USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 252 hydrogens (10 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 NoAdj-H: A 14 HIS HE2 : A 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: B 14 HIS HE2 : B 14 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: B 10 TYR OH : rot 180:sc= -0.0421 USER MOD Set 1.2: B 15 GLN : amide:sc= -0.0525 K(o=-0.095,f=-1.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= -0.0247 K(o=-0.025,f=-0.54) USER MOD Single : A 15 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.26) USER MOD Single : A 16 LYS NZ :NH3+ -149:sc= 1.01 (180deg=0.421) USER MOD Single : B 8 SER OG : rot 69:sc= 0.46 USER MOD Single : B 13 HIS : no HE2:sc= 0.397 K(o=0.4,f=-2.3!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.707 -3.598 -3.620 1.00 0.00 C HETATM 2 O ACE A 0 -11.598 -2.779 -4.530 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.521 -3.909 -2.722 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.774 -3.669 -1.689 1.00 0.00 H new HETATM 0 H2 ACE A 0 -10.274 -4.968 -2.799 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.663 -3.313 -3.033 1.00 0.00 H new ATOM 7 N ASP A 1 -12.843 -4.239 -3.327 1.00 0.00 N ATOM 8 CA ASP A 1 -14.144 -3.986 -3.934 1.00 0.00 C ATOM 9 C ASP A 1 -14.604 -2.541 -3.664 1.00 0.00 C ATOM 10 O ASP A 1 -13.987 -1.833 -2.873 1.00 0.00 O ATOM 11 CB ASP A 1 -15.140 -5.025 -3.397 1.00 0.00 C ATOM 12 CG ASP A 1 -16.270 -5.266 -4.386 1.00 0.00 C ATOM 13 OD1 ASP A 1 -17.265 -4.529 -4.326 1.00 0.00 O ATOM 14 OD2 ASP A 1 -16.124 -6.190 -5.216 1.00 0.00 O ATOM 0 H ASP A 1 -12.877 -4.981 -2.628 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.081 -4.088 -5.017 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.620 -5.962 -3.199 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.551 -4.682 -2.448 1.00 0.00 H new ATOM 19 N ALA A 2 -15.673 -2.093 -4.333 1.00 0.00 N ATOM 20 CA ALA A 2 -16.110 -0.701 -4.355 1.00 0.00 C ATOM 21 C ALA A 2 -16.405 -0.133 -2.964 1.00 0.00 C ATOM 22 O ALA A 2 -16.040 1.006 -2.683 1.00 0.00 O ATOM 23 CB ALA A 2 -17.350 -0.604 -5.242 1.00 0.00 C ATOM 0 H ALA A 2 -16.270 -2.708 -4.886 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.293 -0.099 -4.752 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.695 0.429 -5.273 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.103 -0.935 -6.251 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.138 -1.238 -4.836 1.00 0.00 H new ATOM 29 N GLU A 3 -17.002 -0.947 -2.089 1.00 0.00 N ATOM 30 CA GLU A 3 -17.259 -0.660 -0.679 1.00 0.00 C ATOM 31 C GLU A 3 -16.006 -0.408 0.163 1.00 0.00 C ATOM 32 O GLU A 3 -16.134 0.039 1.298 1.00 0.00 O ATOM 33 CB GLU A 3 -18.058 -1.827 -0.097 1.00 0.00 C ATOM 34 CG GLU A 3 -17.241 -3.123 -0.097 1.00 0.00 C ATOM 35 CD GLU A 3 -18.100 -4.308 0.298 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.708 -4.911 -0.614 1.00 0.00 O ATOM 37 OE2 GLU A 3 -18.154 -4.606 1.501 1.00 0.00 O ATOM 0 H GLU A 3 -17.336 -1.872 -2.361 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.815 0.277 -0.639 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.363 -1.588 0.922 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.969 -1.970 -0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.818 -3.290 -1.088 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.404 -3.029 0.595 1.00 0.00 H new ATOM 44 N PHE A 4 -14.815 -0.691 -0.373 1.00 0.00 N ATOM 45 CA PHE A 4 -13.528 -0.372 0.227 1.00 0.00 C ATOM 46 C PHE A 4 -12.823 0.763 -0.501 1.00 0.00 C ATOM 47 O PHE A 4 -12.098 1.504 0.151 1.00 0.00 O ATOM 48 CB PHE A 4 -12.657 -1.624 0.266 1.00 0.00 C ATOM 49 CG PHE A 4 -13.335 -2.762 0.991 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.550 -2.668 2.376 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.826 -3.868 0.277 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.216 -3.699 3.055 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.486 -4.907 0.957 1.00 0.00 C ATOM 54 CZ PHE A 4 -14.672 -4.825 2.349 1.00 0.00 C ATOM 0 H PHE A 4 -14.724 -1.167 -1.271 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.704 -0.026 1.245 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.420 -1.933 -0.752 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.712 -1.393 0.757 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.202 -1.801 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.697 -3.920 -0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -14.378 -3.627 4.120 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.849 -5.766 0.412 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.166 -5.628 2.876 1.00 0.00 H new ATOM 64 N ARG A 5 -13.087 0.967 -1.801 1.00 0.00 N ATOM 65 CA ARG A 5 -12.592 2.105 -2.574 1.00 0.00 C ATOM 66 C ARG A 5 -13.207 3.452 -2.131 1.00 0.00 C ATOM 67 O ARG A 5 -13.134 4.436 -2.858 1.00 0.00 O ATOM 68 CB ARG A 5 -12.805 1.837 -4.073 1.00 0.00 C ATOM 69 CG ARG A 5 -12.078 0.598 -4.627 1.00 0.00 C ATOM 70 CD ARG A 5 -10.582 0.496 -4.292 1.00 0.00 C ATOM 71 NE ARG A 5 -9.841 1.717 -4.641 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.421 2.108 -5.853 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.626 1.369 -6.942 1.00 0.00 N ATOM 74 NH2 ARG A 5 -8.777 3.269 -5.975 1.00 0.00 N ATOM 0 H ARG A 5 -13.663 0.329 -2.351 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.524 2.204 -2.379 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.873 1.724 -4.257 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.476 2.712 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.578 -0.293 -4.247 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.190 0.589 -5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.465 0.296 -3.227 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.151 -0.351 -4.825 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.619 2.343 -3.867 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -10.115 0.477 -6.868 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.294 1.695 -7.850 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.609 3.848 -5.152 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.452 3.578 -6.891 1.00 0.00 H new ATOM 88 N ARG A 6 -13.792 3.512 -0.930 1.00 0.00 N ATOM 89 CA ARG A 6 -14.256 4.710 -0.254 1.00 0.00 C ATOM 90 C ARG A 6 -13.148 5.759 -0.166 1.00 0.00 C ATOM 91 O ARG A 6 -11.999 5.430 0.116 1.00 0.00 O ATOM 92 CB ARG A 6 -14.706 4.342 1.167 1.00 0.00 C ATOM 93 CG ARG A 6 -15.753 3.227 1.231 1.00 0.00 C ATOM 94 CD ARG A 6 -17.083 3.560 0.549 1.00 0.00 C ATOM 95 NE ARG A 6 -17.072 3.216 -0.880 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.524 3.977 -1.889 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.032 5.194 -1.703 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.464 3.504 -3.130 1.00 0.00 N ATOM 0 H ARG A 6 -13.960 2.671 -0.378 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.085 5.128 -0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.833 4.037 1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.111 5.232 1.648 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.338 2.330 0.770 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.946 2.988 2.277 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.890 3.020 1.045 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.293 4.623 0.664 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.682 2.307 -1.130 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.090 5.584 -0.762 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.363 5.736 -2.501 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.079 2.576 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.803 4.069 -3.908 1.00 0.00 H new ATOM 112 N ASP A 7 -13.519 7.030 -0.334 1.00 0.00 N ATOM 113 CA ASP A 7 -12.677 8.181 -0.035 1.00 0.00 C ATOM 114 C ASP A 7 -12.427 8.308 1.474 1.00 0.00 C ATOM 115 O ASP A 7 -11.468 8.949 1.889 1.00 0.00 O ATOM 116 CB ASP A 7 -13.376 9.447 -0.543 1.00 0.00 C ATOM 117 CG ASP A 7 -12.359 10.525 -0.888 1.00 0.00 C ATOM 118 OD1 ASP A 7 -11.836 11.164 0.038 1.00 0.00 O ATOM 119 OD2 ASP A 7 -12.088 10.677 -2.096 1.00 0.00 O ATOM 0 H ASP A 7 -14.438 7.290 -0.691 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.714 8.050 -0.529 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.973 9.210 -1.423 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -14.063 9.819 0.218 1.00 0.00 H new ATOM 124 N SER A 8 -13.291 7.693 2.288 1.00 0.00 N ATOM 125 CA SER A 8 -13.319 7.782 3.738 1.00 0.00 C ATOM 126 C SER A 8 -12.073 7.230 4.443 1.00 0.00 C ATOM 127 O SER A 8 -12.028 7.299 5.665 1.00 0.00 O ATOM 128 CB SER A 8 -14.564 7.042 4.239 1.00 0.00 C ATOM 129 OG SER A 8 -15.726 7.554 3.625 1.00 0.00 O ATOM 0 H SER A 8 -14.028 7.088 1.925 1.00 0.00 H new ATOM 0 HA SER A 8 -13.341 8.843 3.986 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.472 5.977 4.025 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.643 7.143 5.321 1.00 0.00 H new ATOM 0 HG SER A 8 -16.511 7.069 3.955 1.00 0.00 H new ATOM 135 N GLY A 9 -11.072 6.701 3.723 1.00 0.00 N ATOM 136 CA GLY A 9 -9.784 6.307 4.260 1.00 0.00 C ATOM 137 C GLY A 9 -8.712 7.058 3.469 1.00 0.00 C ATOM 138 O GLY A 9 -8.745 8.282 3.442 1.00 0.00 O ATOM 0 H GLY A 9 -11.151 6.535 2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.719 6.550 5.321 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.644 5.230 4.170 1.00 0.00 H new ATOM 142 N TYR A 10 -7.768 6.396 2.793 1.00 0.00 N ATOM 143 CA TYR A 10 -7.629 4.962 2.648 1.00 0.00 C ATOM 144 C TYR A 10 -6.318 4.601 1.953 1.00 0.00 C ATOM 145 O TYR A 10 -5.917 5.267 1.006 1.00 0.00 O ATOM 146 CB TYR A 10 -8.791 4.417 1.803 1.00 0.00 C ATOM 147 CG TYR A 10 -9.520 3.263 2.444 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.814 2.201 3.036 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.921 3.262 2.462 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.504 1.116 3.585 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.619 2.177 3.001 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.913 1.080 3.542 1.00 0.00 C ATOM 153 OH TYR A 10 -11.585 0.014 4.060 1.00 0.00 O ATOM 0 H TYR A 10 -7.029 6.897 2.299 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.636 4.522 3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.500 5.223 1.614 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.406 4.098 0.834 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.735 2.223 3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.464 4.103 2.058 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.957 0.305 4.042 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.699 2.178 3.004 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.549 0.150 3.949 1.00 0.00 H new ATOM 163 N GLU A 11 -5.718 3.478 2.345 1.00 0.00 N ATOM 164 CA GLU A 11 -4.859 2.705 1.475 1.00 0.00 C ATOM 165 C GLU A 11 -5.354 1.255 1.538 1.00 0.00 C ATOM 166 O GLU A 11 -4.847 0.446 2.312 1.00 0.00 O ATOM 167 CB GLU A 11 -3.394 2.890 1.876 1.00 0.00 C ATOM 168 CG GLU A 11 -2.493 2.478 0.703 1.00 0.00 C ATOM 169 CD GLU A 11 -1.266 1.703 1.151 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.386 2.314 1.785 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.223 0.487 0.879 1.00 0.00 O ATOM 0 H GLU A 11 -5.820 3.084 3.280 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.906 3.038 0.438 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.207 3.929 2.146 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.166 2.286 2.755 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.068 1.869 0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.177 3.370 0.162 1.00 0.00 H new ATOM 178 N VAL A 12 -6.396 0.976 0.739 1.00 0.00 N ATOM 179 CA VAL A 12 -7.267 -0.204 0.749 1.00 0.00 C ATOM 180 C VAL A 12 -6.510 -1.522 0.742 1.00 0.00 C ATOM 181 O VAL A 12 -7.018 -2.509 1.262 1.00 0.00 O ATOM 182 CB VAL A 12 -8.237 -0.129 -0.452 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.074 -1.402 -0.657 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.230 1.000 -0.210 1.00 0.00 C ATOM 0 H VAL A 12 -6.672 1.629 0.006 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.820 -0.187 1.688 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.613 0.019 -1.333 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.730 -1.272 -1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.411 -2.249 -0.831 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.676 -1.589 0.232 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.921 1.064 -1.051 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.789 0.803 0.705 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.692 1.943 -0.110 1.00 0.00 H new ATOM 194 N HIS A 13 -5.296 -1.536 0.199 1.00 0.00 N ATOM 195 CA HIS A 13 -4.442 -2.699 0.182 1.00 0.00 C ATOM 196 C HIS A 13 -4.209 -3.304 1.580 1.00 0.00 C ATOM 197 O HIS A 13 -4.013 -4.508 1.669 1.00 0.00 O ATOM 198 CB HIS A 13 -3.130 -2.277 -0.481 1.00 0.00 C ATOM 199 CG HIS A 13 -1.966 -3.169 -0.166 1.00 0.00 C ATOM 200 ND1 HIS A 13 -0.949 -2.874 0.709 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.739 -4.427 -0.644 1.00 0.00 C ATOM 202 CE1 HIS A 13 -0.119 -3.925 0.745 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.561 -4.894 -0.066 1.00 0.00 N ATOM 0 H HIS A 13 -4.879 -0.719 -0.248 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.925 -3.498 -0.381 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.273 -2.254 -1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.889 -1.261 -0.169 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.844 -2.008 1.238 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.361 -4.964 -1.345 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.779 -3.982 1.343 1.00 0.00 H new ATOM 211 N HIS A 14 -4.249 -2.527 2.669 1.00 0.00 N ATOM 212 CA HIS A 14 -4.015 -3.041 4.022 1.00 0.00 C ATOM 213 C HIS A 14 -5.279 -3.489 4.758 1.00 0.00 C ATOM 214 O HIS A 14 -5.176 -3.884 5.917 1.00 0.00 O ATOM 215 CB HIS A 14 -3.304 -1.969 4.839 1.00 0.00 C ATOM 216 CG HIS A 14 -1.929 -1.691 4.330 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.848 -2.535 4.382 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.543 -0.566 3.671 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.170 -1.932 3.755 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.209 -0.729 3.304 1.00 0.00 N ATOM 0 H HIS A 14 -4.444 -1.526 2.636 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.404 -3.937 3.911 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.890 -1.050 4.818 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.247 -2.287 5.880 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.824 -3.456 4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.159 0.298 3.469 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.156 -2.355 3.631 1.00 0.00 H new ATOM 228 N GLN A 15 -6.457 -3.414 4.129 1.00 0.00 N ATOM 229 CA GLN A 15 -7.740 -3.705 4.744 1.00 0.00 C ATOM 230 C GLN A 15 -8.564 -4.558 3.794 1.00 0.00 C ATOM 231 O GLN A 15 -8.795 -5.724 4.100 1.00 0.00 O ATOM 232 CB GLN A 15 -8.457 -2.391 5.073 1.00 0.00 C ATOM 233 CG GLN A 15 -7.885 -1.698 6.315 1.00 0.00 C ATOM 234 CD GLN A 15 -8.105 -2.517 7.585 1.00 0.00 C ATOM 235 OE1 GLN A 15 -9.225 -2.646 8.064 1.00 0.00 O ATOM 236 NE2 GLN A 15 -7.044 -3.104 8.128 1.00 0.00 N ATOM 0 H GLN A 15 -6.537 -3.140 3.150 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.599 -4.258 5.673 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.382 -1.717 4.219 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.517 -2.590 5.229 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.818 -1.528 6.175 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.351 -0.720 6.430 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.122 -2.980 7.709 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.151 -3.679 8.964 1.00 0.00 H new ATOM 245 N LYS A 16 -8.980 -3.979 2.658 1.00 0.00 N ATOM 246 CA LYS A 16 -9.683 -4.604 1.541 1.00 0.00 C ATOM 247 C LYS A 16 -10.993 -5.303 1.923 1.00 0.00 C ATOM 248 O LYS A 16 -11.600 -5.926 1.069 1.00 0.00 O ATOM 249 CB LYS A 16 -8.724 -5.421 0.634 1.00 0.00 C ATOM 250 CG LYS A 16 -7.943 -6.606 1.233 1.00 0.00 C ATOM 251 CD LYS A 16 -8.802 -7.858 1.457 1.00 0.00 C ATOM 252 CE LYS A 16 -8.120 -8.874 2.372 1.00 0.00 C ATOM 253 NZ LYS A 16 -8.388 -8.565 3.782 1.00 0.00 N ATOM 0 H LYS A 16 -8.819 -2.986 2.489 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.042 -3.791 0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.311 -5.804 -0.201 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.995 -4.725 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.115 -6.857 0.570 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.507 -6.300 2.184 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.759 -7.567 1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.017 -8.325 0.496 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.478 -9.877 2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.045 -8.869 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.580 -8.866 4.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.531 -7.541 3.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.243 -9.069 4.091 1.00 0.00 H new HETATM 267 N NH2 A 17 -11.477 -5.212 3.161 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 9.166 5.121 -6.147 1.00 0.00 C HETATM 272 O ACE B 0 8.969 4.383 -7.105 1.00 0.00 O HETATM 273 CH3 ACE B 0 8.058 5.375 -5.135 1.00 0.00 C HETATM 0 H1 ACE B 0 8.385 5.048 -4.148 1.00 0.00 H new HETATM 0 H2 ACE B 0 7.828 6.440 -5.106 1.00 0.00 H new HETATM 0 H3 ACE B 0 7.166 4.819 -5.425 1.00 0.00 H new ATOM 277 N ASP B 1 10.317 5.761 -5.922 1.00 0.00 N ATOM 278 CA ASP B 1 11.432 5.920 -6.848 1.00 0.00 C ATOM 279 C ASP B 1 11.953 4.589 -7.404 1.00 0.00 C ATOM 280 O ASP B 1 11.843 3.557 -6.746 1.00 0.00 O ATOM 281 CB ASP B 1 12.547 6.669 -6.108 1.00 0.00 C ATOM 282 CG ASP B 1 13.521 7.363 -7.050 1.00 0.00 C ATOM 283 OD1 ASP B 1 14.368 6.661 -7.645 1.00 0.00 O ATOM 284 OD2 ASP B 1 13.425 8.594 -7.165 1.00 0.00 O ATOM 0 H ASP B 1 10.503 6.211 -5.026 1.00 0.00 H new ATOM 0 HA ASP B 1 11.085 6.481 -7.716 1.00 0.00 H new ATOM 0 HB2 ASP B 1 12.101 7.410 -5.444 1.00 0.00 H new ATOM 0 HB3 ASP B 1 13.095 5.966 -5.480 1.00 0.00 H new ATOM 289 N ALA B 2 12.563 4.645 -8.595 1.00 0.00 N ATOM 290 CA ALA B 2 13.190 3.525 -9.291 1.00 0.00 C ATOM 291 C ALA B 2 14.171 2.749 -8.416 1.00 0.00 C ATOM 292 O ALA B 2 14.146 1.525 -8.436 1.00 0.00 O ATOM 293 CB ALA B 2 13.949 4.069 -10.500 1.00 0.00 C ATOM 0 H ALA B 2 12.633 5.516 -9.121 1.00 0.00 H new ATOM 0 HA ALA B 2 12.395 2.837 -9.580 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.424 3.245 -11.032 1.00 0.00 H new ATOM 0 HB2 ALA B 2 13.254 4.579 -11.167 1.00 0.00 H new ATOM 0 HB3 ALA B 2 14.712 4.772 -10.165 1.00 0.00 H new ATOM 299 N GLU B 3 15.000 3.447 -7.631 1.00 0.00 N ATOM 300 CA GLU B 3 15.965 2.839 -6.718 1.00 0.00 C ATOM 301 C GLU B 3 15.319 1.972 -5.633 1.00 0.00 C ATOM 302 O GLU B 3 16.026 1.190 -5.011 1.00 0.00 O ATOM 303 CB GLU B 3 16.805 3.934 -6.056 1.00 0.00 C ATOM 304 CG GLU B 3 15.944 4.850 -5.195 1.00 0.00 C ATOM 305 CD GLU B 3 16.746 5.943 -4.530 1.00 0.00 C ATOM 306 OE1 GLU B 3 17.569 5.496 -3.589 1.00 0.00 O ATOM 307 OE2 GLU B 3 16.630 7.055 -4.823 1.00 0.00 O ATOM 0 H GLU B 3 15.017 4.467 -7.615 1.00 0.00 H new ATOM 0 HA GLU B 3 16.588 2.178 -7.321 1.00 0.00 H new ATOM 0 HB2 GLU B 3 17.581 3.478 -5.441 1.00 0.00 H new ATOM 0 HB3 GLU B 3 17.310 4.521 -6.823 1.00 0.00 H new ATOM 0 HG2 GLU B 3 15.167 5.299 -5.813 1.00 0.00 H new ATOM 0 HG3 GLU B 3 15.441 4.257 -4.431 1.00 0.00 H new ATOM 314 N PHE B 4 14.011 2.119 -5.395 1.00 0.00 N ATOM 315 CA PHE B 4 13.227 1.324 -4.456 1.00 0.00 C ATOM 316 C PHE B 4 12.312 0.326 -5.155 1.00 0.00 C ATOM 317 O PHE B 4 11.818 -0.576 -4.484 1.00 0.00 O ATOM 318 CB PHE B 4 12.381 2.256 -3.594 1.00 0.00 C ATOM 319 CG PHE B 4 13.158 3.382 -2.956 1.00 0.00 C ATOM 320 CD1 PHE B 4 14.356 3.118 -2.270 1.00 0.00 C ATOM 321 CD2 PHE B 4 12.692 4.698 -3.077 1.00 0.00 C ATOM 322 CE1 PHE B 4 15.083 4.173 -1.700 1.00 0.00 C ATOM 323 CE2 PHE B 4 13.430 5.756 -2.524 1.00 0.00 C ATOM 324 CZ PHE B 4 14.623 5.492 -1.832 1.00 0.00 C ATOM 0 H PHE B 4 13.451 2.825 -5.873 1.00 0.00 H new ATOM 0 HA PHE B 4 13.928 0.755 -3.846 1.00 0.00 H new ATOM 0 HB2 PHE B 4 11.587 2.680 -4.208 1.00 0.00 H new ATOM 0 HB3 PHE B 4 11.900 1.671 -2.810 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.716 2.104 -2.182 1.00 0.00 H new ATOM 0 HD2 PHE B 4 11.766 4.898 -3.595 1.00 0.00 H new ATOM 0 HE1 PHE B 4 15.996 3.970 -1.160 1.00 0.00 H new ATOM 0 HE2 PHE B 4 13.081 6.772 -2.631 1.00 0.00 H new ATOM 0 HZ PHE B 4 15.187 6.306 -1.401 1.00 0.00 H new ATOM 334 N ARG B 5 12.125 0.447 -6.479 1.00 0.00 N ATOM 335 CA ARG B 5 11.468 -0.541 -7.325 1.00 0.00 C ATOM 336 C ARG B 5 12.409 -1.729 -7.589 1.00 0.00 C ATOM 337 O ARG B 5 12.651 -2.112 -8.731 1.00 0.00 O ATOM 338 CB ARG B 5 10.956 0.119 -8.615 1.00 0.00 C ATOM 339 CG ARG B 5 9.871 1.197 -8.426 1.00 0.00 C ATOM 340 CD ARG B 5 8.722 0.797 -7.495 1.00 0.00 C ATOM 341 NE ARG B 5 8.047 -0.426 -7.947 1.00 0.00 N ATOM 342 CZ ARG B 5 7.017 -0.479 -8.800 1.00 0.00 C ATOM 343 NH1 ARG B 5 6.430 0.623 -9.268 1.00 0.00 N ATOM 344 NH2 ARG B 5 6.567 -1.663 -9.207 1.00 0.00 N ATOM 0 H ARG B 5 12.440 1.265 -7.000 1.00 0.00 H new ATOM 0 HA ARG B 5 10.595 -0.942 -6.810 1.00 0.00 H new ATOM 0 HB2 ARG B 5 11.803 0.569 -9.133 1.00 0.00 H new ATOM 0 HB3 ARG B 5 10.560 -0.659 -9.268 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.340 2.099 -8.034 1.00 0.00 H new ATOM 0 HG3 ARG B 5 9.457 1.451 -9.402 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.108 0.646 -6.487 1.00 0.00 H new ATOM 0 HD3 ARG B 5 7.999 1.611 -7.441 1.00 0.00 H new ATOM 0 HE ARG B 5 8.393 -1.312 -7.579 1.00 0.00 H new ATOM 0 HH11 ARG B 5 6.764 1.542 -8.977 1.00 0.00 H new ATOM 0 HH12 ARG B 5 5.647 0.547 -9.917 1.00 0.00 H new ATOM 0 HH21 ARG B 5 7.006 -2.519 -8.869 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.783 -1.715 -9.857 1.00 0.00 H new ATOM 358 N ARG B 6 12.964 -2.279 -6.504 1.00 0.00 N ATOM 359 CA ARG B 6 13.921 -3.369 -6.449 1.00 0.00 C ATOM 360 C ARG B 6 13.201 -4.719 -6.335 1.00 0.00 C ATOM 361 O ARG B 6 11.984 -4.764 -6.179 1.00 0.00 O ATOM 362 CB ARG B 6 14.862 -3.113 -5.264 1.00 0.00 C ATOM 363 CG ARG B 6 15.563 -1.749 -5.307 1.00 0.00 C ATOM 364 CD ARG B 6 16.475 -1.498 -6.513 1.00 0.00 C ATOM 365 NE ARG B 6 15.773 -0.916 -7.666 1.00 0.00 N ATOM 366 CZ ARG B 6 15.759 -1.395 -8.921 1.00 0.00 C ATOM 367 NH1 ARG B 6 16.277 -2.581 -9.249 1.00 0.00 N ATOM 368 NH2 ARG B 6 15.205 -0.665 -9.884 1.00 0.00 N ATOM 0 H ARG B 6 12.731 -1.940 -5.571 1.00 0.00 H new ATOM 0 HA ARG B 6 14.506 -3.412 -7.367 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.292 -3.188 -4.338 1.00 0.00 H new ATOM 0 HB3 ARG B 6 15.618 -3.898 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.800 -0.970 -5.285 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.156 -1.639 -4.399 1.00 0.00 H new ATOM 0 HD2 ARG B 6 17.283 -0.831 -6.215 1.00 0.00 H new ATOM 0 HD3 ARG B 6 16.934 -2.440 -6.814 1.00 0.00 H new ATOM 0 HE ARG B 6 15.243 -0.062 -7.496 1.00 0.00 H new ATOM 0 HH11 ARG B 6 16.707 -3.166 -8.532 1.00 0.00 H new ATOM 0 HH12 ARG B 6 16.243 -2.903 -10.216 1.00 0.00 H new ATOM 0 HH21 ARG B 6 14.799 0.245 -9.665 1.00 0.00 H new ATOM 0 HH22 ARG B 6 15.186 -1.014 -10.842 1.00 0.00 H new ATOM 382 N ASP B 7 13.936 -5.831 -6.427 1.00 0.00 N ATOM 383 CA ASP B 7 13.346 -7.161 -6.571 1.00 0.00 C ATOM 384 C ASP B 7 12.657 -7.693 -5.304 1.00 0.00 C ATOM 385 O ASP B 7 11.668 -8.407 -5.429 1.00 0.00 O ATOM 386 CB ASP B 7 14.408 -8.148 -7.081 1.00 0.00 C ATOM 387 CG ASP B 7 15.554 -8.343 -6.100 1.00 0.00 C ATOM 388 OD1 ASP B 7 16.338 -7.448 -5.950 1.00 0.00 O ATOM 389 OD2 ASP B 7 15.606 -9.483 -5.496 1.00 0.00 O ATOM 0 H ASP B 7 14.956 -5.833 -6.404 1.00 0.00 H new ATOM 0 HA ASP B 7 12.545 -7.064 -7.304 1.00 0.00 H new ATOM 0 HB2 ASP B 7 13.937 -9.111 -7.278 1.00 0.00 H new ATOM 0 HB3 ASP B 7 14.806 -7.788 -8.030 1.00 0.00 H new ATOM 394 N SER B 8 13.142 -7.361 -4.101 1.00 0.00 N ATOM 395 CA SER B 8 12.670 -7.957 -2.848 1.00 0.00 C ATOM 396 C SER B 8 11.979 -6.951 -1.923 1.00 0.00 C ATOM 397 O SER B 8 12.543 -5.911 -1.607 1.00 0.00 O ATOM 398 CB SER B 8 13.852 -8.607 -2.129 1.00 0.00 C ATOM 399 OG SER B 8 14.286 -9.746 -2.839 1.00 0.00 O ATOM 0 H SER B 8 13.878 -6.667 -3.970 1.00 0.00 H new ATOM 0 HA SER B 8 11.918 -8.703 -3.104 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.670 -7.892 -2.038 1.00 0.00 H new ATOM 0 HB3 SER B 8 13.561 -8.889 -1.117 1.00 0.00 H new ATOM 0 HG SER B 8 14.692 -9.468 -3.687 1.00 0.00 H new ATOM 405 N GLY B 9 10.778 -7.301 -1.444 1.00 0.00 N ATOM 406 CA GLY B 9 9.955 -6.556 -0.508 1.00 0.00 C ATOM 407 C GLY B 9 8.516 -7.027 -0.745 1.00 0.00 C ATOM 408 O GLY B 9 8.285 -8.229 -0.791 1.00 0.00 O ATOM 0 H GLY B 9 10.333 -8.175 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY B 9 10.264 -6.746 0.520 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.047 -5.483 -0.675 1.00 0.00 H new ATOM 412 N TYR B 10 7.511 -6.174 -0.939 1.00 0.00 N ATOM 413 CA TYR B 10 7.528 -4.731 -0.937 1.00 0.00 C ATOM 414 C TYR B 10 6.113 -4.188 -1.103 1.00 0.00 C ATOM 415 O TYR B 10 5.333 -4.673 -1.923 1.00 0.00 O ATOM 416 CB TYR B 10 8.356 -4.202 -2.117 1.00 0.00 C ATOM 417 CG TYR B 10 9.488 -3.281 -1.738 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.319 -2.276 -0.769 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.722 -3.434 -2.386 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.378 -1.413 -0.461 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.769 -2.549 -2.119 1.00 0.00 C ATOM 422 CZ TYR B 10 11.598 -1.526 -1.167 1.00 0.00 C ATOM 423 OH TYR B 10 12.621 -0.662 -0.945 1.00 0.00 O ATOM 0 H TYR B 10 6.571 -6.525 -1.120 1.00 0.00 H new ATOM 0 HA TYR B 10 7.960 -4.408 0.010 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.766 -5.051 -2.664 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.691 -3.674 -2.800 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.371 -2.170 -0.262 1.00 0.00 H new ATOM 0 HD2 TYR B 10 10.863 -4.238 -3.093 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.264 -0.666 0.311 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.709 -2.649 -2.642 1.00 0.00 H new ATOM 0 HH TYR B 10 13.378 -0.897 -1.521 1.00 0.00 H new ATOM 433 N GLU B 11 5.872 -3.061 -0.440 1.00 0.00 N ATOM 434 CA GLU B 11 5.082 -1.989 -0.991 1.00 0.00 C ATOM 435 C GLU B 11 5.943 -0.733 -0.839 1.00 0.00 C ATOM 436 O GLU B 11 6.158 -0.238 0.268 1.00 0.00 O ATOM 437 CB GLU B 11 3.758 -1.894 -0.244 1.00 0.00 C ATOM 438 CG GLU B 11 2.807 -0.883 -0.903 1.00 0.00 C ATOM 439 CD GLU B 11 1.783 -0.373 0.103 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.353 -1.138 0.958 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.476 0.851 0.036 1.00 0.00 O ATOM 0 H GLU B 11 6.225 -2.875 0.498 1.00 0.00 H new ATOM 0 HA GLU B 11 4.822 -2.139 -2.039 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.284 -2.875 -0.216 1.00 0.00 H new ATOM 0 HB3 GLU B 11 3.943 -1.600 0.789 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.379 -0.046 -1.304 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.296 -1.352 -1.744 1.00 0.00 H new ATOM 448 N VAL B 12 6.470 -0.257 -1.970 1.00 0.00 N ATOM 449 CA VAL B 12 7.505 0.768 -2.068 1.00 0.00 C ATOM 450 C VAL B 12 7.049 2.128 -1.547 1.00 0.00 C ATOM 451 O VAL B 12 7.891 2.957 -1.199 1.00 0.00 O ATOM 452 CB VAL B 12 7.999 0.822 -3.526 1.00 0.00 C ATOM 453 CG1 VAL B 12 8.843 2.060 -3.844 1.00 0.00 C ATOM 454 CG2 VAL B 12 8.835 -0.433 -3.764 1.00 0.00 C ATOM 0 H VAL B 12 6.170 -0.594 -2.885 1.00 0.00 H new ATOM 0 HA VAL B 12 8.336 0.497 -1.417 1.00 0.00 H new ATOM 0 HB VAL B 12 7.128 0.877 -4.179 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.155 2.029 -4.888 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.251 2.959 -3.668 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.724 2.074 -3.202 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.206 -0.434 -4.789 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.678 -0.445 -3.073 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.219 -1.317 -3.600 1.00 0.00 H new ATOM 464 N HIS B 13 5.735 2.348 -1.430 1.00 0.00 N ATOM 465 CA HIS B 13 5.212 3.577 -0.868 1.00 0.00 C ATOM 466 C HIS B 13 5.638 3.754 0.591 1.00 0.00 C ATOM 467 O HIS B 13 5.678 4.879 1.066 1.00 0.00 O ATOM 468 CB HIS B 13 3.681 3.597 -0.950 1.00 0.00 C ATOM 469 CG HIS B 13 3.109 3.090 -2.244 1.00 0.00 C ATOM 470 ND1 HIS B 13 2.033 2.248 -2.360 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.593 3.302 -3.504 1.00 0.00 C ATOM 472 CE1 HIS B 13 1.881 1.944 -3.652 1.00 0.00 C ATOM 473 NE2 HIS B 13 2.817 2.550 -4.389 1.00 0.00 N ATOM 0 H HIS B 13 5.020 1.682 -1.721 1.00 0.00 H new ATOM 0 HA HIS B 13 5.623 4.400 -1.454 1.00 0.00 H new ATOM 0 HB2 HIS B 13 3.280 2.997 -0.133 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.337 4.619 -0.793 1.00 0.00 H new ATOM 0 HD1 HIS B 13 1.450 1.912 -1.593 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.426 3.937 -3.768 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.110 1.299 -4.046 1.00 0.00 H new ATOM 481 N HIS B 14 5.965 2.665 1.297 1.00 0.00 N ATOM 482 CA HIS B 14 6.378 2.698 2.691 1.00 0.00 C ATOM 483 C HIS B 14 7.888 2.806 2.868 1.00 0.00 C ATOM 484 O HIS B 14 8.309 3.166 3.963 1.00 0.00 O ATOM 485 CB HIS B 14 5.782 1.479 3.395 1.00 0.00 C ATOM 486 CG HIS B 14 4.291 1.631 3.461 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.609 2.659 4.068 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.386 0.930 2.725 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.328 2.586 3.689 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.141 1.542 2.876 1.00 0.00 N ATOM 0 H HIS B 14 5.947 1.725 0.902 1.00 0.00 H new ATOM 0 HA HIS B 14 5.994 3.607 3.154 1.00 0.00 H new ATOM 0 HB2 HIS B 14 6.044 0.568 2.856 1.00 0.00 H new ATOM 0 HB3 HIS B 14 6.195 1.385 4.399 1.00 0.00 H new ATOM 0 HD1 HIS B 14 4.009 3.355 4.697 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.595 0.054 2.129 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.554 3.274 3.997 1.00 0.00 H new ATOM 498 N GLN B 15 8.696 2.581 1.820 1.00 0.00 N ATOM 499 CA GLN B 15 10.136 2.781 1.853 1.00 0.00 C ATOM 500 C GLN B 15 10.503 4.204 2.275 1.00 0.00 C ATOM 501 O GLN B 15 11.505 4.388 2.956 1.00 0.00 O ATOM 502 CB GLN B 15 10.695 2.497 0.459 1.00 0.00 C ATOM 503 CG GLN B 15 12.227 2.530 0.382 1.00 0.00 C ATOM 504 CD GLN B 15 12.947 1.462 1.204 1.00 0.00 C ATOM 505 OE1 GLN B 15 12.352 0.480 1.627 1.00 0.00 O ATOM 506 NE2 GLN B 15 14.251 1.617 1.412 1.00 0.00 N ATOM 0 H GLN B 15 8.353 2.251 0.918 1.00 0.00 H new ATOM 0 HA GLN B 15 10.566 2.102 2.589 1.00 0.00 H new ATOM 0 HB2 GLN B 15 10.346 1.518 0.132 1.00 0.00 H new ATOM 0 HB3 GLN B 15 10.291 3.229 -0.240 1.00 0.00 H new ATOM 0 HG2 GLN B 15 12.524 2.423 -0.661 1.00 0.00 H new ATOM 0 HG3 GLN B 15 12.570 3.511 0.712 1.00 0.00 H new ATOM 0 HE21 GLN B 15 14.730 2.442 1.052 1.00 0.00 H new ATOM 0 HE22 GLN B 15 14.772 0.911 1.932 1.00 0.00 H new ATOM 515 N LYS B 16 9.682 5.183 1.877 1.00 0.00 N ATOM 516 CA LYS B 16 9.824 6.600 2.190 1.00 0.00 C ATOM 517 C LYS B 16 8.485 7.149 2.718 1.00 0.00 C ATOM 518 O LYS B 16 7.447 6.496 2.645 1.00 0.00 O ATOM 519 CB LYS B 16 10.291 7.350 0.927 1.00 0.00 C ATOM 520 CG LYS B 16 11.597 6.830 0.292 1.00 0.00 C ATOM 521 CD LYS B 16 12.863 6.958 1.153 1.00 0.00 C ATOM 522 CE LYS B 16 13.258 8.419 1.364 1.00 0.00 C ATOM 523 NZ LYS B 16 14.583 8.527 1.993 1.00 0.00 N ATOM 0 H LYS B 16 8.862 4.994 1.300 1.00 0.00 H new ATOM 0 HA LYS B 16 10.572 6.745 2.969 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.498 7.298 0.181 1.00 0.00 H new ATOM 0 HB3 LYS B 16 10.423 8.402 1.178 1.00 0.00 H new ATOM 0 HG2 LYS B 16 11.460 5.779 0.037 1.00 0.00 H new ATOM 0 HG3 LYS B 16 11.762 7.366 -0.643 1.00 0.00 H new ATOM 0 HD2 LYS B 16 12.695 6.483 2.120 1.00 0.00 H new ATOM 0 HD3 LYS B 16 13.684 6.425 0.674 1.00 0.00 H new ATOM 0 HE2 LYS B 16 13.264 8.939 0.406 1.00 0.00 H new ATOM 0 HE3 LYS B 16 12.514 8.913 1.990 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 14.824 9.530 2.124 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 14.568 8.051 2.918 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 15.295 8.076 1.383 1.00 0.00 H new HETATM 537 N NH2 B 17 8.488 8.364 3.263 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.619 0.551 1.907 1.00 0.00 ZN