USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 341 hydrogens (2 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 HIS : no HD1:sc= 0.0824 K(o=0.082,f=-0.79) USER MOD Single : A 1 HIS N :NH3+ -179:sc= 0.0839 (180deg=0.0837) USER MOD Single : A 2 SER OG : rot 180:sc= 0.096 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0.233 K(o=0.23,f=-0.47) USER MOD Single : A 17 MET CE :methyl -172:sc= 0 (180deg=-0.0475) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000129) USER MOD Single : A 37 ASN : amide:sc= -0.0333 X(o=-0.033,f=-0.035) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 19.911 -12.601 -15.656 1.00 0.00 N ATOM 2 CA HIS A 1 19.759 -11.272 -16.300 1.00 0.00 C ATOM 3 C HIS A 1 18.904 -10.348 -15.435 1.00 0.00 C ATOM 4 O HIS A 1 17.870 -10.769 -14.910 1.00 0.00 O ATOM 5 CB HIS A 1 19.158 -11.391 -17.712 1.00 0.00 C ATOM 6 CG HIS A 1 19.996 -12.196 -18.681 1.00 0.00 C ATOM 7 ND1 HIS A 1 21.289 -12.677 -18.447 1.00 0.00 N ATOM 8 CD2 HIS A 1 19.607 -12.581 -19.932 1.00 0.00 C ATOM 9 CE1 HIS A 1 21.650 -13.336 -19.563 1.00 0.00 C ATOM 10 NE2 HIS A 1 20.658 -13.294 -20.469 1.00 0.00 N ATOM 0 H1 HIS A 1 20.509 -13.209 -16.251 1.00 0.00 H new ATOM 0 H2 HIS A 1 20.355 -12.486 -14.723 1.00 0.00 H new ATOM 0 H3 HIS A 1 18.975 -13.041 -15.542 1.00 0.00 H new ATOM 0 HA HIS A 1 20.755 -10.840 -16.397 1.00 0.00 H new ATOM 0 HB2 HIS A 1 18.171 -11.848 -17.637 1.00 0.00 H new ATOM 0 HB3 HIS A 1 19.015 -10.390 -18.119 1.00 0.00 H new ATOM 0 HD2 HIS A 1 18.661 -12.369 -20.408 1.00 0.00 H new ATOM 0 HE1 HIS A 1 22.600 -13.828 -19.710 1.00 0.00 H new ATOM 0 HE2 HIS A 1 20.679 -13.718 -21.397 1.00 0.00 H new ATOM 20 N SER A 2 19.318 -9.085 -15.282 1.00 0.00 N ATOM 21 CA SER A 2 18.575 -8.042 -14.555 1.00 0.00 C ATOM 22 C SER A 2 18.920 -6.647 -15.091 1.00 0.00 C ATOM 23 O SER A 2 20.019 -6.133 -14.871 1.00 0.00 O ATOM 24 CB SER A 2 18.882 -8.117 -13.053 1.00 0.00 C ATOM 25 OG SER A 2 18.152 -7.133 -12.337 1.00 0.00 O ATOM 0 H SER A 2 20.200 -8.749 -15.669 1.00 0.00 H new ATOM 0 HA SER A 2 17.510 -8.217 -14.710 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.631 -9.108 -12.675 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.950 -7.975 -12.889 1.00 0.00 H new ATOM 0 HG SER A 2 18.362 -7.200 -11.382 1.00 0.00 H new ATOM 31 N ASP A 3 17.983 -6.028 -15.815 1.00 0.00 N ATOM 32 CA ASP A 3 18.068 -4.613 -16.217 1.00 0.00 C ATOM 33 C ASP A 3 17.836 -3.665 -15.021 1.00 0.00 C ATOM 34 O ASP A 3 18.455 -2.603 -14.916 1.00 0.00 O ATOM 35 CB ASP A 3 17.015 -4.354 -17.301 1.00 0.00 C ATOM 36 CG ASP A 3 17.147 -2.948 -17.908 1.00 0.00 C ATOM 37 OD1 ASP A 3 18.121 -2.702 -18.660 1.00 0.00 O ATOM 38 OD2 ASP A 3 16.265 -2.093 -17.656 1.00 0.00 O ATOM 0 H ASP A 3 17.137 -6.494 -16.143 1.00 0.00 H new ATOM 0 HA ASP A 3 19.070 -4.415 -16.598 1.00 0.00 H new ATOM 0 HB2 ASP A 3 17.115 -5.100 -18.089 1.00 0.00 H new ATOM 0 HB3 ASP A 3 16.019 -4.473 -16.875 1.00 0.00 H new ATOM 43 N GLY A 4 16.956 -4.080 -14.105 1.00 0.00 N ATOM 44 CA GLY A 4 16.570 -3.387 -12.885 1.00 0.00 C ATOM 45 C GLY A 4 15.367 -4.077 -12.255 1.00 0.00 C ATOM 46 O GLY A 4 14.330 -3.448 -12.049 1.00 0.00 O ATOM 0 H GLY A 4 16.465 -4.968 -14.208 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.404 -3.377 -12.183 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.329 -2.348 -13.108 1.00 0.00 H new ATOM 50 N ILE A 5 15.473 -5.381 -11.975 1.00 0.00 N ATOM 51 CA ILE A 5 14.487 -6.141 -11.207 1.00 0.00 C ATOM 52 C ILE A 5 14.209 -5.471 -9.856 1.00 0.00 C ATOM 53 O ILE A 5 13.064 -5.329 -9.424 1.00 0.00 O ATOM 54 CB ILE A 5 14.965 -7.595 -11.096 1.00 0.00 C ATOM 55 CG1 ILE A 5 14.820 -8.219 -12.504 1.00 0.00 C ATOM 56 CG2 ILE A 5 14.186 -8.345 -10.010 1.00 0.00 C ATOM 57 CD1 ILE A 5 15.089 -9.716 -12.561 1.00 0.00 C ATOM 0 H ILE A 5 16.264 -5.947 -12.283 1.00 0.00 H new ATOM 0 HA ILE A 5 13.525 -6.152 -11.719 1.00 0.00 H new ATOM 0 HB ILE A 5 16.007 -7.657 -10.783 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.811 -8.030 -12.869 1.00 0.00 H new ATOM 0 HG13 ILE A 5 15.505 -7.713 -13.184 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.543 -9.373 -9.951 1.00 0.00 H new ATOM 0 HG22 ILE A 5 14.336 -7.853 -9.049 1.00 0.00 H new ATOM 0 HG23 ILE A 5 13.124 -8.343 -10.257 1.00 0.00 H new ATOM 0 HD11 ILE A 5 14.965 -10.069 -13.585 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.108 -9.915 -12.229 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.387 -10.237 -11.910 1.00 0.00 H new ATOM 69 N PHE A 6 15.274 -4.968 -9.239 1.00 0.00 N ATOM 70 CA PHE A 6 15.277 -4.165 -8.025 1.00 0.00 C ATOM 71 C PHE A 6 14.573 -2.806 -8.192 1.00 0.00 C ATOM 72 O PHE A 6 14.133 -2.213 -7.206 1.00 0.00 O ATOM 73 CB PHE A 6 16.748 -3.969 -7.650 1.00 0.00 C ATOM 74 CG PHE A 6 17.488 -5.253 -7.315 1.00 0.00 C ATOM 75 CD1 PHE A 6 17.206 -5.934 -6.115 1.00 0.00 C ATOM 76 CD2 PHE A 6 18.446 -5.778 -8.206 1.00 0.00 C ATOM 77 CE1 PHE A 6 17.875 -7.132 -5.807 1.00 0.00 C ATOM 78 CE2 PHE A 6 19.115 -6.977 -7.897 1.00 0.00 C ATOM 79 CZ PHE A 6 18.829 -7.654 -6.700 1.00 0.00 C ATOM 0 H PHE A 6 16.216 -5.121 -9.598 1.00 0.00 H new ATOM 0 HA PHE A 6 14.716 -4.679 -7.245 1.00 0.00 H new ATOM 0 HB2 PHE A 6 17.258 -3.475 -8.477 1.00 0.00 H new ATOM 0 HB3 PHE A 6 16.805 -3.297 -6.794 1.00 0.00 H new ATOM 0 HD1 PHE A 6 16.474 -5.535 -5.429 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.667 -5.259 -9.127 1.00 0.00 H new ATOM 0 HE1 PHE A 6 17.657 -7.651 -4.885 1.00 0.00 H new ATOM 0 HE2 PHE A 6 19.849 -7.377 -8.581 1.00 0.00 H new ATOM 0 HZ PHE A 6 19.341 -8.575 -6.465 1.00 0.00 H new ATOM 89 N THR A 7 14.426 -2.330 -9.433 1.00 0.00 N ATOM 90 CA THR A 7 13.752 -1.062 -9.783 1.00 0.00 C ATOM 91 C THR A 7 12.248 -1.255 -10.064 1.00 0.00 C ATOM 92 O THR A 7 11.536 -0.290 -10.345 1.00 0.00 O ATOM 93 CB THR A 7 14.454 -0.375 -10.979 1.00 0.00 C ATOM 94 OG1 THR A 7 15.858 -0.564 -10.924 1.00 0.00 O ATOM 95 CG2 THR A 7 14.262 1.143 -11.014 1.00 0.00 C ATOM 0 H THR A 7 14.781 -2.826 -10.250 1.00 0.00 H new ATOM 0 HA THR A 7 13.831 -0.409 -8.914 1.00 0.00 H new ATOM 0 HB THR A 7 13.997 -0.836 -11.855 1.00 0.00 H new ATOM 0 HG1 THR A 7 16.278 -0.122 -11.691 1.00 0.00 H new ATOM 0 HG21 THR A 7 14.782 1.556 -11.879 1.00 0.00 H new ATOM 0 HG22 THR A 7 13.199 1.374 -11.085 1.00 0.00 H new ATOM 0 HG23 THR A 7 14.668 1.582 -10.103 1.00 0.00 H new ATOM 103 N ASP A 8 11.733 -2.486 -9.953 1.00 0.00 N ATOM 104 CA ASP A 8 10.322 -2.827 -10.200 1.00 0.00 C ATOM 105 C ASP A 8 9.689 -3.671 -9.099 1.00 0.00 C ATOM 106 O ASP A 8 8.553 -3.413 -8.707 1.00 0.00 O ATOM 107 CB ASP A 8 10.204 -3.517 -11.558 1.00 0.00 C ATOM 108 CG ASP A 8 8.748 -3.847 -11.924 1.00 0.00 C ATOM 109 OD1 ASP A 8 7.994 -2.921 -12.307 1.00 0.00 O ATOM 110 OD2 ASP A 8 8.363 -5.039 -11.844 1.00 0.00 O ATOM 0 H ASP A 8 12.296 -3.292 -9.683 1.00 0.00 H new ATOM 0 HA ASP A 8 9.760 -1.893 -10.201 1.00 0.00 H new ATOM 0 HB2 ASP A 8 10.632 -2.874 -12.327 1.00 0.00 H new ATOM 0 HB3 ASP A 8 10.790 -4.436 -11.548 1.00 0.00 H new ATOM 115 N SER A 9 10.439 -4.600 -8.512 1.00 0.00 N ATOM 116 CA SER A 9 10.018 -5.315 -7.301 1.00 0.00 C ATOM 117 C SER A 9 9.781 -4.341 -6.130 1.00 0.00 C ATOM 118 O SER A 9 8.920 -4.561 -5.274 1.00 0.00 O ATOM 119 CB SER A 9 11.062 -6.381 -6.947 1.00 0.00 C ATOM 120 OG SER A 9 10.589 -7.236 -5.921 1.00 0.00 O ATOM 0 H SER A 9 11.356 -4.881 -8.859 1.00 0.00 H new ATOM 0 HA SER A 9 9.067 -5.810 -7.495 1.00 0.00 H new ATOM 0 HB2 SER A 9 11.301 -6.969 -7.833 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.985 -5.898 -6.626 1.00 0.00 H new ATOM 0 HG SER A 9 11.272 -7.908 -5.714 1.00 0.00 H new ATOM 126 N TYR A 10 10.487 -3.204 -6.145 1.00 0.00 N ATOM 127 CA TYR A 10 10.253 -2.062 -5.259 1.00 0.00 C ATOM 128 C TYR A 10 8.867 -1.444 -5.485 1.00 0.00 C ATOM 129 O TYR A 10 8.108 -1.259 -4.530 1.00 0.00 O ATOM 130 CB TYR A 10 11.354 -1.027 -5.526 1.00 0.00 C ATOM 131 CG TYR A 10 11.266 0.235 -4.692 1.00 0.00 C ATOM 132 CD1 TYR A 10 11.796 0.256 -3.387 1.00 0.00 C ATOM 133 CD2 TYR A 10 10.678 1.398 -5.231 1.00 0.00 C ATOM 134 CE1 TYR A 10 11.744 1.436 -2.621 1.00 0.00 C ATOM 135 CE2 TYR A 10 10.625 2.580 -4.468 1.00 0.00 C ATOM 136 CZ TYR A 10 11.158 2.602 -3.160 1.00 0.00 C ATOM 137 OH TYR A 10 11.095 3.744 -2.425 1.00 0.00 O ATOM 0 H TYR A 10 11.259 -3.051 -6.794 1.00 0.00 H new ATOM 0 HA TYR A 10 10.282 -2.395 -4.222 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.322 -1.495 -5.348 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.323 -0.750 -6.580 1.00 0.00 H new ATOM 0 HD1 TYR A 10 12.243 -0.636 -2.973 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.268 1.382 -6.230 1.00 0.00 H new ATOM 0 HE1 TYR A 10 12.152 1.449 -1.621 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.177 3.471 -4.883 1.00 0.00 H new ATOM 0 HH TYR A 10 10.661 4.448 -2.951 1.00 0.00 H new ATOM 147 N SER A 11 8.510 -1.167 -6.743 1.00 0.00 N ATOM 148 CA SER A 11 7.229 -0.584 -7.148 1.00 0.00 C ATOM 149 C SER A 11 6.036 -1.519 -6.897 1.00 0.00 C ATOM 150 O SER A 11 4.959 -1.058 -6.511 1.00 0.00 O ATOM 151 CB SER A 11 7.308 -0.231 -8.635 1.00 0.00 C ATOM 152 OG SER A 11 8.392 0.652 -8.879 1.00 0.00 O ATOM 0 H SER A 11 9.127 -1.349 -7.534 1.00 0.00 H new ATOM 0 HA SER A 11 7.058 0.304 -6.540 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.431 -1.139 -9.224 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.375 0.232 -8.955 1.00 0.00 H new ATOM 0 HG SER A 11 8.430 0.867 -9.834 1.00 0.00 H new ATOM 158 N ARG A 12 6.237 -2.838 -7.027 1.00 0.00 N ATOM 159 CA ARG A 12 5.282 -3.891 -6.626 1.00 0.00 C ATOM 160 C ARG A 12 4.931 -3.842 -5.138 1.00 0.00 C ATOM 161 O ARG A 12 3.793 -4.125 -4.763 1.00 0.00 O ATOM 162 CB ARG A 12 5.835 -5.257 -7.011 1.00 0.00 C ATOM 163 CG ARG A 12 5.819 -5.407 -8.538 1.00 0.00 C ATOM 164 CD ARG A 12 6.238 -6.823 -8.892 1.00 0.00 C ATOM 165 NE ARG A 12 6.861 -6.879 -10.225 1.00 0.00 N ATOM 166 CZ ARG A 12 7.110 -7.940 -10.963 1.00 0.00 C ATOM 167 NH1 ARG A 12 6.742 -9.145 -10.625 1.00 0.00 N ATOM 168 NH2 ARG A 12 7.761 -7.777 -12.074 1.00 0.00 N ATOM 0 H ARG A 12 7.095 -3.218 -7.427 1.00 0.00 H new ATOM 0 HA ARG A 12 4.350 -3.710 -7.162 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.852 -5.368 -6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.238 -6.045 -6.552 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.823 -5.199 -8.928 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.497 -4.687 -8.996 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.939 -7.195 -8.145 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.368 -7.479 -8.867 1.00 0.00 H new ATOM 0 HE ARG A 12 7.134 -5.982 -10.627 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.236 -9.298 -9.753 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.960 -9.934 -11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.065 -6.845 -12.355 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.968 -8.581 -12.666 1.00 0.00 H new ATOM 182 N TYR A 13 5.881 -3.427 -4.303 1.00 0.00 N ATOM 183 CA TYR A 13 5.648 -3.166 -2.883 1.00 0.00 C ATOM 184 C TYR A 13 5.050 -1.767 -2.634 1.00 0.00 C ATOM 185 O TYR A 13 4.190 -1.616 -1.766 1.00 0.00 O ATOM 186 CB TYR A 13 6.964 -3.371 -2.118 1.00 0.00 C ATOM 187 CG TYR A 13 6.810 -3.571 -0.621 1.00 0.00 C ATOM 188 CD1 TYR A 13 6.765 -2.462 0.247 1.00 0.00 C ATOM 189 CD2 TYR A 13 6.743 -4.875 -0.094 1.00 0.00 C ATOM 190 CE1 TYR A 13 6.666 -2.657 1.638 1.00 0.00 C ATOM 191 CE2 TYR A 13 6.629 -5.074 1.296 1.00 0.00 C ATOM 192 CZ TYR A 13 6.594 -3.962 2.167 1.00 0.00 C ATOM 193 OH TYR A 13 6.497 -4.145 3.512 1.00 0.00 O ATOM 0 H TYR A 13 6.844 -3.261 -4.595 1.00 0.00 H new ATOM 0 HA TYR A 13 4.904 -3.872 -2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.478 -4.237 -2.534 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.606 -2.507 -2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 13 6.807 -1.461 -0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.779 -5.726 -0.758 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.645 -1.805 2.301 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.568 -6.076 1.695 1.00 0.00 H new ATOM 0 HH TYR A 13 6.456 -5.104 3.710 1.00 0.00 H new ATOM 203 N ARG A 14 5.414 -0.741 -3.424 1.00 0.00 N ATOM 204 CA ARG A 14 4.819 0.608 -3.300 1.00 0.00 C ATOM 205 C ARG A 14 3.302 0.598 -3.501 1.00 0.00 C ATOM 206 O ARG A 14 2.575 1.227 -2.730 1.00 0.00 O ATOM 207 CB ARG A 14 5.427 1.624 -4.292 1.00 0.00 C ATOM 208 CG ARG A 14 6.937 1.911 -4.241 1.00 0.00 C ATOM 209 CD ARG A 14 7.544 2.029 -2.848 1.00 0.00 C ATOM 210 NE ARG A 14 8.128 0.753 -2.394 1.00 0.00 N ATOM 211 CZ ARG A 14 8.747 0.534 -1.251 1.00 0.00 C ATOM 212 NH1 ARG A 14 8.806 1.432 -0.309 1.00 0.00 N ATOM 213 NH2 ARG A 14 9.329 -0.608 -1.029 1.00 0.00 N ATOM 0 H ARG A 14 6.119 -0.818 -4.158 1.00 0.00 H new ATOM 0 HA ARG A 14 5.051 0.918 -2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.192 1.280 -5.299 1.00 0.00 H new ATOM 0 HB3 ARG A 14 4.908 2.572 -4.150 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.457 1.117 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 14 7.130 2.838 -4.780 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.314 2.800 -2.852 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.776 2.348 -2.143 1.00 0.00 H new ATOM 0 HE ARG A 14 8.044 -0.041 -3.029 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.364 2.341 -0.443 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.294 1.226 0.562 1.00 0.00 H new ATOM 0 HH21 ARG A 14 9.308 -1.338 -1.741 1.00 0.00 H new ATOM 0 HH22 ARG A 14 9.807 -0.773 -0.143 1.00 0.00 H new ATOM 227 N LYS A 15 2.813 -0.133 -4.512 1.00 0.00 N ATOM 228 CA LYS A 15 1.389 -0.146 -4.887 1.00 0.00 C ATOM 229 C LYS A 15 0.508 -0.900 -3.895 1.00 0.00 C ATOM 230 O LYS A 15 -0.662 -0.550 -3.739 1.00 0.00 O ATOM 231 CB LYS A 15 1.211 -0.647 -6.334 1.00 0.00 C ATOM 232 CG LYS A 15 1.575 -2.128 -6.540 1.00 0.00 C ATOM 233 CD LYS A 15 1.528 -2.565 -8.012 1.00 0.00 C ATOM 234 CE LYS A 15 0.112 -2.478 -8.599 1.00 0.00 C ATOM 235 NZ LYS A 15 0.071 -2.973 -10.000 1.00 0.00 N ATOM 0 H LYS A 15 3.394 -0.734 -5.096 1.00 0.00 H new ATOM 0 HA LYS A 15 1.040 0.886 -4.844 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.174 -0.495 -6.634 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.827 -0.038 -6.995 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.576 -2.307 -6.146 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.889 -2.748 -5.962 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.201 -1.938 -8.597 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.892 -3.589 -8.097 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.574 -3.062 -7.985 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.233 -1.445 -8.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.900 -2.900 -10.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 0.707 -2.399 -10.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.377 -3.967 -10.026 1.00 0.00 H new ATOM 249 N GLN A 16 1.061 -1.882 -3.179 1.00 0.00 N ATOM 250 CA GLN A 16 0.337 -2.599 -2.129 1.00 0.00 C ATOM 251 C GLN A 16 0.340 -1.812 -0.810 1.00 0.00 C ATOM 252 O GLN A 16 -0.671 -1.787 -0.110 1.00 0.00 O ATOM 253 CB GLN A 16 0.879 -4.034 -2.019 1.00 0.00 C ATOM 254 CG GLN A 16 2.120 -4.230 -1.144 1.00 0.00 C ATOM 255 CD GLN A 16 2.555 -5.692 -1.020 1.00 0.00 C ATOM 256 OE1 GLN A 16 1.893 -6.631 -1.449 1.00 0.00 O ATOM 257 NE2 GLN A 16 3.695 -5.951 -0.417 1.00 0.00 N ATOM 0 H GLN A 16 2.021 -2.201 -3.311 1.00 0.00 H new ATOM 0 HA GLN A 16 -0.717 -2.685 -2.393 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.084 -4.670 -1.631 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.110 -4.389 -3.023 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.943 -3.648 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.919 -3.833 -0.149 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.264 -5.187 -0.052 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.010 -6.916 -0.315 1.00 0.00 H new ATOM 266 N MET A 17 1.423 -1.088 -0.503 1.00 0.00 N ATOM 267 CA MET A 17 1.505 -0.203 0.664 1.00 0.00 C ATOM 268 C MET A 17 0.529 0.968 0.580 1.00 0.00 C ATOM 269 O MET A 17 -0.147 1.285 1.558 1.00 0.00 O ATOM 270 CB MET A 17 2.934 0.328 0.796 1.00 0.00 C ATOM 271 CG MET A 17 3.883 -0.736 1.345 1.00 0.00 C ATOM 272 SD MET A 17 3.602 -1.246 3.068 1.00 0.00 S ATOM 273 CE MET A 17 4.114 0.252 3.957 1.00 0.00 C ATOM 0 H MET A 17 2.275 -1.101 -1.064 1.00 0.00 H new ATOM 0 HA MET A 17 1.231 -0.789 1.541 1.00 0.00 H new ATOM 0 HB2 MET A 17 3.289 0.664 -0.178 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.940 1.196 1.455 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.813 -1.619 0.710 1.00 0.00 H new ATOM 0 HG3 MET A 17 4.903 -0.363 1.260 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.135 0.050 5.028 1.00 0.00 H new ATOM 0 HE2 MET A 17 5.108 0.551 3.624 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.406 1.056 3.753 1.00 0.00 H new ATOM 283 N ALA A 18 0.407 1.566 -0.606 1.00 0.00 N ATOM 284 CA ALA A 18 -0.585 2.605 -0.899 1.00 0.00 C ATOM 285 C ALA A 18 -2.022 2.150 -0.568 1.00 0.00 C ATOM 286 O ALA A 18 -2.813 2.921 -0.024 1.00 0.00 O ATOM 287 CB ALA A 18 -0.441 3.016 -2.369 1.00 0.00 C ATOM 0 H ALA A 18 1.003 1.340 -1.403 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.397 3.468 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.173 3.789 -2.604 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.563 3.402 -2.542 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.611 2.149 -3.008 1.00 0.00 H new ATOM 293 N VAL A 19 -2.332 0.877 -0.834 1.00 0.00 N ATOM 294 CA VAL A 19 -3.601 0.229 -0.468 1.00 0.00 C ATOM 295 C VAL A 19 -3.703 -0.011 1.043 1.00 0.00 C ATOM 296 O VAL A 19 -4.729 0.332 1.630 1.00 0.00 O ATOM 297 CB VAL A 19 -3.786 -1.067 -1.286 1.00 0.00 C ATOM 298 CG1 VAL A 19 -4.966 -1.929 -0.830 1.00 0.00 C ATOM 299 CG2 VAL A 19 -4.005 -0.715 -2.763 1.00 0.00 C ATOM 0 H VAL A 19 -1.692 0.250 -1.322 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.421 0.902 -0.719 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.876 -1.647 -1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -5.028 -2.820 -1.454 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.821 -2.223 0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.890 -1.358 -0.920 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -4.135 -1.631 -3.340 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.896 -0.094 -2.861 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -3.140 -0.169 -3.139 1.00 0.00 H new ATOM 309 N LYS A 20 -2.656 -0.520 1.718 1.00 0.00 N ATOM 310 CA LYS A 20 -2.689 -0.806 3.177 1.00 0.00 C ATOM 311 C LYS A 20 -3.005 0.437 3.998 1.00 0.00 C ATOM 312 O LYS A 20 -3.706 0.374 5.006 1.00 0.00 O ATOM 313 CB LYS A 20 -1.366 -1.396 3.705 1.00 0.00 C ATOM 314 CG LYS A 20 -0.805 -2.647 3.020 1.00 0.00 C ATOM 315 CD LYS A 20 -1.832 -3.562 2.371 1.00 0.00 C ATOM 316 CE LYS A 20 -2.565 -4.315 3.472 1.00 0.00 C ATOM 317 NZ LYS A 20 -3.544 -5.289 2.925 1.00 0.00 N ATOM 0 H LYS A 20 -1.765 -0.746 1.277 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.482 -1.544 3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.607 -0.616 3.646 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.503 -1.628 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.093 -2.332 2.257 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.247 -3.223 3.758 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.536 -2.981 1.775 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.343 -4.262 1.693 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.841 -4.840 4.096 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.083 -3.603 4.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.020 -5.780 3.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.250 -4.786 2.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.048 -5.984 2.332 1.00 0.00 H new ATOM 331 N LYS A 21 -2.501 1.570 3.518 1.00 0.00 N ATOM 332 CA LYS A 21 -2.703 2.907 4.100 1.00 0.00 C ATOM 333 C LYS A 21 -4.163 3.369 4.031 1.00 0.00 C ATOM 334 O LYS A 21 -4.633 4.032 4.955 1.00 0.00 O ATOM 335 CB LYS A 21 -1.774 3.904 3.398 1.00 0.00 C ATOM 336 CG LYS A 21 -0.311 3.667 3.802 1.00 0.00 C ATOM 337 CD LYS A 21 0.629 4.376 2.827 1.00 0.00 C ATOM 338 CE LYS A 21 2.088 4.174 3.248 1.00 0.00 C ATOM 339 NZ LYS A 21 3.022 4.895 2.344 1.00 0.00 N ATOM 0 H LYS A 21 -1.918 1.590 2.682 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.456 2.856 5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.878 3.805 2.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.066 4.922 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.142 4.035 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.098 2.598 3.812 1.00 0.00 H new ATOM 0 HD2 LYS A 21 0.478 3.988 1.820 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.397 5.441 2.797 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.225 4.527 4.270 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.325 3.110 3.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 4.001 4.737 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.908 4.540 1.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.811 5.913 2.368 1.00 0.00 H new ATOM 353 N TYR A 22 -4.899 2.977 2.990 1.00 0.00 N ATOM 354 CA TYR A 22 -6.340 3.223 2.890 1.00 0.00 C ATOM 355 C TYR A 22 -7.154 2.319 3.829 1.00 0.00 C ATOM 356 O TYR A 22 -8.065 2.816 4.486 1.00 0.00 O ATOM 357 CB TYR A 22 -6.808 3.047 1.442 1.00 0.00 C ATOM 358 CG TYR A 22 -6.212 3.987 0.402 1.00 0.00 C ATOM 359 CD1 TYR A 22 -5.980 5.349 0.691 1.00 0.00 C ATOM 360 CD2 TYR A 22 -5.929 3.494 -0.889 1.00 0.00 C ATOM 361 CE1 TYR A 22 -5.439 6.203 -0.291 1.00 0.00 C ATOM 362 CE2 TYR A 22 -5.388 4.343 -1.874 1.00 0.00 C ATOM 363 CZ TYR A 22 -5.136 5.699 -1.575 1.00 0.00 C ATOM 364 OH TYR A 22 -4.616 6.517 -2.530 1.00 0.00 O ATOM 0 H TYR A 22 -4.512 2.478 2.189 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.515 4.252 3.204 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.590 2.023 1.138 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.892 3.162 1.420 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.218 5.739 1.670 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.128 2.459 -1.124 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.256 7.242 -0.062 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -5.166 3.956 -2.858 1.00 0.00 H new ATOM 0 HH TYR A 22 -4.467 6.006 -3.353 1.00 0.00 H new ATOM 374 N LEU A 23 -6.814 1.028 3.970 1.00 0.00 N ATOM 375 CA LEU A 23 -7.407 0.166 5.004 1.00 0.00 C ATOM 376 C LEU A 23 -7.162 0.713 6.419 1.00 0.00 C ATOM 377 O LEU A 23 -8.087 0.819 7.226 1.00 0.00 O ATOM 378 CB LEU A 23 -6.901 -1.290 4.880 1.00 0.00 C ATOM 379 CG LEU A 23 -7.474 -2.148 3.733 1.00 0.00 C ATOM 380 CD1 LEU A 23 -8.980 -1.974 3.549 1.00 0.00 C ATOM 381 CD2 LEU A 23 -6.821 -1.849 2.389 1.00 0.00 C ATOM 0 H LEU A 23 -6.129 0.557 3.379 1.00 0.00 H new ATOM 0 HA LEU A 23 -8.484 0.166 4.837 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -5.817 -1.261 4.769 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.112 -1.801 5.820 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.254 -3.171 4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -9.321 -2.604 2.727 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -9.494 -2.263 4.466 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -9.201 -0.931 3.322 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.264 -2.482 1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -6.980 -0.802 2.132 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -5.751 -2.049 2.452 1.00 0.00 H new ATOM 393 N ALA A 24 -5.929 1.133 6.695 1.00 0.00 N ATOM 394 CA ALA A 24 -5.539 1.752 7.962 1.00 0.00 C ATOM 395 C ALA A 24 -6.314 3.048 8.266 1.00 0.00 C ATOM 396 O ALA A 24 -6.623 3.322 9.426 1.00 0.00 O ATOM 397 CB ALA A 24 -4.027 1.999 7.945 1.00 0.00 C ATOM 0 H ALA A 24 -5.158 1.051 6.032 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.796 1.065 8.768 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.723 2.461 8.885 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.505 1.050 7.821 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.776 2.662 7.117 1.00 0.00 H new ATOM 403 N ALA A 25 -6.678 3.823 7.240 1.00 0.00 N ATOM 404 CA ALA A 25 -7.502 5.021 7.387 1.00 0.00 C ATOM 405 C ALA A 25 -8.926 4.733 7.902 1.00 0.00 C ATOM 406 O ALA A 25 -9.462 5.523 8.684 1.00 0.00 O ATOM 407 CB ALA A 25 -7.533 5.770 6.048 1.00 0.00 C ATOM 0 H ALA A 25 -6.405 3.632 6.276 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.045 5.644 8.155 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -8.146 6.666 6.147 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.519 6.053 5.766 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.957 5.124 5.279 1.00 0.00 H new ATOM 413 N VAL A 26 -9.532 3.600 7.519 1.00 0.00 N ATOM 414 CA VAL A 26 -10.881 3.211 7.998 1.00 0.00 C ATOM 415 C VAL A 26 -10.817 2.622 9.400 1.00 0.00 C ATOM 416 O VAL A 26 -11.682 2.903 10.233 1.00 0.00 O ATOM 417 CB VAL A 26 -11.669 2.284 7.039 1.00 0.00 C ATOM 418 CG1 VAL A 26 -11.160 2.365 5.601 1.00 0.00 C ATOM 419 CG2 VAL A 26 -11.711 0.787 7.385 1.00 0.00 C ATOM 0 H VAL A 26 -9.113 2.929 6.876 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.450 4.140 8.025 1.00 0.00 H new ATOM 0 HB VAL A 26 -12.676 2.683 7.159 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -11.745 1.697 4.970 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -11.259 3.388 5.237 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -10.112 2.069 5.569 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -12.294 0.256 6.633 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.696 0.390 7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -12.172 0.652 8.363 1.00 0.00 H new ATOM 429 N LEU A 27 -9.762 1.853 9.678 1.00 0.00 N ATOM 430 CA LEU A 27 -9.434 1.361 11.020 1.00 0.00 C ATOM 431 C LEU A 27 -9.191 2.523 11.997 1.00 0.00 C ATOM 432 O LEU A 27 -9.611 2.459 13.152 1.00 0.00 O ATOM 433 CB LEU A 27 -8.196 0.456 10.902 1.00 0.00 C ATOM 434 CG LEU A 27 -8.478 -1.042 10.668 1.00 0.00 C ATOM 435 CD1 LEU A 27 -9.556 -1.363 9.630 1.00 0.00 C ATOM 436 CD2 LEU A 27 -7.183 -1.691 10.186 1.00 0.00 C ATOM 0 H LEU A 27 -9.099 1.549 8.965 1.00 0.00 H new ATOM 0 HA LEU A 27 -10.271 0.792 11.424 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.579 0.822 10.082 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -7.607 0.557 11.814 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.848 -1.422 11.620 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.671 -2.444 9.547 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.503 -0.920 9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -9.263 -0.954 8.663 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -7.352 -2.754 10.012 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -6.862 -1.217 9.258 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.409 -1.566 10.944 1.00 0.00 H new ATOM 448 N GLY A 28 -8.602 3.620 11.519 1.00 0.00 N ATOM 449 CA GLY A 28 -8.436 4.876 12.253 1.00 0.00 C ATOM 450 C GLY A 28 -9.741 5.497 12.762 1.00 0.00 C ATOM 451 O GLY A 28 -9.738 6.099 13.838 1.00 0.00 O ATOM 0 H GLY A 28 -8.214 3.660 10.577 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.777 4.700 13.103 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.935 5.596 11.606 1.00 0.00 H new ATOM 455 N LYS A 29 -10.871 5.316 12.057 1.00 0.00 N ATOM 456 CA LYS A 29 -12.188 5.789 12.529 1.00 0.00 C ATOM 457 C LYS A 29 -12.656 5.025 13.775 1.00 0.00 C ATOM 458 O LYS A 29 -13.298 5.606 14.653 1.00 0.00 O ATOM 459 CB LYS A 29 -13.242 5.686 11.407 1.00 0.00 C ATOM 460 CG LYS A 29 -12.845 6.343 10.072 1.00 0.00 C ATOM 461 CD LYS A 29 -12.436 7.824 10.160 1.00 0.00 C ATOM 462 CE LYS A 29 -13.523 8.747 10.732 1.00 0.00 C ATOM 463 NZ LYS A 29 -14.695 8.867 9.825 1.00 0.00 N ATOM 0 H LYS A 29 -10.900 4.843 11.154 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.074 6.837 12.807 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.455 4.632 11.226 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -14.168 6.143 11.757 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.017 5.780 9.642 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.683 6.256 9.380 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.543 7.906 10.780 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.166 8.174 9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -13.851 8.363 11.698 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -13.101 9.736 10.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.402 9.499 10.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.388 9.258 8.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.116 7.928 9.676 1.00 0.00 H new ATOM 477 N ARG A 30 -12.302 3.737 13.869 1.00 0.00 N ATOM 478 CA ARG A 30 -12.624 2.841 14.996 1.00 0.00 C ATOM 479 C ARG A 30 -11.616 2.962 16.135 1.00 0.00 C ATOM 480 O ARG A 30 -11.994 2.836 17.296 1.00 0.00 O ATOM 481 CB ARG A 30 -12.690 1.372 14.534 1.00 0.00 C ATOM 482 CG ARG A 30 -13.918 1.026 13.680 1.00 0.00 C ATOM 483 CD ARG A 30 -13.875 1.613 12.268 1.00 0.00 C ATOM 484 NE ARG A 30 -14.992 1.134 11.434 1.00 0.00 N ATOM 485 CZ ARG A 30 -15.232 1.488 10.185 1.00 0.00 C ATOM 486 NH1 ARG A 30 -14.431 2.274 9.521 1.00 0.00 N ATOM 487 NH2 ARG A 30 -16.295 1.055 9.571 1.00 0.00 N ATOM 0 H ARG A 30 -11.764 3.270 13.139 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.601 3.152 15.366 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.790 1.144 13.963 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.682 0.728 15.413 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.006 -0.058 13.610 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.814 1.386 14.186 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -13.908 2.701 12.327 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.930 1.348 11.794 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.638 0.469 11.860 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.587 2.636 9.966 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.648 2.527 8.557 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -16.948 0.439 10.055 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.475 1.332 8.606 1.00 0.00 H new ATOM 501 N TYR A 31 -10.354 3.252 15.830 1.00 0.00 N ATOM 502 CA TYR A 31 -9.272 3.395 16.810 1.00 0.00 C ATOM 503 C TYR A 31 -9.566 4.458 17.880 1.00 0.00 C ATOM 504 O TYR A 31 -9.165 4.305 19.033 1.00 0.00 O ATOM 505 CB TYR A 31 -7.958 3.694 16.075 1.00 0.00 C ATOM 506 CG TYR A 31 -6.747 3.747 16.989 1.00 0.00 C ATOM 507 CD1 TYR A 31 -6.193 2.550 17.485 1.00 0.00 C ATOM 508 CD2 TYR A 31 -6.195 4.987 17.368 1.00 0.00 C ATOM 509 CE1 TYR A 31 -5.091 2.592 18.363 1.00 0.00 C ATOM 510 CE2 TYR A 31 -5.092 5.034 18.245 1.00 0.00 C ATOM 511 CZ TYR A 31 -4.540 3.834 18.746 1.00 0.00 C ATOM 512 OH TYR A 31 -3.478 3.868 19.597 1.00 0.00 O ATOM 0 H TYR A 31 -10.044 3.399 14.870 1.00 0.00 H new ATOM 0 HA TYR A 31 -9.185 2.452 17.349 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -7.795 2.930 15.315 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -8.052 4.647 15.555 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -6.613 1.599 17.192 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -6.618 5.904 16.986 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.668 1.674 18.743 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -4.670 5.985 18.533 1.00 0.00 H new ATOM 0 HH TYR A 31 -3.219 4.799 19.759 1.00 0.00 H new ATOM 522 N LYS A 32 -10.339 5.496 17.530 1.00 0.00 N ATOM 523 CA LYS A 32 -10.788 6.546 18.466 1.00 0.00 C ATOM 524 C LYS A 32 -11.648 5.946 19.574 1.00 0.00 C ATOM 525 O LYS A 32 -11.399 6.113 20.769 1.00 0.00 O ATOM 526 CB LYS A 32 -11.603 7.608 17.707 1.00 0.00 C ATOM 527 CG LYS A 32 -10.841 8.295 16.564 1.00 0.00 C ATOM 528 CD LYS A 32 -11.820 9.011 15.628 1.00 0.00 C ATOM 529 CE LYS A 32 -12.452 10.242 16.292 1.00 0.00 C ATOM 530 NZ LYS A 32 -13.383 10.945 15.372 1.00 0.00 N ATOM 0 H LYS A 32 -10.676 5.635 16.577 1.00 0.00 H new ATOM 0 HA LYS A 32 -9.908 7.008 18.913 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -12.499 7.139 17.300 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -11.935 8.368 18.414 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -10.128 9.011 16.972 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.267 7.556 16.005 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.298 9.316 14.721 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -12.605 8.318 15.326 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.989 9.936 17.190 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.667 10.928 16.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -13.791 11.771 15.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.865 11.259 14.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -14.146 10.298 15.089 1.00 0.00 H new ATOM 544 N GLN A 33 -12.638 5.184 19.133 1.00 0.00 N ATOM 545 CA GLN A 33 -13.589 4.464 19.985 1.00 0.00 C ATOM 546 C GLN A 33 -12.921 3.365 20.815 1.00 0.00 C ATOM 547 O GLN A 33 -13.132 3.288 22.026 1.00 0.00 O ATOM 548 CB GLN A 33 -14.695 3.867 19.121 1.00 0.00 C ATOM 549 CG GLN A 33 -15.532 4.983 18.486 1.00 0.00 C ATOM 550 CD GLN A 33 -16.901 4.478 18.074 1.00 0.00 C ATOM 551 OE1 GLN A 33 -17.115 3.950 16.989 1.00 0.00 O ATOM 552 NE2 GLN A 33 -17.876 4.609 18.942 1.00 0.00 N ATOM 0 H GLN A 33 -12.812 5.041 18.138 1.00 0.00 H new ATOM 0 HA GLN A 33 -14.008 5.183 20.689 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -14.260 3.241 18.342 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -15.333 3.224 19.727 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -15.643 5.805 19.193 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -15.011 5.380 17.615 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -17.699 5.048 19.845 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -18.811 4.272 18.713 1.00 0.00 H new ATOM 561 N ARG A 34 -12.061 2.552 20.189 1.00 0.00 N ATOM 562 CA ARG A 34 -11.275 1.485 20.838 1.00 0.00 C ATOM 563 C ARG A 34 -10.284 1.994 21.893 1.00 0.00 C ATOM 564 O ARG A 34 -9.847 1.216 22.741 1.00 0.00 O ATOM 565 CB ARG A 34 -10.550 0.656 19.762 1.00 0.00 C ATOM 566 CG ARG A 34 -11.495 -0.085 18.800 1.00 0.00 C ATOM 567 CD ARG A 34 -12.189 -1.289 19.451 1.00 0.00 C ATOM 568 NE ARG A 34 -13.133 -1.937 18.517 1.00 0.00 N ATOM 569 CZ ARG A 34 -12.853 -2.818 17.571 1.00 0.00 C ATOM 570 NH1 ARG A 34 -11.642 -3.249 17.349 1.00 0.00 N ATOM 571 NH2 ARG A 34 -13.802 -3.290 16.814 1.00 0.00 N ATOM 0 H ARG A 34 -11.885 2.617 19.186 1.00 0.00 H new ATOM 0 HA ARG A 34 -11.982 0.860 21.384 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -9.904 1.316 19.183 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -9.904 -0.072 20.253 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -12.251 0.610 18.435 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -10.929 -0.424 17.933 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.440 -2.012 19.774 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -12.723 -0.964 20.344 1.00 0.00 H new ATOM 0 HE ARG A 34 -14.114 -1.675 18.613 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.867 -2.906 17.916 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.470 -3.929 16.609 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -14.764 -2.980 16.950 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.583 -3.969 16.085 1.00 0.00 H new ATOM 585 N VAL A 35 -9.979 3.291 21.879 1.00 0.00 N ATOM 586 CA VAL A 35 -9.164 3.971 22.907 1.00 0.00 C ATOM 587 C VAL A 35 -10.046 4.500 24.043 1.00 0.00 C ATOM 588 O VAL A 35 -9.736 4.260 25.211 1.00 0.00 O ATOM 589 CB VAL A 35 -8.279 5.069 22.283 1.00 0.00 C ATOM 590 CG1 VAL A 35 -7.690 6.053 23.304 1.00 0.00 C ATOM 591 CG2 VAL A 35 -7.094 4.428 21.547 1.00 0.00 C ATOM 0 H VAL A 35 -10.294 3.919 21.140 1.00 0.00 H new ATOM 0 HA VAL A 35 -8.486 3.240 23.347 1.00 0.00 H new ATOM 0 HB VAL A 35 -8.938 5.623 21.614 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -7.081 6.793 22.786 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -8.499 6.556 23.834 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -7.071 5.509 24.018 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.473 5.209 21.108 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -6.501 3.845 22.251 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -7.466 3.775 20.758 1.00 0.00 H new ATOM 601 N LYS A 36 -11.189 5.132 23.739 1.00 0.00 N ATOM 602 CA LYS A 36 -12.190 5.539 24.754 1.00 0.00 C ATOM 603 C LYS A 36 -12.789 4.359 25.533 1.00 0.00 C ATOM 604 O LYS A 36 -13.124 4.497 26.711 1.00 0.00 O ATOM 605 CB LYS A 36 -13.288 6.408 24.106 1.00 0.00 C ATOM 606 CG LYS A 36 -13.001 7.917 24.201 1.00 0.00 C ATOM 607 CD LYS A 36 -11.722 8.368 23.476 1.00 0.00 C ATOM 608 CE LYS A 36 -11.520 9.889 23.542 1.00 0.00 C ATOM 609 NZ LYS A 36 -11.204 10.362 24.916 1.00 0.00 N ATOM 0 H LYS A 36 -11.452 5.378 22.785 1.00 0.00 H new ATOM 0 HA LYS A 36 -11.660 6.135 25.497 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.391 6.130 23.057 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.242 6.195 24.588 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -13.850 8.462 23.788 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.925 8.194 25.252 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -10.860 7.870 23.920 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.769 8.055 22.433 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.712 10.175 22.868 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -12.422 10.388 23.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -11.060 11.392 24.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.993 10.130 25.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -10.338 9.895 25.253 1.00 0.00 H new ATOM 623 N ASN A 37 -12.837 3.185 24.909 1.00 0.00 N ATOM 624 CA ASN A 37 -13.222 1.899 25.507 1.00 0.00 C ATOM 625 C ASN A 37 -12.202 1.340 26.532 1.00 0.00 C ATOM 626 O ASN A 37 -12.497 0.370 27.234 1.00 0.00 O ATOM 627 CB ASN A 37 -13.468 0.911 24.349 1.00 0.00 C ATOM 628 CG ASN A 37 -14.111 -0.395 24.792 1.00 0.00 C ATOM 629 OD1 ASN A 37 -15.117 -0.420 25.492 1.00 0.00 O ATOM 630 ND2 ASN A 37 -13.576 -1.523 24.379 1.00 0.00 N ATOM 0 H ASN A 37 -12.597 3.095 23.922 1.00 0.00 H new ATOM 0 HA ASN A 37 -14.126 2.049 26.097 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -14.107 1.387 23.605 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -12.518 0.692 23.861 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -13.998 -2.414 24.641 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -12.739 -1.507 23.796 1.00 0.00 H new ATOM 637 N LYS A 38 -11.007 1.942 26.628 1.00 0.00 N ATOM 638 CA LYS A 38 -9.858 1.489 27.441 1.00 0.00 C ATOM 639 C LYS A 38 -9.249 2.599 28.320 1.00 0.00 C ATOM 640 O LYS A 38 -8.245 2.381 28.999 1.00 0.00 O ATOM 641 CB LYS A 38 -8.794 0.877 26.501 1.00 0.00 C ATOM 642 CG LYS A 38 -9.240 -0.379 25.729 1.00 0.00 C ATOM 643 CD LYS A 38 -9.506 -1.587 26.640 1.00 0.00 C ATOM 644 CE LYS A 38 -9.866 -2.812 25.793 1.00 0.00 C ATOM 645 NZ LYS A 38 -10.120 -4.005 26.641 1.00 0.00 N ATOM 0 H LYS A 38 -10.801 2.801 26.117 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.223 0.737 28.141 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.490 1.637 25.781 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.913 0.626 27.092 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.145 -0.150 25.167 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.472 -0.643 25.002 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.624 -1.799 27.244 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.318 -1.360 27.331 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.751 -2.595 25.195 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.055 -3.025 25.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -10.361 -4.816 26.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.267 -4.226 27.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.910 -3.809 27.288 1.00 0.00 H new HETATM 659 N NH2 A 39 -9.834 3.789 28.352 1.00 0.00 N TER 662 NH2 A 39