USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 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 Set 1.1: A 14 HIS : no HD1:sc= 0.181 K(o=0.46,f=-1.3) USER MOD Set 1.2: B 14 HIS : no HD1:sc= 0.281 K(o=0.46,f=-1.9) USER MOD Set 2.1: A 10 TYR OH : rot 11:sc= 1.15 USER MOD Set 2.2: A 15 GLN : amide:sc= 0.857 K(o=2,f=-0.0077) USER MOD Single : A 1 ASP N :NH3+ 139:sc= 0.0439 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HE2:sc= 1.05 K(o=1,f=-3.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 1 ASP N :NH3+ -178:sc= -0.0696 (180deg=-0.0767) USER MOD Single : B 8 SER OG : rot 62:sc= 0.668 USER MOD Single : B 10 TYR OH : rot -148:sc= 1.07 USER MOD Single : B 13 HIS : no HD1:sc= -0.0163 X(o=-0.016,f=0) USER MOD Single : B 15 GLN : amide:sc= -0.915 X(o=-0.91,f=-1.4) USER MOD Single : B 16 LYS NZ :NH3+ -178:sc= 0.72 (180deg=0.717) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 -13.411 -4.287 -1.297 1.00 0.00 N ATOM 8 CA ASP A 1 -14.799 -4.351 -0.876 1.00 0.00 C ATOM 9 C ASP A 1 -15.408 -2.951 -0.817 1.00 0.00 C ATOM 10 O ASP A 1 -14.712 -1.991 -0.506 1.00 0.00 O ATOM 11 CB ASP A 1 -14.884 -5.013 0.498 1.00 0.00 C ATOM 12 CG ASP A 1 -16.289 -5.519 0.755 1.00 0.00 C ATOM 13 OD1 ASP A 1 -17.174 -4.707 1.045 1.00 0.00 O ATOM 14 OD2 ASP A 1 -16.476 -6.748 0.623 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.846 -4.954 -0.734 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.342 -4.539 -2.304 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.050 -3.322 -1.156 1.00 0.00 H new ATOM 0 HA ASP A 1 -15.360 -4.940 -1.601 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.177 -5.840 0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.601 -4.299 1.271 1.00 0.00 H new ATOM 19 N ALA A 2 -16.719 -2.861 -1.061 1.00 0.00 N ATOM 20 CA ALA A 2 -17.503 -1.639 -0.974 1.00 0.00 C ATOM 21 C ALA A 2 -17.296 -0.926 0.360 1.00 0.00 C ATOM 22 O ALA A 2 -17.033 0.273 0.365 1.00 0.00 O ATOM 23 CB ALA A 2 -18.977 -2.003 -1.156 1.00 0.00 C ATOM 0 H ALA A 2 -17.277 -3.670 -1.334 1.00 0.00 H new ATOM 0 HA ALA A 2 -17.178 -0.952 -1.755 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -19.585 -1.100 -1.094 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -19.119 -2.470 -2.131 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -19.279 -2.698 -0.373 1.00 0.00 H new ATOM 29 N GLU A 3 -17.355 -1.664 1.474 1.00 0.00 N ATOM 30 CA GLU A 3 -17.227 -1.111 2.815 1.00 0.00 C ATOM 31 C GLU A 3 -15.814 -0.656 3.164 1.00 0.00 C ATOM 32 O GLU A 3 -15.658 0.022 4.168 1.00 0.00 O ATOM 33 CB GLU A 3 -17.705 -2.129 3.846 1.00 0.00 C ATOM 34 CG GLU A 3 -16.749 -3.316 3.995 1.00 0.00 C ATOM 35 CD GLU A 3 -17.440 -4.477 4.679 1.00 0.00 C ATOM 36 OE1 GLU A 3 -18.023 -4.257 5.747 1.00 0.00 O ATOM 37 OE2 GLU A 3 -17.392 -5.595 4.113 1.00 0.00 O ATOM 0 H GLU A 3 -17.495 -2.674 1.463 1.00 0.00 H new ATOM 0 HA GLU A 3 -17.853 -0.219 2.834 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -17.818 -1.636 4.811 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -18.690 -2.496 3.558 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -16.391 -3.627 3.013 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -15.875 -3.015 4.573 1.00 0.00 H new ATOM 44 N PHE A 4 -14.792 -1.021 2.385 1.00 0.00 N ATOM 45 CA PHE A 4 -13.436 -0.518 2.576 1.00 0.00 C ATOM 46 C PHE A 4 -13.042 0.505 1.525 1.00 0.00 C ATOM 47 O PHE A 4 -12.182 1.325 1.819 1.00 0.00 O ATOM 48 CB PHE A 4 -12.454 -1.682 2.617 1.00 0.00 C ATOM 49 CG PHE A 4 -12.819 -2.738 3.638 1.00 0.00 C ATOM 50 CD1 PHE A 4 -13.224 -2.379 4.940 1.00 0.00 C ATOM 51 CD2 PHE A 4 -12.762 -4.090 3.273 1.00 0.00 C ATOM 52 CE1 PHE A 4 -13.566 -3.378 5.867 1.00 0.00 C ATOM 53 CE2 PHE A 4 -13.119 -5.089 4.191 1.00 0.00 C ATOM 54 CZ PHE A 4 -13.520 -4.733 5.490 1.00 0.00 C ATOM 0 H PHE A 4 -14.885 -1.673 1.606 1.00 0.00 H new ATOM 0 HA PHE A 4 -13.405 0.005 3.532 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -12.406 -2.142 1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.458 -1.300 2.840 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.271 -1.338 5.224 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.441 -4.364 2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -13.864 -3.106 6.869 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.086 -6.129 3.900 1.00 0.00 H new ATOM 0 HZ PHE A 4 -13.793 -5.500 6.200 1.00 0.00 H new ATOM 64 N ARG A 5 -13.701 0.532 0.360 1.00 0.00 N ATOM 65 CA ARG A 5 -13.573 1.592 -0.627 1.00 0.00 C ATOM 66 C ARG A 5 -14.348 2.824 -0.143 1.00 0.00 C ATOM 67 O ARG A 5 -15.332 3.235 -0.752 1.00 0.00 O ATOM 68 CB ARG A 5 -14.045 1.096 -2.007 1.00 0.00 C ATOM 69 CG ARG A 5 -13.155 0.046 -2.698 1.00 0.00 C ATOM 70 CD ARG A 5 -11.642 0.282 -2.616 1.00 0.00 C ATOM 71 NE ARG A 5 -11.249 1.631 -3.051 1.00 0.00 N ATOM 72 CZ ARG A 5 -10.066 1.979 -3.576 1.00 0.00 C ATOM 73 NH1 ARG A 5 -9.128 1.075 -3.858 1.00 0.00 N ATOM 74 NH2 ARG A 5 -9.811 3.263 -3.827 1.00 0.00 N ATOM 0 H ARG A 5 -14.350 -0.202 0.079 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.528 1.880 -0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -15.045 0.676 -1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -14.133 1.958 -2.668 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.374 -0.929 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.438 -0.004 -3.750 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.310 0.126 -1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.130 -0.457 -3.233 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.942 2.371 -2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.301 0.087 -3.675 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -8.237 1.372 -4.257 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.514 3.973 -3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -8.913 3.536 -4.226 1.00 0.00 H new ATOM 88 N ARG A 6 -13.889 3.385 0.981 1.00 0.00 N ATOM 89 CA ARG A 6 -14.437 4.522 1.697 1.00 0.00 C ATOM 90 C ARG A 6 -13.662 5.787 1.338 1.00 0.00 C ATOM 91 O ARG A 6 -12.478 5.726 1.012 1.00 0.00 O ATOM 92 CB ARG A 6 -14.326 4.270 3.209 1.00 0.00 C ATOM 93 CG ARG A 6 -14.963 2.964 3.706 1.00 0.00 C ATOM 94 CD ARG A 6 -16.488 2.911 3.614 1.00 0.00 C ATOM 95 NE ARG A 6 -16.979 2.596 2.266 1.00 0.00 N ATOM 96 CZ ARG A 6 -17.886 3.302 1.575 1.00 0.00 C ATOM 97 NH1 ARG A 6 -18.364 4.469 2.015 1.00 0.00 N ATOM 98 NH2 ARG A 6 -18.329 2.835 0.410 1.00 0.00 N ATOM 0 H ARG A 6 -13.057 3.019 1.444 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.483 4.652 1.418 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.271 4.268 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.790 5.104 3.735 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -14.551 2.135 3.131 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -14.671 2.808 4.745 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.861 2.163 4.313 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -16.897 3.872 3.927 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.596 1.765 1.815 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.040 4.851 2.904 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.053 4.979 1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -17.979 1.947 0.050 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -19.019 3.365 -0.123 1.00 0.00 H new ATOM 112 N ASP A 7 -14.323 6.940 1.467 1.00 0.00 N ATOM 113 CA ASP A 7 -13.709 8.260 1.344 1.00 0.00 C ATOM 114 C ASP A 7 -12.675 8.527 2.446 1.00 0.00 C ATOM 115 O ASP A 7 -11.608 9.064 2.165 1.00 0.00 O ATOM 116 CB ASP A 7 -14.807 9.337 1.344 1.00 0.00 C ATOM 117 CG ASP A 7 -15.621 9.457 2.637 1.00 0.00 C ATOM 118 OD1 ASP A 7 -15.873 8.418 3.287 1.00 0.00 O ATOM 119 OD2 ASP A 7 -16.014 10.583 2.970 1.00 0.00 O ATOM 0 H ASP A 7 -15.323 6.980 1.664 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.167 8.294 0.399 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -14.344 10.302 1.137 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -15.493 9.130 0.523 1.00 0.00 H new ATOM 124 N SER A 8 -12.984 8.143 3.688 1.00 0.00 N ATOM 125 CA SER A 8 -12.204 8.439 4.880 1.00 0.00 C ATOM 126 C SER A 8 -11.058 7.443 5.078 1.00 0.00 C ATOM 127 O SER A 8 -11.057 6.664 6.023 1.00 0.00 O ATOM 128 CB SER A 8 -13.148 8.494 6.087 1.00 0.00 C ATOM 129 OG SER A 8 -14.098 9.517 5.898 1.00 0.00 O ATOM 0 H SER A 8 -13.820 7.595 3.892 1.00 0.00 H new ATOM 0 HA SER A 8 -11.725 9.411 4.764 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.651 7.535 6.212 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.579 8.676 6.999 1.00 0.00 H new ATOM 0 HG SER A 8 -14.701 9.550 6.669 1.00 0.00 H new ATOM 135 N GLY A 9 -10.062 7.468 4.193 1.00 0.00 N ATOM 136 CA GLY A 9 -8.852 6.681 4.303 1.00 0.00 C ATOM 137 C GLY A 9 -7.938 7.132 3.171 1.00 0.00 C ATOM 138 O GLY A 9 -7.841 8.317 2.878 1.00 0.00 O ATOM 0 H GLY A 9 -10.083 8.055 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.376 6.835 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.073 5.617 4.223 1.00 0.00 H new ATOM 142 N TYR A 10 -7.258 6.249 2.458 1.00 0.00 N ATOM 143 CA TYR A 10 -7.190 4.816 2.588 1.00 0.00 C ATOM 144 C TYR A 10 -6.078 4.331 1.672 1.00 0.00 C ATOM 145 O TYR A 10 -5.799 4.930 0.637 1.00 0.00 O ATOM 146 CB TYR A 10 -8.506 4.177 2.128 1.00 0.00 C ATOM 147 CG TYR A 10 -9.124 3.197 3.097 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.370 2.155 3.672 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.483 3.333 3.408 1.00 0.00 C ATOM 150 CE1 TYR A 10 -8.978 1.240 4.546 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.097 2.426 4.279 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.357 1.364 4.834 1.00 0.00 C ATOM 153 OH TYR A 10 -10.988 0.492 5.665 1.00 0.00 O ATOM 0 H TYR A 10 -6.674 6.566 1.684 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.008 4.545 3.628 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.227 4.971 1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.330 3.665 1.182 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.320 2.060 3.439 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.057 4.139 2.975 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.397 0.448 4.995 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.142 2.541 4.526 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.323 -0.063 6.123 1.00 0.00 H new ATOM 163 N GLU A 11 -5.546 3.164 1.997 1.00 0.00 N ATOM 164 CA GLU A 11 -5.036 2.235 1.029 1.00 0.00 C ATOM 165 C GLU A 11 -5.534 0.867 1.482 1.00 0.00 C ATOM 166 O GLU A 11 -5.012 0.269 2.426 1.00 0.00 O ATOM 167 CB GLU A 11 -3.523 2.338 0.984 1.00 0.00 C ATOM 168 CG GLU A 11 -2.979 1.595 -0.238 1.00 0.00 C ATOM 169 CD GLU A 11 -1.571 1.103 0.031 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.827 1.801 0.734 1.00 0.00 O ATOM 171 OE2 GLU A 11 -1.249 -0.013 -0.419 1.00 0.00 O ATOM 0 H GLU A 11 -5.460 2.840 2.960 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.376 2.432 0.012 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.224 3.385 0.945 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.095 1.918 1.894 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.627 0.752 -0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.982 2.256 -1.105 1.00 0.00 H new ATOM 178 N VAL A 12 -6.604 0.421 0.822 1.00 0.00 N ATOM 179 CA VAL A 12 -7.433 -0.706 1.225 1.00 0.00 C ATOM 180 C VAL A 12 -6.682 -2.034 1.206 1.00 0.00 C ATOM 181 O VAL A 12 -7.137 -2.976 1.848 1.00 0.00 O ATOM 182 CB VAL A 12 -8.713 -0.702 0.364 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.550 -1.988 0.432 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.583 0.443 0.879 1.00 0.00 C ATOM 0 H VAL A 12 -6.926 0.856 -0.043 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.719 -0.590 2.270 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.398 -0.602 -0.675 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.427 -1.885 -0.207 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.949 -2.831 0.091 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.868 -2.161 1.460 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.505 0.488 0.300 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.822 0.274 1.929 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -9.043 1.385 0.776 1.00 0.00 H new ATOM 194 N HIS A 13 -5.510 -2.106 0.560 1.00 0.00 N ATOM 195 CA HIS A 13 -4.699 -3.309 0.571 1.00 0.00 C ATOM 196 C HIS A 13 -4.303 -3.765 1.981 1.00 0.00 C ATOM 197 O HIS A 13 -4.014 -4.941 2.173 1.00 0.00 O ATOM 198 CB HIS A 13 -3.392 -3.097 -0.190 1.00 0.00 C ATOM 199 CG HIS A 13 -3.510 -2.617 -1.608 1.00 0.00 C ATOM 200 ND1 HIS A 13 -2.786 -1.598 -2.173 1.00 0.00 N ATOM 201 CD2 HIS A 13 -4.272 -3.161 -2.599 1.00 0.00 C ATOM 202 CE1 HIS A 13 -3.118 -1.515 -3.466 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.024 -2.456 -3.777 1.00 0.00 N ATOM 0 H HIS A 13 -5.110 -1.336 0.024 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.327 -4.068 0.103 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.788 -2.378 0.364 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.843 -4.039 -0.194 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -2.111 -1.005 -1.690 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.951 -3.994 -2.491 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -2.715 -0.794 -4.161 1.00 0.00 H new ATOM 211 N HIS A 14 -4.260 -2.846 2.951 1.00 0.00 N ATOM 212 CA HIS A 14 -3.822 -3.121 4.314 1.00 0.00 C ATOM 213 C HIS A 14 -4.993 -3.305 5.284 1.00 0.00 C ATOM 214 O HIS A 14 -4.762 -3.404 6.485 1.00 0.00 O ATOM 215 CB HIS A 14 -2.890 -1.991 4.760 1.00 0.00 C ATOM 216 CG HIS A 14 -1.706 -1.864 3.845 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.750 -2.823 3.619 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.476 -0.851 2.960 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.024 -2.406 2.608 1.00 0.00 C ATOM 220 NE2 HIS A 14 -0.377 -1.205 2.176 1.00 0.00 N ATOM 0 H HIS A 14 -4.534 -1.875 2.804 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.285 -4.070 4.326 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.440 -1.050 4.779 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.547 -2.180 5.777 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.044 0.064 2.880 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.855 -2.961 2.199 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.038 -0.657 1.423 1.00 0.00 H new ATOM 228 N GLN A 15 -6.242 -3.343 4.805 1.00 0.00 N ATOM 229 CA GLN A 15 -7.401 -3.521 5.649 1.00 0.00 C ATOM 230 C GLN A 15 -7.553 -4.990 6.033 1.00 0.00 C ATOM 231 O GLN A 15 -7.225 -5.350 7.156 1.00 0.00 O ATOM 232 CB GLN A 15 -8.624 -2.946 4.943 1.00 0.00 C ATOM 233 CG GLN A 15 -9.911 -3.135 5.744 1.00 0.00 C ATOM 234 CD GLN A 15 -9.860 -2.495 7.127 1.00 0.00 C ATOM 235 OE1 GLN A 15 -9.632 -1.300 7.242 1.00 0.00 O ATOM 236 NE2 GLN A 15 -10.056 -3.264 8.190 1.00 0.00 N ATOM 0 H GLN A 15 -6.465 -3.249 3.814 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.284 -2.976 6.586 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.467 -1.883 4.761 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.734 -3.423 3.969 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -10.744 -2.710 5.185 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.110 -4.201 5.852 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.245 -4.259 8.072 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -10.018 -2.860 9.126 1.00 0.00 H new ATOM 245 N LYS A 16 -8.064 -5.828 5.124 1.00 0.00 N ATOM 246 CA LYS A 16 -8.433 -7.201 5.434 1.00 0.00 C ATOM 247 C LYS A 16 -7.222 -8.127 5.567 1.00 0.00 C ATOM 248 O LYS A 16 -7.306 -9.110 6.292 1.00 0.00 O ATOM 249 CB LYS A 16 -9.449 -7.682 4.391 1.00 0.00 C ATOM 250 CG LYS A 16 -9.959 -9.088 4.720 1.00 0.00 C ATOM 251 CD LYS A 16 -11.209 -9.428 3.918 1.00 0.00 C ATOM 252 CE LYS A 16 -11.636 -10.842 4.300 1.00 0.00 C ATOM 253 NZ LYS A 16 -12.926 -11.171 3.695 1.00 0.00 N ATOM 0 H LYS A 16 -8.231 -5.566 4.152 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.900 -7.231 6.418 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.289 -6.988 4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.988 -7.682 3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.179 -9.819 4.507 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -10.179 -9.157 5.785 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.006 -8.717 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.006 -9.366 2.849 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.881 -11.557 3.972 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -11.705 -10.927 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -13.200 -12.137 3.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -13.647 -10.500 4.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -12.849 -11.111 2.660 1.00 0.00 H new ATOM 277 N ASP B 1 20.268 4.617 -3.320 1.00 0.00 N ATOM 278 CA ASP B 1 19.021 4.128 -2.737 1.00 0.00 C ATOM 279 C ASP B 1 19.001 2.617 -2.518 1.00 0.00 C ATOM 280 O ASP B 1 18.123 2.137 -1.806 1.00 0.00 O ATOM 281 CB ASP B 1 17.886 4.426 -3.719 1.00 0.00 C ATOM 282 CG ASP B 1 17.509 5.891 -3.767 1.00 0.00 C ATOM 283 OD1 ASP B 1 17.408 6.502 -2.700 1.00 0.00 O ATOM 284 OD2 ASP B 1 17.294 6.391 -4.892 1.00 0.00 O ATOM 0 H1 ASP B 1 20.227 5.652 -3.410 1.00 0.00 H new ATOM 0 H2 ASP B 1 21.065 4.354 -2.706 1.00 0.00 H new ATOM 0 H3 ASP B 1 20.401 4.193 -4.260 1.00 0.00 H new ATOM 0 HA ASP B 1 18.915 4.623 -1.772 1.00 0.00 H new ATOM 0 HB2 ASP B 1 18.182 4.101 -4.716 1.00 0.00 H new ATOM 0 HB3 ASP B 1 17.010 3.841 -3.440 1.00 0.00 H new ATOM 289 N ALA B 2 19.922 1.884 -3.156 1.00 0.00 N ATOM 290 CA ALA B 2 19.952 0.429 -3.240 1.00 0.00 C ATOM 291 C ALA B 2 19.699 -0.271 -1.904 1.00 0.00 C ATOM 292 O ALA B 2 19.003 -1.280 -1.884 1.00 0.00 O ATOM 293 CB ALA B 2 21.316 0.019 -3.792 1.00 0.00 C ATOM 0 H ALA B 2 20.702 2.317 -3.650 1.00 0.00 H new ATOM 0 HA ALA B 2 19.139 0.116 -3.895 1.00 0.00 H new ATOM 0 HB1 ALA B 2 21.367 -1.067 -3.866 1.00 0.00 H new ATOM 0 HB2 ALA B 2 21.455 0.457 -4.780 1.00 0.00 H new ATOM 0 HB3 ALA B 2 22.101 0.374 -3.124 1.00 0.00 H new ATOM 299 N GLU B 3 20.221 0.288 -0.806 1.00 0.00 N ATOM 300 CA GLU B 3 20.147 -0.249 0.547 1.00 0.00 C ATOM 301 C GLU B 3 18.725 -0.539 1.015 1.00 0.00 C ATOM 302 O GLU B 3 18.528 -1.526 1.714 1.00 0.00 O ATOM 303 CB GLU B 3 20.856 0.704 1.513 1.00 0.00 C ATOM 304 CG GLU B 3 20.268 2.126 1.521 1.00 0.00 C ATOM 305 CD GLU B 3 21.041 3.089 2.410 1.00 0.00 C ATOM 306 OE1 GLU B 3 21.781 2.619 3.301 1.00 0.00 O ATOM 307 OE2 GLU B 3 20.885 4.303 2.216 1.00 0.00 O ATOM 0 H GLU B 3 20.731 1.171 -0.845 1.00 0.00 H new ATOM 0 HA GLU B 3 20.652 -1.215 0.535 1.00 0.00 H new ATOM 0 HB2 GLU B 3 20.802 0.292 2.521 1.00 0.00 H new ATOM 0 HB3 GLU B 3 21.912 0.758 1.247 1.00 0.00 H new ATOM 0 HG2 GLU B 3 20.255 2.513 0.502 1.00 0.00 H new ATOM 0 HG3 GLU B 3 19.232 2.082 1.858 1.00 0.00 H new ATOM 314 N PHE B 4 17.743 0.270 0.610 1.00 0.00 N ATOM 315 CA PHE B 4 16.335 0.003 0.858 1.00 0.00 C ATOM 316 C PHE B 4 15.593 -0.365 -0.419 1.00 0.00 C ATOM 317 O PHE B 4 14.510 -0.927 -0.320 1.00 0.00 O ATOM 318 CB PHE B 4 15.690 1.210 1.525 1.00 0.00 C ATOM 319 CG PHE B 4 15.386 2.345 0.581 1.00 0.00 C ATOM 320 CD1 PHE B 4 14.149 2.395 -0.085 1.00 0.00 C ATOM 321 CD2 PHE B 4 16.351 3.333 0.349 1.00 0.00 C ATOM 322 CE1 PHE B 4 13.849 3.478 -0.928 1.00 0.00 C ATOM 323 CE2 PHE B 4 16.054 4.409 -0.501 1.00 0.00 C ATOM 324 CZ PHE B 4 14.803 4.487 -1.138 1.00 0.00 C ATOM 0 H PHE B 4 17.911 1.135 0.096 1.00 0.00 H new ATOM 0 HA PHE B 4 16.268 -0.856 1.526 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.765 0.894 2.006 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.351 1.573 2.312 1.00 0.00 H new ATOM 0 HD1 PHE B 4 13.430 1.601 0.051 1.00 0.00 H new ATOM 0 HD2 PHE B 4 17.320 3.267 0.822 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.886 3.535 -1.414 1.00 0.00 H new ATOM 0 HE2 PHE B 4 16.790 5.182 -0.667 1.00 0.00 H new ATOM 0 HZ PHE B 4 14.576 5.320 -1.787 1.00 0.00 H new ATOM 334 N ARG B 5 16.157 -0.097 -1.603 1.00 0.00 N ATOM 335 CA ARG B 5 15.647 -0.612 -2.864 1.00 0.00 C ATOM 336 C ARG B 5 16.143 -2.045 -3.079 1.00 0.00 C ATOM 337 O ARG B 5 16.706 -2.396 -4.111 1.00 0.00 O ATOM 338 CB ARG B 5 15.956 0.363 -4.004 1.00 0.00 C ATOM 339 CG ARG B 5 15.214 1.702 -3.857 1.00 0.00 C ATOM 340 CD ARG B 5 13.704 1.597 -3.611 1.00 0.00 C ATOM 341 NE ARG B 5 13.008 0.818 -4.642 1.00 0.00 N ATOM 342 CZ ARG B 5 12.110 1.289 -5.516 1.00 0.00 C ATOM 343 NH1 ARG B 5 11.911 2.594 -5.681 1.00 0.00 N ATOM 344 NH2 ARG B 5 11.374 0.436 -6.226 1.00 0.00 N ATOM 0 H ARG B 5 16.986 0.488 -1.706 1.00 0.00 H new ATOM 0 HA ARG B 5 14.559 -0.680 -2.842 1.00 0.00 H new ATOM 0 HB2 ARG B 5 17.030 0.549 -4.037 1.00 0.00 H new ATOM 0 HB3 ARG B 5 15.683 -0.097 -4.954 1.00 0.00 H new ATOM 0 HG2 ARG B 5 15.661 2.256 -3.032 1.00 0.00 H new ATOM 0 HG3 ARG B 5 15.377 2.289 -4.761 1.00 0.00 H new ATOM 0 HD2 ARG B 5 13.531 1.138 -2.638 1.00 0.00 H new ATOM 0 HD3 ARG B 5 13.277 2.599 -3.571 1.00 0.00 H new ATOM 0 HE ARG B 5 13.229 -0.176 -4.698 1.00 0.00 H new ATOM 0 HH11 ARG B 5 12.450 3.265 -5.134 1.00 0.00 H new ATOM 0 HH12 ARG B 5 11.220 2.923 -6.355 1.00 0.00 H new ATOM 0 HH21 ARG B 5 11.496 -0.569 -6.102 1.00 0.00 H new ATOM 0 HH22 ARG B 5 10.688 0.788 -6.894 1.00 0.00 H new ATOM 358 N ARG B 6 15.905 -2.867 -2.057 1.00 0.00 N ATOM 359 CA ARG B 6 16.109 -4.296 -1.989 1.00 0.00 C ATOM 360 C ARG B 6 15.084 -5.011 -2.873 1.00 0.00 C ATOM 361 O ARG B 6 13.970 -4.530 -3.063 1.00 0.00 O ATOM 362 CB ARG B 6 15.901 -4.714 -0.529 1.00 0.00 C ATOM 363 CG ARG B 6 16.808 -4.041 0.511 1.00 0.00 C ATOM 364 CD ARG B 6 18.266 -4.493 0.503 1.00 0.00 C ATOM 365 NE ARG B 6 19.044 -3.861 -0.568 1.00 0.00 N ATOM 366 CZ ARG B 6 19.797 -4.483 -1.487 1.00 0.00 C ATOM 367 NH1 ARG B 6 19.961 -5.803 -1.496 1.00 0.00 N ATOM 368 NH2 ARG B 6 20.411 -3.773 -2.430 1.00 0.00 N ATOM 0 H ARG B 6 15.530 -2.506 -1.180 1.00 0.00 H new ATOM 0 HA ARG B 6 17.108 -4.559 -2.335 1.00 0.00 H new ATOM 0 HB2 ARG B 6 14.864 -4.511 -0.260 1.00 0.00 H new ATOM 0 HB3 ARG B 6 16.043 -5.792 -0.459 1.00 0.00 H new ATOM 0 HG2 ARG B 6 16.779 -2.963 0.349 1.00 0.00 H new ATOM 0 HG3 ARG B 6 16.394 -4.226 1.502 1.00 0.00 H new ATOM 0 HD2 ARG B 6 18.721 -4.258 1.465 1.00 0.00 H new ATOM 0 HD3 ARG B 6 18.307 -5.576 0.387 1.00 0.00 H new ATOM 0 HE ARG B 6 19.009 -2.843 -0.619 1.00 0.00 H new ATOM 0 HH11 ARG B 6 19.506 -6.378 -0.787 1.00 0.00 H new ATOM 0 HH12 ARG B 6 20.542 -6.240 -2.212 1.00 0.00 H new ATOM 0 HH21 ARG B 6 20.308 -2.758 -2.453 1.00 0.00 H new ATOM 0 HH22 ARG B 6 20.984 -4.243 -3.130 1.00 0.00 H new ATOM 382 N ASP B 7 15.442 -6.192 -3.370 1.00 0.00 N ATOM 383 CA ASP B 7 14.580 -7.037 -4.190 1.00 0.00 C ATOM 384 C ASP B 7 13.337 -7.534 -3.447 1.00 0.00 C ATOM 385 O ASP B 7 12.260 -7.594 -4.027 1.00 0.00 O ATOM 386 CB ASP B 7 15.388 -8.226 -4.731 1.00 0.00 C ATOM 387 CG ASP B 7 16.268 -8.965 -3.717 1.00 0.00 C ATOM 388 OD1 ASP B 7 16.044 -8.849 -2.495 1.00 0.00 O ATOM 389 OD2 ASP B 7 17.186 -9.660 -4.179 1.00 0.00 O ATOM 0 H ASP B 7 16.364 -6.598 -3.209 1.00 0.00 H new ATOM 0 HA ASP B 7 14.219 -6.421 -5.014 1.00 0.00 H new ATOM 0 HB2 ASP B 7 14.692 -8.943 -5.167 1.00 0.00 H new ATOM 0 HB3 ASP B 7 16.025 -7.868 -5.540 1.00 0.00 H new ATOM 394 N SER B 8 13.479 -7.907 -2.178 1.00 0.00 N ATOM 395 CA SER B 8 12.471 -8.632 -1.433 1.00 0.00 C ATOM 396 C SER B 8 11.470 -7.639 -0.847 1.00 0.00 C ATOM 397 O SER B 8 11.869 -6.757 -0.095 1.00 0.00 O ATOM 398 CB SER B 8 13.163 -9.475 -0.354 1.00 0.00 C ATOM 399 OG SER B 8 14.112 -10.353 -0.926 1.00 0.00 O ATOM 0 H SER B 8 14.318 -7.706 -1.634 1.00 0.00 H new ATOM 0 HA SER B 8 11.916 -9.311 -2.080 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.656 -8.819 0.364 1.00 0.00 H new ATOM 0 HB3 SER B 8 12.418 -10.049 0.197 1.00 0.00 H new ATOM 0 HG SER B 8 14.811 -9.832 -1.374 1.00 0.00 H new ATOM 405 N GLY B 9 10.179 -7.756 -1.182 1.00 0.00 N ATOM 406 CA GLY B 9 9.130 -6.894 -0.672 1.00 0.00 C ATOM 407 C GLY B 9 7.961 -6.955 -1.655 1.00 0.00 C ATOM 408 O GLY B 9 7.600 -8.034 -2.103 1.00 0.00 O ATOM 0 H GLY B 9 9.838 -8.469 -1.827 1.00 0.00 H new ATOM 0 HA2 GLY B 9 8.814 -7.221 0.319 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.491 -5.871 -0.570 1.00 0.00 H new ATOM 412 N TYR B 10 7.337 -5.846 -2.042 1.00 0.00 N ATOM 413 CA TYR B 10 7.579 -4.493 -1.590 1.00 0.00 C ATOM 414 C TYR B 10 6.448 -3.577 -2.038 1.00 0.00 C ATOM 415 O TYR B 10 5.937 -3.722 -3.145 1.00 0.00 O ATOM 416 CB TYR B 10 8.882 -3.957 -2.193 1.00 0.00 C ATOM 417 CG TYR B 10 9.810 -3.282 -1.214 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.325 -2.506 -0.144 1.00 0.00 C ATOM 419 CD2 TYR B 10 11.191 -3.438 -1.393 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.210 -1.873 0.734 1.00 0.00 C ATOM 421 CE2 TYR B 10 12.086 -2.823 -0.508 1.00 0.00 C ATOM 422 CZ TYR B 10 11.598 -2.027 0.556 1.00 0.00 C ATOM 423 OH TYR B 10 12.446 -1.443 1.450 1.00 0.00 O ATOM 0 H TYR B 10 6.590 -5.881 -2.736 1.00 0.00 H new ATOM 0 HA TYR B 10 7.644 -4.511 -0.502 1.00 0.00 H new ATOM 0 HB2 TYR B 10 9.414 -4.784 -2.663 1.00 0.00 H new ATOM 0 HB3 TYR B 10 8.634 -3.248 -2.983 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.260 -2.399 -0.000 1.00 0.00 H new ATOM 0 HD2 TYR B 10 11.565 -4.032 -2.213 1.00 0.00 H new ATOM 0 HE1 TYR B 10 9.831 -1.269 1.545 1.00 0.00 H new ATOM 0 HE2 TYR B 10 13.150 -2.956 -0.638 1.00 0.00 H new ATOM 0 HH TYR B 10 13.272 -1.180 0.993 1.00 0.00 H new ATOM 433 N GLU B 11 6.156 -2.571 -1.215 1.00 0.00 N ATOM 434 CA GLU B 11 5.391 -1.400 -1.587 1.00 0.00 C ATOM 435 C GLU B 11 6.123 -0.160 -1.045 1.00 0.00 C ATOM 436 O GLU B 11 5.736 0.430 -0.037 1.00 0.00 O ATOM 437 CB GLU B 11 3.974 -1.571 -1.051 1.00 0.00 C ATOM 438 CG GLU B 11 3.014 -0.603 -1.737 1.00 0.00 C ATOM 439 CD GLU B 11 1.831 -0.296 -0.843 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.388 -1.184 -0.103 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.389 0.873 -0.881 1.00 0.00 O ATOM 0 H GLU B 11 6.459 -2.556 -0.241 1.00 0.00 H new ATOM 0 HA GLU B 11 5.307 -1.271 -2.666 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.641 -2.596 -1.212 1.00 0.00 H new ATOM 0 HB3 GLU B 11 3.964 -1.398 0.025 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.537 0.320 -1.986 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.665 -1.034 -2.675 1.00 0.00 H new ATOM 448 N VAL B 12 7.230 0.181 -1.716 1.00 0.00 N ATOM 449 CA VAL B 12 8.321 1.052 -1.275 1.00 0.00 C ATOM 450 C VAL B 12 7.875 2.417 -0.736 1.00 0.00 C ATOM 451 O VAL B 12 8.581 2.975 0.101 1.00 0.00 O ATOM 452 CB VAL B 12 9.323 1.213 -2.440 1.00 0.00 C ATOM 453 CG1 VAL B 12 10.382 2.296 -2.191 1.00 0.00 C ATOM 454 CG2 VAL B 12 10.060 -0.116 -2.667 1.00 0.00 C ATOM 0 H VAL B 12 7.397 -0.175 -2.657 1.00 0.00 H new ATOM 0 HA VAL B 12 8.792 0.567 -0.420 1.00 0.00 H new ATOM 0 HB VAL B 12 8.735 1.511 -3.308 1.00 0.00 H new ATOM 0 HG11 VAL B 12 11.052 2.354 -3.049 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.891 3.259 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.956 2.045 -1.299 1.00 0.00 H new ATOM 0 HG21 VAL B 12 10.767 -0.004 -3.489 1.00 0.00 H new ATOM 0 HG22 VAL B 12 10.598 -0.393 -1.760 1.00 0.00 H new ATOM 0 HG23 VAL B 12 9.338 -0.895 -2.913 1.00 0.00 H new ATOM 464 N HIS B 13 6.732 2.955 -1.181 1.00 0.00 N ATOM 465 CA HIS B 13 6.286 4.285 -0.782 1.00 0.00 C ATOM 466 C HIS B 13 5.910 4.396 0.706 1.00 0.00 C ATOM 467 O HIS B 13 5.781 5.513 1.204 1.00 0.00 O ATOM 468 CB HIS B 13 5.155 4.771 -1.706 1.00 0.00 C ATOM 469 CG HIS B 13 5.571 5.066 -3.129 1.00 0.00 C ATOM 470 ND1 HIS B 13 4.722 5.367 -4.170 1.00 0.00 N ATOM 471 CD2 HIS B 13 6.846 5.154 -3.621 1.00 0.00 C ATOM 472 CE1 HIS B 13 5.468 5.621 -5.256 1.00 0.00 C ATOM 473 NE2 HIS B 13 6.769 5.498 -4.970 1.00 0.00 N ATOM 0 H HIS B 13 6.098 2.480 -1.823 1.00 0.00 H new ATOM 0 HA HIS B 13 7.141 4.951 -0.900 1.00 0.00 H new ATOM 0 HB2 HIS B 13 4.370 4.015 -1.723 1.00 0.00 H new ATOM 0 HB3 HIS B 13 4.719 5.673 -1.277 1.00 0.00 H new ATOM 0 HD2 HIS B 13 7.754 4.986 -3.061 1.00 0.00 H new ATOM 0 HE1 HIS B 13 5.073 5.887 -6.225 1.00 0.00 H new ATOM 0 HE2 HIS B 13 7.550 5.630 -5.612 1.00 0.00 H new ATOM 481 N HIS B 14 5.796 3.272 1.431 1.00 0.00 N ATOM 482 CA HIS B 14 5.650 3.271 2.885 1.00 0.00 C ATOM 483 C HIS B 14 6.970 3.400 3.637 1.00 0.00 C ATOM 484 O HIS B 14 6.935 3.728 4.820 1.00 0.00 O ATOM 485 CB HIS B 14 5.000 1.966 3.340 1.00 0.00 C ATOM 486 CG HIS B 14 3.544 1.924 3.025 1.00 0.00 C ATOM 487 ND1 HIS B 14 2.549 2.604 3.684 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.965 1.189 2.037 1.00 0.00 C ATOM 489 CE1 HIS B 14 1.386 2.276 3.103 1.00 0.00 C ATOM 490 NE2 HIS B 14 1.592 1.421 2.091 1.00 0.00 N ATOM 0 H HIS B 14 5.803 2.339 1.019 1.00 0.00 H new ATOM 0 HA HIS B 14 5.038 4.143 3.116 1.00 0.00 H new ATOM 0 HB2 HIS B 14 5.499 1.126 2.857 1.00 0.00 H new ATOM 0 HB3 HIS B 14 5.141 1.847 4.414 1.00 0.00 H new ATOM 0 HD2 HIS B 14 3.476 0.543 1.338 1.00 0.00 H new ATOM 0 HE1 HIS B 14 0.419 2.648 3.407 1.00 0.00 H new ATOM 0 HE2 HIS B 14 0.882 1.019 1.479 1.00 0.00 H new ATOM 498 N GLN B 15 8.115 3.090 3.017 1.00 0.00 N ATOM 499 CA GLN B 15 9.305 2.749 3.777 1.00 0.00 C ATOM 500 C GLN B 15 10.016 3.963 4.358 1.00 0.00 C ATOM 501 O GLN B 15 10.005 5.048 3.787 1.00 0.00 O ATOM 502 CB GLN B 15 10.188 1.762 3.008 1.00 0.00 C ATOM 503 CG GLN B 15 11.225 2.369 2.056 1.00 0.00 C ATOM 504 CD GLN B 15 12.504 2.798 2.781 1.00 0.00 C ATOM 505 OE1 GLN B 15 13.009 2.081 3.632 1.00 0.00 O ATOM 506 NE2 GLN B 15 13.058 3.961 2.467 1.00 0.00 N ATOM 0 H GLN B 15 8.234 3.070 2.004 1.00 0.00 H new ATOM 0 HA GLN B 15 8.993 2.210 4.672 1.00 0.00 H new ATOM 0 HB2 GLN B 15 10.713 1.139 3.732 1.00 0.00 H new ATOM 0 HB3 GLN B 15 9.540 1.103 2.431 1.00 0.00 H new ATOM 0 HG2 GLN B 15 11.475 1.641 1.284 1.00 0.00 H new ATOM 0 HG3 GLN B 15 10.790 3.232 1.552 1.00 0.00 H new ATOM 0 HE21 GLN B 15 12.631 4.554 1.756 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.912 4.263 2.937 1.00 0.00 H new ATOM 515 N LYS B 16 10.599 3.738 5.535 1.00 0.00 N ATOM 516 CA LYS B 16 11.170 4.730 6.438 1.00 0.00 C ATOM 517 C LYS B 16 12.590 4.339 6.879 1.00 0.00 C ATOM 518 O LYS B 16 13.242 5.114 7.570 1.00 0.00 O ATOM 519 CB LYS B 16 10.231 4.871 7.653 1.00 0.00 C ATOM 520 CG LYS B 16 8.969 5.671 7.297 1.00 0.00 C ATOM 521 CD LYS B 16 7.943 5.715 8.440 1.00 0.00 C ATOM 522 CE LYS B 16 7.247 4.378 8.707 1.00 0.00 C ATOM 523 NZ LYS B 16 6.386 3.973 7.591 1.00 0.00 N ATOM 0 H LYS B 16 10.690 2.792 5.906 1.00 0.00 H new ATOM 0 HA LYS B 16 11.257 5.686 5.922 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.947 3.882 8.012 1.00 0.00 H new ATOM 0 HB3 LYS B 16 10.760 5.366 8.468 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.254 6.689 7.033 1.00 0.00 H new ATOM 0 HG3 LYS B 16 8.503 5.231 6.415 1.00 0.00 H new ATOM 0 HD2 LYS B 16 8.444 6.040 9.352 1.00 0.00 H new ATOM 0 HD3 LYS B 16 7.188 6.465 8.207 1.00 0.00 H new ATOM 0 HE2 LYS B 16 7.998 3.608 8.884 1.00 0.00 H new ATOM 0 HE3 LYS B 16 6.650 4.455 9.616 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 5.908 3.080 7.828 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 5.674 4.711 7.416 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 6.964 3.840 6.737 1.00 0.00 H new