USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 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: A 10 TYR OH : rot -96:sc= 1.07 USER MOD Set 1.2: A 15 GLN :FLIP amide:sc= 1.14 F(o=1.6,f=2.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 0.239 K(o=0.24,f=-1) USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= 1.21 (180deg=0.836) USER MOD Single : B 8 SER OG : rot 180:sc= 0.0107 USER MOD Single : B 10 TYR OH : rot 180:sc= -0.107 USER MOD Single : B 13 HIS : no HD1:sc= -0.0561 X(o=-0.056,f=-0.057) USER MOD Single : B 15 GLN : amide:sc= -0.0166 K(o=-0.017,f=-3.8!) USER MOD Single : B 16 LYS NZ :NH3+ 165:sc= -0.0162 (180deg=-0.177) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -11.347 -4.049 -2.378 1.00 0.00 C HETATM 2 O ACE A 0 -11.500 -3.095 -3.131 1.00 0.00 O HETATM 3 CH3 ACE A 0 -9.948 -4.526 -2.044 1.00 0.00 C HETATM 0 H1 ACE A 0 -9.787 -4.456 -0.968 1.00 0.00 H new HETATM 0 H2 ACE A 0 -9.831 -5.562 -2.361 1.00 0.00 H new HETATM 0 H3 ACE A 0 -9.218 -3.904 -2.562 1.00 0.00 H new ATOM 7 N ASP A 1 -12.354 -4.739 -1.837 1.00 0.00 N ATOM 8 CA ASP A 1 -13.748 -4.665 -2.267 1.00 0.00 C ATOM 9 C ASP A 1 -14.414 -3.301 -2.080 1.00 0.00 C ATOM 10 O ASP A 1 -13.876 -2.426 -1.411 1.00 0.00 O ATOM 11 CB ASP A 1 -14.526 -5.774 -1.559 1.00 0.00 C ATOM 12 CG ASP A 1 -14.123 -7.126 -2.125 1.00 0.00 C ATOM 13 OD1 ASP A 1 -14.454 -7.342 -3.337 1.00 0.00 O ATOM 14 OD2 ASP A 1 -13.498 -7.898 -1.425 1.00 0.00 O ATOM 0 H ASP A 1 -12.214 -5.386 -1.061 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.760 -4.807 -3.348 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.327 -5.744 -0.488 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.597 -5.620 -1.689 1.00 0.00 H new ATOM 19 N ALA A 2 -15.596 -3.152 -2.698 1.00 0.00 N ATOM 20 CA ALA A 2 -16.381 -1.927 -2.805 1.00 0.00 C ATOM 21 C ALA A 2 -16.620 -1.238 -1.462 1.00 0.00 C ATOM 22 O ALA A 2 -16.487 -0.021 -1.367 1.00 0.00 O ATOM 23 CB ALA A 2 -17.727 -2.284 -3.439 1.00 0.00 C ATOM 0 H ALA A 2 -16.052 -3.937 -3.163 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.816 -1.222 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -18.336 -1.385 -3.531 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.561 -2.713 -4.427 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.244 -3.009 -2.811 1.00 0.00 H new ATOM 29 N GLU A 3 -16.930 -2.023 -0.429 1.00 0.00 N ATOM 30 CA GLU A 3 -17.129 -1.586 0.947 1.00 0.00 C ATOM 31 C GLU A 3 -15.905 -0.912 1.561 1.00 0.00 C ATOM 32 O GLU A 3 -16.060 -0.216 2.552 1.00 0.00 O ATOM 33 CB GLU A 3 -17.497 -2.812 1.781 1.00 0.00 C ATOM 34 CG GLU A 3 -16.328 -3.801 1.865 1.00 0.00 C ATOM 35 CD GLU A 3 -16.838 -5.191 2.165 1.00 0.00 C ATOM 36 OE1 GLU A 3 -17.317 -5.385 3.312 1.00 0.00 O ATOM 37 OE2 GLU A 3 -16.796 -6.027 1.265 1.00 0.00 O ATOM 0 H GLU A 3 -17.054 -3.029 -0.538 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.920 -0.836 0.942 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.784 -2.499 2.785 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.363 -3.306 1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -15.777 -3.804 0.925 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.631 -3.486 2.642 1.00 0.00 H new ATOM 44 N PHE A 4 -14.708 -1.122 1.005 1.00 0.00 N ATOM 45 CA PHE A 4 -13.469 -0.470 1.402 1.00 0.00 C ATOM 46 C PHE A 4 -13.011 0.564 0.380 1.00 0.00 C ATOM 47 O PHE A 4 -12.231 1.434 0.741 1.00 0.00 O ATOM 48 CB PHE A 4 -12.383 -1.526 1.585 1.00 0.00 C ATOM 49 CG PHE A 4 -12.784 -2.661 2.498 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.237 -2.399 3.806 1.00 0.00 C ATOM 51 CD2 PHE A 4 -12.716 -3.983 2.030 1.00 0.00 C ATOM 52 CE1 PHE A 4 -13.528 -3.463 4.672 1.00 0.00 C ATOM 53 CE2 PHE A 4 -13.048 -5.043 2.885 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.419 -4.785 4.213 1.00 0.00 C ATOM 0 H PHE A 4 -14.577 -1.778 0.235 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.652 0.056 2.339 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.117 -1.933 0.610 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.489 -1.049 1.985 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.360 -1.380 4.141 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.409 -4.183 1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.835 -3.266 5.689 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.018 -6.059 2.521 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.621 -5.606 4.885 1.00 0.00 H new ATOM 64 N ARG A 5 -13.522 0.529 -0.857 1.00 0.00 N ATOM 65 CA ARG A 5 -13.312 1.571 -1.860 1.00 0.00 C ATOM 66 C ARG A 5 -14.092 2.859 -1.538 1.00 0.00 C ATOM 67 O ARG A 5 -14.293 3.699 -2.411 1.00 0.00 O ATOM 68 CB ARG A 5 -13.631 1.015 -3.253 1.00 0.00 C ATOM 69 CG ARG A 5 -12.653 -0.088 -3.694 1.00 0.00 C ATOM 70 CD ARG A 5 -11.170 0.301 -3.666 1.00 0.00 C ATOM 71 NE ARG A 5 -10.944 1.603 -4.305 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.084 1.893 -5.288 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.213 1.003 -5.764 1.00 0.00 N ATOM 74 NH2 ARG A 5 -10.105 3.123 -5.798 1.00 0.00 N ATOM 0 H ARG A 5 -14.103 -0.240 -1.191 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.262 1.863 -1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.646 0.617 -3.257 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.605 1.828 -3.978 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.796 -0.956 -3.050 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -12.912 -0.396 -4.707 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.821 0.335 -2.634 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.583 -0.463 -4.176 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.509 2.378 -3.959 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.185 0.059 -5.377 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.574 1.266 -6.515 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.764 3.813 -5.438 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.462 3.375 -6.548 1.00 0.00 H new ATOM 88 N ARG A 6 -14.497 3.036 -0.277 1.00 0.00 N ATOM 89 CA ARG A 6 -14.976 4.282 0.291 1.00 0.00 C ATOM 90 C ARG A 6 -13.906 5.365 0.161 1.00 0.00 C ATOM 91 O ARG A 6 -12.713 5.079 0.225 1.00 0.00 O ATOM 92 CB ARG A 6 -15.308 4.088 1.778 1.00 0.00 C ATOM 93 CG ARG A 6 -16.211 2.886 2.072 1.00 0.00 C ATOM 94 CD ARG A 6 -17.594 2.943 1.422 1.00 0.00 C ATOM 95 NE ARG A 6 -17.588 2.389 0.064 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.271 2.860 -0.987 1.00 0.00 C ATOM 97 NH1 ARG A 6 -19.063 3.930 -0.920 1.00 0.00 N ATOM 98 NH2 ARG A 6 -18.160 2.232 -2.152 1.00 0.00 N ATOM 0 H ARG A 6 -14.497 2.273 0.400 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.872 4.586 -0.250 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -14.377 3.973 2.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -15.792 4.991 2.151 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.706 1.980 1.737 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -16.337 2.800 3.151 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -18.306 2.390 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -17.937 3.977 1.390 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.008 1.565 -0.095 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -19.170 4.431 -0.038 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.562 4.248 -1.751 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.564 1.408 -2.233 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -18.671 2.573 -2.966 1.00 0.00 H new ATOM 112 N ASP A 7 -14.330 6.624 0.066 1.00 0.00 N ATOM 113 CA ASP A 7 -13.438 7.760 0.227 1.00 0.00 C ATOM 114 C ASP A 7 -12.838 7.820 1.640 1.00 0.00 C ATOM 115 O ASP A 7 -11.756 8.372 1.815 1.00 0.00 O ATOM 116 CB ASP A 7 -14.226 9.037 -0.062 1.00 0.00 C ATOM 117 CG ASP A 7 -13.309 10.243 0.055 1.00 0.00 C ATOM 118 OD1 ASP A 7 -12.543 10.474 -0.887 1.00 0.00 O ATOM 119 OD2 ASP A 7 -13.340 10.894 1.124 1.00 0.00 O ATOM 0 H ASP A 7 -15.299 6.880 -0.124 1.00 0.00 H new ATOM 0 HA ASP A 7 -12.607 7.655 -0.470 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.657 8.991 -1.062 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.056 9.130 0.638 1.00 0.00 H new ATOM 124 N SER A 8 -13.530 7.259 2.640 1.00 0.00 N ATOM 125 CA SER A 8 -13.140 7.320 4.035 1.00 0.00 C ATOM 126 C SER A 8 -11.968 6.378 4.325 1.00 0.00 C ATOM 127 O SER A 8 -12.172 5.217 4.664 1.00 0.00 O ATOM 128 CB SER A 8 -14.359 7.015 4.909 1.00 0.00 C ATOM 129 OG SER A 8 -15.353 7.989 4.713 1.00 0.00 O ATOM 0 H SER A 8 -14.395 6.741 2.487 1.00 0.00 H new ATOM 0 HA SER A 8 -12.788 8.324 4.272 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.753 6.029 4.665 1.00 0.00 H new ATOM 0 HB3 SER A 8 -14.066 6.990 5.959 1.00 0.00 H new ATOM 0 HG SER A 8 -16.128 7.783 5.276 1.00 0.00 H new ATOM 135 N GLY A 9 -10.737 6.887 4.205 1.00 0.00 N ATOM 136 CA GLY A 9 -9.495 6.205 4.510 1.00 0.00 C ATOM 137 C GLY A 9 -8.404 6.947 3.741 1.00 0.00 C ATOM 138 O GLY A 9 -8.343 8.167 3.824 1.00 0.00 O ATOM 0 H GLY A 9 -10.583 7.839 3.873 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.295 6.220 5.581 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.541 5.158 4.209 1.00 0.00 H new ATOM 142 N TYR A 10 -7.535 6.297 2.967 1.00 0.00 N ATOM 143 CA TYR A 10 -7.364 4.872 2.801 1.00 0.00 C ATOM 144 C TYR A 10 -6.020 4.552 2.151 1.00 0.00 C ATOM 145 O TYR A 10 -5.494 5.314 1.341 1.00 0.00 O ATOM 146 CB TYR A 10 -8.485 4.304 1.915 1.00 0.00 C ATOM 147 CG TYR A 10 -9.298 3.233 2.596 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.662 2.140 3.212 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.695 3.359 2.658 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.413 1.171 3.880 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.456 2.393 3.328 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.817 1.288 3.924 1.00 0.00 C ATOM 153 OH TYR A 10 -11.555 0.348 4.560 1.00 0.00 O ATOM 0 H TYR A 10 -6.874 6.815 2.389 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.401 4.417 3.791 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.147 5.116 1.613 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.047 3.894 1.005 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.587 2.050 3.168 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.183 4.201 2.189 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.922 0.337 4.360 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.530 2.495 3.388 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.875 -0.312 3.910 1.00 0.00 H new ATOM 163 N GLU A 11 -5.558 3.332 2.422 1.00 0.00 N ATOM 164 CA GLU A 11 -4.882 2.513 1.441 1.00 0.00 C ATOM 165 C GLU A 11 -5.415 1.083 1.622 1.00 0.00 C ATOM 166 O GLU A 11 -4.942 0.339 2.480 1.00 0.00 O ATOM 167 CB GLU A 11 -3.374 2.616 1.647 1.00 0.00 C ATOM 168 CG GLU A 11 -2.631 2.005 0.455 1.00 0.00 C ATOM 169 CD GLU A 11 -1.237 1.547 0.839 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.462 2.379 1.344 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.972 0.342 0.655 1.00 0.00 O ATOM 0 H GLU A 11 -5.647 2.890 3.337 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.073 2.839 0.418 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.087 3.661 1.766 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.089 2.101 2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.198 1.159 0.067 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.565 2.739 -0.348 1.00 0.00 H new ATOM 178 N VAL A 12 -6.427 0.721 0.824 1.00 0.00 N ATOM 179 CA VAL A 12 -7.214 -0.514 0.903 1.00 0.00 C ATOM 180 C VAL A 12 -6.364 -1.786 0.780 1.00 0.00 C ATOM 181 O VAL A 12 -6.810 -2.865 1.161 1.00 0.00 O ATOM 182 CB VAL A 12 -8.326 -0.461 -0.167 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.126 -1.760 -0.315 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.331 0.630 0.203 1.00 0.00 C ATOM 0 H VAL A 12 -6.737 1.320 0.059 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.659 -0.571 1.896 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.810 -0.272 -1.109 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.885 -1.634 -1.087 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.454 -2.571 -0.596 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.609 -2.000 0.632 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.118 0.671 -0.550 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.770 0.406 1.175 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.822 1.593 0.248 1.00 0.00 H new ATOM 194 N HIS A 13 -5.126 -1.661 0.297 1.00 0.00 N ATOM 195 CA HIS A 13 -4.173 -2.746 0.223 1.00 0.00 C ATOM 196 C HIS A 13 -3.821 -3.298 1.613 1.00 0.00 C ATOM 197 O HIS A 13 -3.514 -4.479 1.709 1.00 0.00 O ATOM 198 CB HIS A 13 -2.945 -2.251 -0.556 1.00 0.00 C ATOM 199 CG HIS A 13 -1.698 -3.062 -0.331 1.00 0.00 C ATOM 200 ND1 HIS A 13 -0.597 -2.648 0.377 1.00 0.00 N ATOM 201 CD2 HIS A 13 -1.468 -4.353 -0.719 1.00 0.00 C ATOM 202 CE1 HIS A 13 0.280 -3.661 0.407 1.00 0.00 C ATOM 203 NE2 HIS A 13 -0.210 -4.732 -0.241 1.00 0.00 N ATOM 0 H HIS A 13 -4.760 -0.778 -0.059 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.611 -3.591 -0.309 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.179 -2.255 -1.621 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.746 -1.216 -0.277 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -0.469 -1.731 0.805 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.141 -4.972 -1.294 1.00 0.00 H new ATOM 0 HE1 HIS A 13 1.247 -3.622 0.886 1.00 0.00 H new ATOM 211 N HIS A 14 -3.914 -2.513 2.695 1.00 0.00 N ATOM 212 CA HIS A 14 -3.748 -3.031 4.056 1.00 0.00 C ATOM 213 C HIS A 14 -5.069 -3.525 4.660 1.00 0.00 C ATOM 214 O HIS A 14 -5.041 -4.196 5.688 1.00 0.00 O ATOM 215 CB HIS A 14 -3.079 -1.971 4.935 1.00 0.00 C ATOM 216 CG HIS A 14 -1.719 -1.599 4.414 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.565 -2.339 4.518 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.434 -0.525 3.625 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.381 -1.728 3.793 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.095 -0.605 3.239 1.00 0.00 N ATOM 0 H HIS A 14 -4.104 -1.512 2.651 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.099 -3.905 4.009 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.709 -1.082 4.977 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.989 -2.347 5.954 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.450 -3.200 5.052 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.126 0.255 3.346 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.391 -2.091 3.671 1.00 0.00 H new ATOM 228 N GLN A 15 -6.219 -3.227 4.038 1.00 0.00 N ATOM 229 CA GLN A 15 -7.529 -3.647 4.501 1.00 0.00 C ATOM 230 C GLN A 15 -7.881 -5.051 4.021 1.00 0.00 C ATOM 231 O GLN A 15 -8.626 -5.750 4.699 1.00 0.00 O ATOM 232 CB GLN A 15 -8.569 -2.663 3.972 1.00 0.00 C ATOM 233 CG GLN A 15 -9.952 -2.785 4.619 1.00 0.00 C ATOM 234 CD GLN A 15 -10.014 -2.436 6.109 1.00 0.00 C ATOM 235 OE1 GLN A 15 -9.620 -3.342 6.997 1.00 0.00 O flip ATOM 236 NE2 GLN A 15 -10.447 -1.352 6.475 1.00 0.00 N flip ATOM 0 H GLN A 15 -6.254 -2.675 3.181 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.518 -3.662 5.591 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.200 -1.649 4.124 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.672 -2.807 2.896 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.644 -2.136 4.082 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.307 -3.807 4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.747 -0.663 5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.508 -1.137 7.470 1.00 0.00 H new ATOM 245 N LYS A 16 -7.361 -5.440 2.852 1.00 0.00 N ATOM 246 CA LYS A 16 -7.629 -6.708 2.190 1.00 0.00 C ATOM 247 C LYS A 16 -6.586 -6.923 1.084 1.00 0.00 C ATOM 248 O LYS A 16 -5.989 -5.974 0.581 1.00 0.00 O ATOM 249 CB LYS A 16 -9.076 -6.720 1.650 1.00 0.00 C ATOM 250 CG LYS A 16 -9.590 -8.152 1.469 1.00 0.00 C ATOM 251 CD LYS A 16 -11.039 -8.177 0.989 1.00 0.00 C ATOM 252 CE LYS A 16 -11.489 -9.636 0.987 1.00 0.00 C ATOM 253 NZ LYS A 16 -12.884 -9.782 0.569 1.00 0.00 N ATOM 0 H LYS A 16 -6.716 -4.851 2.325 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.545 -7.536 2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.728 -6.181 2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.115 -6.194 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.960 -8.676 0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.511 -8.689 2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -11.672 -7.580 1.645 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.121 -7.748 -0.010 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.849 -10.211 0.318 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.365 -10.054 1.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.004 -10.687 0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.501 -9.763 1.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -13.139 -9.000 -0.067 1.00 0.00 H new HETATM 267 N NH2 A 17 -6.352 -8.171 0.690 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 15.198 3.310 -11.814 1.00 0.00 C HETATM 272 O ACE B 0 15.930 2.985 -10.883 1.00 0.00 O HETATM 273 CH3 ACE B 0 15.756 4.091 -12.993 1.00 0.00 C HETATM 0 H1 ACE B 0 15.614 3.518 -13.909 1.00 0.00 H new HETATM 0 H2 ACE B 0 15.235 5.044 -13.077 1.00 0.00 H new HETATM 0 H3 ACE B 0 16.820 4.272 -12.839 1.00 0.00 H new ATOM 277 N ASP B 1 13.893 3.035 -11.834 1.00 0.00 N ATOM 278 CA ASP B 1 13.182 2.528 -10.667 1.00 0.00 C ATOM 279 C ASP B 1 13.435 1.066 -10.365 1.00 0.00 C ATOM 280 O ASP B 1 13.382 0.701 -9.194 1.00 0.00 O ATOM 281 CB ASP B 1 11.685 2.682 -10.865 1.00 0.00 C ATOM 282 CG ASP B 1 11.155 4.096 -10.784 1.00 0.00 C ATOM 283 OD1 ASP B 1 11.973 5.011 -10.404 1.00 0.00 O ATOM 284 OD2 ASP B 1 9.996 4.276 -11.072 1.00 0.00 O ATOM 0 H ASP B 1 13.304 3.158 -12.658 1.00 0.00 H new ATOM 0 HA ASP B 1 13.560 3.117 -9.832 1.00 0.00 H new ATOM 0 HB2 ASP B 1 11.422 2.270 -11.839 1.00 0.00 H new ATOM 0 HB3 ASP B 1 11.174 2.078 -10.115 1.00 0.00 H new ATOM 289 N ALA B 2 13.648 0.250 -11.404 1.00 0.00 N ATOM 290 CA ALA B 2 13.588 -1.203 -11.326 1.00 0.00 C ATOM 291 C ALA B 2 14.392 -1.751 -10.150 1.00 0.00 C ATOM 292 O ALA B 2 13.867 -2.549 -9.382 1.00 0.00 O ATOM 293 CB ALA B 2 14.093 -1.794 -12.643 1.00 0.00 C ATOM 0 H ALA B 2 13.871 0.594 -12.338 1.00 0.00 H new ATOM 0 HA ALA B 2 12.551 -1.494 -11.159 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.051 -2.882 -12.593 1.00 0.00 H new ATOM 0 HB2 ALA B 2 13.466 -1.444 -13.463 1.00 0.00 H new ATOM 0 HB3 ALA B 2 15.122 -1.478 -12.813 1.00 0.00 H new ATOM 299 N GLU B 3 15.625 -1.263 -9.985 1.00 0.00 N ATOM 300 CA GLU B 3 16.603 -1.718 -9.009 1.00 0.00 C ATOM 301 C GLU B 3 16.184 -1.629 -7.546 1.00 0.00 C ATOM 302 O GLU B 3 16.763 -2.352 -6.742 1.00 0.00 O ATOM 303 CB GLU B 3 17.902 -0.929 -9.206 1.00 0.00 C ATOM 304 CG GLU B 3 17.720 0.549 -8.834 1.00 0.00 C ATOM 305 CD GLU B 3 18.897 1.393 -9.281 1.00 0.00 C ATOM 306 OE1 GLU B 3 19.036 1.554 -10.517 1.00 0.00 O ATOM 307 OE2 GLU B 3 19.625 1.898 -8.415 1.00 0.00 O ATOM 0 H GLU B 3 15.980 -0.500 -10.562 1.00 0.00 H new ATOM 0 HA GLU B 3 16.723 -2.784 -9.202 1.00 0.00 H new ATOM 0 HB2 GLU B 3 18.691 -1.366 -8.594 1.00 0.00 H new ATOM 0 HB3 GLU B 3 18.224 -1.008 -10.244 1.00 0.00 H new ATOM 0 HG2 GLU B 3 16.806 0.929 -9.291 1.00 0.00 H new ATOM 0 HG3 GLU B 3 17.597 0.639 -7.755 1.00 0.00 H new ATOM 314 N PHE B 4 15.223 -0.766 -7.194 1.00 0.00 N ATOM 315 CA PHE B 4 14.680 -0.660 -5.846 1.00 0.00 C ATOM 316 C PHE B 4 13.195 -1.024 -5.804 1.00 0.00 C ATOM 317 O PHE B 4 12.686 -1.373 -4.741 1.00 0.00 O ATOM 318 CB PHE B 4 14.944 0.744 -5.313 1.00 0.00 C ATOM 319 CG PHE B 4 14.255 1.860 -6.059 1.00 0.00 C ATOM 320 CD1 PHE B 4 12.889 2.109 -5.851 1.00 0.00 C ATOM 321 CD2 PHE B 4 14.992 2.667 -6.935 1.00 0.00 C ATOM 322 CE1 PHE B 4 12.268 3.198 -6.484 1.00 0.00 C ATOM 323 CE2 PHE B 4 14.388 3.782 -7.534 1.00 0.00 C ATOM 324 CZ PHE B 4 13.025 4.051 -7.307 1.00 0.00 C ATOM 0 H PHE B 4 14.798 -0.114 -7.853 1.00 0.00 H new ATOM 0 HA PHE B 4 15.182 -1.380 -5.199 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.634 0.782 -4.269 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.019 0.926 -5.333 1.00 0.00 H new ATOM 0 HD1 PHE B 4 12.315 1.462 -5.204 1.00 0.00 H new ATOM 0 HD2 PHE B 4 16.024 2.431 -7.149 1.00 0.00 H new ATOM 0 HE1 PHE B 4 11.213 3.380 -6.339 1.00 0.00 H new ATOM 0 HE2 PHE B 4 14.969 4.434 -8.169 1.00 0.00 H new ATOM 0 HZ PHE B 4 12.561 4.912 -7.765 1.00 0.00 H new ATOM 334 N ARG B 5 12.514 -1.015 -6.956 1.00 0.00 N ATOM 335 CA ARG B 5 11.232 -1.667 -7.145 1.00 0.00 C ATOM 336 C ARG B 5 11.498 -3.163 -7.310 1.00 0.00 C ATOM 337 O ARG B 5 11.361 -3.714 -8.396 1.00 0.00 O ATOM 338 CB ARG B 5 10.508 -1.046 -8.348 1.00 0.00 C ATOM 339 CG ARG B 5 10.051 0.404 -8.120 1.00 0.00 C ATOM 340 CD ARG B 5 9.174 0.644 -6.885 1.00 0.00 C ATOM 341 NE ARG B 5 8.066 -0.313 -6.792 1.00 0.00 N ATOM 342 CZ ARG B 5 6.878 -0.224 -7.402 1.00 0.00 C ATOM 343 NH1 ARG B 5 6.544 0.813 -8.170 1.00 0.00 N ATOM 344 NH2 ARG B 5 5.996 -1.204 -7.238 1.00 0.00 N ATOM 0 H ARG B 5 12.853 -0.542 -7.794 1.00 0.00 H new ATOM 0 HA ARG B 5 10.573 -1.527 -6.289 1.00 0.00 H new ATOM 0 HB2 ARG B 5 11.170 -1.076 -9.213 1.00 0.00 H new ATOM 0 HB3 ARG B 5 9.638 -1.657 -8.591 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.936 1.035 -8.041 1.00 0.00 H new ATOM 0 HG3 ARG B 5 9.501 0.734 -9.002 1.00 0.00 H new ATOM 0 HD2 ARG B 5 9.788 0.573 -5.987 1.00 0.00 H new ATOM 0 HD3 ARG B 5 8.774 1.657 -6.918 1.00 0.00 H new ATOM 0 HE ARG B 5 8.217 -1.131 -6.201 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.205 1.577 -8.310 1.00 0.00 H new ATOM 0 HH12 ARG B 5 5.628 0.842 -8.617 1.00 0.00 H new ATOM 0 HH21 ARG B 5 6.229 -2.008 -6.655 1.00 0.00 H new ATOM 0 HH22 ARG B 5 5.086 -1.153 -7.695 1.00 0.00 H new ATOM 358 N ARG B 6 11.936 -3.798 -6.221 1.00 0.00 N ATOM 359 CA ARG B 6 12.395 -5.170 -6.143 1.00 0.00 C ATOM 360 C ARG B 6 11.264 -6.068 -5.661 1.00 0.00 C ATOM 361 O ARG B 6 10.466 -5.658 -4.823 1.00 0.00 O ATOM 362 CB ARG B 6 13.566 -5.225 -5.151 1.00 0.00 C ATOM 363 CG ARG B 6 14.845 -4.524 -5.623 1.00 0.00 C ATOM 364 CD ARG B 6 15.581 -5.222 -6.773 1.00 0.00 C ATOM 365 NE ARG B 6 15.005 -4.896 -8.085 1.00 0.00 N ATOM 366 CZ ARG B 6 15.142 -5.609 -9.212 1.00 0.00 C ATOM 367 NH1 ARG B 6 15.810 -6.761 -9.245 1.00 0.00 N ATOM 368 NH2 ARG B 6 14.594 -5.163 -10.341 1.00 0.00 N ATOM 0 H ARG B 6 11.979 -3.330 -5.316 1.00 0.00 H new ATOM 0 HA ARG B 6 12.716 -5.517 -7.125 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.248 -4.775 -4.211 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.797 -6.269 -4.942 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.592 -3.511 -5.936 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.526 -4.435 -4.777 1.00 0.00 H new ATOM 0 HD2 ARG B 6 16.632 -4.932 -6.758 1.00 0.00 H new ATOM 0 HD3 ARG B 6 15.546 -6.301 -6.622 1.00 0.00 H new ATOM 0 HE ARG B 6 14.447 -4.044 -8.144 1.00 0.00 H new ATOM 0 HH11 ARG B 6 16.237 -7.127 -8.394 1.00 0.00 H new ATOM 0 HH12 ARG B 6 15.894 -7.277 -10.121 1.00 0.00 H new ATOM 0 HH21 ARG B 6 14.075 -4.285 -10.344 1.00 0.00 H new ATOM 0 HH22 ARG B 6 14.694 -5.699 -11.203 1.00 0.00 H new ATOM 382 N ASP B 7 11.242 -7.318 -6.139 1.00 0.00 N ATOM 383 CA ASP B 7 10.316 -8.353 -5.674 1.00 0.00 C ATOM 384 C ASP B 7 10.554 -8.719 -4.199 1.00 0.00 C ATOM 385 O ASP B 7 9.703 -9.329 -3.561 1.00 0.00 O ATOM 386 CB ASP B 7 10.454 -9.584 -6.581 1.00 0.00 C ATOM 387 CG ASP B 7 11.593 -10.531 -6.198 1.00 0.00 C ATOM 388 OD1 ASP B 7 12.690 -10.060 -5.856 1.00 0.00 O ATOM 389 OD2 ASP B 7 11.343 -11.752 -6.240 1.00 0.00 O ATOM 0 H ASP B 7 11.876 -7.641 -6.869 1.00 0.00 H new ATOM 0 HA ASP B 7 9.299 -7.967 -5.733 1.00 0.00 H new ATOM 0 HB2 ASP B 7 9.516 -10.139 -6.564 1.00 0.00 H new ATOM 0 HB3 ASP B 7 10.607 -9.248 -7.607 1.00 0.00 H new ATOM 394 N SER B 8 11.725 -8.328 -3.687 1.00 0.00 N ATOM 395 CA SER B 8 12.284 -8.589 -2.372 1.00 0.00 C ATOM 396 C SER B 8 11.499 -7.972 -1.209 1.00 0.00 C ATOM 397 O SER B 8 11.963 -8.053 -0.079 1.00 0.00 O ATOM 398 CB SER B 8 13.713 -8.038 -2.352 1.00 0.00 C ATOM 399 OG SER B 8 14.433 -8.443 -3.492 1.00 0.00 O ATOM 0 H SER B 8 12.364 -7.764 -4.247 1.00 0.00 H new ATOM 0 HA SER B 8 12.243 -9.667 -2.219 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.685 -6.949 -2.305 1.00 0.00 H new ATOM 0 HB3 SER B 8 14.226 -8.383 -1.454 1.00 0.00 H new ATOM 0 HG SER B 8 15.341 -8.076 -3.453 1.00 0.00 H new ATOM 405 N GLY B 9 10.348 -7.342 -1.461 1.00 0.00 N ATOM 406 CA GLY B 9 9.412 -6.885 -0.456 1.00 0.00 C ATOM 407 C GLY B 9 8.019 -7.105 -1.050 1.00 0.00 C ATOM 408 O GLY B 9 7.621 -8.242 -1.258 1.00 0.00 O ATOM 0 H GLY B 9 10.040 -7.133 -2.411 1.00 0.00 H new ATOM 0 HA2 GLY B 9 9.533 -7.442 0.473 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.575 -5.833 -0.220 1.00 0.00 H new ATOM 412 N TYR B 10 7.252 -6.073 -1.388 1.00 0.00 N ATOM 413 CA TYR B 10 7.552 -4.676 -1.219 1.00 0.00 C ATOM 414 C TYR B 10 6.306 -3.866 -1.511 1.00 0.00 C ATOM 415 O TYR B 10 5.565 -4.168 -2.442 1.00 0.00 O ATOM 416 CB TYR B 10 8.658 -4.239 -2.189 1.00 0.00 C ATOM 417 CG TYR B 10 9.815 -3.528 -1.533 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.594 -2.554 -0.540 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.124 -3.851 -1.921 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.675 -1.886 0.046 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.211 -3.186 -1.341 1.00 0.00 C ATOM 422 CZ TYR B 10 11.989 -2.184 -0.369 1.00 0.00 C ATOM 423 OH TYR B 10 13.039 -1.508 0.164 1.00 0.00 O ATOM 0 H TYR B 10 6.338 -6.214 -1.819 1.00 0.00 H new ATOM 0 HA TYR B 10 7.889 -4.512 -0.196 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.036 -5.118 -2.710 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.225 -3.583 -2.944 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.586 -2.322 -0.230 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.293 -4.613 -2.667 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.503 -1.145 0.813 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.219 -3.439 -1.636 1.00 0.00 H new ATOM 0 HH TYR B 10 13.874 -1.837 -0.230 1.00 0.00 H new ATOM 433 N GLU B 11 6.163 -2.776 -0.765 1.00 0.00 N ATOM 434 CA GLU B 11 5.356 -1.640 -1.122 1.00 0.00 C ATOM 435 C GLU B 11 6.217 -0.396 -0.874 1.00 0.00 C ATOM 436 O GLU B 11 6.007 0.341 0.088 1.00 0.00 O ATOM 437 CB GLU B 11 4.065 -1.673 -0.312 1.00 0.00 C ATOM 438 CG GLU B 11 3.067 -0.677 -0.896 1.00 0.00 C ATOM 439 CD GLU B 11 2.068 -0.197 0.137 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.755 -0.967 1.085 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.654 0.952 0.015 1.00 0.00 O ATOM 0 H GLU B 11 6.628 -2.666 0.136 1.00 0.00 H new ATOM 0 HA GLU B 11 5.050 -1.640 -2.168 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.641 -2.677 -0.325 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.271 -1.428 0.730 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.606 0.179 -1.303 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.535 -1.142 -1.725 1.00 0.00 H new ATOM 448 N VAL B 12 7.222 -0.223 -1.745 1.00 0.00 N ATOM 449 CA VAL B 12 8.332 0.726 -1.681 1.00 0.00 C ATOM 450 C VAL B 12 7.907 2.121 -1.233 1.00 0.00 C ATOM 451 O VAL B 12 8.649 2.781 -0.504 1.00 0.00 O ATOM 452 CB VAL B 12 9.008 0.776 -3.073 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.888 2.015 -3.269 1.00 0.00 C ATOM 454 CG2 VAL B 12 9.892 -0.462 -3.270 1.00 0.00 C ATOM 0 H VAL B 12 7.279 -0.798 -2.586 1.00 0.00 H new ATOM 0 HA VAL B 12 9.034 0.379 -0.923 1.00 0.00 H new ATOM 0 HB VAL B 12 8.198 0.811 -3.802 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.333 1.991 -4.264 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.280 2.913 -3.165 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.678 2.023 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.364 -0.420 -4.252 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.661 -0.486 -2.498 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.280 -1.361 -3.201 1.00 0.00 H new ATOM 464 N HIS B 13 6.733 2.563 -1.691 1.00 0.00 N ATOM 465 CA HIS B 13 6.329 3.951 -1.637 1.00 0.00 C ATOM 466 C HIS B 13 6.131 4.480 -0.225 1.00 0.00 C ATOM 467 O HIS B 13 6.214 5.687 -0.061 1.00 0.00 O ATOM 468 CB HIS B 13 5.048 4.127 -2.444 1.00 0.00 C ATOM 469 CG HIS B 13 5.191 3.620 -3.851 1.00 0.00 C ATOM 470 ND1 HIS B 13 4.358 2.723 -4.461 1.00 0.00 N ATOM 471 CD2 HIS B 13 6.262 3.803 -4.682 1.00 0.00 C ATOM 472 CE1 HIS B 13 4.911 2.367 -5.627 1.00 0.00 C ATOM 473 NE2 HIS B 13 6.082 2.989 -5.802 1.00 0.00 N ATOM 0 H HIS B 13 6.035 1.951 -2.113 1.00 0.00 H new ATOM 0 HA HIS B 13 7.144 4.536 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.233 3.598 -1.950 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.776 5.182 -2.465 1.00 0.00 H new ATOM 0 HD2 HIS B 13 7.099 4.461 -4.503 1.00 0.00 H new ATOM 0 HE1 HIS B 13 4.472 1.674 -6.329 1.00 0.00 H new ATOM 0 HE2 HIS B 13 6.716 2.889 -6.595 1.00 0.00 H new ATOM 481 N HIS B 14 5.931 3.620 0.782 1.00 0.00 N ATOM 482 CA HIS B 14 6.053 4.016 2.183 1.00 0.00 C ATOM 483 C HIS B 14 6.722 2.936 3.041 1.00 0.00 C ATOM 484 O HIS B 14 6.848 3.131 4.247 1.00 0.00 O ATOM 485 CB HIS B 14 4.704 4.481 2.753 1.00 0.00 C ATOM 486 CG HIS B 14 3.714 3.374 2.991 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.637 2.578 4.109 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.713 2.983 2.150 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.616 1.728 3.945 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.019 1.939 2.765 1.00 0.00 N ATOM 0 H HIS B 14 5.683 2.640 0.646 1.00 0.00 H new ATOM 0 HA HIS B 14 6.723 4.875 2.219 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.881 5.002 3.694 1.00 0.00 H new ATOM 0 HB3 HIS B 14 4.264 5.204 2.067 1.00 0.00 H new ATOM 0 HD1 HIS B 14 4.251 2.627 4.922 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.496 3.406 1.180 1.00 0.00 H new ATOM 0 HE1 HIS B 14 2.316 0.978 4.662 1.00 0.00 H new ATOM 498 N GLN B 15 7.192 1.834 2.436 1.00 0.00 N ATOM 499 CA GLN B 15 8.165 0.937 3.038 1.00 0.00 C ATOM 500 C GLN B 15 9.582 1.469 2.772 1.00 0.00 C ATOM 501 O GLN B 15 9.754 2.659 2.508 1.00 0.00 O ATOM 502 CB GLN B 15 7.957 -0.500 2.541 1.00 0.00 C ATOM 503 CG GLN B 15 6.613 -1.082 3.001 1.00 0.00 C ATOM 504 CD GLN B 15 6.398 -2.510 2.503 1.00 0.00 C ATOM 505 OE1 GLN B 15 7.285 -3.123 1.918 1.00 0.00 O ATOM 506 NE2 GLN B 15 5.206 -3.055 2.723 1.00 0.00 N ATOM 0 H GLN B 15 6.897 1.546 1.503 1.00 0.00 H new ATOM 0 HA GLN B 15 8.026 0.905 4.119 1.00 0.00 H new ATOM 0 HB2 GLN B 15 8.005 -0.517 1.452 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.768 -1.130 2.906 1.00 0.00 H new ATOM 0 HG2 GLN B 15 6.568 -1.069 4.090 1.00 0.00 H new ATOM 0 HG3 GLN B 15 5.803 -0.448 2.641 1.00 0.00 H new ATOM 0 HE21 GLN B 15 4.485 -2.524 3.212 1.00 0.00 H new ATOM 0 HE22 GLN B 15 5.012 -4.004 2.403 1.00 0.00 H new ATOM 515 N LYS B 16 10.606 0.611 2.852 1.00 0.00 N ATOM 516 CA LYS B 16 12.010 1.006 2.765 1.00 0.00 C ATOM 517 C LYS B 16 12.442 1.487 1.368 1.00 0.00 C ATOM 518 O LYS B 16 13.609 1.811 1.189 1.00 0.00 O ATOM 519 CB LYS B 16 12.917 -0.137 3.260 1.00 0.00 C ATOM 520 CG LYS B 16 12.545 -0.643 4.655 1.00 0.00 C ATOM 521 CD LYS B 16 13.599 -1.632 5.172 1.00 0.00 C ATOM 522 CE LYS B 16 13.141 -2.352 6.439 1.00 0.00 C ATOM 523 NZ LYS B 16 12.029 -3.271 6.160 1.00 0.00 N ATOM 0 H LYS B 16 10.476 -0.392 2.981 1.00 0.00 H new ATOM 0 HA LYS B 16 12.123 1.872 3.417 1.00 0.00 H new ATOM 0 HB2 LYS B 16 12.863 -0.966 2.554 1.00 0.00 H new ATOM 0 HB3 LYS B 16 13.951 0.207 3.270 1.00 0.00 H new ATOM 0 HG2 LYS B 16 12.461 0.199 5.342 1.00 0.00 H new ATOM 0 HG3 LYS B 16 11.569 -1.127 4.623 1.00 0.00 H new ATOM 0 HD2 LYS B 16 13.817 -2.367 4.397 1.00 0.00 H new ATOM 0 HD3 LYS B 16 14.527 -1.098 5.375 1.00 0.00 H new ATOM 0 HE2 LYS B 16 13.976 -2.908 6.866 1.00 0.00 H new ATOM 0 HE3 LYS B 16 12.831 -1.619 7.184 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 11.907 -3.922 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 11.154 -2.726 6.021 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 12.237 -3.816 5.299 1.00 0.00 H new HETATM 537 N NH2 B 17 11.555 1.551 0.370 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.699 0.680 1.807 1.00 0.00 ZN