USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 -24:sc= 1.11 USER MOD Set 1.2: B 15 GLN : amide:sc= 0.939 K(o=2,f=-0.45) 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= 1.19 K(o=1.2,f=-3.5!) USER MOD Single : A 15 GLN : amide:sc= 0.798 K(o=0.8,f=-2.1!) USER MOD Single : A 16 LYS NZ :NH3+ -168:sc= 0.553 (180deg=0.464) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 13 HIS : no HD1:sc= 0.116 K(o=0.12,f=-1.8!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -12.451 -4.136 -2.132 1.00 0.00 C HETATM 2 O ACE A 0 -13.066 -5.172 -2.360 1.00 0.00 O HETATM 3 CH3 ACE A 0 -10.934 -4.160 -2.134 1.00 0.00 C HETATM 0 H1 ACE A 0 -10.560 -3.474 -2.894 1.00 0.00 H new HETATM 0 H2 ACE A 0 -10.564 -3.854 -1.155 1.00 0.00 H new HETATM 0 H3 ACE A 0 -10.586 -5.169 -2.354 1.00 0.00 H new ATOM 7 N ASP A 1 -13.047 -2.966 -1.878 1.00 0.00 N ATOM 8 CA ASP A 1 -14.494 -2.759 -1.870 1.00 0.00 C ATOM 9 C ASP A 1 -14.801 -1.276 -2.059 1.00 0.00 C ATOM 10 O ASP A 1 -14.032 -0.425 -1.615 1.00 0.00 O ATOM 11 CB ASP A 1 -15.105 -3.240 -0.546 1.00 0.00 C ATOM 12 CG ASP A 1 -16.572 -3.611 -0.688 1.00 0.00 C ATOM 13 OD1 ASP A 1 -17.377 -2.697 -0.954 1.00 0.00 O ATOM 14 OD2 ASP A 1 -16.876 -4.806 -0.517 1.00 0.00 O ATOM 0 H ASP A 1 -12.521 -2.118 -1.667 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.929 -3.335 -2.687 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.548 -4.104 -0.184 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.002 -2.457 0.205 1.00 0.00 H new ATOM 19 N ALA A 2 -15.950 -0.981 -2.681 1.00 0.00 N ATOM 20 CA ALA A 2 -16.455 0.367 -2.856 1.00 0.00 C ATOM 21 C ALA A 2 -16.585 1.092 -1.521 1.00 0.00 C ATOM 22 O ALA A 2 -16.146 2.232 -1.408 1.00 0.00 O ATOM 23 CB ALA A 2 -17.816 0.322 -3.559 1.00 0.00 C ATOM 0 H ALA A 2 -16.559 -1.695 -3.081 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.742 0.918 -3.469 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.192 1.337 -3.689 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.706 -0.152 -4.535 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.519 -0.251 -2.954 1.00 0.00 H new ATOM 29 N GLU A 3 -17.135 0.417 -0.505 1.00 0.00 N ATOM 30 CA GLU A 3 -17.384 1.007 0.800 1.00 0.00 C ATOM 31 C GLU A 3 -16.118 1.297 1.599 1.00 0.00 C ATOM 32 O GLU A 3 -16.223 1.942 2.633 1.00 0.00 O ATOM 33 CB GLU A 3 -18.331 0.122 1.605 1.00 0.00 C ATOM 34 CG GLU A 3 -17.641 -1.146 2.108 1.00 0.00 C ATOM 35 CD GLU A 3 -18.542 -1.887 3.065 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.635 -1.418 4.220 1.00 0.00 O ATOM 37 OE2 GLU A 3 -19.142 -2.887 2.662 1.00 0.00 O ATOM 0 H GLU A 3 -17.419 -0.560 -0.574 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.848 1.976 0.613 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -18.719 0.685 2.454 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -19.186 -0.151 0.986 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -17.387 -1.789 1.265 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -16.706 -0.887 2.605 1.00 0.00 H new ATOM 44 N PHE A 4 -14.954 0.817 1.154 1.00 0.00 N ATOM 45 CA PHE A 4 -13.660 1.190 1.706 1.00 0.00 C ATOM 46 C PHE A 4 -12.913 2.146 0.786 1.00 0.00 C ATOM 47 O PHE A 4 -12.095 2.919 1.269 1.00 0.00 O ATOM 48 CB PHE A 4 -12.841 -0.071 1.968 1.00 0.00 C ATOM 49 CG PHE A 4 -13.560 -1.093 2.827 1.00 0.00 C ATOM 50 CD1 PHE A 4 -14.208 -0.705 4.014 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.614 -2.434 2.410 1.00 0.00 C ATOM 52 CE1 PHE A 4 -14.933 -1.649 4.759 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.349 -3.375 3.150 1.00 0.00 C ATOM 54 CZ PHE A 4 -15.009 -2.984 4.327 1.00 0.00 C ATOM 0 H PHE A 4 -14.889 0.148 0.387 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.820 1.717 2.647 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.580 -0.529 1.014 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.906 0.207 2.455 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -14.148 0.319 4.352 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -13.089 -2.742 1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.434 -1.348 5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -14.407 -4.400 2.814 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.573 -3.707 4.898 1.00 0.00 H new ATOM 64 N ARG A 5 -13.234 2.161 -0.512 1.00 0.00 N ATOM 65 CA ARG A 5 -12.797 3.173 -1.462 1.00 0.00 C ATOM 66 C ARG A 5 -13.593 4.476 -1.264 1.00 0.00 C ATOM 67 O ARG A 5 -14.025 5.095 -2.229 1.00 0.00 O ATOM 68 CB ARG A 5 -12.885 2.595 -2.884 1.00 0.00 C ATOM 69 CG ARG A 5 -11.787 1.568 -3.214 1.00 0.00 C ATOM 70 CD ARG A 5 -10.353 2.097 -3.071 1.00 0.00 C ATOM 71 NE ARG A 5 -10.179 3.403 -3.713 1.00 0.00 N ATOM 72 CZ ARG A 5 -9.096 3.824 -4.376 1.00 0.00 C ATOM 73 NH1 ARG A 5 -8.014 3.061 -4.527 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.100 5.042 -4.910 1.00 0.00 N ATOM 0 H ARG A 5 -13.823 1.445 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.754 3.441 -1.291 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.859 2.124 -3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.829 3.414 -3.602 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.908 0.704 -2.561 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.931 1.218 -4.236 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.101 2.177 -2.014 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.658 1.382 -3.511 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.961 4.055 -3.648 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -7.993 2.121 -4.130 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.207 3.416 -5.039 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.921 5.640 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.282 5.379 -5.419 1.00 0.00 H new ATOM 88 N ARG A 6 -13.770 4.882 0.001 1.00 0.00 N ATOM 89 CA ARG A 6 -14.282 6.156 0.485 1.00 0.00 C ATOM 90 C ARG A 6 -13.148 7.180 0.593 1.00 0.00 C ATOM 91 O ARG A 6 -11.979 6.819 0.473 1.00 0.00 O ATOM 92 CB ARG A 6 -14.861 5.940 1.892 1.00 0.00 C ATOM 93 CG ARG A 6 -16.028 4.957 1.955 1.00 0.00 C ATOM 94 CD ARG A 6 -17.249 5.356 1.130 1.00 0.00 C ATOM 95 NE ARG A 6 -17.213 4.721 -0.192 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.705 5.222 -1.333 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.348 6.387 -1.393 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.548 4.535 -2.457 1.00 0.00 N ATOM 0 H ARG A 6 -13.534 4.264 0.777 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.039 6.524 -0.207 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.066 5.583 2.547 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.191 6.901 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.681 3.981 1.615 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.332 4.843 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.159 5.064 1.654 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.279 6.440 1.017 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.768 3.805 -0.248 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.483 6.939 -0.546 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -18.705 6.727 -2.286 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.059 3.640 -2.444 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -17.916 4.902 -3.335 1.00 0.00 H new ATOM 112 N ASP A 7 -13.472 8.437 0.925 1.00 0.00 N ATOM 113 CA ASP A 7 -12.476 9.451 1.292 1.00 0.00 C ATOM 114 C ASP A 7 -11.781 9.152 2.622 1.00 0.00 C ATOM 115 O ASP A 7 -10.784 9.796 2.942 1.00 0.00 O ATOM 116 CB ASP A 7 -13.151 10.815 1.416 1.00 0.00 C ATOM 117 CG ASP A 7 -13.753 11.289 0.108 1.00 0.00 C ATOM 118 OD1 ASP A 7 -13.157 11.003 -0.957 1.00 0.00 O ATOM 119 OD2 ASP A 7 -14.795 11.947 0.169 1.00 0.00 O ATOM 0 H ASP A 7 -14.433 8.779 0.946 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.725 9.443 0.502 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -13.933 10.762 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.421 11.547 1.762 1.00 0.00 H new ATOM 124 N SER A 8 -12.324 8.195 3.380 1.00 0.00 N ATOM 125 CA SER A 8 -12.042 7.913 4.773 1.00 0.00 C ATOM 126 C SER A 8 -10.600 7.527 5.101 1.00 0.00 C ATOM 127 O SER A 8 -10.304 7.444 6.286 1.00 0.00 O ATOM 128 CB SER A 8 -12.972 6.781 5.219 1.00 0.00 C ATOM 129 OG SER A 8 -14.319 7.141 5.010 1.00 0.00 O ATOM 0 H SER A 8 -13.022 7.556 2.999 1.00 0.00 H new ATOM 0 HA SER A 8 -12.208 8.848 5.308 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.741 5.872 4.663 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.807 6.560 6.274 1.00 0.00 H new ATOM 0 HG SER A 8 -14.902 6.408 5.298 1.00 0.00 H new ATOM 135 N GLY A 9 -9.714 7.285 4.124 1.00 0.00 N ATOM 136 CA GLY A 9 -8.325 6.940 4.355 1.00 0.00 C ATOM 137 C GLY A 9 -7.507 7.506 3.196 1.00 0.00 C ATOM 138 O GLY A 9 -7.548 8.711 2.989 1.00 0.00 O ATOM 0 H GLY A 9 -9.959 7.327 3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.981 7.353 5.303 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.205 5.858 4.416 1.00 0.00 H new ATOM 142 N TYR A 10 -6.784 6.708 2.402 1.00 0.00 N ATOM 143 CA TYR A 10 -6.743 5.265 2.429 1.00 0.00 C ATOM 144 C TYR A 10 -5.596 4.722 1.590 1.00 0.00 C ATOM 145 O TYR A 10 -5.220 5.293 0.566 1.00 0.00 O ATOM 146 CB TYR A 10 -8.058 4.700 1.880 1.00 0.00 C ATOM 147 CG TYR A 10 -8.841 3.871 2.869 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.229 2.804 3.550 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.199 4.154 3.081 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.984 1.998 4.412 1.00 0.00 C ATOM 151 CE2 TYR A 10 -10.963 3.333 3.924 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.363 2.236 4.577 1.00 0.00 C ATOM 153 OH TYR A 10 -11.102 1.421 5.383 1.00 0.00 O ATOM 0 H TYR A 10 -6.175 7.092 1.679 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.595 4.959 3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.682 5.527 1.543 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.839 4.089 1.004 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.177 2.606 3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.656 5.004 2.595 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.508 1.192 4.951 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.012 3.541 4.073 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.034 1.724 5.388 1.00 0.00 H new ATOM 163 N GLU A 11 -5.166 3.528 1.993 1.00 0.00 N ATOM 164 CA GLU A 11 -4.654 2.502 1.116 1.00 0.00 C ATOM 165 C GLU A 11 -5.447 1.224 1.451 1.00 0.00 C ATOM 166 O GLU A 11 -5.043 0.443 2.314 1.00 0.00 O ATOM 167 CB GLU A 11 -3.145 2.356 1.354 1.00 0.00 C ATOM 168 CG GLU A 11 -2.536 1.378 0.345 1.00 0.00 C ATOM 169 CD GLU A 11 -1.216 0.773 0.795 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.425 1.453 1.467 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.004 -0.409 0.490 1.00 0.00 O ATOM 0 H GLU A 11 -5.169 3.249 2.974 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.777 2.733 0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.661 3.328 1.265 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.963 2.001 2.369 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.248 0.574 0.157 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.383 1.896 -0.602 1.00 0.00 H new ATOM 178 N VAL A 12 -6.594 1.028 0.784 1.00 0.00 N ATOM 179 CA VAL A 12 -7.534 -0.079 0.993 1.00 0.00 C ATOM 180 C VAL A 12 -6.897 -1.447 0.747 1.00 0.00 C ATOM 181 O VAL A 12 -7.453 -2.447 1.178 1.00 0.00 O ATOM 182 CB VAL A 12 -8.791 0.119 0.114 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.792 -1.053 0.105 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.571 1.325 0.627 1.00 0.00 C ATOM 0 H VAL A 12 -6.904 1.667 0.052 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.828 -0.064 2.042 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.399 0.229 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.634 -0.807 -0.542 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.298 -1.951 -0.267 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -10.153 -1.231 1.118 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.459 1.472 0.013 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.869 1.152 1.661 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.942 2.214 0.574 1.00 0.00 H new ATOM 194 N HIS A 13 -5.717 -1.516 0.128 1.00 0.00 N ATOM 195 CA HIS A 13 -4.960 -2.747 0.017 1.00 0.00 C ATOM 196 C HIS A 13 -4.573 -3.325 1.390 1.00 0.00 C ATOM 197 O HIS A 13 -4.324 -4.522 1.454 1.00 0.00 O ATOM 198 CB HIS A 13 -3.765 -2.496 -0.913 1.00 0.00 C ATOM 199 CG HIS A 13 -2.587 -3.419 -0.760 1.00 0.00 C ATOM 200 ND1 HIS A 13 -1.395 -3.077 -0.178 1.00 0.00 N ATOM 201 CD2 HIS A 13 -2.458 -4.706 -1.202 1.00 0.00 C ATOM 202 CE1 HIS A 13 -0.557 -4.108 -0.287 1.00 0.00 C ATOM 203 NE2 HIS A 13 -1.163 -5.139 -0.888 1.00 0.00 N ATOM 0 H HIS A 13 -5.265 -0.713 -0.309 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.580 -3.526 -0.426 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.116 -2.559 -1.943 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.420 -1.474 -0.756 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -1.184 -2.183 0.265 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.219 -5.286 -1.704 1.00 0.00 H new ATOM 0 HE1 HIS A 13 0.466 -4.111 0.060 1.00 0.00 H new ATOM 211 N HIS A 14 -4.599 -2.551 2.486 1.00 0.00 N ATOM 212 CA HIS A 14 -4.498 -3.086 3.847 1.00 0.00 C ATOM 213 C HIS A 14 -5.856 -3.415 4.457 1.00 0.00 C ATOM 214 O HIS A 14 -5.923 -4.289 5.313 1.00 0.00 O ATOM 215 CB HIS A 14 -3.763 -2.092 4.743 1.00 0.00 C ATOM 216 CG HIS A 14 -2.329 -2.005 4.352 1.00 0.00 C ATOM 217 ND1 HIS A 14 -1.395 -3.002 4.477 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.765 -0.997 3.632 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.291 -2.603 3.836 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.467 -1.384 3.311 1.00 0.00 N ATOM 0 H HIS A 14 -4.691 -1.536 2.450 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.940 -4.020 3.779 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -4.228 -1.109 4.665 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.845 -2.402 5.785 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.520 -3.887 4.969 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.239 -0.066 3.359 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.616 -3.183 3.753 1.00 0.00 H new ATOM 228 N GLN A 15 -6.936 -2.756 4.035 1.00 0.00 N ATOM 229 CA GLN A 15 -8.269 -3.045 4.517 1.00 0.00 C ATOM 230 C GLN A 15 -8.753 -4.385 3.977 1.00 0.00 C ATOM 231 O GLN A 15 -9.252 -5.193 4.745 1.00 0.00 O ATOM 232 CB GLN A 15 -9.195 -1.907 4.097 1.00 0.00 C ATOM 233 CG GLN A 15 -10.678 -2.129 4.407 1.00 0.00 C ATOM 234 CD GLN A 15 -11.013 -2.279 5.886 1.00 0.00 C ATOM 235 OE1 GLN A 15 -10.164 -2.145 6.755 1.00 0.00 O ATOM 236 NE2 GLN A 15 -12.275 -2.548 6.196 1.00 0.00 N ATOM 0 H GLN A 15 -6.901 -2.005 3.346 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.266 -3.120 5.604 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.869 -0.992 4.592 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.084 -1.746 3.025 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.247 -1.291 4.005 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -11.013 -3.023 3.882 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.970 -2.656 5.457 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.550 -2.646 7.173 1.00 0.00 H new ATOM 245 N LYS A 16 -8.599 -4.614 2.673 1.00 0.00 N ATOM 246 CA LYS A 16 -9.152 -5.743 1.944 1.00 0.00 C ATOM 247 C LYS A 16 -8.402 -5.908 0.618 1.00 0.00 C ATOM 248 O LYS A 16 -8.077 -4.935 -0.052 1.00 0.00 O ATOM 249 CB LYS A 16 -10.654 -5.491 1.722 1.00 0.00 C ATOM 250 CG LYS A 16 -11.295 -6.643 0.951 1.00 0.00 C ATOM 251 CD LYS A 16 -12.772 -6.397 0.681 1.00 0.00 C ATOM 252 CE LYS A 16 -13.285 -7.460 -0.289 1.00 0.00 C ATOM 253 NZ LYS A 16 -14.592 -7.083 -0.840 1.00 0.00 N ATOM 0 H LYS A 16 -8.061 -3.987 2.075 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.034 -6.668 2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -11.152 -5.371 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.793 -4.560 1.173 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.772 -6.781 0.005 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -11.179 -7.567 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -13.336 -6.434 1.613 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -12.917 -5.402 0.260 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.569 -7.593 -1.100 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -13.366 -8.418 0.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -15.011 -7.899 -1.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -15.221 -6.783 -0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.472 -6.299 -1.513 1.00 0.00 H new HETATM 267 N NH2 A 17 -8.152 -7.147 0.205 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 8.260 4.988 -8.822 1.00 0.00 C HETATM 272 O ACE B 0 7.514 4.365 -9.572 1.00 0.00 O HETATM 273 CH3 ACE B 0 7.731 5.550 -7.520 1.00 0.00 C HETATM 0 H1 ACE B 0 8.284 5.119 -6.686 1.00 0.00 H new HETATM 0 H2 ACE B 0 7.853 6.633 -7.515 1.00 0.00 H new HETATM 0 H3 ACE B 0 6.674 5.304 -7.420 1.00 0.00 H new ATOM 277 N ASP B 1 9.542 5.235 -9.088 1.00 0.00 N ATOM 278 CA ASP B 1 10.184 4.946 -10.358 1.00 0.00 C ATOM 279 C ASP B 1 10.987 3.647 -10.308 1.00 0.00 C ATOM 280 O ASP B 1 11.445 3.245 -9.241 1.00 0.00 O ATOM 281 CB ASP B 1 11.072 6.131 -10.723 1.00 0.00 C ATOM 282 CG ASP B 1 11.232 6.198 -12.224 1.00 0.00 C ATOM 283 OD1 ASP B 1 10.299 6.737 -12.861 1.00 0.00 O ATOM 284 OD2 ASP B 1 12.238 5.692 -12.732 1.00 0.00 O ATOM 0 H ASP B 1 10.174 5.652 -8.405 1.00 0.00 H new ATOM 0 HA ASP B 1 9.421 4.802 -11.123 1.00 0.00 H new ATOM 0 HB2 ASP B 1 10.632 7.057 -10.352 1.00 0.00 H new ATOM 0 HB3 ASP B 1 12.047 6.028 -10.247 1.00 0.00 H new ATOM 289 N ALA B 2 11.153 3.022 -11.483 1.00 0.00 N ATOM 290 CA ALA B 2 11.567 1.636 -11.679 1.00 0.00 C ATOM 291 C ALA B 2 12.673 1.161 -10.743 1.00 0.00 C ATOM 292 O ALA B 2 12.459 0.204 -10.010 1.00 0.00 O ATOM 293 CB ALA B 2 11.992 1.455 -13.137 1.00 0.00 C ATOM 0 H ALA B 2 10.991 3.502 -12.368 1.00 0.00 H new ATOM 0 HA ALA B 2 10.706 1.014 -11.434 1.00 0.00 H new ATOM 0 HB1 ALA B 2 12.304 0.423 -13.300 1.00 0.00 H new ATOM 0 HB2 ALA B 2 11.152 1.687 -13.792 1.00 0.00 H new ATOM 0 HB3 ALA B 2 12.822 2.125 -13.360 1.00 0.00 H new ATOM 299 N GLU B 3 13.831 1.830 -10.764 1.00 0.00 N ATOM 300 CA GLU B 3 15.051 1.411 -10.085 1.00 0.00 C ATOM 301 C GLU B 3 14.867 1.103 -8.600 1.00 0.00 C ATOM 302 O GLU B 3 15.478 0.151 -8.130 1.00 0.00 O ATOM 303 CB GLU B 3 16.141 2.466 -10.289 1.00 0.00 C ATOM 304 CG GLU B 3 15.779 3.812 -9.644 1.00 0.00 C ATOM 305 CD GLU B 3 16.674 4.913 -10.167 1.00 0.00 C ATOM 306 OE1 GLU B 3 17.767 5.069 -9.598 1.00 0.00 O ATOM 307 OE2 GLU B 3 16.285 5.581 -11.142 1.00 0.00 O ATOM 0 H GLU B 3 13.943 2.707 -11.273 1.00 0.00 H new ATOM 0 HA GLU B 3 15.350 0.466 -10.540 1.00 0.00 H new ATOM 0 HB2 GLU B 3 17.078 2.103 -9.866 1.00 0.00 H new ATOM 0 HB3 GLU B 3 16.308 2.611 -11.356 1.00 0.00 H new ATOM 0 HG2 GLU B 3 14.737 4.053 -9.854 1.00 0.00 H new ATOM 0 HG3 GLU B 3 15.877 3.740 -8.561 1.00 0.00 H new ATOM 314 N PHE B 4 14.028 1.870 -7.891 1.00 0.00 N ATOM 315 CA PHE B 4 13.757 1.714 -6.466 1.00 0.00 C ATOM 316 C PHE B 4 12.353 1.179 -6.180 1.00 0.00 C ATOM 317 O PHE B 4 12.082 0.793 -5.043 1.00 0.00 O ATOM 318 CB PHE B 4 13.959 3.059 -5.778 1.00 0.00 C ATOM 319 CG PHE B 4 12.886 4.081 -6.079 1.00 0.00 C ATOM 320 CD1 PHE B 4 11.705 4.106 -5.316 1.00 0.00 C ATOM 321 CD2 PHE B 4 13.079 5.025 -7.100 1.00 0.00 C ATOM 322 CE1 PHE B 4 10.753 5.117 -5.520 1.00 0.00 C ATOM 323 CE2 PHE B 4 12.136 6.052 -7.290 1.00 0.00 C ATOM 324 CZ PHE B 4 10.990 6.111 -6.483 1.00 0.00 C ATOM 0 H PHE B 4 13.506 2.639 -8.312 1.00 0.00 H new ATOM 0 HA PHE B 4 14.453 0.972 -6.074 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.000 2.900 -4.700 1.00 0.00 H new ATOM 0 HB3 PHE B 4 14.925 3.465 -6.077 1.00 0.00 H new ATOM 0 HD1 PHE B 4 11.530 3.345 -4.570 1.00 0.00 H new ATOM 0 HD2 PHE B 4 13.948 4.963 -7.738 1.00 0.00 H new ATOM 0 HE1 PHE B 4 9.843 5.130 -4.939 1.00 0.00 H new ATOM 0 HE2 PHE B 4 12.295 6.795 -8.057 1.00 0.00 H new ATOM 0 HZ PHE B 4 10.288 6.923 -6.603 1.00 0.00 H new ATOM 334 N ARG B 5 11.477 1.142 -7.197 1.00 0.00 N ATOM 335 CA ARG B 5 10.185 0.491 -7.160 1.00 0.00 C ATOM 336 C ARG B 5 10.422 -1.010 -7.358 1.00 0.00 C ATOM 337 O ARG B 5 10.089 -1.587 -8.387 1.00 0.00 O ATOM 338 CB ARG B 5 9.260 1.156 -8.191 1.00 0.00 C ATOM 339 CG ARG B 5 7.832 0.590 -8.203 1.00 0.00 C ATOM 340 CD ARG B 5 7.172 0.510 -6.822 1.00 0.00 C ATOM 341 NE ARG B 5 6.972 1.840 -6.243 1.00 0.00 N ATOM 342 CZ ARG B 5 5.882 2.593 -6.423 1.00 0.00 C ATOM 343 NH1 ARG B 5 4.906 2.237 -7.255 1.00 0.00 N ATOM 344 NH2 ARG B 5 5.761 3.730 -5.754 1.00 0.00 N ATOM 0 H ARG B 5 11.669 1.585 -8.095 1.00 0.00 H new ATOM 0 HA ARG B 5 9.670 0.603 -6.206 1.00 0.00 H new ATOM 0 HB2 ARG B 5 9.215 2.226 -7.987 1.00 0.00 H new ATOM 0 HB3 ARG B 5 9.695 1.039 -9.184 1.00 0.00 H new ATOM 0 HG2 ARG B 5 7.214 1.210 -8.852 1.00 0.00 H new ATOM 0 HG3 ARG B 5 7.853 -0.408 -8.641 1.00 0.00 H new ATOM 0 HD2 ARG B 5 6.212 0.001 -6.906 1.00 0.00 H new ATOM 0 HD3 ARG B 5 7.793 -0.088 -6.155 1.00 0.00 H new ATOM 0 HE ARG B 5 7.718 2.219 -5.660 1.00 0.00 H new ATOM 0 HH11 ARG B 5 4.976 1.365 -7.780 1.00 0.00 H new ATOM 0 HH12 ARG B 5 4.088 2.836 -7.368 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.495 4.023 -5.109 1.00 0.00 H new ATOM 0 HH22 ARG B 5 4.934 4.312 -5.884 1.00 0.00 H new ATOM 358 N ARG B 6 11.091 -1.610 -6.370 1.00 0.00 N ATOM 359 CA ARG B 6 11.642 -2.948 -6.402 1.00 0.00 C ATOM 360 C ARG B 6 10.727 -3.929 -5.698 1.00 0.00 C ATOM 361 O ARG B 6 10.030 -3.579 -4.750 1.00 0.00 O ATOM 362 CB ARG B 6 13.030 -2.929 -5.745 1.00 0.00 C ATOM 363 CG ARG B 6 14.085 -2.160 -6.552 1.00 0.00 C ATOM 364 CD ARG B 6 14.424 -2.780 -7.914 1.00 0.00 C ATOM 365 NE ARG B 6 13.506 -2.342 -8.978 1.00 0.00 N ATOM 366 CZ ARG B 6 12.778 -3.120 -9.797 1.00 0.00 C ATOM 367 NH1 ARG B 6 12.754 -4.451 -9.688 1.00 0.00 N ATOM 368 NH2 ARG B 6 12.044 -2.546 -10.751 1.00 0.00 N ATOM 0 H ARG B 6 11.267 -1.141 -5.482 1.00 0.00 H new ATOM 0 HA ARG B 6 11.734 -3.276 -7.438 1.00 0.00 H new ATOM 0 HB2 ARG B 6 12.947 -2.482 -4.754 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.370 -3.955 -5.605 1.00 0.00 H new ATOM 0 HG2 ARG B 6 13.732 -1.141 -6.709 1.00 0.00 H new ATOM 0 HG3 ARG B 6 14.998 -2.093 -5.961 1.00 0.00 H new ATOM 0 HD2 ARG B 6 15.445 -2.513 -8.187 1.00 0.00 H new ATOM 0 HD3 ARG B 6 14.389 -3.866 -7.834 1.00 0.00 H new ATOM 0 HE ARG B 6 13.412 -1.335 -9.108 1.00 0.00 H new ATOM 0 HH11 ARG B 6 13.302 -4.913 -8.962 1.00 0.00 H new ATOM 0 HH12 ARG B 6 12.188 -5.005 -10.330 1.00 0.00 H new ATOM 0 HH21 ARG B 6 12.041 -1.531 -10.851 1.00 0.00 H new ATOM 0 HH22 ARG B 6 11.486 -3.122 -11.381 1.00 0.00 H new ATOM 382 N ASP B 7 10.763 -5.173 -6.169 1.00 0.00 N ATOM 383 CA ASP B 7 10.067 -6.312 -5.588 1.00 0.00 C ATOM 384 C ASP B 7 10.859 -6.924 -4.440 1.00 0.00 C ATOM 385 O ASP B 7 10.317 -7.749 -3.713 1.00 0.00 O ATOM 386 CB ASP B 7 9.884 -7.384 -6.664 1.00 0.00 C ATOM 387 CG ASP B 7 8.943 -6.917 -7.757 1.00 0.00 C ATOM 388 OD1 ASP B 7 9.313 -5.994 -8.501 1.00 0.00 O ATOM 389 OD2 ASP B 7 7.840 -7.502 -7.820 1.00 0.00 O ATOM 0 H ASP B 7 11.300 -5.422 -6.999 1.00 0.00 H new ATOM 0 HA ASP B 7 9.107 -5.962 -5.207 1.00 0.00 H new ATOM 0 HB2 ASP B 7 10.852 -7.635 -7.098 1.00 0.00 H new ATOM 0 HB3 ASP B 7 9.493 -8.294 -6.210 1.00 0.00 H new ATOM 394 N SER B 8 12.132 -6.543 -4.280 1.00 0.00 N ATOM 395 CA SER B 8 13.058 -7.126 -3.327 1.00 0.00 C ATOM 396 C SER B 8 12.577 -7.065 -1.872 1.00 0.00 C ATOM 397 O SER B 8 13.159 -7.752 -1.043 1.00 0.00 O ATOM 398 CB SER B 8 14.423 -6.446 -3.481 1.00 0.00 C ATOM 399 OG SER B 8 14.939 -6.697 -4.769 1.00 0.00 O ATOM 0 H SER B 8 12.551 -5.795 -4.833 1.00 0.00 H new ATOM 0 HA SER B 8 13.132 -8.189 -3.557 1.00 0.00 H new ATOM 0 HB2 SER B 8 14.325 -5.372 -3.322 1.00 0.00 H new ATOM 0 HB3 SER B 8 15.113 -6.819 -2.724 1.00 0.00 H new ATOM 0 HG SER B 8 15.811 -6.259 -4.863 1.00 0.00 H new ATOM 405 N GLY B 9 11.521 -6.294 -1.567 1.00 0.00 N ATOM 406 CA GLY B 9 10.781 -6.284 -0.320 1.00 0.00 C ATOM 407 C GLY B 9 9.415 -6.904 -0.619 1.00 0.00 C ATOM 408 O GLY B 9 9.340 -8.115 -0.752 1.00 0.00 O ATOM 0 H GLY B 9 11.147 -5.622 -2.236 1.00 0.00 H new ATOM 0 HA2 GLY B 9 11.306 -6.854 0.447 1.00 0.00 H new ATOM 0 HA3 GLY B 9 10.671 -5.267 0.057 1.00 0.00 H new ATOM 412 N TYR B 10 8.320 -6.152 -0.776 1.00 0.00 N ATOM 413 CA TYR B 10 8.210 -4.713 -0.704 1.00 0.00 C ATOM 414 C TYR B 10 6.747 -4.270 -0.746 1.00 0.00 C ATOM 415 O TYR B 10 5.882 -4.989 -1.239 1.00 0.00 O ATOM 416 CB TYR B 10 8.950 -4.072 -1.888 1.00 0.00 C ATOM 417 CG TYR B 10 10.059 -3.138 -1.472 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.834 -2.182 -0.466 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.323 -3.230 -2.077 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.865 -1.335 -0.048 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.359 -2.387 -1.669 1.00 0.00 C ATOM 422 CZ TYR B 10 12.141 -1.455 -0.636 1.00 0.00 C ATOM 423 OH TYR B 10 13.177 -0.712 -0.176 1.00 0.00 O ATOM 0 H TYR B 10 7.417 -6.584 -0.973 1.00 0.00 H new ATOM 0 HA TYR B 10 8.653 -4.392 0.239 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.366 -4.860 -2.515 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.234 -3.523 -2.499 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.857 -2.101 -0.013 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.494 -3.954 -2.860 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.686 -0.595 0.718 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.326 -2.450 -2.145 1.00 0.00 H new ATOM 0 HH TYR B 10 12.832 0.093 0.265 1.00 0.00 H new ATOM 433 N GLU B 11 6.521 -3.024 -0.326 1.00 0.00 N ATOM 434 CA GLU B 11 5.408 -2.199 -0.734 1.00 0.00 C ATOM 435 C GLU B 11 5.894 -0.740 -0.710 1.00 0.00 C ATOM 436 O GLU B 11 5.655 -0.007 0.247 1.00 0.00 O ATOM 437 CB GLU B 11 4.206 -2.450 0.178 1.00 0.00 C ATOM 438 CG GLU B 11 2.937 -1.968 -0.532 1.00 0.00 C ATOM 439 CD GLU B 11 1.949 -1.312 0.407 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.357 -2.029 1.232 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.803 -0.080 0.305 1.00 0.00 O ATOM 0 H GLU B 11 7.140 -2.553 0.334 1.00 0.00 H new ATOM 0 HA GLU B 11 5.069 -2.439 -1.742 1.00 0.00 H new ATOM 0 HB2 GLU B 11 4.126 -3.511 0.414 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.333 -1.922 1.123 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.211 -1.261 -1.315 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.457 -2.815 -1.022 1.00 0.00 H new ATOM 448 N VAL B 12 6.647 -0.357 -1.748 1.00 0.00 N ATOM 449 CA VAL B 12 7.517 0.820 -1.832 1.00 0.00 C ATOM 450 C VAL B 12 6.820 2.161 -1.528 1.00 0.00 C ATOM 451 O VAL B 12 7.503 3.125 -1.185 1.00 0.00 O ATOM 452 CB VAL B 12 8.212 0.814 -3.212 1.00 0.00 C ATOM 453 CG1 VAL B 12 8.990 2.096 -3.540 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.209 -0.346 -3.308 1.00 0.00 C ATOM 0 H VAL B 12 6.665 -0.900 -2.611 1.00 0.00 H new ATOM 0 HA VAL B 12 8.259 0.741 -1.037 1.00 0.00 H new ATOM 0 HB VAL B 12 7.393 0.719 -3.926 1.00 0.00 H new ATOM 0 HG11 VAL B 12 9.445 2.003 -4.526 1.00 0.00 H new ATOM 0 HG12 VAL B 12 8.309 2.947 -3.533 1.00 0.00 H new ATOM 0 HG13 VAL B 12 9.770 2.249 -2.794 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.688 -0.334 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.967 -0.240 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.682 -1.291 -3.174 1.00 0.00 H new ATOM 464 N HIS B 13 5.484 2.238 -1.587 1.00 0.00 N ATOM 465 CA HIS B 13 4.754 3.437 -1.199 1.00 0.00 C ATOM 466 C HIS B 13 4.869 3.775 0.298 1.00 0.00 C ATOM 467 O HIS B 13 4.493 4.880 0.675 1.00 0.00 O ATOM 468 CB HIS B 13 3.272 3.346 -1.593 1.00 0.00 C ATOM 469 CG HIS B 13 2.988 3.572 -3.052 1.00 0.00 C ATOM 470 ND1 HIS B 13 2.120 2.846 -3.833 1.00 0.00 N ATOM 471 CD2 HIS B 13 3.442 4.610 -3.818 1.00 0.00 C ATOM 472 CE1 HIS B 13 2.079 3.415 -5.044 1.00 0.00 C ATOM 473 NE2 HIS B 13 2.870 4.496 -5.086 1.00 0.00 N ATOM 0 H HIS B 13 4.888 1.473 -1.904 1.00 0.00 H new ATOM 0 HA HIS B 13 5.230 4.248 -1.750 1.00 0.00 H new ATOM 0 HB2 HIS B 13 2.897 2.361 -1.313 1.00 0.00 H new ATOM 0 HB3 HIS B 13 2.711 4.078 -1.011 1.00 0.00 H new ATOM 0 HD2 HIS B 13 4.124 5.383 -3.498 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.489 3.053 -5.873 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.023 5.112 -5.884 1.00 0.00 H new ATOM 481 N HIS B 14 5.387 2.871 1.146 1.00 0.00 N ATOM 482 CA HIS B 14 5.652 3.157 2.555 1.00 0.00 C ATOM 483 C HIS B 14 7.042 3.742 2.809 1.00 0.00 C ATOM 484 O HIS B 14 7.282 4.117 3.952 1.00 0.00 O ATOM 485 CB HIS B 14 5.452 1.905 3.418 1.00 0.00 C ATOM 486 CG HIS B 14 4.004 1.552 3.558 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.126 1.986 4.519 1.00 0.00 N ATOM 488 CD2 HIS B 14 3.290 0.817 2.668 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.908 1.520 4.209 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.957 0.808 3.076 1.00 0.00 N ATOM 0 H HIS B 14 5.632 1.921 0.867 1.00 0.00 H new ATOM 0 HA HIS B 14 4.928 3.920 2.840 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.989 1.067 2.973 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.883 2.071 4.405 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.359 2.562 5.328 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.687 0.323 1.793 1.00 0.00 H new ATOM 0 HE1 HIS B 14 1.015 1.694 4.790 1.00 0.00 H new ATOM 498 N GLN B 15 7.943 3.849 1.818 1.00 0.00 N ATOM 499 CA GLN B 15 9.215 4.546 1.980 1.00 0.00 C ATOM 500 C GLN B 15 9.242 5.892 1.261 1.00 0.00 C ATOM 501 O GLN B 15 8.482 6.122 0.328 1.00 0.00 O ATOM 502 CB GLN B 15 10.408 3.663 1.608 1.00 0.00 C ATOM 503 CG GLN B 15 10.500 3.187 0.156 1.00 0.00 C ATOM 504 CD GLN B 15 11.780 2.390 -0.084 1.00 0.00 C ATOM 505 OE1 GLN B 15 12.297 1.740 0.819 1.00 0.00 O ATOM 506 NE2 GLN B 15 12.314 2.433 -1.300 1.00 0.00 N ATOM 0 H GLN B 15 7.804 3.454 0.888 1.00 0.00 H new ATOM 0 HA GLN B 15 9.311 4.768 3.043 1.00 0.00 H new ATOM 0 HB2 GLN B 15 11.320 4.212 1.842 1.00 0.00 H new ATOM 0 HB3 GLN B 15 10.391 2.783 2.251 1.00 0.00 H new ATOM 0 HG2 GLN B 15 9.634 2.570 -0.083 1.00 0.00 H new ATOM 0 HG3 GLN B 15 10.473 4.047 -0.514 1.00 0.00 H new ATOM 0 HE21 GLN B 15 11.866 2.980 -2.035 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.172 1.919 -1.499 1.00 0.00 H new ATOM 515 N LYS B 16 10.126 6.773 1.744 1.00 0.00 N ATOM 516 CA LYS B 16 10.365 8.160 1.341 1.00 0.00 C ATOM 517 C LYS B 16 9.297 9.116 1.891 1.00 0.00 C ATOM 518 O LYS B 16 9.628 10.136 2.484 1.00 0.00 O ATOM 519 CB LYS B 16 10.490 8.319 -0.184 1.00 0.00 C ATOM 520 CG LYS B 16 11.376 9.529 -0.526 1.00 0.00 C ATOM 521 CD LYS B 16 12.861 9.163 -0.574 1.00 0.00 C ATOM 522 CE LYS B 16 13.132 8.361 -1.846 1.00 0.00 C ATOM 523 NZ LYS B 16 14.533 7.947 -1.941 1.00 0.00 N ATOM 0 H LYS B 16 10.753 6.503 2.502 1.00 0.00 H new ATOM 0 HA LYS B 16 11.324 8.433 1.782 1.00 0.00 H new ATOM 0 HB2 LYS B 16 10.917 7.414 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS B 16 9.501 8.448 -0.625 1.00 0.00 H new ATOM 0 HG2 LYS B 16 11.073 9.938 -1.490 1.00 0.00 H new ATOM 0 HG3 LYS B 16 11.220 10.312 0.216 1.00 0.00 H new ATOM 0 HD2 LYS B 16 13.472 10.065 -0.560 1.00 0.00 H new ATOM 0 HD3 LYS B 16 13.134 8.579 0.305 1.00 0.00 H new ATOM 0 HE2 LYS B 16 12.491 7.480 -1.863 1.00 0.00 H new ATOM 0 HE3 LYS B 16 12.871 8.962 -2.717 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 14.676 7.406 -2.817 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 15.144 8.789 -1.950 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 14.775 7.352 -1.123 1.00 0.00 H new HETATM 537 N NH2 B 17 8.012 8.819 1.709 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.583 -0.246 1.945 1.00 0.00 ZN