USER MOD reduce.3.24.130724 H: found=0, std=0, add=484, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 484 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 45 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 47 GLN : amide:sc= -1.78 K(o=-1.8,f=-2.8!) USER MOD Set 2.1: A 24 ASN : amide:sc= -2.51! C(o=-1.5!,f=-25!) USER MOD Set 2.2: A 28 LYS NZ :NH3+ -136:sc= 0.993! (180deg=-2.38!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.17! C(o=-1.2!,f=-6.2!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00126 K(o=-0.0013,f=-0.55) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ -142:sc=-0.00703 (180deg=-0.13) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 10:sc= 0.234 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -51:sc= 0.607 USER MOD Single : A 43 SER OG : rot -55:sc= -0.922 USER MOD Single : A 52 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.3!) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.166 14.660 -2.105 1.00 0.00 N ATOM 2 CA LYS A 1 -2.853 13.865 -3.163 1.00 0.00 C ATOM 3 C LYS A 1 -1.825 13.102 -4.003 1.00 0.00 C ATOM 4 O LYS A 1 -1.124 13.676 -4.814 1.00 0.00 O ATOM 5 CB LYS A 1 -3.587 14.896 -4.020 1.00 0.00 C ATOM 6 CG LYS A 1 -4.009 14.253 -5.343 1.00 0.00 C ATOM 7 CD LYS A 1 -5.108 15.095 -5.993 1.00 0.00 C ATOM 8 CE LYS A 1 -5.717 14.323 -7.166 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.292 15.073 -8.381 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.874 15.173 -1.542 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.627 14.021 -1.486 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.517 15.341 -2.549 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.534 13.124 -2.745 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.463 15.269 -3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -2.941 15.753 -4.210 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -3.152 14.176 -6.012 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -4.369 13.239 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.880 15.333 -5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.697 16.042 -6.342 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.358 13.294 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.803 14.279 -7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -5.671 14.604 -9.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.654 16.047 -8.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.253 15.092 -8.432 1.00 0.00 H new ATOM 25 N ILE A 2 -1.731 11.815 -3.816 1.00 0.00 N ATOM 26 CA ILE A 2 -0.750 11.016 -4.602 1.00 0.00 C ATOM 27 C ILE A 2 -1.305 9.613 -4.866 1.00 0.00 C ATOM 28 O ILE A 2 -2.198 9.147 -4.184 1.00 0.00 O ATOM 29 CB ILE A 2 0.496 10.944 -3.721 1.00 0.00 C ATOM 30 CG1 ILE A 2 1.546 10.062 -4.396 1.00 0.00 C ATOM 31 CG2 ILE A 2 0.132 10.346 -2.363 1.00 0.00 C ATOM 32 CD1 ILE A 2 2.736 9.884 -3.453 1.00 0.00 C ATOM 0 H ILE A 2 -2.292 11.281 -3.152 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.536 11.461 -5.574 1.00 0.00 H new ATOM 0 HB ILE A 2 0.896 11.948 -3.580 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.117 9.092 -4.646 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.873 10.516 -5.331 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.023 10.296 -1.737 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.617 10.972 -1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -0.270 9.342 -2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.488 9.255 -3.930 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.169 10.858 -3.226 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.401 9.411 -2.530 1.00 0.00 H new ATOM 44 N ASP A 3 -0.780 8.937 -5.852 1.00 0.00 N ATOM 45 CA ASP A 3 -1.271 7.563 -6.165 1.00 0.00 C ATOM 46 C ASP A 3 -0.084 6.606 -6.308 1.00 0.00 C ATOM 47 O ASP A 3 0.910 6.927 -6.928 1.00 0.00 O ATOM 48 CB ASP A 3 -2.013 7.702 -7.495 1.00 0.00 C ATOM 49 CG ASP A 3 -3.148 8.716 -7.345 1.00 0.00 C ATOM 50 OD1 ASP A 3 -3.802 8.697 -6.314 1.00 0.00 O ATOM 51 OD2 ASP A 3 -3.345 9.495 -8.264 1.00 0.00 O ATOM 0 H ASP A 3 -0.031 9.277 -6.455 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.914 7.161 -5.382 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.324 8.025 -8.275 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.413 6.736 -7.803 1.00 0.00 H new ATOM 56 N GLY A 4 -0.176 5.433 -5.741 1.00 0.00 N ATOM 57 CA GLY A 4 0.955 4.466 -5.852 1.00 0.00 C ATOM 58 C GLY A 4 0.620 3.186 -5.084 1.00 0.00 C ATOM 59 O GLY A 4 -0.527 2.906 -4.795 1.00 0.00 O ATOM 0 H GLY A 4 -0.981 5.103 -5.208 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.145 4.233 -6.900 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.867 4.912 -5.454 1.00 0.00 H new ATOM 63 N TYR A 5 1.613 2.406 -4.752 1.00 0.00 N ATOM 64 CA TYR A 5 1.350 1.142 -4.003 1.00 0.00 C ATOM 65 C TYR A 5 1.853 1.265 -2.563 1.00 0.00 C ATOM 66 O TYR A 5 3.042 1.291 -2.321 1.00 0.00 O ATOM 67 CB TYR A 5 2.135 0.062 -4.750 1.00 0.00 C ATOM 68 CG TYR A 5 1.922 0.208 -6.237 1.00 0.00 C ATOM 69 CD1 TYR A 5 2.781 1.016 -6.993 1.00 0.00 C ATOM 70 CD2 TYR A 5 0.868 -0.468 -6.862 1.00 0.00 C ATOM 71 CE1 TYR A 5 2.584 1.147 -8.373 1.00 0.00 C ATOM 72 CE2 TYR A 5 0.670 -0.336 -8.241 1.00 0.00 C ATOM 73 CZ TYR A 5 1.529 0.472 -8.997 1.00 0.00 C ATOM 74 OH TYR A 5 1.335 0.602 -10.358 1.00 0.00 O ATOM 0 H TYR A 5 2.593 2.588 -4.966 1.00 0.00 H new ATOM 0 HA TYR A 5 0.286 0.911 -3.952 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.196 0.144 -4.516 1.00 0.00 H new ATOM 0 HB3 TYR A 5 1.812 -0.926 -4.423 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.595 1.538 -6.512 1.00 0.00 H new ATOM 0 HD2 TYR A 5 0.207 -1.092 -6.279 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.247 1.769 -8.956 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.145 -0.857 -8.722 1.00 0.00 H new ATOM 0 HH TYR A 5 0.560 0.067 -10.631 1.00 0.00 H new ATOM 84 N PRO A 6 0.922 1.340 -1.651 1.00 0.00 N ATOM 85 CA PRO A 6 1.270 1.466 -0.219 1.00 0.00 C ATOM 86 C PRO A 6 1.635 0.100 0.378 1.00 0.00 C ATOM 87 O PRO A 6 0.784 -0.742 0.590 1.00 0.00 O ATOM 88 CB PRO A 6 -0.009 2.003 0.411 1.00 0.00 C ATOM 89 CG PRO A 6 -1.118 1.570 -0.500 1.00 0.00 C ATOM 90 CD PRO A 6 -0.527 1.321 -1.868 1.00 0.00 C ATOM 0 HA PRO A 6 2.134 2.109 -0.048 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.149 1.604 1.416 1.00 0.00 H new ATOM 0 HB3 PRO A 6 0.024 3.089 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.593 0.666 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -1.890 2.338 -0.552 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.855 0.364 -2.274 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -0.832 2.090 -2.578 1.00 0.00 H new ATOM 98 N VAL A 7 2.891 -0.120 0.662 1.00 0.00 N ATOM 99 CA VAL A 7 3.306 -1.427 1.258 1.00 0.00 C ATOM 100 C VAL A 7 3.092 -1.398 2.773 1.00 0.00 C ATOM 101 O VAL A 7 2.498 -0.484 3.308 1.00 0.00 O ATOM 102 CB VAL A 7 4.795 -1.563 0.933 1.00 0.00 C ATOM 103 CG1 VAL A 7 4.973 -1.773 -0.572 1.00 0.00 C ATOM 104 CG2 VAL A 7 5.532 -0.292 1.360 1.00 0.00 C ATOM 0 H VAL A 7 3.648 0.546 0.508 1.00 0.00 H new ATOM 0 HA VAL A 7 2.728 -2.263 0.864 1.00 0.00 H new ATOM 0 HB VAL A 7 5.205 -2.418 1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.034 -1.870 -0.803 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.451 -2.680 -0.877 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.561 -0.919 -1.110 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.592 -0.391 1.128 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.121 0.564 0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.408 -0.142 2.433 1.00 0.00 H new ATOM 114 N ASP A 8 3.577 -2.388 3.472 1.00 0.00 N ATOM 115 CA ASP A 8 3.401 -2.406 4.951 1.00 0.00 C ATOM 116 C ASP A 8 4.275 -1.318 5.593 1.00 0.00 C ATOM 117 O ASP A 8 4.102 -0.145 5.328 1.00 0.00 O ATOM 118 CB ASP A 8 3.846 -3.806 5.383 1.00 0.00 C ATOM 119 CG ASP A 8 5.229 -4.106 4.801 1.00 0.00 C ATOM 120 OD1 ASP A 8 5.289 -4.542 3.662 1.00 0.00 O ATOM 121 OD2 ASP A 8 6.204 -3.897 5.504 1.00 0.00 O ATOM 0 H ASP A 8 4.086 -3.182 3.084 1.00 0.00 H new ATOM 0 HA ASP A 8 2.375 -2.203 5.258 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.876 -3.870 6.471 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.127 -4.550 5.040 1.00 0.00 H new ATOM 126 N TYR A 9 5.212 -1.685 6.428 1.00 0.00 N ATOM 127 CA TYR A 9 6.081 -0.654 7.065 1.00 0.00 C ATOM 128 C TYR A 9 7.533 -0.841 6.617 1.00 0.00 C ATOM 129 O TYR A 9 8.157 0.067 6.106 1.00 0.00 O ATOM 130 CB TYR A 9 5.948 -0.893 8.569 1.00 0.00 C ATOM 131 CG TYR A 9 5.307 0.311 9.220 1.00 0.00 C ATOM 132 CD1 TYR A 9 3.996 0.674 8.887 1.00 0.00 C ATOM 133 CD2 TYR A 9 6.023 1.064 10.160 1.00 0.00 C ATOM 134 CE1 TYR A 9 3.402 1.789 9.493 1.00 0.00 C ATOM 135 CE2 TYR A 9 5.430 2.178 10.765 1.00 0.00 C ATOM 136 CZ TYR A 9 4.119 2.540 10.431 1.00 0.00 C ATOM 137 OH TYR A 9 3.533 3.639 11.029 1.00 0.00 O ATOM 0 H TYR A 9 5.412 -2.649 6.695 1.00 0.00 H new ATOM 0 HA TYR A 9 5.790 0.359 6.789 1.00 0.00 H new ATOM 0 HB2 TYR A 9 5.346 -1.783 8.754 1.00 0.00 H new ATOM 0 HB3 TYR A 9 6.930 -1.076 9.006 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.443 0.094 8.163 1.00 0.00 H new ATOM 0 HD2 TYR A 9 7.034 0.784 10.418 1.00 0.00 H new ATOM 0 HE1 TYR A 9 2.391 2.069 9.236 1.00 0.00 H new ATOM 0 HE2 TYR A 9 5.983 2.758 11.489 1.00 0.00 H new ATOM 0 HH TYR A 9 4.166 4.047 11.656 1.00 0.00 H new ATOM 147 N TRP A 10 8.075 -2.015 6.803 1.00 0.00 N ATOM 148 CA TRP A 10 9.487 -2.260 6.385 1.00 0.00 C ATOM 149 C TRP A 10 9.519 -2.984 5.034 1.00 0.00 C ATOM 150 O TRP A 10 10.529 -3.532 4.640 1.00 0.00 O ATOM 151 CB TRP A 10 10.081 -3.157 7.476 1.00 0.00 C ATOM 152 CG TRP A 10 9.671 -2.658 8.825 1.00 0.00 C ATOM 153 CD1 TRP A 10 10.387 -1.805 9.592 1.00 0.00 C ATOM 154 CD2 TRP A 10 8.466 -2.971 9.577 1.00 0.00 C ATOM 155 NE1 TRP A 10 9.695 -1.572 10.767 1.00 0.00 N ATOM 156 CE2 TRP A 10 8.504 -2.269 10.805 1.00 0.00 C ATOM 157 CE3 TRP A 10 7.353 -3.788 9.314 1.00 0.00 C ATOM 158 CZ2 TRP A 10 7.473 -2.375 11.739 1.00 0.00 C ATOM 159 CZ3 TRP A 10 6.313 -3.897 10.251 1.00 0.00 C ATOM 160 CH2 TRP A 10 6.373 -3.192 11.462 1.00 0.00 C ATOM 0 H TRP A 10 7.602 -2.814 7.226 1.00 0.00 H new ATOM 0 HA TRP A 10 10.046 -1.331 6.270 1.00 0.00 H new ATOM 0 HB2 TRP A 10 9.741 -4.184 7.340 1.00 0.00 H new ATOM 0 HB3 TRP A 10 11.168 -3.168 7.398 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.343 -1.376 9.330 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.024 -0.960 11.514 1.00 0.00 H new ATOM 0 HE3 TRP A 10 7.297 -4.336 8.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 7.524 -1.830 12.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 5.462 -4.527 10.038 1.00 0.00 H new ATOM 0 HH2 TRP A 10 5.571 -3.280 12.179 1.00 0.00 H new ATOM 171 N ASN A 11 8.420 -3.001 4.328 1.00 0.00 N ATOM 172 CA ASN A 11 8.387 -3.699 3.010 1.00 0.00 C ATOM 173 C ASN A 11 8.733 -5.181 3.191 1.00 0.00 C ATOM 174 O ASN A 11 8.993 -5.890 2.239 1.00 0.00 O ATOM 175 CB ASN A 11 9.447 -2.995 2.165 1.00 0.00 C ATOM 176 CG ASN A 11 9.176 -1.490 2.158 1.00 0.00 C ATOM 177 OD1 ASN A 11 8.274 -1.020 2.821 1.00 0.00 O ATOM 178 ND2 ASN A 11 9.928 -0.709 1.434 1.00 0.00 N ATOM 0 H ASN A 11 7.543 -2.561 4.607 1.00 0.00 H new ATOM 0 HA ASN A 11 7.404 -3.659 2.542 1.00 0.00 H new ATOM 0 HB2 ASN A 11 10.440 -3.195 2.568 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.432 -3.383 1.146 1.00 0.00 H new ATOM 0 HD21 ASN A 11 9.759 0.297 1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 11 10.686 -1.104 0.877 1.00 0.00 H new ATOM 185 N CYS A 12 8.741 -5.652 4.410 1.00 0.00 N ATOM 186 CA CYS A 12 9.071 -7.084 4.664 1.00 0.00 C ATOM 187 C CYS A 12 7.798 -7.936 4.654 1.00 0.00 C ATOM 188 O CYS A 12 7.825 -9.107 4.333 1.00 0.00 O ATOM 189 CB CYS A 12 9.700 -7.091 6.057 1.00 0.00 C ATOM 190 SG CYS A 12 10.632 -8.623 6.294 1.00 0.00 S ATOM 0 H CYS A 12 8.532 -5.103 5.244 1.00 0.00 H new ATOM 0 HA CYS A 12 9.734 -7.497 3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.359 -6.231 6.174 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.924 -7.004 6.818 1.00 0.00 H new ATOM 195 N LYS A 13 6.685 -7.357 5.009 1.00 0.00 N ATOM 196 CA LYS A 13 5.412 -8.134 5.029 1.00 0.00 C ATOM 197 C LYS A 13 4.747 -8.115 3.650 1.00 0.00 C ATOM 198 O LYS A 13 3.544 -7.981 3.534 1.00 0.00 O ATOM 199 CB LYS A 13 4.531 -7.426 6.058 1.00 0.00 C ATOM 200 CG LYS A 13 5.124 -7.612 7.455 1.00 0.00 C ATOM 201 CD LYS A 13 4.636 -8.937 8.046 1.00 0.00 C ATOM 202 CE LYS A 13 4.000 -8.683 9.414 1.00 0.00 C ATOM 203 NZ LYS A 13 2.564 -8.414 9.125 1.00 0.00 N ATOM 0 H LYS A 13 6.601 -6.379 5.286 1.00 0.00 H new ATOM 0 HA LYS A 13 5.577 -9.181 5.282 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.459 -6.365 5.821 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.519 -7.830 6.025 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.213 -7.604 7.403 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.829 -6.784 8.100 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.911 -9.401 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.470 -9.632 8.144 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.116 -9.546 10.070 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.467 -7.836 9.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.059 -8.230 10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.485 -7.584 8.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.144 -9.240 8.653 1.00 0.00 H new ATOM 217 N ARG A 14 5.515 -8.253 2.604 1.00 0.00 N ATOM 218 CA ARG A 14 4.921 -8.247 1.233 1.00 0.00 C ATOM 219 C ARG A 14 4.395 -6.851 0.881 1.00 0.00 C ATOM 220 O ARG A 14 3.841 -6.158 1.712 1.00 0.00 O ATOM 221 CB ARG A 14 3.767 -9.252 1.297 1.00 0.00 C ATOM 222 CG ARG A 14 3.929 -10.292 0.186 1.00 0.00 C ATOM 223 CD ARG A 14 2.668 -11.154 0.106 1.00 0.00 C ATOM 224 NE ARG A 14 2.904 -12.271 1.063 1.00 0.00 N ATOM 225 CZ ARG A 14 2.305 -13.418 0.888 1.00 0.00 C ATOM 226 NH1 ARG A 14 2.607 -14.159 -0.142 1.00 0.00 N ATOM 227 NH2 ARG A 14 1.407 -13.823 1.745 1.00 0.00 N ATOM 0 H ARG A 14 6.528 -8.370 2.637 1.00 0.00 H new ATOM 0 HA ARG A 14 5.653 -8.509 0.469 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.753 -9.744 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.814 -8.734 1.188 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.104 -9.796 -0.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 4.799 -10.919 0.384 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.781 -10.582 0.378 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.509 -11.528 -0.905 1.00 0.00 H new ATOM 0 HE ARG A 14 3.533 -12.140 1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 14 3.310 -13.842 -0.809 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.140 -15.055 -0.280 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.173 -13.243 2.551 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.939 -14.719 1.608 1.00 0.00 H new ATOM 241 N ILE A 15 4.562 -6.438 -0.347 1.00 0.00 N ATOM 242 CA ILE A 15 4.067 -5.089 -0.757 1.00 0.00 C ATOM 243 C ILE A 15 2.542 -5.108 -0.897 1.00 0.00 C ATOM 244 O ILE A 15 1.913 -4.090 -1.116 1.00 0.00 O ATOM 245 CB ILE A 15 4.728 -4.815 -2.108 1.00 0.00 C ATOM 246 CG1 ILE A 15 4.239 -5.840 -3.135 1.00 0.00 C ATOM 247 CG2 ILE A 15 6.247 -4.926 -1.964 1.00 0.00 C ATOM 248 CD1 ILE A 15 5.111 -5.764 -4.390 1.00 0.00 C ATOM 0 H ILE A 15 5.019 -6.975 -1.084 1.00 0.00 H new ATOM 0 HA ILE A 15 4.310 -4.319 -0.024 1.00 0.00 H new ATOM 0 HB ILE A 15 4.465 -3.811 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.281 -6.843 -2.711 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.198 -5.645 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.719 -4.731 -2.927 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.597 -4.197 -1.234 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.508 -5.930 -1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.762 -6.494 -5.120 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.047 -4.764 -4.818 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.147 -5.980 -4.127 1.00 0.00 H new ATOM 260 N CYS A 16 1.944 -6.260 -0.776 1.00 0.00 N ATOM 261 CA CYS A 16 0.460 -6.349 -0.900 1.00 0.00 C ATOM 262 C CYS A 16 -0.080 -7.472 -0.010 1.00 0.00 C ATOM 263 O CYS A 16 0.610 -8.424 0.294 1.00 0.00 O ATOM 264 CB CYS A 16 0.210 -6.657 -2.377 1.00 0.00 C ATOM 265 SG CYS A 16 -1.483 -7.255 -2.606 1.00 0.00 S ATOM 0 H CYS A 16 2.418 -7.145 -0.596 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.041 -5.434 -0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.372 -5.761 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.920 -7.407 -2.726 1.00 0.00 H new ATOM 270 N TRP A 17 -1.312 -7.366 0.406 1.00 0.00 N ATOM 271 CA TRP A 17 -1.902 -8.424 1.273 1.00 0.00 C ATOM 272 C TRP A 17 -2.490 -9.543 0.411 1.00 0.00 C ATOM 273 O TRP A 17 -2.171 -9.673 -0.754 1.00 0.00 O ATOM 274 CB TRP A 17 -3.006 -7.719 2.061 1.00 0.00 C ATOM 275 CG TRP A 17 -2.894 -8.077 3.509 1.00 0.00 C ATOM 276 CD1 TRP A 17 -2.489 -9.277 3.982 1.00 0.00 C ATOM 277 CD2 TRP A 17 -3.181 -7.251 4.673 1.00 0.00 C ATOM 278 NE1 TRP A 17 -2.510 -9.241 5.365 1.00 0.00 N ATOM 279 CE2 TRP A 17 -2.928 -8.013 5.839 1.00 0.00 C ATOM 280 CE3 TRP A 17 -3.630 -5.928 4.831 1.00 0.00 C ATOM 281 CZ2 TRP A 17 -3.117 -7.482 7.115 1.00 0.00 C ATOM 282 CZ3 TRP A 17 -3.822 -5.389 6.113 1.00 0.00 C ATOM 283 CH2 TRP A 17 -3.565 -6.165 7.253 1.00 0.00 C ATOM 0 H TRP A 17 -1.936 -6.591 0.182 1.00 0.00 H new ATOM 0 HA TRP A 17 -1.162 -8.882 1.929 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.924 -6.639 1.935 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -3.984 -8.011 1.678 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -2.197 -10.124 3.379 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -2.249 -10.026 5.962 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -3.829 -5.322 3.960 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -2.919 -8.084 7.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -4.169 -4.372 6.222 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -3.713 -5.745 8.237 1.00 0.00 H new ATOM 294 N TYR A 18 -3.345 -10.351 0.973 1.00 0.00 N ATOM 295 CA TYR A 18 -3.951 -11.458 0.180 1.00 0.00 C ATOM 296 C TYR A 18 -5.413 -11.135 -0.144 1.00 0.00 C ATOM 297 O TYR A 18 -5.961 -11.608 -1.118 1.00 0.00 O ATOM 298 CB TYR A 18 -3.859 -12.689 1.081 1.00 0.00 C ATOM 299 CG TYR A 18 -4.400 -13.888 0.343 1.00 0.00 C ATOM 300 CD1 TYR A 18 -5.771 -13.989 0.082 1.00 0.00 C ATOM 301 CD2 TYR A 18 -3.530 -14.898 -0.085 1.00 0.00 C ATOM 302 CE1 TYR A 18 -6.273 -15.100 -0.605 1.00 0.00 C ATOM 303 CE2 TYR A 18 -4.032 -16.009 -0.773 1.00 0.00 C ATOM 304 CZ TYR A 18 -5.404 -16.110 -1.034 1.00 0.00 C ATOM 305 OH TYR A 18 -5.899 -17.205 -1.711 1.00 0.00 O ATOM 0 H TYR A 18 -3.650 -10.294 1.945 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.441 -11.613 -0.771 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.823 -12.864 1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.425 -12.526 1.998 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -6.442 -13.209 0.411 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.472 -14.820 0.116 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -7.332 -15.178 -0.804 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.361 -16.788 -1.103 1.00 0.00 H new ATOM 0 HH TYR A 18 -5.162 -17.810 -1.937 1.00 0.00 H new ATOM 315 N ASN A 19 -6.044 -10.331 0.665 1.00 0.00 N ATOM 316 CA ASN A 19 -7.468 -9.977 0.401 1.00 0.00 C ATOM 317 C ASN A 19 -7.548 -8.681 -0.408 1.00 0.00 C ATOM 318 O ASN A 19 -6.672 -7.842 -0.345 1.00 0.00 O ATOM 319 CB ASN A 19 -8.092 -9.786 1.784 1.00 0.00 C ATOM 320 CG ASN A 19 -8.961 -10.999 2.122 1.00 0.00 C ATOM 321 OD1 ASN A 19 -8.616 -12.117 1.796 1.00 0.00 O ATOM 322 ND2 ASN A 19 -10.082 -10.824 2.765 1.00 0.00 N ATOM 0 H ASN A 19 -5.637 -9.904 1.497 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.985 -10.744 -0.176 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.310 -9.665 2.534 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.694 -8.878 1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.669 -11.626 2.994 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.372 -9.885 3.039 1.00 0.00 H new ATOM 329 N ASN A 20 -8.592 -8.511 -1.171 1.00 0.00 N ATOM 330 CA ASN A 20 -8.724 -7.270 -1.985 1.00 0.00 C ATOM 331 C ASN A 20 -9.280 -6.129 -1.125 1.00 0.00 C ATOM 332 O ASN A 20 -9.311 -4.986 -1.538 1.00 0.00 O ATOM 333 CB ASN A 20 -9.703 -7.633 -3.102 1.00 0.00 C ATOM 334 CG ASN A 20 -8.968 -8.423 -4.187 1.00 0.00 C ATOM 335 OD1 ASN A 20 -8.508 -7.858 -5.159 1.00 0.00 O ATOM 336 ND2 ASN A 20 -8.832 -9.716 -4.060 1.00 0.00 N ATOM 0 H ASN A 20 -9.359 -9.177 -1.266 1.00 0.00 H new ATOM 0 HA ASN A 20 -7.767 -6.929 -2.379 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.526 -8.224 -2.701 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -10.138 -6.729 -3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -8.340 -10.250 -4.776 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -9.218 -10.192 -3.244 1.00 0.00 H new ATOM 343 N LYS A 21 -9.713 -6.428 0.070 1.00 0.00 N ATOM 344 CA LYS A 21 -10.259 -5.358 0.956 1.00 0.00 C ATOM 345 C LYS A 21 -9.249 -5.020 2.055 1.00 0.00 C ATOM 346 O LYS A 21 -9.066 -3.873 2.413 1.00 0.00 O ATOM 347 CB LYS A 21 -11.530 -5.952 1.564 1.00 0.00 C ATOM 348 CG LYS A 21 -12.486 -4.824 1.962 1.00 0.00 C ATOM 349 CD LYS A 21 -13.696 -5.414 2.690 1.00 0.00 C ATOM 350 CE LYS A 21 -14.917 -4.519 2.465 1.00 0.00 C ATOM 351 NZ LYS A 21 -15.428 -4.894 1.118 1.00 0.00 N ATOM 0 H LYS A 21 -9.713 -7.366 0.471 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.462 -4.436 0.412 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.013 -6.615 0.846 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.280 -6.555 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.974 -4.109 2.606 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.811 -4.279 1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.898 -6.421 2.324 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -13.486 -5.499 3.756 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.673 -4.682 3.233 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.645 -3.464 2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.760 -4.042 0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.665 -5.338 0.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.216 -5.564 1.220 1.00 0.00 H new ATOM 365 N TYR A 22 -8.591 -6.011 2.592 1.00 0.00 N ATOM 366 CA TYR A 22 -7.592 -5.751 3.668 1.00 0.00 C ATOM 367 C TYR A 22 -6.711 -4.554 3.296 1.00 0.00 C ATOM 368 O TYR A 22 -6.287 -3.797 4.145 1.00 0.00 O ATOM 369 CB TYR A 22 -6.755 -7.027 3.748 1.00 0.00 C ATOM 370 CG TYR A 22 -7.174 -7.828 4.958 1.00 0.00 C ATOM 371 CD1 TYR A 22 -8.403 -8.498 4.962 1.00 0.00 C ATOM 372 CD2 TYR A 22 -6.334 -7.899 6.077 1.00 0.00 C ATOM 373 CE1 TYR A 22 -8.792 -9.241 6.084 1.00 0.00 C ATOM 374 CE2 TYR A 22 -6.723 -8.641 7.198 1.00 0.00 C ATOM 375 CZ TYR A 22 -7.952 -9.311 7.202 1.00 0.00 C ATOM 376 OH TYR A 22 -8.335 -10.042 8.308 1.00 0.00 O ATOM 0 H TYR A 22 -8.702 -6.991 2.332 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.065 -5.513 4.621 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.888 -7.619 2.843 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.696 -6.777 3.813 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.051 -8.442 4.100 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.386 -7.381 6.075 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.739 -9.760 6.087 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.075 -8.697 8.060 1.00 0.00 H new ATOM 0 HH TYR A 22 -7.637 -9.987 8.994 1.00 0.00 H new ATOM 386 N CYS A 23 -6.434 -4.379 2.033 1.00 0.00 N ATOM 387 CA CYS A 23 -5.581 -3.231 1.612 1.00 0.00 C ATOM 388 C CYS A 23 -6.406 -1.942 1.601 1.00 0.00 C ATOM 389 O CYS A 23 -5.889 -0.865 1.805 1.00 0.00 O ATOM 390 CB CYS A 23 -5.109 -3.580 0.200 1.00 0.00 C ATOM 391 SG CYS A 23 -3.301 -3.617 0.162 1.00 0.00 S ATOM 0 H CYS A 23 -6.760 -4.979 1.276 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.743 -3.068 2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.510 -4.548 -0.100 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -5.484 -2.845 -0.512 1.00 0.00 H new ATOM 396 N ASN A 24 -7.685 -2.049 1.372 1.00 0.00 N ATOM 397 CA ASN A 24 -8.550 -0.834 1.359 1.00 0.00 C ATOM 398 C ASN A 24 -8.655 -0.271 2.782 1.00 0.00 C ATOM 399 O ASN A 24 -8.605 0.924 2.994 1.00 0.00 O ATOM 400 CB ASN A 24 -9.909 -1.344 0.844 1.00 0.00 C ATOM 401 CG ASN A 24 -11.069 -0.655 1.573 1.00 0.00 C ATOM 402 OD1 ASN A 24 -11.066 0.546 1.748 1.00 0.00 O ATOM 403 ND2 ASN A 24 -12.066 -1.375 2.009 1.00 0.00 N ATOM 0 H ASN A 24 -8.171 -2.928 1.193 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.166 -0.027 0.735 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.988 -1.160 -0.227 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.974 -2.423 0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -12.843 -0.928 2.497 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.069 -2.384 1.862 1.00 0.00 H new ATOM 410 N ASP A 25 -8.797 -1.128 3.755 1.00 0.00 N ATOM 411 CA ASP A 25 -8.902 -0.648 5.161 1.00 0.00 C ATOM 412 C ASP A 25 -7.618 0.081 5.564 1.00 0.00 C ATOM 413 O ASP A 25 -7.653 1.123 6.186 1.00 0.00 O ATOM 414 CB ASP A 25 -9.086 -1.915 5.997 1.00 0.00 C ATOM 415 CG ASP A 25 -10.278 -1.736 6.938 1.00 0.00 C ATOM 416 OD1 ASP A 25 -11.252 -1.132 6.519 1.00 0.00 O ATOM 417 OD2 ASP A 25 -10.196 -2.205 8.061 1.00 0.00 O ATOM 0 H ASP A 25 -8.845 -2.140 3.637 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.724 0.054 5.301 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.249 -2.773 5.345 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -8.183 -2.119 6.572 1.00 0.00 H new ATOM 422 N LEU A 26 -6.484 -0.459 5.208 1.00 0.00 N ATOM 423 CA LEU A 26 -5.197 0.200 5.562 1.00 0.00 C ATOM 424 C LEU A 26 -4.982 1.421 4.665 1.00 0.00 C ATOM 425 O LEU A 26 -4.575 2.474 5.117 1.00 0.00 O ATOM 426 CB LEU A 26 -4.136 -0.894 5.333 1.00 0.00 C ATOM 427 CG LEU A 26 -2.989 -0.380 4.458 1.00 0.00 C ATOM 428 CD1 LEU A 26 -2.289 0.784 5.163 1.00 0.00 C ATOM 429 CD2 LEU A 26 -1.987 -1.511 4.218 1.00 0.00 C ATOM 0 H LEU A 26 -6.395 -1.331 4.686 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.160 0.573 6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.743 -1.229 6.293 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.599 -1.759 4.859 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.386 -0.037 3.502 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.473 1.149 4.540 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.004 1.589 5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.891 0.444 6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.170 -1.147 3.595 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.590 -1.854 5.173 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.486 -2.339 3.714 1.00 0.00 H new ATOM 441 N CYS A 27 -5.262 1.291 3.399 1.00 0.00 N ATOM 442 CA CYS A 27 -5.081 2.446 2.485 1.00 0.00 C ATOM 443 C CYS A 27 -5.986 3.592 2.934 1.00 0.00 C ATOM 444 O CYS A 27 -5.657 4.751 2.777 1.00 0.00 O ATOM 445 CB CYS A 27 -5.472 1.919 1.104 1.00 0.00 C ATOM 446 SG CYS A 27 -3.982 1.299 0.279 1.00 0.00 S ATOM 0 H CYS A 27 -5.607 0.437 2.961 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.064 2.837 2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.211 1.124 1.198 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.930 2.712 0.512 1.00 0.00 H new ATOM 451 N LYS A 28 -7.114 3.282 3.517 1.00 0.00 N ATOM 452 CA LYS A 28 -8.013 4.364 4.000 1.00 0.00 C ATOM 453 C LYS A 28 -7.315 5.119 5.128 1.00 0.00 C ATOM 454 O LYS A 28 -7.549 6.292 5.343 1.00 0.00 O ATOM 455 CB LYS A 28 -9.269 3.661 4.508 1.00 0.00 C ATOM 456 CG LYS A 28 -10.490 4.214 3.769 1.00 0.00 C ATOM 457 CD LYS A 28 -10.799 3.328 2.562 1.00 0.00 C ATOM 458 CE LYS A 28 -9.734 3.535 1.486 1.00 0.00 C ATOM 459 NZ LYS A 28 -9.770 2.290 0.671 1.00 0.00 N ATOM 0 H LYS A 28 -7.448 2.332 3.678 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.262 5.086 3.222 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.188 2.586 4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.378 3.816 5.581 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.349 4.248 4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.299 5.237 3.444 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.826 2.281 2.864 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.784 3.570 2.164 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.952 4.413 0.877 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.750 3.690 1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.798 1.973 0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.279 1.548 1.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.258 2.478 -0.228 1.00 0.00 H new ATOM 473 N GLY A 29 -6.435 4.461 5.834 1.00 0.00 N ATOM 474 CA GLY A 29 -5.698 5.155 6.922 1.00 0.00 C ATOM 475 C GLY A 29 -4.894 6.277 6.277 1.00 0.00 C ATOM 476 O GLY A 29 -4.723 7.343 6.833 1.00 0.00 O ATOM 0 H GLY A 29 -6.197 3.478 5.703 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.391 5.555 7.662 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.040 4.461 7.444 1.00 0.00 H new ATOM 480 N LEU A 30 -4.419 6.040 5.084 1.00 0.00 N ATOM 481 CA LEU A 30 -3.647 7.089 4.361 1.00 0.00 C ATOM 482 C LEU A 30 -4.607 7.923 3.512 1.00 0.00 C ATOM 483 O LEU A 30 -4.221 8.556 2.550 1.00 0.00 O ATOM 484 CB LEU A 30 -2.663 6.326 3.472 1.00 0.00 C ATOM 485 CG LEU A 30 -1.586 5.675 4.340 1.00 0.00 C ATOM 486 CD1 LEU A 30 -0.862 4.597 3.533 1.00 0.00 C ATOM 487 CD2 LEU A 30 -0.579 6.738 4.786 1.00 0.00 C ATOM 0 H LEU A 30 -4.533 5.162 4.578 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.126 7.770 5.035 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.191 5.565 2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.204 7.005 2.754 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.051 5.223 5.216 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.094 4.133 4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.578 3.839 3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.397 5.049 2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.189 6.274 5.405 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.115 7.190 3.909 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.093 7.508 5.362 1.00 0.00 H new ATOM 499 N LYS A 31 -5.863 7.917 3.868 1.00 0.00 N ATOM 500 CA LYS A 31 -6.877 8.699 3.107 1.00 0.00 C ATOM 501 C LYS A 31 -6.945 8.225 1.655 1.00 0.00 C ATOM 502 O LYS A 31 -7.384 8.945 0.782 1.00 0.00 O ATOM 503 CB LYS A 31 -6.403 10.151 3.176 1.00 0.00 C ATOM 504 CG LYS A 31 -7.419 11.052 2.475 1.00 0.00 C ATOM 505 CD LYS A 31 -7.983 12.063 3.473 1.00 0.00 C ATOM 506 CE LYS A 31 -9.155 11.433 4.231 1.00 0.00 C ATOM 507 NZ LYS A 31 -9.035 11.950 5.622 1.00 0.00 N ATOM 0 H LYS A 31 -6.233 7.397 4.664 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.877 8.578 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -6.285 10.457 4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -5.426 10.249 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -6.945 11.573 1.643 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.226 10.450 2.056 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -7.206 12.371 4.173 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -8.314 12.960 2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -10.110 11.714 3.786 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -9.101 10.345 4.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -9.805 11.562 6.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.119 11.661 6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -9.097 12.988 5.613 1.00 0.00 H new ATOM 521 N ALA A 32 -6.526 7.020 1.384 1.00 0.00 N ATOM 522 CA ALA A 32 -6.578 6.520 -0.018 1.00 0.00 C ATOM 523 C ALA A 32 -7.955 5.917 -0.308 1.00 0.00 C ATOM 524 O ALA A 32 -8.168 4.730 -0.166 1.00 0.00 O ATOM 525 CB ALA A 32 -5.486 5.456 -0.100 1.00 0.00 C ATOM 0 H ALA A 32 -6.152 6.363 2.069 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.421 7.312 -0.750 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -5.460 5.038 -1.106 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.521 5.907 0.130 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.696 4.663 0.617 1.00 0.00 H new ATOM 531 N ASP A 33 -8.892 6.736 -0.709 1.00 0.00 N ATOM 532 CA ASP A 33 -10.264 6.230 -1.006 1.00 0.00 C ATOM 533 C ASP A 33 -10.196 4.882 -1.734 1.00 0.00 C ATOM 534 O ASP A 33 -10.248 3.834 -1.123 1.00 0.00 O ATOM 535 CB ASP A 33 -10.889 7.303 -1.899 1.00 0.00 C ATOM 536 CG ASP A 33 -12.307 6.884 -2.289 1.00 0.00 C ATOM 537 OD1 ASP A 33 -12.440 5.886 -2.977 1.00 0.00 O ATOM 538 OD2 ASP A 33 -13.236 7.569 -1.893 1.00 0.00 O ATOM 0 H ASP A 33 -8.765 7.739 -0.844 1.00 0.00 H new ATOM 0 HA ASP A 33 -10.848 6.060 -0.102 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -10.913 8.258 -1.375 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.282 7.445 -2.793 1.00 0.00 H new ATOM 543 N SER A 34 -10.084 4.897 -3.031 1.00 0.00 N ATOM 544 CA SER A 34 -10.017 3.609 -3.779 1.00 0.00 C ATOM 545 C SER A 34 -8.685 2.911 -3.503 1.00 0.00 C ATOM 546 O SER A 34 -7.691 3.166 -4.155 1.00 0.00 O ATOM 547 CB SER A 34 -10.122 3.998 -5.253 1.00 0.00 C ATOM 548 OG SER A 34 -11.294 4.779 -5.451 1.00 0.00 O ATOM 0 H SER A 34 -10.036 5.739 -3.605 1.00 0.00 H new ATOM 0 HA SER A 34 -10.807 2.918 -3.484 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.240 4.562 -5.556 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.158 3.104 -5.875 1.00 0.00 H new ATOM 0 HG SER A 34 -11.679 5.017 -4.582 1.00 0.00 H new ATOM 554 N GLY A 35 -8.651 2.032 -2.538 1.00 0.00 N ATOM 555 CA GLY A 35 -7.377 1.330 -2.227 1.00 0.00 C ATOM 556 C GLY A 35 -7.608 -0.181 -2.188 1.00 0.00 C ATOM 557 O GLY A 35 -8.282 -0.693 -1.319 1.00 0.00 O ATOM 0 H GLY A 35 -9.447 1.772 -1.955 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.626 1.572 -2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.989 1.672 -1.267 1.00 0.00 H new ATOM 561 N TYR A 36 -7.045 -0.899 -3.119 1.00 0.00 N ATOM 562 CA TYR A 36 -7.226 -2.377 -3.129 1.00 0.00 C ATOM 563 C TYR A 36 -5.978 -3.053 -3.702 1.00 0.00 C ATOM 564 O TYR A 36 -5.184 -2.437 -4.383 1.00 0.00 O ATOM 565 CB TYR A 36 -8.439 -2.625 -4.025 1.00 0.00 C ATOM 566 CG TYR A 36 -8.205 -1.994 -5.376 1.00 0.00 C ATOM 567 CD1 TYR A 36 -7.552 -2.716 -6.380 1.00 0.00 C ATOM 568 CD2 TYR A 36 -8.643 -0.689 -5.625 1.00 0.00 C ATOM 569 CE1 TYR A 36 -7.337 -2.134 -7.634 1.00 0.00 C ATOM 570 CE2 TYR A 36 -8.428 -0.105 -6.878 1.00 0.00 C ATOM 571 CZ TYR A 36 -7.775 -0.828 -7.884 1.00 0.00 C ATOM 572 OH TYR A 36 -7.564 -0.254 -9.120 1.00 0.00 O ATOM 0 H TYR A 36 -6.468 -0.527 -3.873 1.00 0.00 H new ATOM 0 HA TYR A 36 -7.376 -2.784 -2.129 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.609 -3.696 -4.137 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -9.335 -2.206 -3.566 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -7.214 -3.723 -6.187 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -9.147 -0.132 -4.849 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -6.833 -2.692 -8.409 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -8.765 0.903 -7.069 1.00 0.00 H new ATOM 0 HH TYR A 36 -7.931 0.655 -9.125 1.00 0.00 H new ATOM 582 N CYS A 37 -5.793 -4.315 -3.424 1.00 0.00 N ATOM 583 CA CYS A 37 -4.590 -5.022 -3.948 1.00 0.00 C ATOM 584 C CYS A 37 -4.905 -5.713 -5.275 1.00 0.00 C ATOM 585 O CYS A 37 -6.001 -6.193 -5.490 1.00 0.00 O ATOM 586 CB CYS A 37 -4.245 -6.058 -2.877 1.00 0.00 C ATOM 587 SG CYS A 37 -2.638 -5.661 -2.149 1.00 0.00 S ATOM 0 H CYS A 37 -6.421 -4.886 -2.858 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.765 -4.336 -4.141 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.014 -6.068 -2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.221 -7.056 -3.315 1.00 0.00 H new ATOM 592 N TRP A 38 -3.951 -5.777 -6.165 1.00 0.00 N ATOM 593 CA TRP A 38 -4.204 -6.451 -7.472 1.00 0.00 C ATOM 594 C TRP A 38 -4.103 -7.968 -7.291 1.00 0.00 C ATOM 595 O TRP A 38 -3.041 -8.503 -7.039 1.00 0.00 O ATOM 596 CB TRP A 38 -3.106 -5.939 -8.406 1.00 0.00 C ATOM 597 CG TRP A 38 -3.628 -5.886 -9.807 1.00 0.00 C ATOM 598 CD1 TRP A 38 -3.230 -6.697 -10.814 1.00 0.00 C ATOM 599 CD2 TRP A 38 -4.630 -4.993 -10.377 1.00 0.00 C ATOM 600 NE1 TRP A 38 -3.925 -6.363 -11.961 1.00 0.00 N ATOM 601 CE2 TRP A 38 -4.800 -5.319 -11.743 1.00 0.00 C ATOM 602 CE3 TRP A 38 -5.403 -3.944 -9.846 1.00 0.00 C ATOM 603 CZ2 TRP A 38 -5.702 -4.629 -12.554 1.00 0.00 C ATOM 604 CZ3 TRP A 38 -6.312 -3.247 -10.660 1.00 0.00 C ATOM 605 CH2 TRP A 38 -6.461 -3.589 -12.011 1.00 0.00 C ATOM 0 H TRP A 38 -3.013 -5.394 -6.045 1.00 0.00 H new ATOM 0 HA TRP A 38 -5.196 -6.238 -7.871 1.00 0.00 H new ATOM 0 HB2 TRP A 38 -2.778 -4.948 -8.091 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -2.236 -6.594 -8.355 1.00 0.00 H new ATOM 0 HD1 TRP A 38 -2.489 -7.479 -10.734 1.00 0.00 H new ATOM 0 HE1 TRP A 38 -3.806 -6.831 -12.859 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -5.297 -3.673 -8.806 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -5.813 -4.897 -13.594 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -6.899 -2.443 -10.242 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -7.161 -3.050 -12.631 1.00 0.00 H new ATOM 616 N GLY A 39 -5.204 -8.662 -7.397 1.00 0.00 N ATOM 617 CA GLY A 39 -5.180 -10.141 -7.211 1.00 0.00 C ATOM 618 C GLY A 39 -4.379 -10.806 -8.330 1.00 0.00 C ATOM 619 O GLY A 39 -4.890 -11.613 -9.081 1.00 0.00 O ATOM 0 H GLY A 39 -6.121 -8.267 -7.605 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -4.739 -10.385 -6.245 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.198 -10.530 -7.204 1.00 0.00 H new ATOM 623 N TRP A 40 -3.123 -10.483 -8.437 1.00 0.00 N ATOM 624 CA TRP A 40 -2.276 -11.103 -9.495 1.00 0.00 C ATOM 625 C TRP A 40 -0.803 -10.941 -9.127 1.00 0.00 C ATOM 626 O TRP A 40 -0.124 -11.891 -8.791 1.00 0.00 O ATOM 627 CB TRP A 40 -2.608 -10.330 -10.772 1.00 0.00 C ATOM 628 CG TRP A 40 -1.841 -10.899 -11.918 1.00 0.00 C ATOM 629 CD1 TRP A 40 -1.160 -10.170 -12.828 1.00 0.00 C ATOM 630 CD2 TRP A 40 -1.670 -12.295 -12.298 1.00 0.00 C ATOM 631 NE1 TRP A 40 -0.580 -11.028 -13.742 1.00 0.00 N ATOM 632 CE2 TRP A 40 -0.863 -12.348 -13.458 1.00 0.00 C ATOM 633 CE3 TRP A 40 -2.128 -13.507 -11.754 1.00 0.00 C ATOM 634 CZ2 TRP A 40 -0.523 -13.562 -14.058 1.00 0.00 C ATOM 635 CZ3 TRP A 40 -1.789 -14.730 -12.355 1.00 0.00 C ATOM 636 CH2 TRP A 40 -0.987 -14.757 -13.505 1.00 0.00 C ATOM 0 H TRP A 40 -2.643 -9.814 -7.836 1.00 0.00 H new ATOM 0 HA TRP A 40 -2.462 -12.170 -9.615 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -3.678 -10.385 -10.974 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.362 -9.276 -10.645 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.082 -9.093 -12.839 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.011 -10.722 -14.532 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.745 -13.498 -10.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.095 -13.577 -14.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.148 -15.655 -11.929 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.729 -15.701 -13.962 1.00 0.00 H new ATOM 647 N THR A 41 -0.312 -9.737 -9.180 1.00 0.00 N ATOM 648 CA THR A 41 1.114 -9.486 -8.829 1.00 0.00 C ATOM 649 C THR A 41 1.423 -7.995 -8.974 1.00 0.00 C ATOM 650 O THR A 41 2.517 -7.612 -9.341 1.00 0.00 O ATOM 651 CB THR A 41 1.928 -10.302 -9.835 1.00 0.00 C ATOM 652 OG1 THR A 41 3.307 -10.218 -9.503 1.00 0.00 O ATOM 653 CG2 THR A 41 1.708 -9.751 -11.246 1.00 0.00 C ATOM 0 H THR A 41 -0.840 -8.908 -9.453 1.00 0.00 H new ATOM 0 HA THR A 41 1.346 -9.770 -7.802 1.00 0.00 H new ATOM 0 HB THR A 41 1.606 -11.343 -9.802 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.559 -9.278 -9.388 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.290 -10.335 -11.959 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.650 -9.816 -11.501 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.027 -8.710 -11.284 1.00 0.00 H new ATOM 661 N LEU A 42 0.466 -7.150 -8.697 1.00 0.00 N ATOM 662 CA LEU A 42 0.710 -5.685 -8.834 1.00 0.00 C ATOM 663 C LEU A 42 0.769 -5.008 -7.463 1.00 0.00 C ATOM 664 O LEU A 42 0.417 -3.853 -7.320 1.00 0.00 O ATOM 665 CB LEU A 42 -0.480 -5.159 -9.635 1.00 0.00 C ATOM 666 CG LEU A 42 0.026 -4.431 -10.881 1.00 0.00 C ATOM 667 CD1 LEU A 42 -1.097 -4.352 -11.915 1.00 0.00 C ATOM 668 CD2 LEU A 42 0.470 -3.017 -10.499 1.00 0.00 C ATOM 0 H LEU A 42 -0.469 -7.409 -8.383 1.00 0.00 H new ATOM 0 HA LEU A 42 1.662 -5.479 -9.322 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -1.132 -5.984 -9.922 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -1.074 -4.482 -9.021 1.00 0.00 H new ATOM 0 HG LEU A 42 0.871 -4.975 -11.304 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -0.738 -3.833 -12.804 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.414 -5.359 -12.186 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.942 -3.807 -11.494 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.831 -2.497 -11.386 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.374 -2.472 -10.077 1.00 0.00 H new ATOM 0 HD23 LEU A 42 1.270 -3.074 -9.761 1.00 0.00 H new ATOM 680 N SER A 43 1.216 -5.703 -6.453 1.00 0.00 N ATOM 681 CA SER A 43 1.295 -5.074 -5.105 1.00 0.00 C ATOM 682 C SER A 43 -0.023 -4.367 -4.772 1.00 0.00 C ATOM 683 O SER A 43 -0.982 -4.431 -5.520 1.00 0.00 O ATOM 684 CB SER A 43 2.428 -4.054 -5.221 1.00 0.00 C ATOM 685 OG SER A 43 1.909 -2.829 -5.722 1.00 0.00 O ATOM 0 H SER A 43 1.528 -6.673 -6.502 1.00 0.00 H new ATOM 0 HA SER A 43 1.473 -5.804 -4.316 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.890 -3.895 -4.247 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.206 -4.431 -5.885 1.00 0.00 H new ATOM 0 HG SER A 43 1.440 -2.994 -6.566 1.00 0.00 H new ATOM 691 N CYS A 44 -0.076 -3.686 -3.659 1.00 0.00 N ATOM 692 CA CYS A 44 -1.327 -2.965 -3.289 1.00 0.00 C ATOM 693 C CYS A 44 -1.416 -1.663 -4.085 1.00 0.00 C ATOM 694 O CYS A 44 -0.426 -0.994 -4.292 1.00 0.00 O ATOM 695 CB CYS A 44 -1.196 -2.672 -1.795 1.00 0.00 C ATOM 696 SG CYS A 44 -2.801 -2.154 -1.139 1.00 0.00 S ATOM 0 H CYS A 44 0.691 -3.598 -2.992 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.224 -3.545 -3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -0.845 -3.560 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.454 -1.890 -1.630 1.00 0.00 H new ATOM 701 N TYR A 45 -2.582 -1.299 -4.543 1.00 0.00 N ATOM 702 CA TYR A 45 -2.701 -0.038 -5.332 1.00 0.00 C ATOM 703 C TYR A 45 -3.820 0.847 -4.773 1.00 0.00 C ATOM 704 O TYR A 45 -4.975 0.470 -4.756 1.00 0.00 O ATOM 705 CB TYR A 45 -3.031 -0.489 -6.755 1.00 0.00 C ATOM 706 CG TYR A 45 -2.740 0.632 -7.726 1.00 0.00 C ATOM 707 CD1 TYR A 45 -1.564 1.383 -7.602 1.00 0.00 C ATOM 708 CD2 TYR A 45 -3.647 0.919 -8.753 1.00 0.00 C ATOM 709 CE1 TYR A 45 -1.297 2.420 -8.504 1.00 0.00 C ATOM 710 CE2 TYR A 45 -3.380 1.956 -9.654 1.00 0.00 C ATOM 711 CZ TYR A 45 -2.205 2.708 -9.529 1.00 0.00 C ATOM 712 OH TYR A 45 -1.940 3.729 -10.418 1.00 0.00 O ATOM 0 H TYR A 45 -3.452 -1.814 -4.407 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.787 0.555 -5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.442 -1.369 -7.014 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -4.080 -0.777 -6.821 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -0.863 1.162 -6.811 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -4.553 0.340 -8.850 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -0.390 2.998 -8.409 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.080 2.177 -10.446 1.00 0.00 H new ATOM 0 HH TYR A 45 -2.671 3.796 -11.067 1.00 0.00 H new ATOM 722 N CYS A 46 -3.481 2.026 -4.327 1.00 0.00 N ATOM 723 CA CYS A 46 -4.517 2.949 -3.777 1.00 0.00 C ATOM 724 C CYS A 46 -4.282 4.365 -4.309 1.00 0.00 C ATOM 725 O CYS A 46 -3.170 4.740 -4.628 1.00 0.00 O ATOM 726 CB CYS A 46 -4.331 2.908 -2.261 1.00 0.00 C ATOM 727 SG CYS A 46 -4.481 1.203 -1.676 1.00 0.00 S ATOM 0 H CYS A 46 -2.529 2.392 -4.319 1.00 0.00 H new ATOM 0 HA CYS A 46 -5.527 2.657 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.354 3.310 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.078 3.536 -1.776 1.00 0.00 H new ATOM 732 N GLN A 47 -5.317 5.154 -4.415 1.00 0.00 N ATOM 733 CA GLN A 47 -5.140 6.542 -4.934 1.00 0.00 C ATOM 734 C GLN A 47 -5.910 7.547 -4.068 1.00 0.00 C ATOM 735 O GLN A 47 -6.958 7.243 -3.532 1.00 0.00 O ATOM 736 CB GLN A 47 -5.715 6.506 -6.350 1.00 0.00 C ATOM 737 CG GLN A 47 -4.626 6.063 -7.331 1.00 0.00 C ATOM 738 CD GLN A 47 -5.101 4.826 -8.097 1.00 0.00 C ATOM 739 OE1 GLN A 47 -5.934 4.083 -7.618 1.00 0.00 O ATOM 740 NE2 GLN A 47 -4.600 4.572 -9.274 1.00 0.00 N ATOM 0 H GLN A 47 -6.273 4.900 -4.166 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.096 6.855 -4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.560 5.819 -6.394 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.090 7.491 -6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.399 6.870 -8.028 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -3.706 5.839 -6.792 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.901 5.196 -9.676 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.908 3.749 -9.793 1.00 0.00 H new ATOM 749 N GLY A 48 -5.399 8.742 -3.933 1.00 0.00 N ATOM 750 CA GLY A 48 -6.100 9.767 -3.109 1.00 0.00 C ATOM 751 C GLY A 48 -5.480 9.816 -1.711 1.00 0.00 C ATOM 752 O GLY A 48 -6.138 10.133 -0.743 1.00 0.00 O ATOM 0 H GLY A 48 -4.525 9.052 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -6.025 10.744 -3.585 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -7.161 9.528 -3.039 1.00 0.00 H new ATOM 756 N LEU A 49 -4.215 9.518 -1.599 1.00 0.00 N ATOM 757 CA LEU A 49 -3.554 9.557 -0.255 1.00 0.00 C ATOM 758 C LEU A 49 -2.610 10.763 -0.176 1.00 0.00 C ATOM 759 O LEU A 49 -2.372 11.424 -1.164 1.00 0.00 O ATOM 760 CB LEU A 49 -2.774 8.235 -0.111 1.00 0.00 C ATOM 761 CG LEU A 49 -2.333 7.699 -1.477 1.00 0.00 C ATOM 762 CD1 LEU A 49 -1.167 6.726 -1.292 1.00 0.00 C ATOM 763 CD2 LEU A 49 -3.502 6.968 -2.138 1.00 0.00 C ATOM 0 H LEU A 49 -3.609 9.250 -2.374 1.00 0.00 H new ATOM 0 HA LEU A 49 -4.282 9.661 0.550 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -1.899 8.393 0.520 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -3.398 7.494 0.389 1.00 0.00 H new ATOM 0 HG LEU A 49 -2.017 8.530 -2.108 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.853 6.345 -2.264 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -0.333 7.244 -0.819 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.483 5.895 -0.661 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -3.190 6.586 -3.110 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -3.816 6.137 -1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -4.335 7.659 -2.270 1.00 0.00 H new ATOM 775 N PRO A 50 -2.111 11.019 1.006 1.00 0.00 N ATOM 776 CA PRO A 50 -1.193 12.168 1.210 1.00 0.00 C ATOM 777 C PRO A 50 0.148 11.925 0.517 1.00 0.00 C ATOM 778 O PRO A 50 0.527 10.803 0.246 1.00 0.00 O ATOM 779 CB PRO A 50 -1.026 12.228 2.727 1.00 0.00 C ATOM 780 CG PRO A 50 -1.322 10.842 3.198 1.00 0.00 C ATOM 781 CD PRO A 50 -2.345 10.276 2.250 1.00 0.00 C ATOM 0 HA PRO A 50 -1.576 13.098 0.791 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.016 12.532 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -1.709 12.951 3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -0.418 10.233 3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -1.704 10.853 4.219 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -2.210 9.204 2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.360 10.423 2.620 1.00 0.00 H new ATOM 789 N ASP A 51 0.868 12.974 0.227 1.00 0.00 N ATOM 790 CA ASP A 51 2.185 12.815 -0.450 1.00 0.00 C ATOM 791 C ASP A 51 3.115 11.954 0.409 1.00 0.00 C ATOM 792 O ASP A 51 4.034 11.333 -0.086 1.00 0.00 O ATOM 793 CB ASP A 51 2.733 14.236 -0.578 1.00 0.00 C ATOM 794 CG ASP A 51 3.836 14.267 -1.637 1.00 0.00 C ATOM 795 OD1 ASP A 51 4.388 13.217 -1.921 1.00 0.00 O ATOM 796 OD2 ASP A 51 4.111 15.342 -2.147 1.00 0.00 O ATOM 0 H ASP A 51 0.600 13.937 0.431 1.00 0.00 H new ATOM 0 HA ASP A 51 2.100 12.322 -1.419 1.00 0.00 H new ATOM 0 HB2 ASP A 51 1.932 14.922 -0.853 1.00 0.00 H new ATOM 0 HB3 ASP A 51 3.126 14.573 0.381 1.00 0.00 H new ATOM 801 N ASN A 52 2.877 11.907 1.691 1.00 0.00 N ATOM 802 CA ASN A 52 3.743 11.082 2.582 1.00 0.00 C ATOM 803 C ASN A 52 3.225 9.641 2.619 1.00 0.00 C ATOM 804 O ASN A 52 3.601 8.855 3.465 1.00 0.00 O ATOM 805 CB ASN A 52 3.626 11.734 3.960 1.00 0.00 C ATOM 806 CG ASN A 52 4.850 11.373 4.801 1.00 0.00 C ATOM 807 OD1 ASN A 52 5.947 11.274 4.288 1.00 0.00 O ATOM 808 ND2 ASN A 52 4.709 11.175 6.084 1.00 0.00 N ATOM 0 H ASN A 52 2.120 12.404 2.161 1.00 0.00 H new ATOM 0 HA ASN A 52 4.778 11.042 2.241 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.549 12.816 3.856 1.00 0.00 H new ATOM 0 HB3 ASN A 52 2.717 11.396 4.458 1.00 0.00 H new ATOM 0 HD21 ASN A 52 5.520 10.937 6.655 1.00 0.00 H new ATOM 0 HD22 ASN A 52 3.788 11.258 6.515 1.00 0.00 H new ATOM 815 N ALA A 53 2.359 9.297 1.708 1.00 0.00 N ATOM 816 CA ALA A 53 1.802 7.914 1.680 1.00 0.00 C ATOM 817 C ALA A 53 2.924 6.876 1.576 1.00 0.00 C ATOM 818 O ALA A 53 3.611 6.787 0.577 1.00 0.00 O ATOM 819 CB ALA A 53 0.921 7.874 0.432 1.00 0.00 C ATOM 0 H ALA A 53 2.010 9.917 0.977 1.00 0.00 H new ATOM 0 HA ALA A 53 1.247 7.679 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 53 0.471 6.886 0.336 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.135 8.624 0.517 1.00 0.00 H new ATOM 0 HB3 ALA A 53 1.528 8.083 -0.449 1.00 0.00 H new ATOM 825 N ARG A 54 3.106 6.082 2.596 1.00 0.00 N ATOM 826 CA ARG A 54 4.170 5.039 2.555 1.00 0.00 C ATOM 827 C ARG A 54 3.908 4.082 1.389 1.00 0.00 C ATOM 828 O ARG A 54 2.909 3.393 1.361 1.00 0.00 O ATOM 829 CB ARG A 54 4.046 4.306 3.893 1.00 0.00 C ATOM 830 CG ARG A 54 4.717 2.934 3.797 1.00 0.00 C ATOM 831 CD ARG A 54 5.326 2.573 5.151 1.00 0.00 C ATOM 832 NE ARG A 54 6.457 3.522 5.329 1.00 0.00 N ATOM 833 CZ ARG A 54 7.480 3.475 4.520 1.00 0.00 C ATOM 834 NH1 ARG A 54 7.985 2.321 4.175 1.00 0.00 N ATOM 835 NH2 ARG A 54 7.996 4.579 4.053 1.00 0.00 N ATOM 0 H ARG A 54 2.562 6.111 3.458 1.00 0.00 H new ATOM 0 HA ARG A 54 5.167 5.456 2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.511 4.894 4.684 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.995 4.189 4.158 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.988 2.180 3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.491 2.948 3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.595 2.676 5.953 1.00 0.00 H new ATOM 0 HD3 ARG A 54 5.672 1.539 5.165 1.00 0.00 H new ATOM 0 HE ARG A 54 6.433 4.209 6.083 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.580 1.458 4.538 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.785 2.283 3.543 1.00 0.00 H new ATOM 0 HH21 ARG A 54 7.600 5.480 4.320 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.796 4.541 3.421 1.00 0.00 H new ATOM 849 N ILE A 55 4.788 4.033 0.425 1.00 0.00 N ATOM 850 CA ILE A 55 4.564 3.117 -0.732 1.00 0.00 C ATOM 851 C ILE A 55 5.873 2.449 -1.165 1.00 0.00 C ATOM 852 O ILE A 55 6.926 2.701 -0.613 1.00 0.00 O ATOM 853 CB ILE A 55 4.013 4.011 -1.846 1.00 0.00 C ATOM 854 CG1 ILE A 55 4.808 5.318 -1.901 1.00 0.00 C ATOM 855 CG2 ILE A 55 2.543 4.326 -1.564 1.00 0.00 C ATOM 856 CD1 ILE A 55 6.273 5.013 -2.210 1.00 0.00 C ATOM 0 H ILE A 55 5.646 4.583 0.388 1.00 0.00 H new ATOM 0 HA ILE A 55 3.879 2.307 -0.482 1.00 0.00 H new ATOM 0 HB ILE A 55 4.102 3.493 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 55 4.394 5.976 -2.665 1.00 0.00 H new ATOM 0 HG13 ILE A 55 4.728 5.844 -0.950 1.00 0.00 H new ATOM 0 HG21 ILE A 55 2.149 4.963 -2.356 1.00 0.00 H new ATOM 0 HG22 ILE A 55 1.973 3.398 -1.527 1.00 0.00 H new ATOM 0 HG23 ILE A 55 2.458 4.842 -0.608 1.00 0.00 H new ATOM 0 HD11 ILE A 55 6.838 5.944 -2.249 1.00 0.00 H new ATOM 0 HD12 ILE A 55 6.684 4.372 -1.430 1.00 0.00 H new ATOM 0 HD13 ILE A 55 6.344 4.505 -3.172 1.00 0.00 H new ATOM 868 N LYS A 56 5.805 1.591 -2.147 1.00 0.00 N ATOM 869 CA LYS A 56 7.033 0.890 -2.622 1.00 0.00 C ATOM 870 C LYS A 56 8.216 1.856 -2.689 1.00 0.00 C ATOM 871 O LYS A 56 8.426 2.531 -3.676 1.00 0.00 O ATOM 872 CB LYS A 56 6.681 0.377 -4.019 1.00 0.00 C ATOM 873 CG LYS A 56 6.122 1.526 -4.862 1.00 0.00 C ATOM 874 CD LYS A 56 6.966 1.686 -6.129 1.00 0.00 C ATOM 875 CE LYS A 56 6.177 1.177 -7.337 1.00 0.00 C ATOM 876 NZ LYS A 56 7.114 0.267 -8.054 1.00 0.00 N ATOM 0 H LYS A 56 4.948 1.344 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 56 7.327 0.084 -1.950 1.00 0.00 H new ATOM 0 HB2 LYS A 56 7.566 -0.041 -4.498 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.947 -0.426 -3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.084 1.326 -5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 56 6.131 2.452 -4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 56 7.233 2.733 -6.271 1.00 0.00 H new ATOM 0 HD3 LYS A 56 7.898 1.130 -6.030 1.00 0.00 H new ATOM 0 HE2 LYS A 56 5.275 0.650 -7.026 1.00 0.00 H new ATOM 0 HE3 LYS A 56 5.860 2.001 -7.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 6.644 -0.122 -8.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 7.960 0.798 -8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 7.393 -0.511 -7.423 1.00 0.00 H new ATOM 890 N ARG A 57 8.997 1.918 -1.648 1.00 0.00 N ATOM 891 CA ARG A 57 10.175 2.829 -1.650 1.00 0.00 C ATOM 892 C ARG A 57 11.459 2.016 -1.466 1.00 0.00 C ATOM 893 O ARG A 57 12.544 2.470 -1.771 1.00 0.00 O ATOM 894 CB ARG A 57 9.956 3.768 -0.464 1.00 0.00 C ATOM 895 CG ARG A 57 10.606 5.121 -0.761 1.00 0.00 C ATOM 896 CD ARG A 57 11.077 5.761 0.546 1.00 0.00 C ATOM 897 NE ARG A 57 12.260 4.960 0.962 1.00 0.00 N ATOM 898 CZ ARG A 57 12.688 5.022 2.194 1.00 0.00 C ATOM 899 NH1 ARG A 57 13.075 6.164 2.692 1.00 0.00 N ATOM 900 NH2 ARG A 57 12.730 3.942 2.924 1.00 0.00 N ATOM 0 H ARG A 57 8.870 1.376 -0.793 1.00 0.00 H new ATOM 0 HA ARG A 57 10.275 3.380 -2.585 1.00 0.00 H new ATOM 0 HB2 ARG A 57 8.889 3.897 -0.280 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.385 3.336 0.440 1.00 0.00 H new ATOM 0 HG2 ARG A 57 11.450 4.990 -1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.894 5.776 -1.263 1.00 0.00 H new ATOM 0 HD2 ARG A 57 11.341 6.808 0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 57 10.294 5.732 1.304 1.00 0.00 H new ATOM 0 HE ARG A 57 12.736 4.363 0.286 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.043 7.007 2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 57 13.410 6.214 3.654 1.00 0.00 H new ATOM 0 HH21 ARG A 57 12.429 3.050 2.532 1.00 0.00 H new ATOM 0 HH22 ARG A 57 13.064 3.990 3.886 1.00 0.00 H new ATOM 914 N SER A 58 11.340 0.813 -0.972 1.00 0.00 N ATOM 915 CA SER A 58 12.548 -0.036 -0.770 1.00 0.00 C ATOM 916 C SER A 58 12.164 -1.517 -0.809 1.00 0.00 C ATOM 917 O SER A 58 11.036 -1.881 -0.549 1.00 0.00 O ATOM 918 CB SER A 58 13.075 0.340 0.614 1.00 0.00 C ATOM 919 OG SER A 58 14.496 0.391 0.580 1.00 0.00 O ATOM 0 H SER A 58 10.457 0.382 -0.699 1.00 0.00 H new ATOM 0 HA SER A 58 13.296 0.122 -1.547 1.00 0.00 H new ATOM 0 HB2 SER A 58 12.673 1.306 0.918 1.00 0.00 H new ATOM 0 HB3 SER A 58 12.744 -0.390 1.352 1.00 0.00 H new ATOM 0 HG SER A 58 14.836 0.634 1.467 1.00 0.00 H new ATOM 925 N GLY A 59 13.094 -2.370 -1.128 1.00 0.00 N ATOM 926 CA GLY A 59 12.782 -3.826 -1.179 1.00 0.00 C ATOM 927 C GLY A 59 13.639 -4.559 -0.148 1.00 0.00 C ATOM 928 O GLY A 59 13.765 -5.767 -0.175 1.00 0.00 O ATOM 0 H GLY A 59 14.057 -2.124 -1.356 1.00 0.00 H new ATOM 0 HA2 GLY A 59 11.724 -3.991 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 59 12.978 -4.218 -2.177 1.00 0.00 H new ATOM 932 N ARG A 60 14.230 -3.834 0.760 1.00 0.00 N ATOM 933 CA ARG A 60 15.083 -4.485 1.793 1.00 0.00 C ATOM 934 C ARG A 60 14.301 -4.645 3.101 1.00 0.00 C ATOM 935 O ARG A 60 14.181 -3.721 3.881 1.00 0.00 O ATOM 936 CB ARG A 60 16.264 -3.533 1.985 1.00 0.00 C ATOM 937 CG ARG A 60 17.489 -4.085 1.252 1.00 0.00 C ATOM 938 CD ARG A 60 17.131 -4.359 -0.211 1.00 0.00 C ATOM 939 NE ARG A 60 18.387 -4.100 -0.969 1.00 0.00 N ATOM 940 CZ ARG A 60 18.404 -4.232 -2.267 1.00 0.00 C ATOM 941 NH1 ARG A 60 17.865 -3.314 -3.024 1.00 0.00 N ATOM 942 NH2 ARG A 60 18.962 -5.280 -2.809 1.00 0.00 N ATOM 0 H ARG A 60 14.159 -2.819 0.832 1.00 0.00 H new ATOM 0 HA ARG A 60 15.407 -5.482 1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 60 16.013 -2.544 1.602 1.00 0.00 H new ATOM 0 HB3 ARG A 60 16.483 -3.418 3.046 1.00 0.00 H new ATOM 0 HG2 ARG A 60 18.311 -3.372 1.308 1.00 0.00 H new ATOM 0 HG3 ARG A 60 17.830 -5.003 1.732 1.00 0.00 H new ATOM 0 HD2 ARG A 60 16.791 -5.385 -0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 60 16.325 -3.708 -0.549 1.00 0.00 H new ATOM 0 HE ARG A 60 19.233 -3.820 -0.474 1.00 0.00 H new ATOM 0 HH11 ARG A 60 17.431 -2.494 -2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 60 17.878 -3.417 -4.039 1.00 0.00 H new ATOM 0 HH21 ARG A 60 19.385 -5.996 -2.218 1.00 0.00 H new ATOM 0 HH22 ARG A 60 18.975 -5.383 -3.824 1.00 0.00 H new ATOM 956 N CYS A 61 13.773 -5.814 3.342 1.00 0.00 N ATOM 957 CA CYS A 61 13.001 -6.052 4.598 1.00 0.00 C ATOM 958 C CYS A 61 13.689 -5.357 5.779 1.00 0.00 C ATOM 959 O CYS A 61 14.750 -5.758 6.216 1.00 0.00 O ATOM 960 CB CYS A 61 13.024 -7.573 4.773 1.00 0.00 C ATOM 961 SG CYS A 61 12.548 -8.010 6.465 1.00 0.00 S ATOM 0 H CYS A 61 13.843 -6.620 2.720 1.00 0.00 H new ATOM 0 HA CYS A 61 11.986 -5.658 4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 61 12.341 -8.039 4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 61 14.021 -7.957 4.556 1.00 0.00 H new ATOM 966 N ARG A 62 13.094 -4.315 6.294 1.00 0.00 N ATOM 967 CA ARG A 62 13.713 -3.590 7.443 1.00 0.00 C ATOM 968 C ARG A 62 13.222 -4.177 8.769 1.00 0.00 C ATOM 969 O ARG A 62 12.756 -3.466 9.637 1.00 0.00 O ATOM 970 CB ARG A 62 13.247 -2.141 7.295 1.00 0.00 C ATOM 971 CG ARG A 62 14.453 -1.237 7.025 1.00 0.00 C ATOM 972 CD ARG A 62 14.430 -0.778 5.566 1.00 0.00 C ATOM 973 NE ARG A 62 14.141 0.683 5.627 1.00 0.00 N ATOM 974 CZ ARG A 62 13.093 1.115 6.273 1.00 0.00 C ATOM 975 NH1 ARG A 62 11.910 1.041 5.726 1.00 0.00 N ATOM 976 NH2 ARG A 62 13.229 1.623 7.467 1.00 0.00 N ATOM 0 H ARG A 62 12.206 -3.934 5.969 1.00 0.00 H new ATOM 0 HA ARG A 62 14.800 -3.672 7.443 1.00 0.00 H new ATOM 0 HB2 ARG A 62 12.530 -2.061 6.478 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.735 -1.819 8.202 1.00 0.00 H new ATOM 0 HG2 ARG A 62 14.429 -0.373 7.689 1.00 0.00 H new ATOM 0 HG3 ARG A 62 15.378 -1.775 7.234 1.00 0.00 H new ATOM 0 HD2 ARG A 62 15.384 -0.972 5.076 1.00 0.00 H new ATOM 0 HD3 ARG A 62 13.666 -1.308 4.997 1.00 0.00 H new ATOM 0 HE ARG A 62 14.763 1.345 5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 62 11.804 0.645 4.792 1.00 0.00 H new ATOM 0 HH12 ARG A 62 11.092 1.379 6.233 1.00 0.00 H new ATOM 0 HH21 ARG A 62 14.153 1.682 7.894 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.411 1.961 7.974 1.00 0.00 H new ATOM 990 N ALA A 63 13.324 -5.467 8.934 1.00 0.00 N ATOM 991 CA ALA A 63 12.862 -6.093 10.206 1.00 0.00 C ATOM 992 C ALA A 63 13.146 -7.598 10.189 1.00 0.00 C ATOM 993 CB ALA A 63 11.357 -5.831 10.253 1.00 0.00 C ATOM 0 H ALA A 63 13.707 -6.114 8.245 1.00 0.00 H new ATOM 0 HA ALA A 63 13.374 -5.684 11.077 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.941 -6.263 11.163 1.00 0.00 H new ATOM 0 HB2 ALA A 63 11.174 -4.756 10.244 1.00 0.00 H new ATOM 0 HB3 ALA A 63 10.881 -6.287 9.385 1.00 0.00 H new