USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=5 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 Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.0059 USER MOD Single : A 13 HIS : no HE2:sc= 0.502 K(o=0.5,f=-3.4!) USER MOD Single : A 15 GLN : amide:sc= 0.731 K(o=0.73,f=-4.1!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot 38:sc= 0.824 USER MOD Single : B 10 TYR OH : rot -157:sc= 1.19 USER MOD Single : B 13 HIS : no HD1:sc=-0.00419 X(o=-0.0042,f=0) USER MOD Single : B 15 GLN : amide:sc= 0.467 K(o=0.47,f=-4.2!) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.357 -6.484 0.071 1.00 0.00 C HETATM 2 O ACE A 0 -11.557 -7.672 -0.155 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.936 -5.960 0.178 1.00 0.00 C HETATM 0 H1 ACE A 0 -9.772 -5.196 -0.582 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.781 -5.527 1.166 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.234 -6.780 0.027 1.00 0.00 H new ATOM 7 N ASP A 1 -12.339 -5.593 0.228 1.00 0.00 N ATOM 8 CA ASP A 1 -13.761 -5.922 0.196 1.00 0.00 C ATOM 9 C ASP A 1 -14.598 -4.648 0.074 1.00 0.00 C ATOM 10 O ASP A 1 -14.100 -3.568 0.380 1.00 0.00 O ATOM 11 CB ASP A 1 -14.166 -6.748 1.433 1.00 0.00 C ATOM 12 CG ASP A 1 -15.101 -7.875 1.025 1.00 0.00 C ATOM 13 OD1 ASP A 1 -16.212 -7.557 0.569 1.00 0.00 O ATOM 14 OD2 ASP A 1 -14.690 -9.048 1.125 1.00 0.00 O ATOM 0 H ASP A 1 -12.161 -4.601 0.384 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.954 -6.538 -0.682 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.277 -7.158 1.913 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.656 -6.105 2.165 1.00 0.00 H new ATOM 19 N ALA A 2 -15.860 -4.780 -0.361 1.00 0.00 N ATOM 20 CA ALA A 2 -16.752 -3.669 -0.684 1.00 0.00 C ATOM 21 C ALA A 2 -16.893 -2.661 0.456 1.00 0.00 C ATOM 22 O ALA A 2 -16.795 -1.462 0.220 1.00 0.00 O ATOM 23 CB ALA A 2 -18.134 -4.219 -1.056 1.00 0.00 C ATOM 0 H ALA A 2 -16.296 -5.692 -0.500 1.00 0.00 H new ATOM 0 HA ALA A 2 -16.308 -3.136 -1.524 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.802 -3.392 -1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -18.043 -4.877 -1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.541 -4.780 -0.215 1.00 0.00 H new ATOM 29 N GLU A 3 -17.081 -3.151 1.686 1.00 0.00 N ATOM 30 CA GLU A 3 -17.206 -2.353 2.902 1.00 0.00 C ATOM 31 C GLU A 3 -15.944 -1.559 3.236 1.00 0.00 C ATOM 32 O GLU A 3 -16.032 -0.632 4.030 1.00 0.00 O ATOM 33 CB GLU A 3 -17.558 -3.284 4.066 1.00 0.00 C ATOM 34 CG GLU A 3 -16.388 -4.220 4.398 1.00 0.00 C ATOM 35 CD GLU A 3 -16.848 -5.372 5.266 1.00 0.00 C ATOM 36 OE1 GLU A 3 -17.399 -6.317 4.721 1.00 0.00 O ATOM 37 OE2 GLU A 3 -16.624 -5.278 6.511 1.00 0.00 O ATOM 0 H GLU A 3 -17.152 -4.153 1.864 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.994 -1.619 2.734 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.815 -2.692 4.944 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.438 -3.874 3.811 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.952 -4.605 3.476 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.605 -3.662 4.912 1.00 0.00 H new ATOM 44 N PHE A 4 -14.794 -1.917 2.657 1.00 0.00 N ATOM 45 CA PHE A 4 -13.533 -1.205 2.798 1.00 0.00 C ATOM 46 C PHE A 4 -13.206 -0.355 1.580 1.00 0.00 C ATOM 47 O PHE A 4 -12.410 0.562 1.730 1.00 0.00 O ATOM 48 CB PHE A 4 -12.397 -2.195 3.050 1.00 0.00 C ATOM 49 CG PHE A 4 -12.682 -3.200 4.140 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.015 -2.778 5.440 1.00 0.00 C ATOM 51 CD2 PHE A 4 -12.661 -4.566 3.831 1.00 0.00 C ATOM 52 CE1 PHE A 4 -13.286 -3.727 6.439 1.00 0.00 C ATOM 53 CE2 PHE A 4 -12.941 -5.516 4.821 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.240 -5.095 6.127 1.00 0.00 C ATOM 0 H PHE A 4 -14.719 -2.739 2.058 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.640 -0.533 3.649 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.185 -2.730 2.124 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.497 -1.639 3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.062 -1.724 5.670 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.428 -4.887 2.827 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.528 -3.406 7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.927 -6.569 4.581 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.436 -5.828 6.896 1.00 0.00 H new ATOM 64 N ARG A 5 -13.827 -0.593 0.413 1.00 0.00 N ATOM 65 CA ARG A 5 -13.664 0.228 -0.788 1.00 0.00 C ATOM 66 C ARG A 5 -14.377 1.586 -0.661 1.00 0.00 C ATOM 67 O ARG A 5 -14.964 2.096 -1.613 1.00 0.00 O ATOM 68 CB ARG A 5 -14.129 -0.541 -2.036 1.00 0.00 C ATOM 69 CG ARG A 5 -13.372 -1.827 -2.407 1.00 0.00 C ATOM 70 CD ARG A 5 -11.858 -1.763 -2.180 1.00 0.00 C ATOM 71 NE ARG A 5 -11.260 -0.636 -2.905 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.041 -0.587 -3.453 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.218 -1.634 -3.442 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.636 0.541 -4.030 1.00 0.00 N ATOM 0 H ARG A 5 -14.467 -1.376 0.280 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.601 0.444 -0.899 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.179 -0.798 -1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.075 0.137 -2.887 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.779 -2.654 -1.825 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.560 -2.054 -3.457 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.651 -1.664 -1.114 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.399 -2.695 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.836 0.200 -3.001 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.511 -2.508 -3.006 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.295 -1.561 -3.870 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.252 1.353 -4.050 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.709 0.594 -4.452 1.00 0.00 H new ATOM 88 N ARG A 6 -14.338 2.157 0.543 1.00 0.00 N ATOM 89 CA ARG A 6 -14.912 3.418 0.929 1.00 0.00 C ATOM 90 C ARG A 6 -13.984 4.567 0.552 1.00 0.00 C ATOM 91 O ARG A 6 -12.803 4.391 0.245 1.00 0.00 O ATOM 92 CB ARG A 6 -15.169 3.422 2.442 1.00 0.00 C ATOM 93 CG ARG A 6 -15.942 2.206 2.964 1.00 0.00 C ATOM 94 CD ARG A 6 -17.342 2.011 2.376 1.00 0.00 C ATOM 95 NE ARG A 6 -17.326 1.304 1.091 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.931 1.696 -0.040 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.661 2.813 -0.111 1.00 0.00 N ATOM 98 NH2 ARG A 6 -17.806 0.942 -1.131 1.00 0.00 N ATOM 0 H ARG A 6 -13.864 1.704 1.324 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.856 3.553 0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.211 3.476 2.959 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.722 4.325 2.700 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.355 1.310 2.762 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.031 2.292 4.047 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -17.954 1.453 3.085 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.814 2.984 2.244 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.804 0.429 1.054 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.774 3.402 0.714 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.105 3.077 -0.990 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.257 0.083 -1.097 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.259 1.224 -2.000 1.00 0.00 H new ATOM 112 N ASP A 7 -14.556 5.761 0.635 1.00 0.00 N ATOM 113 CA ASP A 7 -13.903 7.023 0.387 1.00 0.00 C ATOM 114 C ASP A 7 -13.021 7.457 1.560 1.00 0.00 C ATOM 115 O ASP A 7 -12.003 8.103 1.346 1.00 0.00 O ATOM 116 CB ASP A 7 -15.021 8.042 0.173 1.00 0.00 C ATOM 117 CG ASP A 7 -14.461 9.429 -0.052 1.00 0.00 C ATOM 118 OD1 ASP A 7 -13.945 9.631 -1.224 1.00 0.00 O ATOM 119 OD2 ASP A 7 -14.488 10.229 0.837 1.00 0.00 O ATOM 0 H ASP A 7 -15.537 5.872 0.890 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.244 6.941 -0.478 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -15.626 7.748 -0.685 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.681 8.050 1.041 1.00 0.00 H new ATOM 124 N SER A 8 -13.426 7.143 2.795 1.00 0.00 N ATOM 125 CA SER A 8 -12.945 7.831 3.985 1.00 0.00 C ATOM 126 C SER A 8 -11.579 7.349 4.489 1.00 0.00 C ATOM 127 O SER A 8 -11.198 7.718 5.595 1.00 0.00 O ATOM 128 CB SER A 8 -13.989 7.710 5.098 1.00 0.00 C ATOM 129 OG SER A 8 -15.292 8.009 4.650 1.00 0.00 O ATOM 0 H SER A 8 -14.098 6.402 2.992 1.00 0.00 H new ATOM 0 HA SER A 8 -12.799 8.872 3.698 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.970 6.697 5.501 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.725 8.383 5.914 1.00 0.00 H new ATOM 0 HG SER A 8 -15.923 7.917 5.394 1.00 0.00 H new ATOM 135 N GLY A 9 -10.843 6.531 3.728 1.00 0.00 N ATOM 136 CA GLY A 9 -9.472 6.175 4.025 1.00 0.00 C ATOM 137 C GLY A 9 -8.638 6.731 2.877 1.00 0.00 C ATOM 138 O GLY A 9 -8.711 7.926 2.616 1.00 0.00 O ATOM 0 H GLY A 9 -11.199 6.096 2.877 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.156 6.599 4.978 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.357 5.094 4.103 1.00 0.00 H new ATOM 142 N TYR A 10 -7.869 5.927 2.142 1.00 0.00 N ATOM 143 CA TYR A 10 -7.703 4.502 2.269 1.00 0.00 C ATOM 144 C TYR A 10 -6.514 4.026 1.448 1.00 0.00 C ATOM 145 O TYR A 10 -6.196 4.560 0.387 1.00 0.00 O ATOM 146 CB TYR A 10 -8.965 3.774 1.784 1.00 0.00 C ATOM 147 CG TYR A 10 -9.581 2.863 2.818 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.798 1.905 3.489 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.950 2.977 3.106 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.383 1.017 4.397 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.543 2.099 4.023 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.770 1.088 4.634 1.00 0.00 C ATOM 153 OH TYR A 10 -11.353 0.198 5.478 1.00 0.00 O ATOM 0 H TYR A 10 -7.303 6.301 1.380 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.530 4.276 3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.705 4.514 1.479 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.717 3.188 0.899 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.736 1.855 3.301 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.544 3.739 2.623 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.778 0.285 4.911 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.592 2.196 4.262 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.314 0.382 5.534 1.00 0.00 H new ATOM 163 N GLU A 11 -5.945 2.924 1.924 1.00 0.00 N ATOM 164 CA GLU A 11 -5.187 1.997 1.137 1.00 0.00 C ATOM 165 C GLU A 11 -5.578 0.592 1.608 1.00 0.00 C ATOM 166 O GLU A 11 -4.851 -0.066 2.353 1.00 0.00 O ATOM 167 CB GLU A 11 -3.704 2.314 1.286 1.00 0.00 C ATOM 168 CG GLU A 11 -2.947 1.649 0.141 1.00 0.00 C ATOM 169 CD GLU A 11 -1.515 1.391 0.540 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.810 2.298 0.932 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.154 0.173 0.456 1.00 0.00 O ATOM 0 H GLU A 11 -6.010 2.655 2.906 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.398 2.066 0.070 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.544 3.392 1.270 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.334 1.951 2.245 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.432 0.710 -0.128 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.976 2.287 -0.742 1.00 0.00 H new ATOM 178 N VAL A 12 -6.779 0.175 1.182 1.00 0.00 N ATOM 179 CA VAL A 12 -7.481 -1.046 1.567 1.00 0.00 C ATOM 180 C VAL A 12 -6.592 -2.275 1.443 1.00 0.00 C ATOM 181 O VAL A 12 -6.722 -3.194 2.243 1.00 0.00 O ATOM 182 CB VAL A 12 -8.724 -1.236 0.673 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.441 -2.571 0.933 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.723 -0.111 0.920 1.00 0.00 C ATOM 0 H VAL A 12 -7.318 0.724 0.513 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.774 -0.939 2.611 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.367 -1.228 -0.357 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.308 -2.652 0.277 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.757 -3.396 0.734 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.767 -2.612 1.972 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.597 -0.254 0.284 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.030 -0.120 1.966 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.258 0.847 0.687 1.00 0.00 H new ATOM 194 N HIS A 13 -5.698 -2.282 0.450 1.00 0.00 N ATOM 195 CA HIS A 13 -4.897 -3.435 0.096 1.00 0.00 C ATOM 196 C HIS A 13 -3.995 -3.933 1.227 1.00 0.00 C ATOM 197 O HIS A 13 -3.474 -5.032 1.092 1.00 0.00 O ATOM 198 CB HIS A 13 -4.062 -3.116 -1.145 1.00 0.00 C ATOM 199 CG HIS A 13 -4.886 -2.993 -2.398 1.00 0.00 C ATOM 200 ND1 HIS A 13 -4.876 -3.878 -3.449 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.798 -2.019 -2.699 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.763 -3.447 -4.356 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.346 -2.311 -3.950 1.00 0.00 N ATOM 0 H HIS A 13 -5.515 -1.467 -0.135 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.594 -4.248 -0.110 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.520 -2.184 -0.981 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.316 -3.898 -1.284 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -4.297 -4.714 -3.525 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.050 -1.172 -2.078 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -5.979 -3.948 -5.288 1.00 0.00 H new ATOM 211 N HIS A 14 -3.853 -3.198 2.341 1.00 0.00 N ATOM 212 CA HIS A 14 -3.328 -3.749 3.585 1.00 0.00 C ATOM 213 C HIS A 14 -3.831 -3.031 4.845 1.00 0.00 C ATOM 214 O HIS A 14 -3.365 -3.365 5.928 1.00 0.00 O ATOM 215 CB HIS A 14 -1.797 -3.800 3.534 1.00 0.00 C ATOM 216 CG HIS A 14 -1.123 -2.459 3.588 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.854 -1.709 4.706 1.00 0.00 N ATOM 218 CD2 HIS A 14 -0.647 -1.765 2.517 1.00 0.00 C ATOM 219 CE1 HIS A 14 -0.252 -0.578 4.306 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.093 -0.568 2.975 1.00 0.00 N ATOM 0 H HIS A 14 -4.100 -2.210 2.398 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.717 -4.764 3.667 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.439 -4.405 4.367 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.494 -4.307 2.618 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.073 -1.965 5.669 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.691 -2.087 1.487 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.062 0.216 4.967 1.00 0.00 H new ATOM 228 N GLN A 15 -4.756 -2.066 4.746 1.00 0.00 N ATOM 229 CA GLN A 15 -5.306 -1.393 5.916 1.00 0.00 C ATOM 230 C GLN A 15 -6.484 -2.148 6.531 1.00 0.00 C ATOM 231 O GLN A 15 -6.576 -2.153 7.754 1.00 0.00 O ATOM 232 CB GLN A 15 -5.694 0.041 5.567 1.00 0.00 C ATOM 233 CG GLN A 15 -4.444 0.936 5.526 1.00 0.00 C ATOM 234 CD GLN A 15 -4.758 2.365 5.100 1.00 0.00 C ATOM 235 OE1 GLN A 15 -5.897 2.690 4.798 1.00 0.00 O ATOM 236 NE2 GLN A 15 -3.754 3.235 5.066 1.00 0.00 N ATOM 0 H GLN A 15 -5.137 -1.737 3.859 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.524 -1.374 6.675 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.198 0.064 4.601 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -6.400 0.424 6.304 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.979 0.949 6.512 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.717 0.507 4.836 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.813 2.938 5.323 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.925 4.200 4.783 1.00 0.00 H new ATOM 245 N LYS A 16 -7.338 -2.806 5.729 1.00 0.00 N ATOM 246 CA LYS A 16 -8.419 -3.678 6.211 1.00 0.00 C ATOM 247 C LYS A 16 -8.816 -4.764 5.199 1.00 0.00 C ATOM 248 O LYS A 16 -9.459 -5.742 5.565 1.00 0.00 O ATOM 249 CB LYS A 16 -9.685 -2.873 6.546 1.00 0.00 C ATOM 250 CG LYS A 16 -9.565 -1.984 7.789 1.00 0.00 C ATOM 251 CD LYS A 16 -10.949 -1.666 8.351 1.00 0.00 C ATOM 252 CE LYS A 16 -10.814 -0.683 9.506 1.00 0.00 C ATOM 253 NZ LYS A 16 -12.105 -0.515 10.177 1.00 0.00 N ATOM 0 H LYS A 16 -7.295 -2.745 4.712 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.016 -4.155 7.105 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.939 -2.247 5.691 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.513 -3.567 6.690 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.964 -2.487 8.547 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.048 -1.059 7.534 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.582 -1.242 7.571 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.434 -2.581 8.693 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.070 -1.044 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.460 0.279 9.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.002 0.158 10.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -12.804 -0.150 9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.427 -1.433 10.546 1.00 0.00 H new HETATM 267 N NH2 A 17 -8.461 -4.626 3.926 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 16.253 4.295 -2.356 1.00 0.00 C HETATM 272 O ACE B 0 15.078 4.422 -2.038 1.00 0.00 O HETATM 273 CH3 ACE B 0 16.865 5.263 -3.367 1.00 0.00 C HETATM 0 H1 ACE B 0 17.699 5.792 -2.906 1.00 0.00 H new HETATM 0 H2 ACE B 0 17.223 4.706 -4.233 1.00 0.00 H new HETATM 0 H3 ACE B 0 16.110 5.983 -3.684 1.00 0.00 H new ATOM 277 N ASP B 1 17.003 3.330 -1.812 1.00 0.00 N ATOM 278 CA ASP B 1 18.413 3.089 -2.066 1.00 0.00 C ATOM 279 C ASP B 1 18.735 1.601 -1.890 1.00 0.00 C ATOM 280 O ASP B 1 18.118 0.930 -1.064 1.00 0.00 O ATOM 281 CB ASP B 1 19.268 3.979 -1.152 1.00 0.00 C ATOM 282 CG ASP B 1 20.533 4.468 -1.848 1.00 0.00 C ATOM 283 OD1 ASP B 1 21.205 3.638 -2.494 1.00 0.00 O ATOM 284 OD2 ASP B 1 20.815 5.675 -1.750 1.00 0.00 O ATOM 0 H ASP B 1 16.613 2.663 -1.146 1.00 0.00 H new ATOM 0 HA ASP B 1 18.650 3.352 -3.097 1.00 0.00 H new ATOM 0 HB2 ASP B 1 18.679 4.837 -0.827 1.00 0.00 H new ATOM 0 HB3 ASP B 1 19.540 3.422 -0.256 1.00 0.00 H new ATOM 289 N ALA B 2 19.705 1.123 -2.684 1.00 0.00 N ATOM 290 CA ALA B 2 20.081 -0.268 -2.940 1.00 0.00 C ATOM 291 C ALA B 2 19.926 -1.206 -1.750 1.00 0.00 C ATOM 292 O ALA B 2 19.266 -2.235 -1.873 1.00 0.00 O ATOM 293 CB ALA B 2 21.537 -0.292 -3.409 1.00 0.00 C ATOM 0 H ALA B 2 20.299 1.764 -3.210 1.00 0.00 H new ATOM 0 HA ALA B 2 19.390 -0.640 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA B 2 21.839 -1.321 -3.606 1.00 0.00 H new ATOM 0 HB2 ALA B 2 21.635 0.296 -4.322 1.00 0.00 H new ATOM 0 HB3 ALA B 2 22.176 0.132 -2.634 1.00 0.00 H new ATOM 299 N GLU B 3 20.528 -0.832 -0.617 1.00 0.00 N ATOM 300 CA GLU B 3 20.632 -1.622 0.600 1.00 0.00 C ATOM 301 C GLU B 3 19.300 -2.210 1.052 1.00 0.00 C ATOM 302 O GLU B 3 19.267 -3.391 1.372 1.00 0.00 O ATOM 303 CB GLU B 3 21.301 -0.773 1.690 1.00 0.00 C ATOM 304 CG GLU B 3 20.412 0.396 2.133 1.00 0.00 C ATOM 305 CD GLU B 3 21.197 1.590 2.638 1.00 0.00 C ATOM 306 OE1 GLU B 3 21.924 1.425 3.647 1.00 0.00 O ATOM 307 OE2 GLU B 3 21.066 2.655 2.027 1.00 0.00 O ATOM 0 H GLU B 3 20.978 0.079 -0.526 1.00 0.00 H new ATOM 0 HA GLU B 3 21.255 -2.492 0.392 1.00 0.00 H new ATOM 0 HB2 GLU B 3 21.529 -1.402 2.551 1.00 0.00 H new ATOM 0 HB3 GLU B 3 22.250 -0.386 1.318 1.00 0.00 H new ATOM 0 HG2 GLU B 3 19.790 0.708 1.294 1.00 0.00 H new ATOM 0 HG3 GLU B 3 19.739 0.054 2.919 1.00 0.00 H new ATOM 314 N PHE B 4 18.215 -1.425 1.019 1.00 0.00 N ATOM 315 CA PHE B 4 16.866 -1.866 1.335 1.00 0.00 C ATOM 316 C PHE B 4 16.002 -2.035 0.087 1.00 0.00 C ATOM 317 O PHE B 4 14.956 -2.664 0.190 1.00 0.00 O ATOM 318 CB PHE B 4 16.227 -0.877 2.301 1.00 0.00 C ATOM 319 CG PHE B 4 16.045 0.515 1.748 1.00 0.00 C ATOM 320 CD1 PHE B 4 14.949 0.814 0.920 1.00 0.00 C ATOM 321 CD2 PHE B 4 16.960 1.519 2.096 1.00 0.00 C ATOM 322 CE1 PHE B 4 14.736 2.137 0.500 1.00 0.00 C ATOM 323 CE2 PHE B 4 16.739 2.843 1.694 1.00 0.00 C ATOM 324 CZ PHE B 4 15.607 3.155 0.925 1.00 0.00 C ATOM 0 H PHE B 4 18.262 -0.439 0.763 1.00 0.00 H new ATOM 0 HA PHE B 4 16.933 -2.849 1.802 1.00 0.00 H new ATOM 0 HB2 PHE B 4 15.254 -1.263 2.604 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.841 -0.819 3.200 1.00 0.00 H new ATOM 0 HD1 PHE B 4 14.274 0.030 0.609 1.00 0.00 H new ATOM 0 HD2 PHE B 4 17.837 1.271 2.675 1.00 0.00 H new ATOM 0 HE1 PHE B 4 13.905 2.372 -0.148 1.00 0.00 H new ATOM 0 HE2 PHE B 4 17.436 3.619 1.974 1.00 0.00 H new ATOM 0 HZ PHE B 4 15.404 4.182 0.659 1.00 0.00 H new ATOM 334 N ARG B 5 16.433 -1.543 -1.083 1.00 0.00 N ATOM 335 CA ARG B 5 15.817 -1.822 -2.380 1.00 0.00 C ATOM 336 C ARG B 5 16.117 -3.250 -2.865 1.00 0.00 C ATOM 337 O ARG B 5 16.185 -3.507 -4.063 1.00 0.00 O ATOM 338 CB ARG B 5 16.231 -0.742 -3.392 1.00 0.00 C ATOM 339 CG ARG B 5 15.480 0.581 -3.192 1.00 0.00 C ATOM 340 CD ARG B 5 13.949 0.488 -3.274 1.00 0.00 C ATOM 341 NE ARG B 5 13.476 -0.474 -4.282 1.00 0.00 N ATOM 342 CZ ARG B 5 13.251 -0.242 -5.580 1.00 0.00 C ATOM 343 NH1 ARG B 5 13.453 0.960 -6.114 1.00 0.00 N ATOM 344 NH2 ARG B 5 12.811 -1.233 -6.359 1.00 0.00 N ATOM 0 H ARG B 5 17.241 -0.924 -1.151 1.00 0.00 H new ATOM 0 HA ARG B 5 14.733 -1.779 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG B 5 17.303 -0.562 -3.306 1.00 0.00 H new ATOM 0 HB3 ARG B 5 16.049 -1.109 -4.402 1.00 0.00 H new ATOM 0 HG2 ARG B 5 15.751 0.989 -2.218 1.00 0.00 H new ATOM 0 HG3 ARG B 5 15.825 1.292 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG B 5 13.557 0.203 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG B 5 13.544 1.473 -3.505 1.00 0.00 H new ATOM 0 HE ARG B 5 13.300 -1.424 -3.954 1.00 0.00 H new ATOM 0 HH11 ARG B 5 13.786 1.728 -5.531 1.00 0.00 H new ATOM 0 HH12 ARG B 5 13.275 1.114 -7.106 1.00 0.00 H new ATOM 0 HH21 ARG B 5 12.649 -2.159 -5.963 1.00 0.00 H new ATOM 0 HH22 ARG B 5 12.637 -1.064 -7.350 1.00 0.00 H new ATOM 358 N ARG B 6 16.251 -4.179 -1.914 1.00 0.00 N ATOM 359 CA ARG B 6 16.207 -5.620 -2.053 1.00 0.00 C ATOM 360 C ARG B 6 14.985 -6.011 -2.889 1.00 0.00 C ATOM 361 O ARG B 6 13.904 -5.472 -2.660 1.00 0.00 O ATOM 362 CB ARG B 6 16.079 -6.217 -0.643 1.00 0.00 C ATOM 363 CG ARG B 6 17.092 -5.721 0.401 1.00 0.00 C ATOM 364 CD ARG B 6 18.549 -6.081 0.106 1.00 0.00 C ATOM 365 NE ARG B 6 19.167 -5.213 -0.904 1.00 0.00 N ATOM 366 CZ ARG B 6 20.003 -5.606 -1.872 1.00 0.00 C ATOM 367 NH1 ARG B 6 20.265 -6.891 -2.116 1.00 0.00 N ATOM 368 NH2 ARG B 6 20.600 -4.685 -2.622 1.00 0.00 N ATOM 0 H ARG B 6 16.407 -3.907 -0.943 1.00 0.00 H new ATOM 0 HA ARG B 6 17.105 -5.991 -2.547 1.00 0.00 H new ATOM 0 HB2 ARG B 6 15.076 -6.007 -0.273 1.00 0.00 H new ATOM 0 HB3 ARG B 6 16.170 -7.300 -0.721 1.00 0.00 H new ATOM 0 HG2 ARG B 6 17.010 -4.637 0.480 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.821 -6.133 1.373 1.00 0.00 H new ATOM 0 HD2 ARG B 6 19.125 -6.020 1.029 1.00 0.00 H new ATOM 0 HD3 ARG B 6 18.599 -7.115 -0.234 1.00 0.00 H new ATOM 0 HE ARG B 6 18.938 -4.220 -0.864 1.00 0.00 H new ATOM 0 HH11 ARG B 6 19.821 -7.618 -1.554 1.00 0.00 H new ATOM 0 HH12 ARG B 6 20.909 -7.147 -2.864 1.00 0.00 H new ATOM 0 HH21 ARG B 6 20.418 -3.695 -2.455 1.00 0.00 H new ATOM 0 HH22 ARG B 6 21.240 -4.968 -3.364 1.00 0.00 H new ATOM 382 N ASP B 7 15.152 -6.923 -3.853 1.00 0.00 N ATOM 383 CA ASP B 7 14.155 -7.183 -4.895 1.00 0.00 C ATOM 384 C ASP B 7 12.782 -7.578 -4.339 1.00 0.00 C ATOM 385 O ASP B 7 11.761 -7.178 -4.891 1.00 0.00 O ATOM 386 CB ASP B 7 14.678 -8.262 -5.851 1.00 0.00 C ATOM 387 CG ASP B 7 14.875 -9.622 -5.195 1.00 0.00 C ATOM 388 OD1 ASP B 7 13.881 -10.370 -5.057 1.00 0.00 O ATOM 389 OD2 ASP B 7 16.030 -9.911 -4.845 1.00 0.00 O ATOM 0 H ASP B 7 15.987 -7.504 -3.932 1.00 0.00 H new ATOM 0 HA ASP B 7 14.005 -6.247 -5.433 1.00 0.00 H new ATOM 0 HB2 ASP B 7 13.980 -8.367 -6.682 1.00 0.00 H new ATOM 0 HB3 ASP B 7 15.627 -7.931 -6.272 1.00 0.00 H new ATOM 394 N SER B 8 12.762 -8.343 -3.247 1.00 0.00 N ATOM 395 CA SER B 8 11.557 -8.890 -2.659 1.00 0.00 C ATOM 396 C SER B 8 10.916 -7.895 -1.700 1.00 0.00 C ATOM 397 O SER B 8 11.588 -7.291 -0.867 1.00 0.00 O ATOM 398 CB SER B 8 11.876 -10.192 -1.925 1.00 0.00 C ATOM 399 OG SER B 8 12.273 -11.189 -2.842 1.00 0.00 O ATOM 0 H SER B 8 13.609 -8.601 -2.741 1.00 0.00 H new ATOM 0 HA SER B 8 10.849 -9.094 -3.462 1.00 0.00 H new ATOM 0 HB2 SER B 8 12.669 -10.022 -1.197 1.00 0.00 H new ATOM 0 HB3 SER B 8 11.000 -10.528 -1.369 1.00 0.00 H new ATOM 0 HG SER B 8 12.815 -10.784 -3.551 1.00 0.00 H new ATOM 405 N GLY B 9 9.591 -7.794 -1.795 1.00 0.00 N ATOM 406 CA GLY B 9 8.710 -7.066 -0.915 1.00 0.00 C ATOM 407 C GLY B 9 7.399 -6.957 -1.690 1.00 0.00 C ATOM 408 O GLY B 9 6.842 -7.990 -2.056 1.00 0.00 O ATOM 0 H GLY B 9 9.079 -8.256 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY B 9 8.570 -7.591 0.030 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.113 -6.082 -0.676 1.00 0.00 H new ATOM 412 N TYR B 10 6.881 -5.767 -2.001 1.00 0.00 N ATOM 413 CA TYR B 10 7.301 -4.456 -1.559 1.00 0.00 C ATOM 414 C TYR B 10 6.268 -3.402 -1.958 1.00 0.00 C ATOM 415 O TYR B 10 5.637 -3.475 -3.010 1.00 0.00 O ATOM 416 CB TYR B 10 8.668 -4.075 -2.146 1.00 0.00 C ATOM 417 CG TYR B 10 9.710 -3.677 -1.126 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.372 -2.894 -0.007 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.037 -4.085 -1.318 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.348 -2.526 0.925 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.026 -3.704 -0.402 1.00 0.00 C ATOM 422 CZ TYR B 10 11.683 -2.930 0.732 1.00 0.00 C ATOM 423 OH TYR B 10 12.620 -2.597 1.660 1.00 0.00 O ATOM 0 H TYR B 10 6.080 -5.703 -2.630 1.00 0.00 H new ATOM 0 HA TYR B 10 7.388 -4.491 -0.473 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.048 -4.919 -2.722 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.530 -3.249 -2.844 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.350 -2.574 0.134 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.297 -4.693 -2.172 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.079 -1.935 1.788 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.052 -4.001 -0.561 1.00 0.00 H new ATOM 0 HH TYR B 10 13.508 -2.606 1.246 1.00 0.00 H new ATOM 433 N GLU B 11 6.177 -2.375 -1.121 1.00 0.00 N ATOM 434 CA GLU B 11 5.486 -1.129 -1.350 1.00 0.00 C ATOM 435 C GLU B 11 6.384 -0.037 -0.742 1.00 0.00 C ATOM 436 O GLU B 11 6.002 0.642 0.212 1.00 0.00 O ATOM 437 CB GLU B 11 4.104 -1.226 -0.703 1.00 0.00 C ATOM 438 CG GLU B 11 3.228 -0.035 -1.103 1.00 0.00 C ATOM 439 CD GLU B 11 2.072 0.227 -0.146 1.00 0.00 C ATOM 440 OE1 GLU B 11 2.024 -0.360 0.952 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.254 1.094 -0.506 1.00 0.00 O ATOM 0 H GLU B 11 6.618 -2.402 -0.202 1.00 0.00 H new ATOM 0 HA GLU B 11 5.315 -0.895 -2.401 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.621 -2.155 -1.005 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.207 -1.258 0.382 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.850 0.858 -1.160 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.828 -0.209 -2.102 1.00 0.00 H new ATOM 448 N VAL B 12 7.614 0.050 -1.271 1.00 0.00 N ATOM 449 CA VAL B 12 8.782 0.774 -0.770 1.00 0.00 C ATOM 450 C VAL B 12 8.464 2.180 -0.259 1.00 0.00 C ATOM 451 O VAL B 12 9.036 2.607 0.741 1.00 0.00 O ATOM 452 CB VAL B 12 9.832 0.866 -1.901 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.987 1.814 -1.561 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.468 -0.493 -2.213 1.00 0.00 C ATOM 0 H VAL B 12 7.832 -0.432 -2.143 1.00 0.00 H new ATOM 0 HA VAL B 12 9.160 0.215 0.086 1.00 0.00 H new ATOM 0 HB VAL B 12 9.272 1.241 -2.758 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.693 1.839 -2.391 1.00 0.00 H new ATOM 0 HG12 VAL B 12 10.596 2.816 -1.387 1.00 0.00 H new ATOM 0 HG13 VAL B 12 11.495 1.462 -0.663 1.00 0.00 H new ATOM 0 HG21 VAL B 12 11.199 -0.378 -3.014 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.964 -0.876 -1.321 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.694 -1.194 -2.526 1.00 0.00 H new ATOM 464 N HIS B 13 7.593 2.917 -0.953 1.00 0.00 N ATOM 465 CA HIS B 13 7.372 4.324 -0.674 1.00 0.00 C ATOM 466 C HIS B 13 6.587 4.566 0.619 1.00 0.00 C ATOM 467 O HIS B 13 6.473 5.717 1.021 1.00 0.00 O ATOM 468 CB HIS B 13 6.741 5.011 -1.889 1.00 0.00 C ATOM 469 CG HIS B 13 7.590 4.960 -3.135 1.00 0.00 C ATOM 470 ND1 HIS B 13 7.121 5.016 -4.422 1.00 0.00 N ATOM 471 CD2 HIS B 13 8.954 4.850 -3.214 1.00 0.00 C ATOM 472 CE1 HIS B 13 8.171 4.924 -5.250 1.00 0.00 C ATOM 473 NE2 HIS B 13 9.317 4.821 -4.562 1.00 0.00 N ATOM 0 H HIS B 13 7.028 2.551 -1.719 1.00 0.00 H new ATOM 0 HA HIS B 13 8.345 4.782 -0.496 1.00 0.00 H new ATOM 0 HB2 HIS B 13 5.779 4.543 -2.098 1.00 0.00 H new ATOM 0 HB3 HIS B 13 6.541 6.053 -1.641 1.00 0.00 H new ATOM 0 HD2 HIS B 13 9.633 4.795 -2.376 1.00 0.00 H new ATOM 0 HE1 HIS B 13 8.103 4.932 -6.328 1.00 0.00 H new ATOM 0 HE2 HIS B 13 10.259 4.739 -4.944 1.00 0.00 H new ATOM 481 N HIS B 14 6.132 3.521 1.325 1.00 0.00 N ATOM 482 CA HIS B 14 5.920 3.604 2.768 1.00 0.00 C ATOM 483 C HIS B 14 6.163 2.257 3.477 1.00 0.00 C ATOM 484 O HIS B 14 5.580 1.998 4.524 1.00 0.00 O ATOM 485 CB HIS B 14 4.612 4.331 3.136 1.00 0.00 C ATOM 486 CG HIS B 14 3.357 3.507 3.143 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.488 3.390 4.199 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.832 2.792 2.106 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.460 2.628 3.806 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.619 2.245 2.531 1.00 0.00 N ATOM 0 H HIS B 14 5.906 2.614 0.917 1.00 0.00 H new ATOM 0 HA HIS B 14 6.693 4.254 3.177 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.735 4.771 4.126 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.473 5.155 2.436 1.00 0.00 H new ATOM 0 HD1 HIS B 14 2.605 3.810 5.121 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.276 2.670 1.129 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.620 2.359 4.429 1.00 0.00 H new ATOM 498 N GLN B 15 7.051 1.417 2.923 1.00 0.00 N ATOM 499 CA GLN B 15 7.658 0.252 3.558 1.00 0.00 C ATOM 500 C GLN B 15 9.184 0.415 3.589 1.00 0.00 C ATOM 501 O GLN B 15 9.717 1.415 3.134 1.00 0.00 O ATOM 502 CB GLN B 15 7.283 -1.016 2.786 1.00 0.00 C ATOM 503 CG GLN B 15 5.843 -1.480 3.035 1.00 0.00 C ATOM 504 CD GLN B 15 5.596 -2.840 2.384 1.00 0.00 C ATOM 505 OE1 GLN B 15 6.381 -3.306 1.571 1.00 0.00 O ATOM 506 NE2 GLN B 15 4.512 -3.517 2.738 1.00 0.00 N ATOM 0 H GLN B 15 7.379 1.546 1.966 1.00 0.00 H new ATOM 0 HA GLN B 15 7.288 0.167 4.580 1.00 0.00 H new ATOM 0 HB2 GLN B 15 7.419 -0.836 1.720 1.00 0.00 H new ATOM 0 HB3 GLN B 15 7.968 -1.817 3.064 1.00 0.00 H new ATOM 0 HG2 GLN B 15 5.656 -1.545 4.107 1.00 0.00 H new ATOM 0 HG3 GLN B 15 5.144 -0.746 2.633 1.00 0.00 H new ATOM 0 HE21 GLN B 15 3.862 -3.121 3.417 1.00 0.00 H new ATOM 0 HE22 GLN B 15 4.328 -4.434 2.331 1.00 0.00 H new ATOM 515 N LYS B 16 9.911 -0.568 4.122 1.00 0.00 N ATOM 516 CA LYS B 16 11.344 -0.496 4.381 1.00 0.00 C ATOM 517 C LYS B 16 11.920 -1.893 4.613 1.00 0.00 C ATOM 518 O LYS B 16 11.191 -2.875 4.690 1.00 0.00 O ATOM 519 CB LYS B 16 11.611 0.457 5.559 1.00 0.00 C ATOM 520 CG LYS B 16 10.852 0.098 6.845 1.00 0.00 C ATOM 521 CD LYS B 16 11.111 1.184 7.884 1.00 0.00 C ATOM 522 CE LYS B 16 10.327 0.913 9.161 1.00 0.00 C ATOM 523 NZ LYS B 16 10.400 2.078 10.049 1.00 0.00 N ATOM 0 H LYS B 16 9.503 -1.463 4.393 1.00 0.00 H new ATOM 0 HA LYS B 16 11.855 -0.090 3.508 1.00 0.00 H new ATOM 0 HB2 LYS B 16 12.680 0.463 5.771 1.00 0.00 H new ATOM 0 HB3 LYS B 16 11.339 1.470 5.261 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.784 0.015 6.643 1.00 0.00 H new ATOM 0 HG3 LYS B 16 11.182 -0.871 7.221 1.00 0.00 H new ATOM 0 HD2 LYS B 16 12.176 1.230 8.110 1.00 0.00 H new ATOM 0 HD3 LYS B 16 10.829 2.156 7.478 1.00 0.00 H new ATOM 0 HE2 LYS B 16 9.287 0.693 8.920 1.00 0.00 H new ATOM 0 HE3 LYS B 16 10.729 0.035 9.666 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 9.863 1.886 10.919 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 11.393 2.269 10.291 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 9.996 2.907 9.568 1.00 0.00 H new HETATM 537 N NH2 B 17 13.242 -1.998 4.707 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.510 0.822 1.519 1.00 0.00 ZN