USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 306 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 159:sc= 0.0321 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0236 USER MOD Single : A 3 SER OG : rot 18:sc= 0.921 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0207 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 148:sc= 1.1 (180deg=0.27) USER MOD Single : A 10 GLN : amide:sc= 0.97 K(o=0.97,f=0) USER MOD Single : A 24 CYS SG : rot -38:sc= 0.00374 USER MOD Single : A 25 THR OG1 : rot -79:sc= 1.27 USER MOD Single : A 29 SER OG : rot 39:sc= 0.783 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 166:sc= -0.0458 (180deg=-0.226) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.111 0.987 -6.550 1.00 0.00 N ATOM 2 CA THR A 1 -25.972 1.916 -6.671 1.00 0.00 C ATOM 3 C THR A 1 -24.745 1.191 -7.220 1.00 0.00 C ATOM 4 O THR A 1 -24.443 0.067 -6.818 1.00 0.00 O ATOM 5 CB THR A 1 -25.643 2.541 -5.301 1.00 0.00 C ATOM 6 OG1 THR A 1 -26.827 3.124 -4.744 1.00 0.00 O ATOM 7 CG2 THR A 1 -24.564 3.605 -5.422 1.00 0.00 C ATOM 0 H1 THR A 1 -27.800 1.369 -5.871 1.00 0.00 H new ATOM 0 H2 THR A 1 -27.566 0.873 -7.478 1.00 0.00 H new ATOM 0 H3 THR A 1 -26.771 0.063 -6.216 1.00 0.00 H new ATOM 0 HA THR A 1 -26.250 2.709 -7.365 1.00 0.00 H new ATOM 0 HB THR A 1 -25.271 1.751 -4.648 1.00 0.00 H new ATOM 0 HG1 THR A 1 -26.618 3.520 -3.872 1.00 0.00 H new ATOM 0 HG21 THR A 1 -24.356 4.026 -4.438 1.00 0.00 H new ATOM 0 HG22 THR A 1 -23.655 3.158 -5.825 1.00 0.00 H new ATOM 0 HG23 THR A 1 -24.906 4.396 -6.090 1.00 0.00 H new ATOM 17 N TRP A 2 -24.051 1.830 -8.152 1.00 0.00 N ATOM 18 CA TRP A 2 -22.859 1.250 -8.744 1.00 0.00 C ATOM 19 C TRP A 2 -21.628 2.028 -8.306 1.00 0.00 C ATOM 20 O TRP A 2 -21.754 3.065 -7.655 1.00 0.00 O ATOM 21 CB TRP A 2 -22.961 1.247 -10.269 1.00 0.00 C ATOM 22 CG TRP A 2 -24.088 0.412 -10.791 1.00 0.00 C ATOM 23 CD1 TRP A 2 -24.021 -0.880 -11.223 1.00 0.00 C ATOM 24 CD2 TRP A 2 -25.453 0.813 -10.935 1.00 0.00 C ATOM 25 NE1 TRP A 2 -25.261 -1.304 -11.632 1.00 0.00 N ATOM 26 CE2 TRP A 2 -26.158 -0.284 -11.460 1.00 0.00 C ATOM 27 CE3 TRP A 2 -26.144 1.993 -10.668 1.00 0.00 C ATOM 28 CZ2 TRP A 2 -27.524 -0.231 -11.727 1.00 0.00 C ATOM 29 CZ3 TRP A 2 -27.499 2.047 -10.931 1.00 0.00 C ATOM 30 CH2 TRP A 2 -28.176 0.939 -11.453 1.00 0.00 C ATOM 0 H TRP A 2 -24.296 2.752 -8.513 1.00 0.00 H new ATOM 0 HA TRP A 2 -22.770 0.219 -8.402 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -23.086 2.272 -10.619 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -22.024 0.880 -10.687 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -23.124 -1.481 -11.241 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -25.479 -2.229 -12.004 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -25.629 2.851 -10.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -28.048 -1.082 -12.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -28.044 2.958 -10.731 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -29.237 1.010 -11.644 1.00 0.00 H new ATOM 41 N SER A 3 -20.451 1.527 -8.683 1.00 0.00 N ATOM 42 CA SER A 3 -19.167 2.147 -8.352 1.00 0.00 C ATOM 43 C SER A 3 -19.063 2.485 -6.865 1.00 0.00 C ATOM 44 O SER A 3 -19.333 3.614 -6.448 1.00 0.00 O ATOM 45 CB SER A 3 -18.909 3.394 -9.220 1.00 0.00 C ATOM 46 OG SER A 3 -19.960 4.341 -9.113 1.00 0.00 O ATOM 0 H SER A 3 -20.361 0.672 -9.232 1.00 0.00 H new ATOM 0 HA SER A 3 -18.392 1.414 -8.574 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.970 3.858 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 3 -18.796 3.094 -10.262 1.00 0.00 H new ATOM 0 HG SER A 3 -20.493 4.150 -8.313 1.00 0.00 H new ATOM 52 N GLY A 4 -18.673 1.499 -6.066 1.00 0.00 N ATOM 53 CA GLY A 4 -18.483 1.725 -4.646 1.00 0.00 C ATOM 54 C GLY A 4 -17.180 2.444 -4.362 1.00 0.00 C ATOM 55 O GLY A 4 -16.340 1.952 -3.610 1.00 0.00 O ATOM 0 H GLY A 4 -18.485 0.546 -6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.315 2.312 -4.257 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.493 0.770 -4.121 1.00 0.00 H new ATOM 59 N THR A 5 -17.029 3.614 -4.962 1.00 0.00 N ATOM 60 CA THR A 5 -15.807 4.393 -4.874 1.00 0.00 C ATOM 61 C THR A 5 -15.456 4.724 -3.431 1.00 0.00 C ATOM 62 O THR A 5 -14.333 4.493 -2.985 1.00 0.00 O ATOM 63 CB THR A 5 -15.955 5.694 -5.678 1.00 0.00 C ATOM 64 OG1 THR A 5 -17.250 6.258 -5.440 1.00 0.00 O ATOM 65 CG2 THR A 5 -15.772 5.435 -7.166 1.00 0.00 C ATOM 0 H THR A 5 -17.757 4.052 -5.527 1.00 0.00 H new ATOM 0 HA THR A 5 -15.000 3.791 -5.290 1.00 0.00 H new ATOM 0 HB THR A 5 -15.184 6.393 -5.354 1.00 0.00 H new ATOM 0 HG1 THR A 5 -17.344 7.089 -5.951 1.00 0.00 H new ATOM 0 HG21 THR A 5 -15.881 6.371 -7.714 1.00 0.00 H new ATOM 0 HG22 THR A 5 -14.778 5.024 -7.344 1.00 0.00 H new ATOM 0 HG23 THR A 5 -16.525 4.725 -7.507 1.00 0.00 H new ATOM 73 N LYS A 6 -16.424 5.249 -2.697 1.00 0.00 N ATOM 74 CA LYS A 6 -16.207 5.631 -1.309 1.00 0.00 C ATOM 75 C LYS A 6 -16.486 4.464 -0.369 1.00 0.00 C ATOM 76 O LYS A 6 -16.612 4.643 0.842 1.00 0.00 O ATOM 77 CB LYS A 6 -17.091 6.820 -0.937 1.00 0.00 C ATOM 78 CG LYS A 6 -16.823 8.061 -1.769 1.00 0.00 C ATOM 79 CD LYS A 6 -17.638 9.245 -1.283 1.00 0.00 C ATOM 80 CE LYS A 6 -19.131 9.019 -1.468 1.00 0.00 C ATOM 81 NZ LYS A 6 -19.931 10.160 -0.950 1.00 0.00 N ATOM 0 H LYS A 6 -17.369 5.421 -3.039 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.161 5.918 -1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -18.137 6.535 -1.052 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -16.940 7.059 0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -15.762 8.307 -1.726 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -17.061 7.858 -2.813 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -17.426 9.424 -0.229 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -17.336 10.141 -1.826 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -19.348 8.874 -2.526 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -19.427 8.105 -0.954 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -20.943 9.968 -1.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -19.743 10.283 0.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -19.667 11.028 -1.458 1.00 0.00 H new ATOM 95 N LYS A 7 -16.592 3.270 -0.926 1.00 0.00 N ATOM 96 CA LYS A 7 -16.798 2.078 -0.118 1.00 0.00 C ATOM 97 C LYS A 7 -15.593 1.157 -0.206 1.00 0.00 C ATOM 98 O LYS A 7 -15.009 0.796 0.811 1.00 0.00 O ATOM 99 CB LYS A 7 -18.066 1.339 -0.555 1.00 0.00 C ATOM 100 CG LYS A 7 -19.358 2.099 -0.271 1.00 0.00 C ATOM 101 CD LYS A 7 -19.946 1.769 1.102 1.00 0.00 C ATOM 102 CE LYS A 7 -19.098 2.294 2.258 1.00 0.00 C ATOM 103 NZ LYS A 7 -18.946 3.773 2.222 1.00 0.00 N ATOM 0 H LYS A 7 -16.539 3.099 -1.930 1.00 0.00 H new ATOM 0 HA LYS A 7 -16.921 2.389 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -18.005 1.135 -1.624 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -18.105 0.375 -0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -19.166 3.170 -0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -20.091 1.863 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -20.948 2.192 1.173 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -20.049 0.688 1.196 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -19.555 2.001 3.203 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -18.113 1.829 2.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -18.874 4.138 3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -18.085 4.021 1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -19.773 4.196 1.754 1.00 0.00 H new ATOM 117 N ARG A 8 -15.203 0.805 -1.421 1.00 0.00 N ATOM 118 CA ARG A 8 -14.082 -0.102 -1.630 1.00 0.00 C ATOM 119 C ARG A 8 -12.761 0.573 -1.290 1.00 0.00 C ATOM 120 O ARG A 8 -11.767 -0.094 -1.006 1.00 0.00 O ATOM 121 CB ARG A 8 -14.062 -0.599 -3.075 1.00 0.00 C ATOM 122 CG ARG A 8 -15.267 -1.447 -3.444 1.00 0.00 C ATOM 123 CD ARG A 8 -15.425 -2.618 -2.490 1.00 0.00 C ATOM 124 NE ARG A 8 -16.502 -3.517 -2.893 1.00 0.00 N ATOM 125 CZ ARG A 8 -16.846 -4.613 -2.221 1.00 0.00 C ATOM 126 NH1 ARG A 8 -16.220 -4.930 -1.094 1.00 0.00 N ATOM 127 NH2 ARG A 8 -17.825 -5.386 -2.673 1.00 0.00 N ATOM 0 H ARG A 8 -15.646 1.133 -2.279 1.00 0.00 H new ATOM 0 HA ARG A 8 -14.211 -0.955 -0.964 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -14.014 0.260 -3.745 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.155 -1.181 -3.237 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -16.167 -0.833 -3.423 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -15.157 -1.817 -4.463 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -14.489 -3.174 -2.442 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -15.624 -2.242 -1.486 1.00 0.00 H new ATOM 0 HE ARG A 8 -17.022 -3.292 -3.741 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -15.473 -4.333 -0.740 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -16.486 -5.771 -0.582 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -18.313 -5.140 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -18.090 -6.226 -2.159 1.00 0.00 H new ATOM 141 N ALA A 9 -12.769 1.901 -1.293 1.00 0.00 N ATOM 142 CA ALA A 9 -11.576 2.684 -0.989 1.00 0.00 C ATOM 143 C ALA A 9 -11.045 2.373 0.406 1.00 0.00 C ATOM 144 O ALA A 9 -9.847 2.486 0.660 1.00 0.00 O ATOM 145 CB ALA A 9 -11.875 4.170 -1.115 1.00 0.00 C ATOM 0 H ALA A 9 -13.594 2.462 -1.504 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.806 2.411 -1.710 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.976 4.743 -0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -12.196 4.391 -2.133 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.667 4.442 -0.417 1.00 0.00 H new ATOM 151 N GLN A 10 -11.939 1.961 1.301 1.00 0.00 N ATOM 152 CA GLN A 10 -11.558 1.646 2.675 1.00 0.00 C ATOM 153 C GLN A 10 -10.624 0.441 2.703 1.00 0.00 C ATOM 154 O GLN A 10 -9.770 0.314 3.582 1.00 0.00 O ATOM 155 CB GLN A 10 -12.804 1.367 3.525 1.00 0.00 C ATOM 156 CG GLN A 10 -13.426 -0.002 3.290 1.00 0.00 C ATOM 157 CD GLN A 10 -14.718 -0.195 4.056 1.00 0.00 C ATOM 158 OE1 GLN A 10 -14.717 -0.641 5.202 1.00 0.00 O ATOM 159 NE2 GLN A 10 -15.828 0.126 3.419 1.00 0.00 N ATOM 0 H GLN A 10 -12.931 1.838 1.100 1.00 0.00 H new ATOM 0 HA GLN A 10 -11.034 2.506 3.094 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -12.539 1.457 4.578 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -13.551 2.133 3.317 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -13.617 -0.132 2.225 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -12.715 -0.775 3.583 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -15.783 0.493 2.468 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -16.732 0.007 3.877 1.00 0.00 H new ATOM 168 N ARG A 11 -10.788 -0.434 1.723 1.00 0.00 N ATOM 169 CA ARG A 11 -9.991 -1.636 1.624 1.00 0.00 C ATOM 170 C ARG A 11 -8.801 -1.417 0.700 1.00 0.00 C ATOM 171 O ARG A 11 -7.680 -1.811 1.016 1.00 0.00 O ATOM 172 CB ARG A 11 -10.863 -2.788 1.125 1.00 0.00 C ATOM 173 CG ARG A 11 -10.101 -3.820 0.320 1.00 0.00 C ATOM 174 CD ARG A 11 -10.930 -5.066 0.077 1.00 0.00 C ATOM 175 NE ARG A 11 -11.244 -5.761 1.322 1.00 0.00 N ATOM 176 CZ ARG A 11 -12.157 -6.722 1.425 1.00 0.00 C ATOM 177 NH1 ARG A 11 -12.847 -7.110 0.357 1.00 0.00 N ATOM 178 NH2 ARG A 11 -12.371 -7.305 2.598 1.00 0.00 N ATOM 0 H ARG A 11 -11.477 -0.327 0.978 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.603 -1.889 2.611 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -11.328 -3.278 1.981 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.669 -2.384 0.512 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.804 -3.389 -0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.186 -4.089 0.847 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.855 -4.793 -0.430 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -10.388 -5.739 -0.588 1.00 0.00 H new ATOM 0 HE ARG A 11 -10.732 -5.493 2.163 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.677 -6.670 -0.547 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -13.546 -7.848 0.442 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.836 -7.015 3.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.071 -8.043 2.681 1.00 0.00 H new ATOM 192 N ILE A 12 -9.050 -0.768 -0.433 1.00 0.00 N ATOM 193 CA ILE A 12 -8.003 -0.521 -1.418 1.00 0.00 C ATOM 194 C ILE A 12 -6.891 0.338 -0.815 1.00 0.00 C ATOM 195 O ILE A 12 -5.737 0.266 -1.236 1.00 0.00 O ATOM 196 CB ILE A 12 -8.576 0.159 -2.683 1.00 0.00 C ATOM 197 CG1 ILE A 12 -9.655 -0.726 -3.308 1.00 0.00 C ATOM 198 CG2 ILE A 12 -7.474 0.445 -3.697 1.00 0.00 C ATOM 199 CD1 ILE A 12 -10.354 -0.099 -4.492 1.00 0.00 C ATOM 0 H ILE A 12 -9.967 -0.404 -0.692 1.00 0.00 H new ATOM 0 HA ILE A 12 -7.585 -1.485 -1.709 1.00 0.00 H new ATOM 0 HB ILE A 12 -9.020 1.110 -2.390 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -9.202 -1.666 -3.623 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -10.397 -0.968 -2.547 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.904 0.923 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -6.732 1.107 -3.251 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.997 -0.490 -3.989 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -11.104 -0.789 -4.879 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -10.838 0.827 -4.180 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -9.624 0.118 -5.272 1.00 0.00 H new ATOM 211 N LEU A 13 -7.252 1.135 0.185 1.00 0.00 N ATOM 212 CA LEU A 13 -6.289 1.935 0.929 1.00 0.00 C ATOM 213 C LEU A 13 -5.170 1.058 1.483 1.00 0.00 C ATOM 214 O LEU A 13 -4.003 1.442 1.468 1.00 0.00 O ATOM 215 CB LEU A 13 -6.996 2.668 2.075 1.00 0.00 C ATOM 216 CG LEU A 13 -6.091 3.468 3.016 1.00 0.00 C ATOM 217 CD1 LEU A 13 -5.409 4.606 2.275 1.00 0.00 C ATOM 218 CD2 LEU A 13 -6.891 4.002 4.194 1.00 0.00 C ATOM 0 H LEU A 13 -8.216 1.244 0.501 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.849 2.666 0.251 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.733 3.347 1.646 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.544 1.935 2.666 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.318 2.800 3.395 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -4.772 5.159 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.802 4.201 1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.164 5.275 1.862 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.233 4.568 4.854 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.686 4.652 3.829 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.328 3.169 4.745 1.00 0.00 H new ATOM 230 N ILE A 14 -5.536 -0.126 1.956 1.00 0.00 N ATOM 231 CA ILE A 14 -4.569 -1.070 2.488 1.00 0.00 C ATOM 232 C ILE A 14 -3.626 -1.544 1.387 1.00 0.00 C ATOM 233 O ILE A 14 -2.412 -1.611 1.575 1.00 0.00 O ATOM 234 CB ILE A 14 -5.283 -2.279 3.117 1.00 0.00 C ATOM 235 CG1 ILE A 14 -6.311 -1.799 4.146 1.00 0.00 C ATOM 236 CG2 ILE A 14 -4.280 -3.225 3.761 1.00 0.00 C ATOM 237 CD1 ILE A 14 -5.714 -1.023 5.302 1.00 0.00 C ATOM 0 H ILE A 14 -6.501 -0.454 1.981 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.988 -0.563 3.259 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.801 -2.827 2.330 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.047 -1.172 3.643 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -6.845 -2.663 4.540 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.808 -4.072 4.199 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.582 -3.584 3.005 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.731 -2.697 4.541 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.508 -0.719 5.985 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.000 -1.653 5.833 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.205 -0.138 4.921 1.00 0.00 H new ATOM 249 N PHE A 15 -4.197 -1.837 0.227 1.00 0.00 N ATOM 250 CA PHE A 15 -3.425 -2.301 -0.918 1.00 0.00 C ATOM 251 C PHE A 15 -2.501 -1.207 -1.436 1.00 0.00 C ATOM 252 O PHE A 15 -1.362 -1.479 -1.816 1.00 0.00 O ATOM 253 CB PHE A 15 -4.356 -2.776 -2.032 1.00 0.00 C ATOM 254 CG PHE A 15 -5.106 -4.029 -1.684 1.00 0.00 C ATOM 255 CD1 PHE A 15 -6.299 -3.966 -0.990 1.00 0.00 C ATOM 256 CD2 PHE A 15 -4.609 -5.268 -2.048 1.00 0.00 C ATOM 257 CE1 PHE A 15 -6.985 -5.117 -0.665 1.00 0.00 C ATOM 258 CE2 PHE A 15 -5.291 -6.425 -1.727 1.00 0.00 C ATOM 259 CZ PHE A 15 -6.482 -6.350 -1.033 1.00 0.00 C ATOM 0 H PHE A 15 -5.199 -1.761 0.053 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.810 -3.139 -0.591 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.070 -1.985 -2.261 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.771 -2.950 -2.935 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -6.698 -3.006 -0.699 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.677 -5.331 -2.590 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.917 -5.055 -0.122 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.894 -7.386 -2.018 1.00 0.00 H new ATOM 0 HZ PHE A 15 -7.019 -7.252 -0.779 1.00 0.00 H new ATOM 269 N LEU A 16 -2.989 0.028 -1.445 1.00 0.00 N ATOM 270 CA LEU A 16 -2.185 1.151 -1.896 1.00 0.00 C ATOM 271 C LEU A 16 -1.090 1.436 -0.871 1.00 0.00 C ATOM 272 O LEU A 16 0.033 1.787 -1.229 1.00 0.00 O ATOM 273 CB LEU A 16 -3.084 2.380 -2.181 1.00 0.00 C ATOM 274 CG LEU A 16 -3.321 3.375 -1.039 1.00 0.00 C ATOM 275 CD1 LEU A 16 -2.116 4.282 -0.864 1.00 0.00 C ATOM 276 CD2 LEU A 16 -4.565 4.204 -1.321 1.00 0.00 C ATOM 0 H LEU A 16 -3.933 0.274 -1.146 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.693 0.907 -2.838 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.647 2.927 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -4.056 2.014 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.469 2.816 -0.115 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.302 4.982 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.238 3.680 -0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -1.941 4.837 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.726 4.908 -0.505 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.433 4.753 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.429 3.545 -1.408 1.00 0.00 H new ATOM 288 N LEU A 17 -1.421 1.254 0.404 1.00 0.00 N ATOM 289 CA LEU A 17 -0.457 1.405 1.483 1.00 0.00 C ATOM 290 C LEU A 17 0.690 0.421 1.308 1.00 0.00 C ATOM 291 O LEU A 17 1.862 0.807 1.316 1.00 0.00 O ATOM 292 CB LEU A 17 -1.147 1.175 2.831 1.00 0.00 C ATOM 293 CG LEU A 17 -0.226 1.141 4.047 1.00 0.00 C ATOM 294 CD1 LEU A 17 0.446 2.486 4.250 1.00 0.00 C ATOM 295 CD2 LEU A 17 -1.010 0.736 5.284 1.00 0.00 C ATOM 0 H LEU A 17 -2.359 1.000 0.714 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.053 2.417 1.457 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.886 1.962 2.979 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.691 0.232 2.784 1.00 0.00 H new ATOM 0 HG LEU A 17 0.554 0.400 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.098 2.439 5.122 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.037 2.734 3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.313 3.252 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.344 0.715 6.146 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.809 1.456 5.460 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.441 -0.254 5.134 1.00 0.00 H new ATOM 307 N GLU A 18 0.335 -0.849 1.141 1.00 0.00 N ATOM 308 CA GLU A 18 1.317 -1.898 0.903 1.00 0.00 C ATOM 309 C GLU A 18 2.134 -1.602 -0.345 1.00 0.00 C ATOM 310 O GLU A 18 3.352 -1.754 -0.343 1.00 0.00 O ATOM 311 CB GLU A 18 0.636 -3.260 0.762 1.00 0.00 C ATOM 312 CG GLU A 18 -0.015 -3.755 2.041 1.00 0.00 C ATOM 313 CD GLU A 18 -0.584 -5.149 1.893 1.00 0.00 C ATOM 314 OE1 GLU A 18 0.203 -6.120 1.914 1.00 0.00 O ATOM 315 OE2 GLU A 18 -1.816 -5.287 1.752 1.00 0.00 O ATOM 0 H GLU A 18 -0.631 -1.176 1.167 1.00 0.00 H new ATOM 0 HA GLU A 18 1.986 -1.926 1.763 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.121 -3.198 -0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.374 -3.992 0.434 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.720 -3.748 2.846 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.811 -3.069 2.330 1.00 0.00 H new ATOM 322 N PHE A 19 1.461 -1.165 -1.403 1.00 0.00 N ATOM 323 CA PHE A 19 2.127 -0.863 -2.662 1.00 0.00 C ATOM 324 C PHE A 19 3.205 0.199 -2.475 1.00 0.00 C ATOM 325 O PHE A 19 4.336 0.024 -2.925 1.00 0.00 O ATOM 326 CB PHE A 19 1.115 -0.394 -3.709 1.00 0.00 C ATOM 327 CG PHE A 19 1.739 -0.092 -5.042 1.00 0.00 C ATOM 328 CD1 PHE A 19 2.245 -1.112 -5.831 1.00 0.00 C ATOM 329 CD2 PHE A 19 1.834 1.213 -5.498 1.00 0.00 C ATOM 330 CE1 PHE A 19 2.830 -0.837 -7.052 1.00 0.00 C ATOM 331 CE2 PHE A 19 2.420 1.494 -6.717 1.00 0.00 C ATOM 332 CZ PHE A 19 2.920 0.467 -7.495 1.00 0.00 C ATOM 0 H PHE A 19 0.453 -1.012 -1.413 1.00 0.00 H new ATOM 0 HA PHE A 19 2.602 -1.780 -3.011 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.353 -1.162 -3.838 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.609 0.499 -3.341 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.181 -2.134 -5.488 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.446 2.019 -4.894 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.217 -1.642 -7.659 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.487 2.515 -7.062 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.380 0.684 -8.448 1.00 0.00 H new ATOM 342 N LEU A 20 2.853 1.291 -1.804 1.00 0.00 N ATOM 343 CA LEU A 20 3.782 2.395 -1.594 1.00 0.00 C ATOM 344 C LEU A 20 5.029 1.955 -0.828 1.00 0.00 C ATOM 345 O LEU A 20 6.149 2.258 -1.236 1.00 0.00 O ATOM 346 CB LEU A 20 3.083 3.539 -0.857 1.00 0.00 C ATOM 347 CG LEU A 20 2.423 4.601 -1.747 1.00 0.00 C ATOM 348 CD1 LEU A 20 1.603 3.967 -2.862 1.00 0.00 C ATOM 349 CD2 LEU A 20 1.541 5.499 -0.904 1.00 0.00 C ATOM 0 H LEU A 20 1.929 1.435 -1.396 1.00 0.00 H new ATOM 0 HA LEU A 20 4.107 2.743 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.320 3.114 -0.205 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.813 4.032 -0.215 1.00 0.00 H new ATOM 0 HG LEU A 20 3.214 5.191 -2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.151 4.750 -3.471 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.251 3.351 -3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.819 3.346 -2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.074 6.251 -1.540 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.768 4.901 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.146 5.992 -0.143 1.00 0.00 H new ATOM 361 N LEU A 21 4.844 1.222 0.264 1.00 0.00 N ATOM 362 CA LEU A 21 5.977 0.806 1.083 1.00 0.00 C ATOM 363 C LEU A 21 6.754 -0.330 0.421 1.00 0.00 C ATOM 364 O LEU A 21 7.957 -0.470 0.631 1.00 0.00 O ATOM 365 CB LEU A 21 5.528 0.432 2.506 1.00 0.00 C ATOM 366 CG LEU A 21 4.389 -0.586 2.611 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.914 -2.011 2.536 1.00 0.00 C ATOM 368 CD2 LEU A 21 3.606 -0.372 3.895 1.00 0.00 C ATOM 0 H LEU A 21 3.934 0.907 0.600 1.00 0.00 H new ATOM 0 HA LEU A 21 6.655 1.655 1.168 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.390 0.038 3.045 1.00 0.00 H new ATOM 0 HB3 LEU A 21 5.221 1.343 3.019 1.00 0.00 H new ATOM 0 HG LEU A 21 3.721 -0.433 1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.081 -2.710 2.613 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.426 -2.161 1.586 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.611 -2.185 3.355 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.800 -1.103 3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.270 -0.493 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.185 0.634 3.901 1.00 0.00 H new ATOM 380 N ASP A 22 6.071 -1.127 -0.393 1.00 0.00 N ATOM 381 CA ASP A 22 6.726 -2.200 -1.136 1.00 0.00 C ATOM 382 C ASP A 22 7.549 -1.624 -2.280 1.00 0.00 C ATOM 383 O ASP A 22 8.652 -2.084 -2.561 1.00 0.00 O ATOM 384 CB ASP A 22 5.692 -3.193 -1.675 1.00 0.00 C ATOM 385 CG ASP A 22 6.318 -4.288 -2.514 1.00 0.00 C ATOM 386 OD1 ASP A 22 7.119 -5.078 -1.971 1.00 0.00 O ATOM 387 OD2 ASP A 22 6.002 -4.373 -3.718 1.00 0.00 O ATOM 0 H ASP A 22 5.067 -1.052 -0.556 1.00 0.00 H new ATOM 0 HA ASP A 22 7.392 -2.731 -0.456 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.155 -3.642 -0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 22 4.957 -2.657 -2.275 1.00 0.00 H new ATOM 392 N PHE A 23 7.010 -0.596 -2.920 1.00 0.00 N ATOM 393 CA PHE A 23 7.707 0.097 -3.996 1.00 0.00 C ATOM 394 C PHE A 23 8.905 0.860 -3.439 1.00 0.00 C ATOM 395 O PHE A 23 9.963 0.928 -4.066 1.00 0.00 O ATOM 396 CB PHE A 23 6.742 1.060 -4.701 1.00 0.00 C ATOM 397 CG PHE A 23 7.356 1.844 -5.828 1.00 0.00 C ATOM 398 CD1 PHE A 23 7.495 1.282 -7.086 1.00 0.00 C ATOM 399 CD2 PHE A 23 7.782 3.149 -5.629 1.00 0.00 C ATOM 400 CE1 PHE A 23 8.048 2.006 -8.124 1.00 0.00 C ATOM 401 CE2 PHE A 23 8.336 3.875 -6.664 1.00 0.00 C ATOM 402 CZ PHE A 23 8.469 3.303 -7.913 1.00 0.00 C ATOM 0 H PHE A 23 6.085 -0.221 -2.711 1.00 0.00 H new ATOM 0 HA PHE A 23 8.068 -0.635 -4.719 1.00 0.00 H new ATOM 0 HB2 PHE A 23 5.898 0.489 -5.089 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.343 1.758 -3.965 1.00 0.00 H new ATOM 0 HD1 PHE A 23 7.168 0.267 -7.257 1.00 0.00 H new ATOM 0 HD2 PHE A 23 7.679 3.602 -4.654 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.151 1.557 -9.101 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.665 4.890 -6.497 1.00 0.00 H new ATOM 0 HZ PHE A 23 8.902 3.870 -8.724 1.00 0.00 H new ATOM 412 N CYS A 24 8.745 1.397 -2.236 1.00 0.00 N ATOM 413 CA CYS A 24 9.776 2.217 -1.610 1.00 0.00 C ATOM 414 C CYS A 24 10.983 1.378 -1.174 1.00 0.00 C ATOM 415 O CYS A 24 11.963 1.913 -0.656 1.00 0.00 O ATOM 416 CB CYS A 24 9.190 2.972 -0.411 1.00 0.00 C ATOM 417 SG CYS A 24 10.251 4.284 0.238 1.00 0.00 S ATOM 0 H CYS A 24 7.905 1.278 -1.670 1.00 0.00 H new ATOM 0 HA CYS A 24 10.127 2.935 -2.351 1.00 0.00 H new ATOM 0 HB2 CYS A 24 8.234 3.406 -0.703 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.986 2.259 0.387 1.00 0.00 H new ATOM 0 HG CYS A 24 11.492 3.900 0.193 1.00 0.00 H new ATOM 423 N THR A 25 10.923 0.066 -1.388 1.00 0.00 N ATOM 424 CA THR A 25 12.052 -0.795 -1.067 1.00 0.00 C ATOM 425 C THR A 25 13.135 -0.667 -2.132 1.00 0.00 C ATOM 426 O THR A 25 14.321 -0.865 -1.863 1.00 0.00 O ATOM 427 CB THR A 25 11.642 -2.276 -0.950 1.00 0.00 C ATOM 428 OG1 THR A 25 11.155 -2.753 -2.212 1.00 0.00 O ATOM 429 CG2 THR A 25 10.576 -2.469 0.116 1.00 0.00 C ATOM 0 H THR A 25 10.114 -0.417 -1.778 1.00 0.00 H new ATOM 0 HA THR A 25 12.432 -0.467 -0.099 1.00 0.00 H new ATOM 0 HB THR A 25 12.524 -2.847 -0.660 1.00 0.00 H new ATOM 0 HG1 THR A 25 10.232 -2.451 -2.341 1.00 0.00 H new ATOM 0 HG21 THR A 25 10.307 -3.524 0.175 1.00 0.00 H new ATOM 0 HG22 THR A 25 10.962 -2.138 1.080 1.00 0.00 H new ATOM 0 HG23 THR A 25 9.693 -1.884 -0.142 1.00 0.00 H new ATOM 437 N GLY A 26 12.711 -0.314 -3.343 1.00 0.00 N ATOM 438 CA GLY A 26 13.633 -0.204 -4.452 1.00 0.00 C ATOM 439 C GLY A 26 13.724 -1.492 -5.243 1.00 0.00 C ATOM 440 O GLY A 26 14.812 -2.019 -5.457 1.00 0.00 O ATOM 0 H GLY A 26 11.740 -0.102 -3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 26 13.314 0.604 -5.110 1.00 0.00 H new ATOM 0 HA3 GLY A 26 14.621 0.062 -4.077 1.00 0.00 H new ATOM 444 N GLU A 27 12.579 -2.002 -5.675 1.00 0.00 N ATOM 445 CA GLU A 27 12.539 -3.246 -6.434 1.00 0.00 C ATOM 446 C GLU A 27 12.985 -3.016 -7.878 1.00 0.00 C ATOM 447 O GLU A 27 13.865 -3.710 -8.391 1.00 0.00 O ATOM 448 CB GLU A 27 11.135 -3.879 -6.369 1.00 0.00 C ATOM 449 CG GLU A 27 9.991 -2.895 -6.111 1.00 0.00 C ATOM 450 CD GLU A 27 9.712 -1.967 -7.275 1.00 0.00 C ATOM 451 OE1 GLU A 27 10.322 -0.879 -7.332 1.00 0.00 O ATOM 452 OE2 GLU A 27 8.893 -2.329 -8.147 1.00 0.00 O ATOM 0 H GLU A 27 11.667 -1.575 -5.514 1.00 0.00 H new ATOM 0 HA GLU A 27 13.239 -3.948 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.943 -4.397 -7.309 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.129 -4.633 -5.582 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.086 -3.456 -5.880 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.229 -2.298 -5.231 1.00 0.00 H new ATOM 459 N ASP A 28 12.381 -2.029 -8.511 1.00 0.00 N ATOM 460 CA ASP A 28 12.750 -1.606 -9.851 1.00 0.00 C ATOM 461 C ASP A 28 12.523 -0.110 -9.941 1.00 0.00 C ATOM 462 O ASP A 28 11.991 0.410 -10.918 1.00 0.00 O ATOM 463 CB ASP A 28 11.921 -2.342 -10.911 1.00 0.00 C ATOM 464 CG ASP A 28 12.466 -2.146 -12.315 1.00 0.00 C ATOM 465 OD1 ASP A 28 13.539 -2.715 -12.621 1.00 0.00 O ATOM 466 OD2 ASP A 28 11.833 -1.428 -13.120 1.00 0.00 O ATOM 0 H ASP A 28 11.613 -1.492 -8.107 1.00 0.00 H new ATOM 0 HA ASP A 28 13.796 -1.845 -10.041 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.902 -3.407 -10.678 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.891 -1.988 -10.872 1.00 0.00 H new ATOM 471 N SER A 29 12.906 0.576 -8.879 1.00 0.00 N ATOM 472 CA SER A 29 12.656 1.996 -8.762 1.00 0.00 C ATOM 473 C SER A 29 13.833 2.813 -9.270 1.00 0.00 C ATOM 474 O SER A 29 14.978 2.361 -9.260 1.00 0.00 O ATOM 475 CB SER A 29 12.377 2.364 -7.309 1.00 0.00 C ATOM 476 OG SER A 29 11.264 1.651 -6.793 1.00 0.00 O ATOM 0 H SER A 29 13.394 0.167 -8.082 1.00 0.00 H new ATOM 0 HA SER A 29 11.785 2.227 -9.375 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.258 2.151 -6.704 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.190 3.435 -7.234 1.00 0.00 H new ATOM 0 HG SER A 29 11.276 0.733 -7.136 1.00 0.00 H new ATOM 482 N VAL A 30 13.526 4.014 -9.723 1.00 0.00 N ATOM 483 CA VAL A 30 14.532 4.984 -10.104 1.00 0.00 C ATOM 484 C VAL A 30 14.185 6.308 -9.438 1.00 0.00 C ATOM 485 O VAL A 30 13.681 7.234 -10.078 1.00 0.00 O ATOM 486 CB VAL A 30 14.615 5.171 -11.638 1.00 0.00 C ATOM 487 CG1 VAL A 30 15.784 6.072 -12.011 1.00 0.00 C ATOM 488 CG2 VAL A 30 14.737 3.829 -12.344 1.00 0.00 C ATOM 0 H VAL A 30 12.568 4.344 -9.837 1.00 0.00 H new ATOM 0 HA VAL A 30 15.508 4.624 -9.778 1.00 0.00 H new ATOM 0 HB VAL A 30 13.692 5.649 -11.966 1.00 0.00 H new ATOM 0 HG11 VAL A 30 15.822 6.189 -13.094 1.00 0.00 H new ATOM 0 HG12 VAL A 30 15.654 7.049 -11.545 1.00 0.00 H new ATOM 0 HG13 VAL A 30 16.714 5.624 -11.661 1.00 0.00 H new ATOM 0 HG21 VAL A 30 14.794 3.988 -13.421 1.00 0.00 H new ATOM 0 HG22 VAL A 30 15.639 3.320 -12.005 1.00 0.00 H new ATOM 0 HG23 VAL A 30 13.866 3.216 -12.113 1.00 0.00 H new ATOM 498 N ASP A 31 14.409 6.371 -8.134 1.00 0.00 N ATOM 499 CA ASP A 31 14.025 7.538 -7.352 1.00 0.00 C ATOM 500 C ASP A 31 15.019 8.676 -7.549 1.00 0.00 C ATOM 501 O ASP A 31 15.896 8.611 -8.413 1.00 0.00 O ATOM 502 CB ASP A 31 13.891 7.183 -5.862 1.00 0.00 C ATOM 503 CG ASP A 31 15.209 6.831 -5.200 1.00 0.00 C ATOM 504 OD1 ASP A 31 15.673 5.682 -5.358 1.00 0.00 O ATOM 505 OD2 ASP A 31 15.772 7.693 -4.490 1.00 0.00 O ATOM 0 H ASP A 31 14.854 5.629 -7.595 1.00 0.00 H new ATOM 0 HA ASP A 31 13.051 7.873 -7.708 1.00 0.00 H new ATOM 0 HB2 ASP A 31 13.443 8.026 -5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 31 13.206 6.342 -5.758 1.00 0.00 H new ATOM 510 N GLY A 32 14.873 9.717 -6.751 1.00 0.00 N ATOM 511 CA GLY A 32 15.661 10.914 -6.943 1.00 0.00 C ATOM 512 C GLY A 32 14.798 12.050 -7.436 1.00 0.00 C ATOM 513 O GLY A 32 15.287 13.124 -7.778 1.00 0.00 O ATOM 0 H GLY A 32 14.219 9.756 -5.969 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.139 11.195 -6.004 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.458 10.719 -7.660 1.00 0.00 H new ATOM 517 N LYS A 33 13.497 11.794 -7.464 1.00 0.00 N ATOM 518 CA LYS A 33 12.518 12.771 -7.909 1.00 0.00 C ATOM 519 C LYS A 33 11.600 13.131 -6.745 1.00 0.00 C ATOM 520 O LYS A 33 10.407 13.384 -6.919 1.00 0.00 O ATOM 521 CB LYS A 33 11.714 12.191 -9.077 1.00 0.00 C ATOM 522 CG LYS A 33 12.583 11.799 -10.264 1.00 0.00 C ATOM 523 CD LYS A 33 11.821 10.962 -11.281 1.00 0.00 C ATOM 524 CE LYS A 33 10.667 11.730 -11.905 1.00 0.00 C ATOM 525 NZ LYS A 33 9.963 10.925 -12.935 1.00 0.00 N ATOM 0 H LYS A 33 13.093 10.902 -7.178 1.00 0.00 H new ATOM 0 HA LYS A 33 13.021 13.676 -8.250 1.00 0.00 H new ATOM 0 HB2 LYS A 33 11.164 11.315 -8.732 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.975 12.924 -9.401 1.00 0.00 H new ATOM 0 HG2 LYS A 33 12.962 12.699 -10.748 1.00 0.00 H new ATOM 0 HG3 LYS A 33 13.448 11.239 -9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 33 12.504 10.635 -12.065 1.00 0.00 H new ATOM 0 HD3 LYS A 33 11.438 10.064 -10.796 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.962 12.022 -11.127 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.043 12.649 -12.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.183 11.482 -13.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 10.630 10.667 -13.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.582 10.061 -12.500 1.00 0.00 H new ATOM 539 N LYS A 34 12.180 13.147 -5.552 1.00 0.00 N ATOM 540 CA LYS A 34 11.429 13.369 -4.326 1.00 0.00 C ATOM 541 C LYS A 34 11.260 14.857 -4.052 1.00 0.00 C ATOM 542 O LYS A 34 10.149 15.320 -3.783 1.00 0.00 O ATOM 543 CB LYS A 34 12.155 12.707 -3.153 1.00 0.00 C ATOM 544 CG LYS A 34 12.369 11.211 -3.335 1.00 0.00 C ATOM 545 CD LYS A 34 13.154 10.606 -2.181 1.00 0.00 C ATOM 546 CE LYS A 34 12.406 10.728 -0.863 1.00 0.00 C ATOM 547 NZ LYS A 34 11.095 10.030 -0.902 1.00 0.00 N ATOM 0 H LYS A 34 13.180 13.007 -5.408 1.00 0.00 H new ATOM 0 HA LYS A 34 10.439 12.928 -4.443 1.00 0.00 H new ATOM 0 HB2 LYS A 34 13.123 13.190 -3.016 1.00 0.00 H new ATOM 0 HB3 LYS A 34 11.583 12.875 -2.241 1.00 0.00 H new ATOM 0 HG2 LYS A 34 11.403 10.713 -3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 34 12.901 11.031 -4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 34 13.354 9.555 -2.389 1.00 0.00 H new ATOM 0 HD3 LYS A 34 14.120 11.104 -2.098 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.015 10.312 -0.060 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.249 11.781 -0.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.726 9.930 0.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.424 10.583 -1.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.216 9.088 -1.325 1.00 0.00 H new ATOM 561 N ARG A 35 12.366 15.593 -4.125 1.00 0.00 N ATOM 562 CA ARG A 35 12.371 17.029 -3.861 1.00 0.00 C ATOM 563 C ARG A 35 11.821 17.314 -2.464 1.00 0.00 C ATOM 564 O ARG A 35 10.733 17.875 -2.313 1.00 0.00 O ATOM 565 CB ARG A 35 11.570 17.772 -4.942 1.00 0.00 C ATOM 566 CG ARG A 35 11.650 19.288 -4.850 1.00 0.00 C ATOM 567 CD ARG A 35 11.055 19.949 -6.083 1.00 0.00 C ATOM 568 NE ARG A 35 11.804 19.611 -7.297 1.00 0.00 N ATOM 569 CZ ARG A 35 11.265 19.530 -8.514 1.00 0.00 C ATOM 570 NH1 ARG A 35 9.967 19.745 -8.686 1.00 0.00 N ATOM 571 NH2 ARG A 35 12.028 19.229 -9.557 1.00 0.00 N ATOM 0 H ARG A 35 13.281 15.212 -4.368 1.00 0.00 H new ATOM 0 HA ARG A 35 13.398 17.393 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 35 11.929 17.460 -5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 35 10.525 17.470 -4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 35 11.120 19.629 -3.961 1.00 0.00 H new ATOM 0 HG3 ARG A 35 12.690 19.593 -4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 35 10.017 19.637 -6.198 1.00 0.00 H new ATOM 0 HD3 ARG A 35 11.050 21.031 -5.949 1.00 0.00 H new ATOM 0 HE ARG A 35 12.803 19.426 -7.205 1.00 0.00 H new ATOM 0 HH11 ARG A 35 9.377 19.973 -7.886 1.00 0.00 H new ATOM 0 HH12 ARG A 35 9.559 19.682 -9.619 1.00 0.00 H new ATOM 0 HH21 ARG A 35 13.025 19.060 -9.427 1.00 0.00 H new ATOM 0 HH22 ARG A 35 11.617 19.167 -10.488 1.00 0.00 H new ATOM 585 N GLN A 36 12.584 16.892 -1.453 1.00 0.00 N ATOM 586 CA GLN A 36 12.214 17.062 -0.047 1.00 0.00 C ATOM 587 C GLN A 36 10.907 16.335 0.268 1.00 0.00 C ATOM 588 O GLN A 36 10.940 15.095 0.414 1.00 0.00 O ATOM 589 CB GLN A 36 12.106 18.546 0.313 1.00 0.00 C ATOM 590 CG GLN A 36 13.438 19.274 0.276 1.00 0.00 C ATOM 591 CD GLN A 36 13.290 20.766 0.480 1.00 0.00 C ATOM 592 OE1 GLN A 36 13.320 21.261 1.608 1.00 0.00 O ATOM 593 NE2 GLN A 36 13.133 21.496 -0.612 1.00 0.00 N ATOM 594 OXT GLN A 36 9.857 17.001 0.378 1.00 0.00 O ATOM 0 H GLN A 36 13.479 16.421 -1.588 1.00 0.00 H new ATOM 0 HA GLN A 36 13.003 16.619 0.562 1.00 0.00 H new ATOM 0 HB2 GLN A 36 11.416 19.031 -0.378 1.00 0.00 H new ATOM 0 HB3 GLN A 36 11.677 18.640 1.310 1.00 0.00 H new ATOM 0 HG2 GLN A 36 14.091 18.868 1.048 1.00 0.00 H new ATOM 0 HG3 GLN A 36 13.923 19.088 -0.682 1.00 0.00 H new ATOM 0 HE21 GLN A 36 13.114 21.047 -1.527 1.00 0.00 H new ATOM 0 HE22 GLN A 36 13.031 22.508 -0.539 1.00 0.00 H new TER 603 GLN A 36