58 7.646 -5.148 -8.636 1.00 0.00 C ATOM 974 NE ARG A 58 6.244 -4.872 -8.961 1.00 0.00 N ATOM 975 CZ ARG A 58 5.821 -4.350 -10.117 1.00 0.00 C ATOM 976 NH1 ARG A 58 6.674 -4.057 -11.091 1.00 0.00 N ATOM 977 NH2 ARG A 58 4.527 -4.128 -10.303 1.00 0.00 N ATOM 0 H ARG A 58 8.042 -0.796 -6.546 1.00 0.00 H new ATOM 0 HA ARG A 58 7.820 -3.146 -4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 58 6.945 -2.849 -7.278 1.00 0.00 H new ATOM 0 HB3 ARG A 58 8.593 -2.771 -7.869 1.00 0.00 H new ATOM 0 HG2 ARG A 58 8.973 -5.089 -6.950 1.00 0.00 H new ATOM 0 HG3 ARG A 58 7.275 -5.155 -6.522 1.00 0.00 H new ATOM 0 HD2 ARG A 58 8.293 -4.628 -9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 58 7.843 -6.214 -8.749 1.00 0.00 H new ATOM 0 HE ARG A 58 5.541 -5.094 -8.256 1.00 0.00 H new ATOM 0 HH11 ARG A 58 7.671 -4.230 -10.965 1.00 0.00 H new ATOM 0 HH12 ARG A 58 6.332 -3.659 -11.966 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.859 -4.355 -9.566 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.199 -3.730 -11.183 1.00 0.00 H new ATOM 991 N LYS A 59 10.096 -4.149 -4.748 1.00 0.00 N ATOM 992 CA LYS A 59 11.444 -4.622 -4.451 1.00 0.00 C ATOM 993 C LYS A 59 11.646 -6.048 -4.957 1.00 0.00 C ATOM 994 O LYS A 59 12.527 -6.248 -5.821 1.00 0.00 O ATOM 995 CB LYS A 59 11.708 -4.561 -2.945 1.00 0.00 C ATOM 996 CG LYS A 59 13.145 -4.881 -2.566 1.00 0.00 C ATOM 997 CD LYS A 59 13.365 -4.773 -1.065 1.00 0.00 C ATOM 998 CE LYS A 59 14.782 -5.169 -0.681 1.00 0.00 C ATOM 999 NZ LYS A 59 15.793 -4.255 -1.281 1.00 0.00 N ATOM 0 H LYS A 59 9.352 -4.710 -4.333 1.00 0.00 H new ATOM 0 HA LYS A 59 12.151 -3.971 -4.964 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.458 -3.564 -2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 59 11.043 -5.261 -2.439 1.00 0.00 H new ATOM 0 HG2 LYS A 59 13.394 -5.888 -2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 59 13.819 -4.198 -3.083 1.00 0.00 H new ATOM 0 HD2 LYS A 59 13.171 -3.751 -0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 59 12.653 -5.414 -0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 59 14.881 -5.158 0.404 1.00 0.00 H new ATOM 0 HE3 LYS A 59 14.975 -6.190 -1.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 16.729 -4.461 -0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 15.821 -4.396 -2.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 15.536 -3.269 -1.074 1.00 0.00 H new TER 1013 LYS A 59