USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 345 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 18 HIS : no HE2:sc= -3.03! C(o=-3!,f=-8.9!) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0.00643 USER MOD Single : A 1 VAL N :NH3+ 172:sc= -0.591 (180deg=-0.966) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HE2:sc= 0.261 K(o=0.26,f=-2.3) USER MOD Single : A 6 ASN : amide:sc= -3.68! C(o=-3.7!,f=-3.5!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.791 K(o=-0.79,f=-2.5) USER MOD Single : A 13 THR OG1 : rot -100:sc= -2.02! USER MOD Single : A 14 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.031) USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.368 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= -0.0259 X(o=-0.026,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 15.375 -5.197 5.892 1.00 0.00 N ATOM 2 CA VAL A 1 15.576 -5.565 4.461 1.00 0.00 C ATOM 3 C VAL A 1 14.733 -4.625 3.578 1.00 0.00 C ATOM 4 O VAL A 1 14.220 -5.013 2.548 1.00 0.00 O ATOM 5 CB VAL A 1 15.169 -7.029 4.225 1.00 0.00 C ATOM 6 CG1 VAL A 1 16.414 -7.915 4.312 1.00 0.00 C ATOM 7 CG2 VAL A 1 14.177 -7.458 5.308 1.00 0.00 C ATOM 0 H1 VAL A 1 15.830 -5.907 6.500 1.00 0.00 H new ATOM 0 H2 VAL A 1 15.797 -4.264 6.073 1.00 0.00 H new ATOM 0 H3 VAL A 1 14.357 -5.163 6.102 1.00 0.00 H new ATOM 0 HA VAL A 1 16.629 -5.459 4.202 1.00 0.00 H new ATOM 0 HB VAL A 1 14.709 -7.128 3.242 1.00 0.00 H new ATOM 0 HG11 VAL A 1 16.133 -8.955 4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 1 17.133 -7.608 3.553 1.00 0.00 H new ATOM 0 HG13 VAL A 1 16.864 -7.814 5.300 1.00 0.00 H new ATOM 0 HG21 VAL A 1 13.886 -8.496 5.144 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.644 -7.363 6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.293 -6.822 5.264 1.00 0.00 H new ATOM 19 N VAL A 2 14.621 -3.395 4.006 1.00 0.00 N ATOM 20 CA VAL A 2 13.817 -2.412 3.219 1.00 0.00 C ATOM 21 C VAL A 2 14.722 -1.619 2.264 1.00 0.00 C ATOM 22 O VAL A 2 14.929 -0.434 2.444 1.00 0.00 O ATOM 23 CB VAL A 2 13.125 -1.453 4.188 1.00 0.00 C ATOM 24 CG1 VAL A 2 11.920 -0.815 3.492 1.00 0.00 C ATOM 25 CG2 VAL A 2 12.642 -2.237 5.412 1.00 0.00 C ATOM 0 H VAL A 2 15.047 -3.030 4.858 1.00 0.00 H new ATOM 0 HA VAL A 2 13.075 -2.946 2.626 1.00 0.00 H new ATOM 0 HB VAL A 2 13.824 -0.676 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 2 11.423 -0.130 4.179 1.00 0.00 H new ATOM 0 HG12 VAL A 2 12.256 -0.266 2.613 1.00 0.00 H new ATOM 0 HG13 VAL A 2 11.221 -1.594 3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.148 -1.558 6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 2 11.939 -3.008 5.096 1.00 0.00 H new ATOM 0 HG23 VAL A 2 13.495 -2.703 5.905 1.00 0.00 H new ATOM 35 N SER A 3 15.238 -2.299 1.268 1.00 0.00 N ATOM 36 CA SER A 3 16.132 -1.614 0.276 1.00 0.00 C ATOM 37 C SER A 3 15.523 -1.702 -1.128 1.00 0.00 C ATOM 38 O SER A 3 16.178 -1.407 -2.108 1.00 0.00 O ATOM 39 CB SER A 3 17.498 -2.301 0.275 1.00 0.00 C ATOM 40 OG SER A 3 18.410 -1.265 0.607 1.00 0.00 O ATOM 0 H SER A 3 15.081 -3.292 1.098 1.00 0.00 H new ATOM 0 HA SER A 3 16.240 -0.566 0.554 1.00 0.00 H new ATOM 0 HB2 SER A 3 17.536 -3.113 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.725 -2.734 -0.699 1.00 0.00 H new ATOM 0 HG SER A 3 19.321 -1.626 0.630 1.00 0.00 H new ATOM 46 N HIS A 4 14.279 -2.107 -1.190 1.00 0.00 N ATOM 47 CA HIS A 4 13.604 -2.227 -2.522 1.00 0.00 C ATOM 48 C HIS A 4 12.186 -1.649 -2.456 1.00 0.00 C ATOM 49 O HIS A 4 11.779 -0.897 -3.320 1.00 0.00 O ATOM 50 CB HIS A 4 13.527 -3.703 -2.909 1.00 0.00 C ATOM 51 CG HIS A 4 14.598 -4.485 -2.143 1.00 0.00 C ATOM 52 ND1 HIS A 4 14.424 -5.036 -1.031 1.00 0.00 N ATOM 53 CD2 HIS A 4 15.915 -4.745 -2.478 1.00 0.00 C ATOM 54 CE1 HIS A 4 15.483 -5.611 -0.630 1.00 0.00 C ATOM 55 NE2 HIS A 4 16.489 -5.478 -1.492 1.00 0.00 N ATOM 0 H HIS A 4 13.705 -2.358 -0.385 1.00 0.00 H new ATOM 0 HA HIS A 4 14.178 -1.671 -3.264 1.00 0.00 H new ATOM 0 HB2 HIS A 4 12.538 -4.099 -2.680 1.00 0.00 H new ATOM 0 HB3 HIS A 4 13.676 -3.817 -3.983 1.00 0.00 H new ATOM 0 HD1 HIS A 4 13.545 -5.024 -0.514 1.00 0.00 H new ATOM 0 HD2 HIS A 4 16.408 -4.416 -3.381 1.00 0.00 H new ATOM 0 HE1 HIS A 4 15.559 -6.147 0.304 1.00 0.00 H new ATOM 63 N PHE A 5 11.465 -2.013 -1.432 1.00 0.00 N ATOM 64 CA PHE A 5 10.071 -1.501 -1.301 1.00 0.00 C ATOM 65 C PHE A 5 10.066 -0.147 -0.561 1.00 0.00 C ATOM 66 O PHE A 5 9.379 0.032 0.426 1.00 0.00 O ATOM 67 CB PHE A 5 9.229 -2.542 -0.542 1.00 0.00 C ATOM 68 CG PHE A 5 9.975 -3.882 -0.526 1.00 0.00 C ATOM 69 CD1 PHE A 5 9.875 -4.761 -1.594 1.00 0.00 C ATOM 70 CD2 PHE A 5 10.763 -4.231 0.558 1.00 0.00 C ATOM 71 CE1 PHE A 5 10.551 -5.967 -1.572 1.00 0.00 C ATOM 72 CE2 PHE A 5 11.436 -5.436 0.577 1.00 0.00 C ATOM 73 CZ PHE A 5 11.330 -6.302 -0.486 1.00 0.00 C ATOM 0 H PHE A 5 11.776 -2.636 -0.687 1.00 0.00 H new ATOM 0 HA PHE A 5 9.641 -1.342 -2.290 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.044 -2.204 0.477 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.257 -2.659 -1.021 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.266 -4.502 -2.447 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.852 -3.555 1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 5 10.468 -6.647 -2.407 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.047 -5.699 1.428 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.857 -7.244 -0.470 1.00 0.00 H new ATOM 83 N ASN A 6 10.833 0.781 -1.064 1.00 0.00 N ATOM 84 CA ASN A 6 10.886 2.123 -0.408 1.00 0.00 C ATOM 85 C ASN A 6 9.596 2.906 -0.694 1.00 0.00 C ATOM 86 O ASN A 6 8.511 2.367 -0.612 1.00 0.00 O ATOM 87 CB ASN A 6 12.085 2.899 -0.951 1.00 0.00 C ATOM 88 CG ASN A 6 11.865 3.197 -2.435 1.00 0.00 C ATOM 89 OD1 ASN A 6 11.882 2.312 -3.266 1.00 0.00 O ATOM 90 ND2 ASN A 6 11.655 4.429 -2.809 1.00 0.00 N ATOM 0 H ASN A 6 11.420 0.673 -1.891 1.00 0.00 H new ATOM 0 HA ASN A 6 10.986 1.991 0.669 1.00 0.00 H new ATOM 0 HB2 ASN A 6 12.212 3.829 -0.397 1.00 0.00 H new ATOM 0 HB3 ASN A 6 12.999 2.320 -0.816 1.00 0.00 H new ATOM 0 HD21 ASN A 6 11.506 4.644 -3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 6 11.640 5.177 -2.116 1.00 0.00 H new ATOM 97 N ASP A 7 9.745 4.163 -1.022 1.00 0.00 N ATOM 98 CA ASP A 7 8.534 4.994 -1.316 1.00 0.00 C ATOM 99 C ASP A 7 7.909 4.558 -2.644 1.00 0.00 C ATOM 100 O ASP A 7 8.308 3.560 -3.212 1.00 0.00 O ATOM 101 CB ASP A 7 8.941 6.463 -1.402 1.00 0.00 C ATOM 102 CG ASP A 7 10.247 6.672 -0.637 1.00 0.00 C ATOM 103 OD1 ASP A 7 10.221 6.428 0.558 1.00 0.00 O ATOM 104 OD2 ASP A 7 11.200 7.064 -1.291 1.00 0.00 O ATOM 0 H ASP A 7 10.639 4.647 -1.099 1.00 0.00 H new ATOM 0 HA ASP A 7 7.803 4.860 -0.519 1.00 0.00 H new ATOM 0 HB2 ASP A 7 9.066 6.757 -2.444 1.00 0.00 H new ATOM 0 HB3 ASP A 7 8.157 7.094 -0.984 1.00 0.00 H new ATOM 109 N CYS A 8 6.941 5.321 -3.112 1.00 0.00 N ATOM 110 CA CYS A 8 6.273 4.958 -4.403 1.00 0.00 C ATOM 111 C CYS A 8 6.475 6.085 -5.451 1.00 0.00 C ATOM 112 O CYS A 8 6.500 7.248 -5.101 1.00 0.00 O ATOM 113 CB CYS A 8 4.774 4.769 -4.149 1.00 0.00 C ATOM 114 SG CYS A 8 4.202 4.860 -2.433 1.00 0.00 S ATOM 0 H CYS A 8 6.592 6.166 -2.661 1.00 0.00 H new ATOM 0 HA CYS A 8 6.712 4.037 -4.787 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.237 5.524 -4.724 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.484 3.798 -4.550 1.00 0.00 H new ATOM 119 N PRO A 9 6.612 5.719 -6.731 1.00 0.00 N ATOM 120 CA PRO A 9 6.793 6.722 -7.793 1.00 0.00 C ATOM 121 C PRO A 9 5.569 7.637 -7.874 1.00 0.00 C ATOM 122 O PRO A 9 4.625 7.483 -7.125 1.00 0.00 O ATOM 123 CB PRO A 9 6.929 5.915 -9.091 1.00 0.00 C ATOM 124 CG PRO A 9 6.619 4.431 -8.745 1.00 0.00 C ATOM 125 CD PRO A 9 6.593 4.320 -7.212 1.00 0.00 C ATOM 0 HA PRO A 9 7.660 7.356 -7.609 1.00 0.00 H new ATOM 0 HB2 PRO A 9 6.238 6.286 -9.849 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.934 6.012 -9.501 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.662 4.128 -9.169 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.377 3.771 -9.166 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.701 3.796 -6.869 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.453 3.763 -6.841 1.00 0.00 H new ATOM 133 N ASP A 10 5.608 8.566 -8.784 1.00 0.00 N ATOM 134 CA ASP A 10 4.445 9.488 -8.932 1.00 0.00 C ATOM 135 C ASP A 10 3.251 8.712 -9.516 1.00 0.00 C ATOM 136 O ASP A 10 2.886 7.667 -9.016 1.00 0.00 O ATOM 137 CB ASP A 10 4.834 10.633 -9.872 1.00 0.00 C ATOM 138 CG ASP A 10 3.846 11.792 -9.706 1.00 0.00 C ATOM 139 OD1 ASP A 10 4.072 12.570 -8.793 1.00 0.00 O ATOM 140 OD2 ASP A 10 2.924 11.838 -10.503 1.00 0.00 O ATOM 0 H ASP A 10 6.384 8.728 -9.426 1.00 0.00 H new ATOM 0 HA ASP A 10 4.165 9.895 -7.961 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.847 10.970 -9.651 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.832 10.285 -10.905 1.00 0.00 H new ATOM 145 N SER A 11 2.671 9.238 -10.559 1.00 0.00 N ATOM 146 CA SER A 11 1.512 8.534 -11.199 1.00 0.00 C ATOM 147 C SER A 11 0.407 8.220 -10.174 1.00 0.00 C ATOM 148 O SER A 11 -0.292 9.102 -9.722 1.00 0.00 O ATOM 149 CB SER A 11 2.010 7.228 -11.824 1.00 0.00 C ATOM 150 OG SER A 11 3.019 7.641 -12.736 1.00 0.00 O ATOM 0 H SER A 11 2.943 10.118 -10.997 1.00 0.00 H new ATOM 0 HA SER A 11 1.088 9.188 -11.961 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.409 6.551 -11.068 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.205 6.698 -12.333 1.00 0.00 H new ATOM 0 HG SER A 11 3.397 6.855 -13.184 1.00 0.00 H new ATOM 156 N HIS A 12 0.277 6.960 -9.837 1.00 0.00 N ATOM 157 CA HIS A 12 -0.793 6.553 -8.867 1.00 0.00 C ATOM 158 C HIS A 12 -0.581 7.195 -7.494 1.00 0.00 C ATOM 159 O HIS A 12 -1.453 7.137 -6.653 1.00 0.00 O ATOM 160 CB HIS A 12 -0.782 5.032 -8.719 1.00 0.00 C ATOM 161 CG HIS A 12 0.372 4.619 -7.802 1.00 0.00 C ATOM 162 ND1 HIS A 12 0.295 4.497 -6.554 1.00 0.00 N ATOM 163 CD2 HIS A 12 1.680 4.313 -8.118 1.00 0.00 C ATOM 164 CE1 HIS A 12 1.411 4.149 -6.055 1.00 0.00 C ATOM 165 NE2 HIS A 12 2.355 4.005 -6.982 1.00 0.00 N ATOM 0 H HIS A 12 0.859 6.199 -10.187 1.00 0.00 H new ATOM 0 HA HIS A 12 -1.753 6.893 -9.255 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.730 4.689 -8.305 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.671 4.561 -9.696 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.100 4.318 -9.113 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.574 3.989 -5.000 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.332 3.734 -6.868 1.00 0.00 H new ATOM 173 N THR A 13 0.566 7.784 -7.293 1.00 0.00 N ATOM 174 CA THR A 13 0.836 8.434 -5.972 1.00 0.00 C ATOM 175 C THR A 13 0.370 7.533 -4.816 1.00 0.00 C ATOM 176 O THR A 13 1.116 6.704 -4.332 1.00 0.00 O ATOM 177 CB THR A 13 0.085 9.769 -5.908 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.253 9.453 -6.278 1.00 0.00 O ATOM 179 CG2 THR A 13 0.573 10.743 -6.974 1.00 0.00 C ATOM 0 H THR A 13 1.322 7.845 -7.975 1.00 0.00 H new ATOM 0 HA THR A 13 1.909 8.599 -5.874 1.00 0.00 H new ATOM 0 HB THR A 13 0.213 10.216 -4.922 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.398 9.692 -7.217 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.016 11.677 -6.896 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.635 10.940 -6.828 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.417 10.309 -7.962 1.00 0.00 H new ATOM 187 N GLN A 14 -0.860 7.718 -4.405 1.00 0.00 N ATOM 188 CA GLN A 14 -1.400 6.897 -3.285 1.00 0.00 C ATOM 189 C GLN A 14 -2.275 5.763 -3.828 1.00 0.00 C ATOM 190 O GLN A 14 -3.416 5.971 -4.193 1.00 0.00 O ATOM 191 CB GLN A 14 -2.237 7.789 -2.364 1.00 0.00 C ATOM 192 CG GLN A 14 -3.311 8.516 -3.185 1.00 0.00 C ATOM 193 CD GLN A 14 -3.197 10.022 -2.938 1.00 0.00 C ATOM 194 OE1 GLN A 14 -4.157 10.681 -2.587 1.00 0.00 O ATOM 195 NE2 GLN A 14 -2.042 10.605 -3.108 1.00 0.00 N ATOM 0 H GLN A 14 -1.509 8.400 -4.797 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.568 6.464 -2.729 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.706 7.187 -1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.596 8.514 -1.863 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.185 8.298 -4.246 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.303 8.163 -2.903 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.233 10.058 -3.402 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -1.948 11.608 -2.947 1.00 0.00 H new ATOM 204 N PHE A 15 -1.716 4.590 -3.870 1.00 0.00 N ATOM 205 CA PHE A 15 -2.495 3.416 -4.377 1.00 0.00 C ATOM 206 C PHE A 15 -3.507 2.948 -3.313 1.00 0.00 C ATOM 207 O PHE A 15 -4.140 1.922 -3.461 1.00 0.00 O ATOM 208 CB PHE A 15 -1.515 2.277 -4.704 1.00 0.00 C ATOM 209 CG PHE A 15 -2.291 0.994 -5.035 1.00 0.00 C ATOM 210 CD1 PHE A 15 -3.200 0.971 -6.080 1.00 0.00 C ATOM 211 CD2 PHE A 15 -2.094 -0.161 -4.290 1.00 0.00 C ATOM 212 CE1 PHE A 15 -3.897 -0.182 -6.374 1.00 0.00 C ATOM 213 CE2 PHE A 15 -2.795 -1.312 -4.589 1.00 0.00 C ATOM 214 CZ PHE A 15 -3.695 -1.321 -5.630 1.00 0.00 C ATOM 0 H PHE A 15 -0.760 4.387 -3.579 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.045 3.702 -5.274 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -0.886 2.559 -5.548 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.852 2.102 -3.857 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.364 1.862 -6.668 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.389 -0.159 -3.472 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.604 -0.191 -7.191 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.637 -2.207 -4.005 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.243 -2.222 -5.863 1.00 0.00 H new ATOM 224 N CYS A 16 -3.641 3.718 -2.265 1.00 0.00 N ATOM 225 CA CYS A 16 -4.599 3.330 -1.183 1.00 0.00 C ATOM 226 C CYS A 16 -5.254 4.585 -0.573 1.00 0.00 C ATOM 227 O CYS A 16 -5.116 5.673 -1.097 1.00 0.00 O ATOM 228 CB CYS A 16 -3.834 2.562 -0.103 1.00 0.00 C ATOM 229 SG CYS A 16 -3.503 0.811 -0.419 1.00 0.00 S ATOM 0 H CYS A 16 -3.135 4.590 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.386 2.701 -1.599 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.880 3.064 0.058 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.395 2.638 0.828 1.00 0.00 H new ATOM 234 N PHE A 17 -5.960 4.400 0.519 1.00 0.00 N ATOM 235 CA PHE A 17 -6.633 5.570 1.172 1.00 0.00 C ATOM 236 C PHE A 17 -6.526 5.480 2.708 1.00 0.00 C ATOM 237 O PHE A 17 -6.621 6.481 3.392 1.00 0.00 O ATOM 238 CB PHE A 17 -8.105 5.588 0.759 1.00 0.00 C ATOM 239 CG PHE A 17 -8.200 5.873 -0.744 1.00 0.00 C ATOM 240 CD1 PHE A 17 -8.193 7.176 -1.214 1.00 0.00 C ATOM 241 CD2 PHE A 17 -8.294 4.833 -1.651 1.00 0.00 C ATOM 242 CE1 PHE A 17 -8.275 7.431 -2.567 1.00 0.00 C ATOM 243 CE2 PHE A 17 -8.376 5.092 -3.004 1.00 0.00 C ATOM 244 CZ PHE A 17 -8.367 6.389 -3.461 1.00 0.00 C ATOM 0 H PHE A 17 -6.098 3.501 0.981 1.00 0.00 H new ATOM 0 HA PHE A 17 -6.140 6.487 0.850 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -8.572 4.631 0.991 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -8.644 6.350 1.321 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -8.123 7.998 -0.516 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -8.303 3.812 -1.298 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -8.267 8.450 -2.925 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -8.447 4.274 -3.706 1.00 0.00 H new ATOM 0 HZ PHE A 17 -8.432 6.590 -4.520 1.00 0.00 H new ATOM 254 N HIS A 18 -6.329 4.287 3.213 1.00 0.00 N ATOM 255 CA HIS A 18 -6.207 4.123 4.700 1.00 0.00 C ATOM 256 C HIS A 18 -5.111 3.102 5.026 1.00 0.00 C ATOM 257 O HIS A 18 -5.352 2.108 5.684 1.00 0.00 O ATOM 258 CB HIS A 18 -7.542 3.642 5.270 1.00 0.00 C ATOM 259 CG HIS A 18 -8.465 4.844 5.468 1.00 0.00 C ATOM 260 ND1 HIS A 18 -8.777 5.334 6.577 1.00 0.00 N ATOM 261 CD2 HIS A 18 -9.130 5.611 4.530 1.00 0.00 C ATOM 262 CE1 HIS A 18 -9.562 6.323 6.442 1.00 0.00 C ATOM 263 NE2 HIS A 18 -9.843 6.574 5.166 1.00 0.00 N ATOM 0 H HIS A 18 -6.248 3.427 2.670 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.944 5.082 5.146 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.002 2.922 4.593 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.383 3.130 6.219 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -8.443 4.983 7.475 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -9.089 5.467 3.461 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.957 6.895 7.269 1.00 0.00 H new ATOM 271 N GLY A 19 -3.930 3.378 4.556 1.00 0.00 N ATOM 272 CA GLY A 19 -2.795 2.450 4.811 1.00 0.00 C ATOM 273 C GLY A 19 -1.533 3.003 4.152 1.00 0.00 C ATOM 274 O GLY A 19 -1.603 3.921 3.360 1.00 0.00 O ATOM 0 H GLY A 19 -3.700 4.206 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.638 2.335 5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.023 1.461 4.414 1.00 0.00 H new ATOM 278 N THR A 20 -0.407 2.444 4.483 1.00 0.00 N ATOM 279 CA THR A 20 0.850 2.946 3.862 1.00 0.00 C ATOM 280 C THR A 20 0.991 2.379 2.448 1.00 0.00 C ATOM 281 O THR A 20 0.281 1.464 2.075 1.00 0.00 O ATOM 282 CB THR A 20 2.041 2.520 4.717 1.00 0.00 C ATOM 283 OG1 THR A 20 1.530 1.505 5.574 1.00 0.00 O ATOM 284 CG2 THR A 20 2.486 3.644 5.646 1.00 0.00 C ATOM 0 H THR A 20 -0.300 1.675 5.144 1.00 0.00 H new ATOM 0 HA THR A 20 0.819 4.034 3.804 1.00 0.00 H new ATOM 0 HB THR A 20 2.872 2.223 4.078 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.246 1.178 6.158 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.336 3.309 6.241 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.777 4.512 5.054 1.00 0.00 H new ATOM 0 HG23 THR A 20 1.664 3.916 6.308 1.00 0.00 H new ATOM 292 N CYS A 21 1.903 2.936 1.692 1.00 0.00 N ATOM 293 CA CYS A 21 2.103 2.449 0.291 1.00 0.00 C ATOM 294 C CYS A 21 3.451 1.733 0.158 1.00 0.00 C ATOM 295 O CYS A 21 4.447 2.172 0.700 1.00 0.00 O ATOM 296 CB CYS A 21 2.072 3.646 -0.659 1.00 0.00 C ATOM 297 SG CYS A 21 2.790 3.421 -2.305 1.00 0.00 S ATOM 0 H CYS A 21 2.514 3.701 1.980 1.00 0.00 H new ATOM 0 HA CYS A 21 1.308 1.747 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.033 3.951 -0.783 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.591 4.474 -0.175 1.00 0.00 H new ATOM 302 N ARG A 22 3.448 0.641 -0.564 1.00 0.00 N ATOM 303 CA ARG A 22 4.716 -0.127 -0.759 1.00 0.00 C ATOM 304 C ARG A 22 4.837 -0.562 -2.222 1.00 0.00 C ATOM 305 O ARG A 22 4.059 -1.362 -2.702 1.00 0.00 O ATOM 306 CB ARG A 22 4.701 -1.363 0.142 1.00 0.00 C ATOM 307 CG ARG A 22 5.138 -0.964 1.558 1.00 0.00 C ATOM 308 CD ARG A 22 6.669 -0.986 1.644 1.00 0.00 C ATOM 309 NE ARG A 22 7.119 0.084 2.576 1.00 0.00 N ATOM 310 CZ ARG A 22 7.915 -0.220 3.563 1.00 0.00 C ATOM 311 NH1 ARG A 22 7.443 -0.912 4.563 1.00 0.00 N ATOM 312 NH2 ARG A 22 9.158 0.177 3.517 1.00 0.00 N ATOM 0 H ARG A 22 2.627 0.249 -1.025 1.00 0.00 H new ATOM 0 HA ARG A 22 5.566 0.505 -0.501 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.702 -1.797 0.166 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.370 -2.126 -0.256 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.764 0.031 1.799 1.00 0.00 H new ATOM 0 HG3 ARG A 22 4.712 -1.651 2.289 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.012 -1.959 1.995 1.00 0.00 H new ATOM 0 HD3 ARG A 22 7.104 -0.832 0.656 1.00 0.00 H new ATOM 0 HE ARG A 22 6.807 1.046 2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 22 6.466 -1.206 4.564 1.00 0.00 H new ATOM 0 HH12 ARG A 22 8.051 -1.159 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 22 9.492 0.716 2.718 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.795 -0.052 4.280 1.00 0.00 H new ATOM 326 N PHE A 23 5.811 -0.024 -2.899 1.00 0.00 N ATOM 327 CA PHE A 23 5.988 -0.386 -4.335 1.00 0.00 C ATOM 328 C PHE A 23 6.761 -1.696 -4.472 1.00 0.00 C ATOM 329 O PHE A 23 7.906 -1.791 -4.079 1.00 0.00 O ATOM 330 CB PHE A 23 6.757 0.726 -5.035 1.00 0.00 C ATOM 331 CG PHE A 23 6.663 0.527 -6.549 1.00 0.00 C ATOM 332 CD1 PHE A 23 5.447 0.650 -7.196 1.00 0.00 C ATOM 333 CD2 PHE A 23 7.792 0.223 -7.290 1.00 0.00 C ATOM 334 CE1 PHE A 23 5.360 0.471 -8.560 1.00 0.00 C ATOM 335 CE2 PHE A 23 7.703 0.044 -8.657 1.00 0.00 C ATOM 336 CZ PHE A 23 6.488 0.168 -9.289 1.00 0.00 C ATOM 0 H PHE A 23 6.486 0.644 -2.527 1.00 0.00 H new ATOM 0 HA PHE A 23 5.006 -0.513 -4.790 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.348 1.698 -4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 23 7.800 0.718 -4.719 1.00 0.00 H new ATOM 0 HD1 PHE A 23 4.559 0.888 -6.629 1.00 0.00 H new ATOM 0 HD2 PHE A 23 8.748 0.125 -6.797 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.406 0.569 -9.057 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.588 -0.193 -9.229 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.419 0.028 -10.358 1.00 0.00 H new ATOM 346 N LEU A 24 6.116 -2.681 -5.029 1.00 0.00 N ATOM 347 CA LEU A 24 6.804 -3.986 -5.213 1.00 0.00 C ATOM 348 C LEU A 24 7.653 -3.940 -6.487 1.00 0.00 C ATOM 349 O LEU A 24 7.151 -4.106 -7.581 1.00 0.00 O ATOM 350 CB LEU A 24 5.758 -5.094 -5.328 1.00 0.00 C ATOM 351 CG LEU A 24 6.428 -6.457 -5.096 1.00 0.00 C ATOM 352 CD1 LEU A 24 6.885 -6.582 -3.633 1.00 0.00 C ATOM 353 CD2 LEU A 24 5.422 -7.566 -5.402 1.00 0.00 C ATOM 0 H LEU A 24 5.153 -2.640 -5.361 1.00 0.00 H new ATOM 0 HA LEU A 24 7.451 -4.185 -4.359 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.965 -4.937 -4.597 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.293 -5.069 -6.313 1.00 0.00 H new ATOM 0 HG LEU A 24 7.296 -6.544 -5.749 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.358 -7.552 -3.481 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.599 -5.790 -3.406 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.022 -6.492 -2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.890 -8.537 -5.240 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.558 -7.465 -4.745 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.099 -7.488 -6.440 1.00 0.00 H new ATOM 365 N VAL A 25 8.922 -3.711 -6.313 1.00 0.00 N ATOM 366 CA VAL A 25 9.828 -3.634 -7.495 1.00 0.00 C ATOM 367 C VAL A 25 9.969 -5.008 -8.159 1.00 0.00 C ATOM 368 O VAL A 25 10.064 -5.109 -9.368 1.00 0.00 O ATOM 369 CB VAL A 25 11.199 -3.150 -7.029 1.00 0.00 C ATOM 370 CG1 VAL A 25 12.194 -3.258 -8.184 1.00 0.00 C ATOM 371 CG2 VAL A 25 11.092 -1.688 -6.591 1.00 0.00 C ATOM 0 H VAL A 25 9.372 -3.574 -5.408 1.00 0.00 H new ATOM 0 HA VAL A 25 9.408 -2.941 -8.224 1.00 0.00 H new ATOM 0 HB VAL A 25 11.540 -3.762 -6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 25 13.174 -2.913 -7.854 1.00 0.00 H new ATOM 0 HG12 VAL A 25 12.265 -4.297 -8.507 1.00 0.00 H new ATOM 0 HG13 VAL A 25 11.854 -2.642 -9.016 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.068 -1.336 -6.257 1.00 0.00 H new ATOM 0 HG22 VAL A 25 10.755 -1.080 -7.431 1.00 0.00 H new ATOM 0 HG23 VAL A 25 10.377 -1.605 -5.773 1.00 0.00 H new ATOM 381 N GLN A 26 9.977 -6.037 -7.358 1.00 0.00 N ATOM 382 CA GLN A 26 10.116 -7.408 -7.931 1.00 0.00 C ATOM 383 C GLN A 26 9.180 -7.585 -9.136 1.00 0.00 C ATOM 384 O GLN A 26 9.632 -7.834 -10.235 1.00 0.00 O ATOM 385 CB GLN A 26 9.773 -8.440 -6.856 1.00 0.00 C ATOM 386 CG GLN A 26 10.902 -8.478 -5.822 1.00 0.00 C ATOM 387 CD GLN A 26 10.452 -9.294 -4.607 1.00 0.00 C ATOM 388 OE1 GLN A 26 10.282 -8.773 -3.521 1.00 0.00 O ATOM 389 NE2 GLN A 26 10.250 -10.576 -4.745 1.00 0.00 N ATOM 0 H GLN A 26 9.894 -5.991 -6.342 1.00 0.00 H new ATOM 0 HA GLN A 26 11.143 -7.550 -8.266 1.00 0.00 H new ATOM 0 HB2 GLN A 26 8.830 -8.182 -6.374 1.00 0.00 H new ATOM 0 HB3 GLN A 26 9.642 -9.424 -7.307 1.00 0.00 H new ATOM 0 HG2 GLN A 26 11.796 -8.921 -6.260 1.00 0.00 H new ATOM 0 HG3 GLN A 26 11.165 -7.465 -5.517 1.00 0.00 H new ATOM 0 HE21 GLN A 26 10.391 -11.020 -5.653 1.00 0.00 H new ATOM 0 HE22 GLN A 26 9.952 -11.134 -3.945 1.00 0.00 H new ATOM 398 N GLU A 27 7.897 -7.451 -8.901 1.00 0.00 N ATOM 399 CA GLU A 27 6.920 -7.607 -10.028 1.00 0.00 C ATOM 400 C GLU A 27 6.384 -6.238 -10.461 1.00 0.00 C ATOM 401 O GLU A 27 5.427 -6.153 -11.206 1.00 0.00 O ATOM 402 CB GLU A 27 5.747 -8.480 -9.567 1.00 0.00 C ATOM 403 CG GLU A 27 6.092 -9.964 -9.757 1.00 0.00 C ATOM 404 CD GLU A 27 4.847 -10.812 -9.481 1.00 0.00 C ATOM 405 OE1 GLU A 27 4.287 -10.620 -8.414 1.00 0.00 O ATOM 406 OE2 GLU A 27 4.526 -11.601 -10.354 1.00 0.00 O ATOM 0 H GLU A 27 7.486 -7.243 -7.991 1.00 0.00 H new ATOM 0 HA GLU A 27 7.428 -8.076 -10.871 1.00 0.00 H new ATOM 0 HB2 GLU A 27 5.525 -8.281 -8.519 1.00 0.00 H new ATOM 0 HB3 GLU A 27 4.851 -8.230 -10.136 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.448 -10.139 -10.772 1.00 0.00 H new ATOM 0 HG3 GLU A 27 6.899 -10.251 -9.082 1.00 0.00 H new ATOM 413 N ASP A 28 7.008 -5.199 -9.983 1.00 0.00 N ATOM 414 CA ASP A 28 6.544 -3.833 -10.360 1.00 0.00 C ATOM 415 C ASP A 28 5.025 -3.724 -10.184 1.00 0.00 C ATOM 416 O ASP A 28 4.283 -3.753 -11.144 1.00 0.00 O ATOM 417 CB ASP A 28 6.907 -3.573 -11.821 1.00 0.00 C ATOM 418 CG ASP A 28 6.647 -2.104 -12.155 1.00 0.00 C ATOM 419 OD1 ASP A 28 5.500 -1.711 -12.012 1.00 0.00 O ATOM 420 OD2 ASP A 28 7.608 -1.457 -12.537 1.00 0.00 O ATOM 0 H ASP A 28 7.811 -5.233 -9.354 1.00 0.00 H new ATOM 0 HA ASP A 28 7.026 -3.096 -9.717 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.955 -3.817 -11.996 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.317 -4.216 -12.474 1.00 0.00 H new ATOM 425 N LYS A 29 4.597 -3.602 -8.957 1.00 0.00 N ATOM 426 CA LYS A 29 3.133 -3.494 -8.704 1.00 0.00 C ATOM 427 C LYS A 29 2.882 -2.668 -7.402 1.00 0.00 C ATOM 428 O LYS A 29 3.412 -3.009 -6.364 1.00 0.00 O ATOM 429 CB LYS A 29 2.573 -4.905 -8.518 1.00 0.00 C ATOM 430 CG LYS A 29 1.051 -4.874 -8.666 1.00 0.00 C ATOM 431 CD LYS A 29 0.502 -6.297 -8.506 1.00 0.00 C ATOM 432 CE LYS A 29 -0.330 -6.372 -7.225 1.00 0.00 C ATOM 433 NZ LYS A 29 -0.848 -7.755 -7.017 1.00 0.00 N ATOM 0 H LYS A 29 5.190 -3.573 -8.128 1.00 0.00 H new ATOM 0 HA LYS A 29 2.646 -2.996 -9.542 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.007 -5.580 -9.256 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.846 -5.289 -7.535 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.614 -4.216 -7.915 1.00 0.00 H new ATOM 0 HG3 LYS A 29 0.776 -4.472 -9.641 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -0.110 -6.563 -9.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.322 -7.014 -8.464 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.279 -6.073 -6.371 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -1.162 -5.671 -7.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.410 -7.787 -6.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -1.446 -8.027 -7.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.049 -8.417 -6.939 1.00 0.00 H new ATOM 447 N PRO A 30 2.084 -1.590 -7.470 1.00 0.00 N ATOM 448 CA PRO A 30 1.811 -0.778 -6.269 1.00 0.00 C ATOM 449 C PRO A 30 1.151 -1.624 -5.170 1.00 0.00 C ATOM 450 O PRO A 30 0.032 -2.075 -5.321 1.00 0.00 O ATOM 451 CB PRO A 30 0.859 0.330 -6.730 1.00 0.00 C ATOM 452 CG PRO A 30 0.633 0.147 -8.261 1.00 0.00 C ATOM 453 CD PRO A 30 1.422 -1.099 -8.700 1.00 0.00 C ATOM 0 HA PRO A 30 2.731 -0.377 -5.845 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -0.088 0.270 -6.193 1.00 0.00 H new ATOM 0 HB3 PRO A 30 1.283 1.312 -6.520 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -0.428 0.026 -8.480 1.00 0.00 H new ATOM 0 HG3 PRO A 30 0.972 1.028 -8.807 1.00 0.00 H new ATOM 0 HD2 PRO A 30 0.761 -1.856 -9.121 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.153 -0.852 -9.469 1.00 0.00 H new ATOM 461 N ALA A 31 1.863 -1.815 -4.087 1.00 0.00 N ATOM 462 CA ALA A 31 1.299 -2.624 -2.961 1.00 0.00 C ATOM 463 C ALA A 31 0.853 -1.702 -1.822 1.00 0.00 C ATOM 464 O ALA A 31 0.665 -0.517 -2.020 1.00 0.00 O ATOM 465 CB ALA A 31 2.371 -3.589 -2.451 1.00 0.00 C ATOM 0 H ALA A 31 2.803 -1.449 -3.934 1.00 0.00 H new ATOM 0 HA ALA A 31 0.436 -3.186 -3.317 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.966 -4.181 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.679 -4.252 -3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.233 -3.022 -2.099 1.00 0.00 H new ATOM 471 N CYS A 32 0.695 -2.261 -0.651 1.00 0.00 N ATOM 472 CA CYS A 32 0.258 -1.419 0.500 1.00 0.00 C ATOM 473 C CYS A 32 0.343 -2.194 1.820 1.00 0.00 C ATOM 474 O CYS A 32 0.533 -3.394 1.839 1.00 0.00 O ATOM 475 CB CYS A 32 -1.190 -0.992 0.278 1.00 0.00 C ATOM 476 SG CYS A 32 -1.487 0.661 -0.389 1.00 0.00 S ATOM 0 H CYS A 32 0.847 -3.248 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 32 0.916 -0.553 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.653 -1.713 -0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.712 -1.067 1.232 1.00 0.00 H new ATOM 481 N VAL A 33 0.201 -1.468 2.896 1.00 0.00 N ATOM 482 CA VAL A 33 0.237 -2.101 4.246 1.00 0.00 C ATOM 483 C VAL A 33 -0.913 -1.518 5.075 1.00 0.00 C ATOM 484 O VAL A 33 -0.741 -0.563 5.805 1.00 0.00 O ATOM 485 CB VAL A 33 1.579 -1.792 4.918 1.00 0.00 C ATOM 486 CG1 VAL A 33 1.559 -2.318 6.356 1.00 0.00 C ATOM 487 CG2 VAL A 33 2.703 -2.493 4.151 1.00 0.00 C ATOM 0 H VAL A 33 0.061 -0.458 2.898 1.00 0.00 H new ATOM 0 HA VAL A 33 0.128 -3.183 4.166 1.00 0.00 H new ATOM 0 HB VAL A 33 1.745 -0.715 4.919 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.513 -2.100 6.837 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.754 -1.834 6.909 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.396 -3.396 6.347 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.659 -2.275 4.627 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.532 -3.569 4.157 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.720 -2.134 3.122 1.00 0.00 H new ATOM 497 N CYS A 34 -2.067 -2.105 4.932 1.00 0.00 N ATOM 498 CA CYS A 34 -3.259 -1.580 5.665 1.00 0.00 C ATOM 499 C CYS A 34 -3.227 -1.949 7.150 1.00 0.00 C ATOM 500 O CYS A 34 -2.638 -2.937 7.544 1.00 0.00 O ATOM 501 CB CYS A 34 -4.520 -2.154 5.026 1.00 0.00 C ATOM 502 SG CYS A 34 -4.493 -2.422 3.236 1.00 0.00 S ATOM 0 H CYS A 34 -2.240 -2.920 4.344 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.250 -0.492 5.596 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.738 -3.108 5.507 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.349 -1.485 5.255 1.00 0.00 H new ATOM 507 N HIS A 35 -3.871 -1.128 7.941 1.00 0.00 N ATOM 508 CA HIS A 35 -3.921 -1.392 9.409 1.00 0.00 C ATOM 509 C HIS A 35 -5.149 -2.250 9.746 1.00 0.00 C ATOM 510 O HIS A 35 -6.032 -2.424 8.927 1.00 0.00 O ATOM 511 CB HIS A 35 -4.007 -0.054 10.144 1.00 0.00 C ATOM 512 CG HIS A 35 -2.860 0.858 9.701 1.00 0.00 C ATOM 513 ND1 HIS A 35 -1.708 0.857 10.197 1.00 0.00 N ATOM 514 CD2 HIS A 35 -2.827 1.823 8.710 1.00 0.00 C ATOM 515 CE1 HIS A 35 -0.957 1.710 9.627 1.00 0.00 C ATOM 516 NE2 HIS A 35 -1.588 2.375 8.663 1.00 0.00 N ATOM 0 H HIS A 35 -4.363 -0.289 7.634 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.025 -1.930 9.718 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.964 0.424 9.936 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.959 -0.217 11.221 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.657 2.094 8.074 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.076 1.876 9.895 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -1.233 3.108 8.049 1.00 0.00 H new ATOM 524 N SER A 36 -5.182 -2.761 10.948 1.00 0.00 N ATOM 525 CA SER A 36 -6.342 -3.615 11.353 1.00 0.00 C ATOM 526 C SER A 36 -7.607 -2.762 11.521 1.00 0.00 C ATOM 527 O SER A 36 -7.715 -1.981 12.445 1.00 0.00 O ATOM 528 CB SER A 36 -6.010 -4.308 12.677 1.00 0.00 C ATOM 529 OG SER A 36 -7.252 -4.840 13.114 1.00 0.00 O ATOM 0 H SER A 36 -4.466 -2.628 11.662 1.00 0.00 H new ATOM 0 HA SER A 36 -6.527 -4.358 10.577 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.267 -5.093 12.540 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.601 -3.605 13.403 1.00 0.00 H new ATOM 0 HG SER A 36 -7.126 -5.307 13.966 1.00 0.00 H new ATOM 535 N GLY A 37 -8.540 -2.939 10.620 1.00 0.00 N ATOM 536 CA GLY A 37 -9.806 -2.150 10.702 1.00 0.00 C ATOM 537 C GLY A 37 -10.248 -1.711 9.306 1.00 0.00 C ATOM 538 O GLY A 37 -11.414 -1.468 9.067 1.00 0.00 O ATOM 0 H GLY A 37 -8.481 -3.590 9.837 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.588 -2.751 11.166 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.657 -1.276 11.336 1.00 0.00 H new ATOM 542 N TYR A 38 -9.298 -1.617 8.414 1.00 0.00 N ATOM 543 CA TYR A 38 -9.633 -1.201 7.020 1.00 0.00 C ATOM 544 C TYR A 38 -9.712 -2.434 6.110 1.00 0.00 C ATOM 545 O TYR A 38 -8.807 -3.246 6.093 1.00 0.00 O ATOM 546 CB TYR A 38 -8.546 -0.256 6.511 1.00 0.00 C ATOM 547 CG TYR A 38 -8.540 1.012 7.366 1.00 0.00 C ATOM 548 CD1 TYR A 38 -9.501 1.986 7.181 1.00 0.00 C ATOM 549 CD2 TYR A 38 -7.578 1.200 8.335 1.00 0.00 C ATOM 550 CE1 TYR A 38 -9.499 3.128 7.954 1.00 0.00 C ATOM 551 CE2 TYR A 38 -7.573 2.344 9.108 1.00 0.00 C ATOM 552 CZ TYR A 38 -8.535 3.318 8.924 1.00 0.00 C ATOM 553 OH TYR A 38 -8.537 4.461 9.700 1.00 0.00 O ATOM 0 H TYR A 38 -8.311 -1.809 8.588 1.00 0.00 H new ATOM 0 HA TYR A 38 -10.598 -0.695 7.012 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -7.573 -0.744 6.557 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -8.727 -0.003 5.466 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -10.260 1.852 6.425 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -6.821 0.446 8.491 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.258 3.880 7.799 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.811 2.478 9.862 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.789 4.429 10.332 1.00 0.00 H new ATOM 563 N VAL A 39 -10.797 -2.548 5.378 1.00 0.00 N ATOM 564 CA VAL A 39 -10.956 -3.725 4.460 1.00 0.00 C ATOM 565 C VAL A 39 -11.216 -3.250 3.023 1.00 0.00 C ATOM 566 O VAL A 39 -11.492 -2.085 2.790 1.00 0.00 O ATOM 567 CB VAL A 39 -12.129 -4.585 4.939 1.00 0.00 C ATOM 568 CG1 VAL A 39 -11.753 -5.265 6.256 1.00 0.00 C ATOM 569 CG2 VAL A 39 -13.352 -3.696 5.165 1.00 0.00 C ATOM 0 H VAL A 39 -11.572 -1.885 5.375 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.038 -4.313 4.473 1.00 0.00 H new ATOM 0 HB VAL A 39 -12.358 -5.340 4.187 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -12.586 -5.878 6.600 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -10.877 -5.896 6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -11.527 -4.507 7.006 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -14.188 -4.307 5.506 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -13.121 -2.944 5.919 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -13.621 -3.202 4.231 1.00 0.00 H new ATOM 579 N GLY A 40 -11.118 -4.169 2.094 1.00 0.00 N ATOM 580 CA GLY A 40 -11.347 -3.816 0.658 1.00 0.00 C ATOM 581 C GLY A 40 -10.043 -3.968 -0.132 1.00 0.00 C ATOM 582 O GLY A 40 -8.974 -4.026 0.442 1.00 0.00 O ATOM 0 H GLY A 40 -10.889 -5.148 2.268 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.116 -4.462 0.234 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.712 -2.792 0.580 1.00 0.00 H new ATOM 586 N ALA A 41 -10.156 -4.032 -1.432 1.00 0.00 N ATOM 587 CA ALA A 41 -8.923 -4.181 -2.261 1.00 0.00 C ATOM 588 C ALA A 41 -7.975 -3.007 -2.005 1.00 0.00 C ATOM 589 O ALA A 41 -6.784 -3.188 -1.849 1.00 0.00 O ATOM 590 CB ALA A 41 -9.307 -4.216 -3.738 1.00 0.00 C ATOM 0 H ALA A 41 -11.034 -3.988 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 41 -8.419 -5.109 -1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.408 -4.325 -4.345 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.973 -5.059 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.815 -3.289 -4.004 1.00 0.00 H new ATOM 596 N ARG A 42 -8.525 -1.825 -1.974 1.00 0.00 N ATOM 597 CA ARG A 42 -7.677 -0.623 -1.715 1.00 0.00 C ATOM 598 C ARG A 42 -7.758 -0.255 -0.232 1.00 0.00 C ATOM 599 O ARG A 42 -7.295 0.789 0.181 1.00 0.00 O ATOM 600 CB ARG A 42 -8.185 0.543 -2.560 1.00 0.00 C ATOM 601 CG ARG A 42 -9.141 0.009 -3.630 1.00 0.00 C ATOM 602 CD ARG A 42 -9.482 1.137 -4.602 1.00 0.00 C ATOM 603 NE ARG A 42 -10.787 0.839 -5.253 1.00 0.00 N ATOM 604 CZ ARG A 42 -10.812 0.085 -6.316 1.00 0.00 C ATOM 605 NH1 ARG A 42 -10.085 0.423 -7.346 1.00 0.00 N ATOM 606 NH2 ARG A 42 -11.566 -0.981 -6.316 1.00 0.00 N ATOM 0 H ARG A 42 -9.518 -1.638 -2.115 1.00 0.00 H new ATOM 0 HA ARG A 42 -6.642 -0.840 -1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -8.696 1.270 -1.929 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.348 1.060 -3.029 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -8.681 -0.822 -4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -10.049 -0.375 -3.165 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -9.534 2.088 -4.072 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -8.700 1.235 -5.355 1.00 0.00 H new ATOM 0 HE ARG A 42 -11.652 1.221 -4.871 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -9.510 1.265 -7.310 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -10.092 -0.155 -8.187 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -12.123 -1.212 -5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.598 -1.583 -7.139 1.00 0.00 H new ATOM 620 N CYS A 43 -8.348 -1.131 0.535 1.00 0.00 N ATOM 621 CA CYS A 43 -8.480 -0.861 1.993 1.00 0.00 C ATOM 622 C CYS A 43 -8.993 0.563 2.217 1.00 0.00 C ATOM 623 O CYS A 43 -8.362 1.353 2.892 1.00 0.00 O ATOM 624 CB CYS A 43 -7.117 -1.027 2.661 1.00 0.00 C ATOM 625 SG CYS A 43 -6.432 -2.702 2.744 1.00 0.00 S ATOM 0 H CYS A 43 -8.742 -2.016 0.217 1.00 0.00 H new ATOM 0 HA CYS A 43 -9.190 -1.565 2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -6.403 -0.396 2.132 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -7.190 -0.642 3.678 1.00 0.00 H new ATOM 630 N GLU A 44 -10.131 0.858 1.637 1.00 0.00 N ATOM 631 CA GLU A 44 -10.715 2.222 1.803 1.00 0.00 C ATOM 632 C GLU A 44 -11.927 2.159 2.734 1.00 0.00 C ATOM 633 O GLU A 44 -12.288 3.138 3.357 1.00 0.00 O ATOM 634 CB GLU A 44 -11.147 2.752 0.439 1.00 0.00 C ATOM 635 CG GLU A 44 -11.906 4.066 0.630 1.00 0.00 C ATOM 636 CD GLU A 44 -13.410 3.782 0.642 1.00 0.00 C ATOM 637 OE1 GLU A 44 -13.952 3.693 -0.448 1.00 0.00 O ATOM 638 OE2 GLU A 44 -13.932 3.671 1.738 1.00 0.00 O ATOM 0 H GLU A 44 -10.676 0.217 1.060 1.00 0.00 H new ATOM 0 HA GLU A 44 -9.967 2.886 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -10.275 2.910 -0.196 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -11.780 2.022 -0.065 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -11.606 4.540 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -11.662 4.761 -0.173 1.00 0.00 H new ATOM 645 N HIS A 45 -12.531 1.003 2.814 1.00 0.00 N ATOM 646 CA HIS A 45 -13.723 0.862 3.697 1.00 0.00 C ATOM 647 C HIS A 45 -13.283 0.451 5.103 1.00 0.00 C ATOM 648 O HIS A 45 -12.113 0.496 5.427 1.00 0.00 O ATOM 649 CB HIS A 45 -14.651 -0.203 3.119 1.00 0.00 C ATOM 650 CG HIS A 45 -14.616 -0.135 1.589 1.00 0.00 C ATOM 651 ND1 HIS A 45 -14.941 0.865 0.907 1.00 0.00 N ATOM 652 CD2 HIS A 45 -14.242 -1.098 0.672 1.00 0.00 C ATOM 653 CE1 HIS A 45 -14.813 0.636 -0.337 1.00 0.00 C ATOM 654 NE2 HIS A 45 -14.371 -0.595 -0.582 1.00 0.00 N ATOM 0 H HIS A 45 -12.254 0.160 2.312 1.00 0.00 H new ATOM 0 HA HIS A 45 -14.248 1.816 3.754 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -14.342 -1.192 3.457 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -15.669 -0.047 3.477 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -15.266 1.749 1.299 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -13.901 -2.094 0.915 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -15.038 1.359 -1.108 1.00 0.00 H new ATOM 662 N ALA A 46 -14.231 0.056 5.906 1.00 0.00 N ATOM 663 CA ALA A 46 -13.897 -0.359 7.283 1.00 0.00 C ATOM 664 C ALA A 46 -14.772 -1.528 7.694 1.00 0.00 C ATOM 665 O ALA A 46 -15.935 -1.596 7.349 1.00 0.00 O ATOM 666 CB ALA A 46 -14.141 0.799 8.234 1.00 0.00 C ATOM 0 H ALA A 46 -15.220 0.005 5.662 1.00 0.00 H new ATOM 0 HA ALA A 46 -12.849 -0.656 7.321 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -13.895 0.493 9.251 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -13.514 1.644 7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -15.190 1.093 8.188 1.00 0.00 H new ATOM 672 N ASP A 47 -14.194 -2.421 8.419 1.00 0.00 N ATOM 673 CA ASP A 47 -14.970 -3.598 8.878 1.00 0.00 C ATOM 674 C ASP A 47 -16.023 -3.158 9.896 1.00 0.00 C ATOM 675 O ASP A 47 -16.724 -3.969 10.472 1.00 0.00 O ATOM 676 CB ASP A 47 -14.007 -4.616 9.505 1.00 0.00 C ATOM 677 CG ASP A 47 -14.802 -5.707 10.229 1.00 0.00 C ATOM 678 OD1 ASP A 47 -15.101 -5.476 11.390 1.00 0.00 O ATOM 679 OD2 ASP A 47 -15.064 -6.708 9.584 1.00 0.00 O ATOM 0 H ASP A 47 -13.219 -2.394 8.718 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.481 -4.060 8.033 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.381 -5.062 8.732 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.339 -4.115 10.206 1.00 0.00 H new ATOM 684 N LEU A 48 -16.115 -1.874 10.084 1.00 0.00 N ATOM 685 CA LEU A 48 -17.114 -1.338 11.051 1.00 0.00 C ATOM 686 C LEU A 48 -18.346 -0.833 10.302 1.00 0.00 C ATOM 687 O LEU A 48 -18.416 0.316 9.918 1.00 0.00 O ATOM 688 CB LEU A 48 -16.499 -0.183 11.826 1.00 0.00 C ATOM 689 CG LEU A 48 -16.083 -0.670 13.212 1.00 0.00 C ATOM 690 CD1 LEU A 48 -15.087 -1.821 13.064 1.00 0.00 C ATOM 691 CD2 LEU A 48 -15.416 0.478 13.969 1.00 0.00 C ATOM 0 H LEU A 48 -15.544 -1.172 9.612 1.00 0.00 H new ATOM 0 HA LEU A 48 -17.406 -2.133 11.737 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.634 0.209 11.291 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -17.216 0.633 11.915 1.00 0.00 H new ATOM 0 HG LEU A 48 -16.961 -1.012 13.760 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -14.787 -2.172 14.051 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -15.554 -2.638 12.515 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -14.208 -1.474 12.520 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -15.117 0.135 14.960 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.536 0.813 13.420 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -16.119 1.305 14.068 1.00 0.00 H new ATOM 703 N LEU A 49 -19.286 -1.706 10.123 1.00 0.00 N ATOM 704 CA LEU A 49 -20.532 -1.326 9.397 1.00 0.00 C ATOM 705 C LEU A 49 -20.207 -0.428 8.192 1.00 0.00 C ATOM 706 O LEU A 49 -20.408 0.769 8.233 1.00 0.00 O ATOM 707 CB LEU A 49 -21.447 -0.584 10.364 1.00 0.00 C ATOM 708 CG LEU A 49 -21.751 -1.492 11.564 1.00 0.00 C ATOM 709 CD1 LEU A 49 -20.882 -1.070 12.752 1.00 0.00 C ATOM 710 CD2 LEU A 49 -23.224 -1.351 11.945 1.00 0.00 C ATOM 0 H LEU A 49 -19.251 -2.672 10.447 1.00 0.00 H new ATOM 0 HA LEU A 49 -21.024 -2.225 9.025 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -20.971 0.337 10.700 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -22.373 -0.300 9.863 1.00 0.00 H new ATOM 0 HG LEU A 49 -21.537 -2.528 11.301 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -21.096 -1.713 13.606 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -19.830 -1.161 12.483 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -21.101 -0.035 13.014 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -23.443 -1.995 12.797 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -23.434 -0.315 12.210 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -23.848 -1.643 11.100 1.00 0.00 H new ATOM 722 N ALA A 50 -19.706 -1.030 7.145 1.00 0.00 N ATOM 723 CA ALA A 50 -19.365 -0.230 5.932 1.00 0.00 C ATOM 724 C ALA A 50 -18.911 -1.159 4.796 1.00 0.00 C ATOM 725 O ALA A 50 -19.039 -2.358 4.991 1.00 0.00 O ATOM 726 CB ALA A 50 -18.241 0.748 6.275 1.00 0.00 C ATOM 727 OXT ALA A 50 -18.462 -0.616 3.799 1.00 0.00 O ATOM 0 H ALA A 50 -19.520 -2.031 7.077 1.00 0.00 H new ATOM 0 HA ALA A 50 -20.247 0.321 5.605 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -17.988 1.335 5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -18.569 1.415 7.072 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -17.363 0.192 6.605 1.00 0.00 H new TER 733 ALA A 50