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 Set 1.1: B 10 TYR OH : rot -7:sc= 0.597 USER MOD Set 1.2: B 15 GLN : amide:sc= 0.555 K(o=1.2,f=-0.17) 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 HD1:sc= -0.041 X(o=-0.041,f=-0.041) USER MOD Single : A 15 GLN : amide:sc= -0.0532 K(o=-0.053,f=-2.8!) USER MOD Single : A 16 LYS NZ :NH3+ -133:sc= 2.26 (180deg=0.361) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 13 HIS : no HD1:sc= -0.0232 X(o=-0.023,f=-0.015) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 -14.041 -4.554 -5.105 1.00 0.00 C HETATM 2 O ACE A 0 -14.096 -5.572 -4.420 1.00 0.00 O HETATM 3 CH3 ACE A 0 -13.237 -4.548 -6.393 1.00 0.00 C HETATM 0 H1 ACE A 0 -13.895 -4.320 -7.232 1.00 0.00 H new HETATM 0 H2 ACE A 0 -12.455 -3.792 -6.330 1.00 0.00 H new HETATM 0 H3 ACE A 0 -12.783 -5.528 -6.543 1.00 0.00 H new ATOM 7 N ASP A 1 -14.679 -3.424 -4.785 1.00 0.00 N ATOM 8 CA ASP A 1 -15.484 -3.287 -3.582 1.00 0.00 C ATOM 9 C ASP A 1 -16.451 -2.111 -3.714 1.00 0.00 C ATOM 10 O ASP A 1 -16.065 -1.022 -4.132 1.00 0.00 O ATOM 11 CB ASP A 1 -14.558 -3.082 -2.375 1.00 0.00 C ATOM 12 CG ASP A 1 -15.165 -3.584 -1.084 1.00 0.00 C ATOM 13 OD1 ASP A 1 -16.228 -3.081 -0.699 1.00 0.00 O ATOM 14 OD2 ASP A 1 -14.525 -4.461 -0.467 1.00 0.00 O ATOM 0 H ASP A 1 -14.647 -2.581 -5.358 1.00 0.00 H new ATOM 0 HA ASP A 1 -16.072 -4.194 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.615 -3.598 -2.554 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -14.327 -2.021 -2.275 1.00 0.00 H new ATOM 19 N ALA A 2 -17.699 -2.317 -3.294 1.00 0.00 N ATOM 20 CA ALA A 2 -18.708 -1.269 -3.232 1.00 0.00 C ATOM 21 C ALA A 2 -18.438 -0.254 -2.126 1.00 0.00 C ATOM 22 O ALA A 2 -19.007 0.828 -2.165 1.00 0.00 O ATOM 23 CB ALA A 2 -20.067 -1.908 -2.948 1.00 0.00 C ATOM 0 H ALA A 2 -18.038 -3.228 -2.985 1.00 0.00 H new ATOM 0 HA ALA A 2 -18.687 -0.748 -4.189 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -20.831 -1.132 -2.899 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -20.313 -2.610 -3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -20.028 -2.439 -1.997 1.00 0.00 H new ATOM 29 N GLU A 3 -17.652 -0.624 -1.112 1.00 0.00 N ATOM 30 CA GLU A 3 -17.900 -0.196 0.251 1.00 0.00 C ATOM 31 C GLU A 3 -16.612 0.195 0.969 1.00 0.00 C ATOM 32 O GLU A 3 -16.622 1.169 1.712 1.00 0.00 O ATOM 33 CB GLU A 3 -18.573 -1.392 0.941 1.00 0.00 C ATOM 34 CG GLU A 3 -19.091 -1.067 2.332 1.00 0.00 C ATOM 35 CD GLU A 3 -20.162 0.008 2.273 1.00 0.00 C ATOM 36 OE1 GLU A 3 -21.251 -0.305 1.736 1.00 0.00 O ATOM 37 OE2 GLU A 3 -19.899 1.132 2.715 1.00 0.00 O ATOM 0 H GLU A 3 -16.834 -1.224 -1.219 1.00 0.00 H new ATOM 0 HA GLU A 3 -18.529 0.694 0.273 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.401 -1.740 0.324 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -17.859 -2.213 1.009 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -19.498 -1.967 2.792 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -18.267 -0.731 2.962 1.00 0.00 H new ATOM 44 N PHE A 4 -15.525 -0.552 0.747 1.00 0.00 N ATOM 45 CA PHE A 4 -14.210 -0.309 1.333 1.00 0.00 C ATOM 46 C PHE A 4 -13.249 0.395 0.396 1.00 0.00 C ATOM 47 O PHE A 4 -12.347 1.058 0.899 1.00 0.00 O ATOM 48 CB PHE A 4 -13.592 -1.633 1.773 1.00 0.00 C ATOM 49 CG PHE A 4 -14.192 -2.099 3.071 1.00 0.00 C ATOM 50 CD1 PHE A 4 -15.411 -2.792 3.073 1.00 0.00 C ATOM 51 CD2 PHE A 4 -13.585 -1.727 4.279 1.00 0.00 C ATOM 52 CE1 PHE A 4 -16.004 -3.159 4.291 1.00 0.00 C ATOM 53 CE2 PHE A 4 -14.175 -2.093 5.499 1.00 0.00 C ATOM 54 CZ PHE A 4 -15.378 -2.821 5.506 1.00 0.00 C ATOM 0 H PHE A 4 -15.541 -1.367 0.134 1.00 0.00 H new ATOM 0 HA PHE A 4 -14.371 0.353 2.183 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -13.751 -2.387 1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -12.514 -1.516 1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -15.893 -3.043 2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -12.666 -1.160 4.271 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -16.939 -3.700 4.296 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -13.705 -1.816 6.431 1.00 0.00 H new ATOM 0 HZ PHE A 4 -15.822 -3.121 6.444 1.00 0.00 H new ATOM 64 N ARG A 5 -13.445 0.285 -0.925 1.00 0.00 N ATOM 65 CA ARG A 5 -12.682 1.020 -1.922 1.00 0.00 C ATOM 66 C ARG A 5 -13.218 2.454 -2.007 1.00 0.00 C ATOM 67 O ARG A 5 -13.768 2.870 -3.023 1.00 0.00 O ATOM 68 CB ARG A 5 -12.703 0.270 -3.261 1.00 0.00 C ATOM 69 CG ARG A 5 -11.808 -0.983 -3.297 1.00 0.00 C ATOM 70 CD ARG A 5 -10.330 -0.749 -2.965 1.00 0.00 C ATOM 71 NE ARG A 5 -9.767 0.437 -3.630 1.00 0.00 N ATOM 72 CZ ARG A 5 -8.894 0.447 -4.644 1.00 0.00 C ATOM 73 NH1 ARG A 5 -8.495 -0.676 -5.229 1.00 0.00 N ATOM 74 NH2 ARG A 5 -8.401 1.602 -5.087 1.00 0.00 N ATOM 0 H ARG A 5 -14.152 -0.329 -1.329 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.633 1.089 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -13.729 -0.023 -3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.387 0.951 -4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.209 -1.714 -2.595 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.873 -1.426 -4.291 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -10.220 -0.639 -1.886 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -9.755 -1.628 -3.256 1.00 0.00 H new ATOM 0 HE ARG A 5 -10.074 1.345 -3.282 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.855 -1.574 -4.907 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.828 -0.640 -6.000 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.689 2.479 -4.653 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -7.736 1.609 -5.860 1.00 0.00 H new ATOM 88 N ARG A 6 -13.076 3.180 -0.893 1.00 0.00 N ATOM 89 CA ARG A 6 -13.492 4.554 -0.695 1.00 0.00 C ATOM 90 C ARG A 6 -12.308 5.494 -0.882 1.00 0.00 C ATOM 91 O ARG A 6 -11.209 5.194 -0.421 1.00 0.00 O ATOM 92 CB ARG A 6 -14.037 4.725 0.723 1.00 0.00 C ATOM 93 CG ARG A 6 -15.296 3.902 0.954 1.00 0.00 C ATOM 94 CD ARG A 6 -16.392 4.177 -0.077 1.00 0.00 C ATOM 95 NE ARG A 6 -17.632 3.579 0.392 1.00 0.00 N ATOM 96 CZ ARG A 6 -18.845 4.140 0.417 1.00 0.00 C ATOM 97 NH1 ARG A 6 -19.091 5.343 -0.094 1.00 0.00 N ATOM 98 NH2 ARG A 6 -19.847 3.477 0.977 1.00 0.00 N ATOM 0 H ARG A 6 -12.638 2.790 -0.058 1.00 0.00 H new ATOM 0 HA ARG A 6 -14.265 4.793 -1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -13.274 4.429 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -14.254 5.778 0.903 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -15.040 2.843 0.929 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -15.683 4.113 1.951 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -16.519 5.251 -0.217 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -16.114 3.760 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 6 -17.569 2.623 0.742 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.338 5.877 -0.528 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -20.033 5.732 -0.052 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -19.686 2.554 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -20.779 3.890 1.005 1.00 0.00 H new ATOM 112 N ASP A 7 -12.546 6.658 -1.494 1.00 0.00 N ATOM 113 CA ASP A 7 -11.519 7.674 -1.678 1.00 0.00 C ATOM 114 C ASP A 7 -11.144 8.345 -0.351 1.00 0.00 C ATOM 115 O ASP A 7 -9.981 8.667 -0.155 1.00 0.00 O ATOM 116 CB ASP A 7 -11.972 8.704 -2.721 1.00 0.00 C ATOM 117 CG ASP A 7 -13.020 9.684 -2.201 1.00 0.00 C ATOM 118 OD1 ASP A 7 -14.212 9.326 -2.187 1.00 0.00 O ATOM 119 OD2 ASP A 7 -12.625 10.799 -1.817 1.00 0.00 O ATOM 0 H ASP A 7 -13.457 6.917 -1.873 1.00 0.00 H new ATOM 0 HA ASP A 7 -10.619 7.184 -2.049 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.103 9.264 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.377 8.178 -3.586 1.00 0.00 H new ATOM 124 N SER A 8 -12.106 8.535 0.561 1.00 0.00 N ATOM 125 CA SER A 8 -11.929 9.298 1.797 1.00 0.00 C ATOM 126 C SER A 8 -11.067 8.608 2.868 1.00 0.00 C ATOM 127 O SER A 8 -10.944 9.144 3.966 1.00 0.00 O ATOM 128 CB SER A 8 -13.291 9.711 2.368 1.00 0.00 C ATOM 129 OG SER A 8 -13.974 10.545 1.463 1.00 0.00 O ATOM 0 H SER A 8 -13.046 8.154 0.456 1.00 0.00 H new ATOM 0 HA SER A 8 -11.361 10.184 1.514 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.889 8.824 2.576 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.152 10.231 3.316 1.00 0.00 H new ATOM 0 HG SER A 8 -14.842 10.798 1.842 1.00 0.00 H new ATOM 135 N GLY A 9 -10.428 7.468 2.567 1.00 0.00 N ATOM 136 CA GLY A 9 -9.268 7.004 3.303 1.00 0.00 C ATOM 137 C GLY A 9 -8.063 7.375 2.433 1.00 0.00 C ATOM 138 O GLY A 9 -7.925 8.530 2.045 1.00 0.00 O ATOM 0 H GLY A 9 -10.709 6.850 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.207 7.479 4.282 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.314 5.928 3.473 1.00 0.00 H new ATOM 142 N TYR A 10 -7.181 6.453 2.057 1.00 0.00 N ATOM 143 CA TYR A 10 -7.146 5.047 2.386 1.00 0.00 C ATOM 144 C TYR A 10 -5.865 4.441 1.822 1.00 0.00 C ATOM 145 O TYR A 10 -5.345 4.894 0.803 1.00 0.00 O ATOM 146 CB TYR A 10 -8.343 4.327 1.744 1.00 0.00 C ATOM 147 CG TYR A 10 -9.159 3.465 2.671 1.00 0.00 C ATOM 148 CD1 TYR A 10 -8.533 2.615 3.594 1.00 0.00 C ATOM 149 CD2 TYR A 10 -10.561 3.509 2.596 1.00 0.00 C ATOM 150 CE1 TYR A 10 -9.302 1.807 4.428 1.00 0.00 C ATOM 151 CE2 TYR A 10 -11.341 2.674 3.407 1.00 0.00 C ATOM 152 CZ TYR A 10 -10.704 1.798 4.314 1.00 0.00 C ATOM 153 OH TYR A 10 -11.427 0.958 5.098 1.00 0.00 O ATOM 0 H TYR A 10 -6.398 6.707 1.454 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.186 4.932 3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.000 5.076 1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.975 3.705 0.929 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.455 2.587 3.658 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -11.041 4.191 1.909 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.819 1.184 5.166 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.419 2.700 3.339 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.381 1.069 4.904 1.00 0.00 H new ATOM 163 N GLU A 11 -5.450 3.322 2.409 1.00 0.00 N ATOM 164 CA GLU A 11 -4.784 2.278 1.673 1.00 0.00 C ATOM 165 C GLU A 11 -5.457 0.953 2.038 1.00 0.00 C ATOM 166 O GLU A 11 -5.048 0.261 2.968 1.00 0.00 O ATOM 167 CB GLU A 11 -3.291 2.304 1.982 1.00 0.00 C ATOM 168 CG GLU A 11 -2.589 1.456 0.924 1.00 0.00 C ATOM 169 CD GLU A 11 -1.202 1.032 1.354 1.00 0.00 C ATOM 170 OE1 GLU A 11 -0.476 1.857 1.949 1.00 0.00 O ATOM 171 OE2 GLU A 11 -0.875 -0.137 1.107 1.00 0.00 O ATOM 0 H GLU A 11 -5.570 3.124 3.402 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.871 2.418 0.596 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.914 3.327 1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.099 1.909 2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.189 0.570 0.715 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.522 2.021 -0.005 1.00 0.00 H new ATOM 178 N VAL A 12 -6.508 0.610 1.286 1.00 0.00 N ATOM 179 CA VAL A 12 -7.362 -0.554 1.507 1.00 0.00 C ATOM 180 C VAL A 12 -6.577 -1.860 1.398 1.00 0.00 C ATOM 181 O VAL A 12 -7.043 -2.877 1.897 1.00 0.00 O ATOM 182 CB VAL A 12 -8.535 -0.552 0.500 1.00 0.00 C ATOM 183 CG1 VAL A 12 -9.541 -1.695 0.739 1.00 0.00 C ATOM 184 CG2 VAL A 12 -9.318 0.757 0.596 1.00 0.00 C ATOM 0 H VAL A 12 -6.795 1.159 0.476 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.756 -0.488 2.521 1.00 0.00 H new ATOM 0 HB VAL A 12 -8.077 -0.680 -0.481 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.340 -1.637 -0.001 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.031 -2.654 0.648 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.965 -1.603 1.739 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.140 0.742 -0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.716 0.870 1.604 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -8.657 1.594 0.372 1.00 0.00 H new ATOM 194 N HIS A 13 -5.393 -1.847 0.772 1.00 0.00 N ATOM 195 CA HIS A 13 -4.635 -3.054 0.489 1.00 0.00 C ATOM 196 C HIS A 13 -4.071 -3.719 1.745 1.00 0.00 C ATOM 197 O HIS A 13 -3.721 -4.890 1.662 1.00 0.00 O ATOM 198 CB HIS A 13 -3.526 -2.754 -0.526 1.00 0.00 C ATOM 199 CG HIS A 13 -4.038 -1.965 -1.700 1.00 0.00 C ATOM 200 ND1 HIS A 13 -5.087 -2.317 -2.518 1.00 0.00 N ATOM 201 CD2 HIS A 13 -3.692 -0.682 -2.016 1.00 0.00 C ATOM 202 CE1 HIS A 13 -5.375 -1.262 -3.291 1.00 0.00 C ATOM 203 NE2 HIS A 13 -4.545 -0.242 -3.030 1.00 0.00 N ATOM 0 H HIS A 13 -4.940 -0.992 0.450 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.330 -3.774 0.058 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.726 -2.198 -0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -3.094 -3.690 -0.879 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -2.898 -0.108 -1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.167 -1.236 -4.024 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -4.538 0.672 -3.482 1.00 0.00 H new ATOM 211 N HIS A 14 -4.020 -3.022 2.892 1.00 0.00 N ATOM 212 CA HIS A 14 -3.722 -3.625 4.193 1.00 0.00 C ATOM 213 C HIS A 14 -4.983 -4.100 4.917 1.00 0.00 C ATOM 214 O HIS A 14 -4.878 -4.948 5.796 1.00 0.00 O ATOM 215 CB HIS A 14 -3.001 -2.614 5.084 1.00 0.00 C ATOM 216 CG HIS A 14 -1.639 -2.234 4.589 1.00 0.00 C ATOM 217 ND1 HIS A 14 -0.486 -2.969 4.707 1.00 0.00 N ATOM 218 CD2 HIS A 14 -1.315 -1.076 3.948 1.00 0.00 C ATOM 219 CE1 HIS A 14 0.508 -2.260 4.151 1.00 0.00 C ATOM 220 NE2 HIS A 14 0.052 -1.099 3.666 1.00 0.00 N ATOM 0 H HIS A 14 -4.186 -2.017 2.938 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.090 -4.492 4.002 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.612 -1.715 5.165 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.910 -3.029 6.088 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -0.400 -3.889 5.140 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.999 -0.277 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.537 -2.583 4.101 1.00 0.00 H new ATOM 228 N GLN A 15 -6.161 -3.565 4.581 1.00 0.00 N ATOM 229 CA GLN A 15 -7.424 -3.903 5.221 1.00 0.00 C ATOM 230 C GLN A 15 -8.079 -5.121 4.571 1.00 0.00 C ATOM 231 O GLN A 15 -8.744 -5.892 5.251 1.00 0.00 O ATOM 232 CB GLN A 15 -8.365 -2.696 5.158 1.00 0.00 C ATOM 233 CG GLN A 15 -7.777 -1.407 5.739 1.00 0.00 C ATOM 234 CD GLN A 15 -7.102 -1.558 7.104 1.00 0.00 C ATOM 235 OE1 GLN A 15 -6.009 -2.101 7.214 1.00 0.00 O ATOM 236 NE2 GLN A 15 -7.734 -1.066 8.159 1.00 0.00 N ATOM 0 H GLN A 15 -6.259 -2.871 3.840 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.223 -4.159 6.261 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.641 -2.519 4.118 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.283 -2.937 5.695 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.049 -1.008 5.033 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -8.575 -0.669 5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -8.643 -0.618 8.046 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.311 -1.135 9.085 1.00 0.00 H new ATOM 245 N LYS A 16 -7.858 -5.318 3.271 1.00 0.00 N ATOM 246 CA LYS A 16 -8.321 -6.466 2.507 1.00 0.00 C ATOM 247 C LYS A 16 -7.544 -6.586 1.195 1.00 0.00 C ATOM 248 O LYS A 16 -7.029 -5.609 0.659 1.00 0.00 O ATOM 249 CB LYS A 16 -9.840 -6.406 2.278 1.00 0.00 C ATOM 250 CG LYS A 16 -10.311 -5.160 1.504 1.00 0.00 C ATOM 251 CD LYS A 16 -11.796 -5.237 1.135 1.00 0.00 C ATOM 252 CE LYS A 16 -12.651 -5.238 2.398 1.00 0.00 C ATOM 253 NZ LYS A 16 -14.062 -5.476 2.106 1.00 0.00 N ATOM 0 H LYS A 16 -7.331 -4.654 2.704 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.126 -7.368 3.087 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -10.150 -7.298 1.733 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -10.344 -6.432 3.244 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -10.134 -4.270 2.108 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.718 -5.052 0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -12.066 -4.390 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -11.988 -6.140 0.556 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -12.288 -6.006 3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -12.543 -4.281 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -14.644 -4.783 2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -14.226 -5.378 1.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -14.322 -6.437 2.408 1.00 0.00 H new HETATM 267 N NH2 A 17 -7.459 -7.804 0.669 1.00 0.00 N TER 270 NH2 A 17 HETATM 271 C ACE B 0 15.211 7.740 -4.377 1.00 0.00 C HETATM 272 O ACE B 0 15.625 8.727 -4.974 1.00 0.00 O HETATM 273 CH3 ACE B 0 14.698 7.887 -2.956 1.00 0.00 C HETATM 0 H1 ACE B 0 13.655 7.574 -2.912 1.00 0.00 H new HETATM 0 H2 ACE B 0 15.293 7.264 -2.288 1.00 0.00 H new HETATM 0 H3 ACE B 0 14.777 8.929 -2.646 1.00 0.00 H new ATOM 277 N ASP B 1 15.187 6.511 -4.907 1.00 0.00 N ATOM 278 CA ASP B 1 15.757 6.163 -6.203 1.00 0.00 C ATOM 279 C ASP B 1 15.208 4.829 -6.716 1.00 0.00 C ATOM 280 O ASP B 1 14.884 3.927 -5.944 1.00 0.00 O ATOM 281 CB ASP B 1 17.292 6.119 -6.110 1.00 0.00 C ATOM 282 CG ASP B 1 17.958 5.802 -7.448 1.00 0.00 C ATOM 283 OD1 ASP B 1 18.251 6.758 -8.188 1.00 0.00 O ATOM 284 OD2 ASP B 1 18.174 4.607 -7.730 1.00 0.00 O ATOM 0 H ASP B 1 14.760 5.716 -4.431 1.00 0.00 H new ATOM 0 HA ASP B 1 15.468 6.933 -6.918 1.00 0.00 H new ATOM 0 HB2 ASP B 1 17.657 7.080 -5.746 1.00 0.00 H new ATOM 0 HB3 ASP B 1 17.586 5.368 -5.376 1.00 0.00 H new ATOM 289 N ALA B 2 15.180 4.720 -8.048 1.00 0.00 N ATOM 290 CA ALA B 2 14.757 3.575 -8.840 1.00 0.00 C ATOM 291 C ALA B 2 15.295 2.233 -8.348 1.00 0.00 C ATOM 292 O ALA B 2 14.594 1.238 -8.466 1.00 0.00 O ATOM 293 CB ALA B 2 15.264 3.802 -10.265 1.00 0.00 C ATOM 0 H ALA B 2 15.477 5.495 -8.641 1.00 0.00 H new ATOM 0 HA ALA B 2 13.671 3.512 -8.767 1.00 0.00 H new ATOM 0 HB1 ALA B 2 14.967 2.963 -10.895 1.00 0.00 H new ATOM 0 HB2 ALA B 2 14.836 4.723 -10.661 1.00 0.00 H new ATOM 0 HB3 ALA B 2 16.351 3.882 -10.256 1.00 0.00 H new ATOM 299 N GLU B 3 16.512 2.186 -7.799 1.00 0.00 N ATOM 300 CA GLU B 3 17.199 0.952 -7.447 1.00 0.00 C ATOM 301 C GLU B 3 16.512 0.124 -6.363 1.00 0.00 C ATOM 302 O GLU B 3 16.802 -1.062 -6.286 1.00 0.00 O ATOM 303 CB GLU B 3 18.636 1.265 -7.032 1.00 0.00 C ATOM 304 CG GLU B 3 18.702 2.058 -5.719 1.00 0.00 C ATOM 305 CD GLU B 3 20.134 2.289 -5.255 1.00 0.00 C ATOM 306 OE1 GLU B 3 21.030 2.337 -6.117 1.00 0.00 O ATOM 307 OE2 GLU B 3 20.339 2.408 -4.035 1.00 0.00 O ATOM 0 H GLU B 3 17.053 3.024 -7.585 1.00 0.00 H new ATOM 0 HA GLU B 3 17.176 0.333 -8.344 1.00 0.00 H new ATOM 0 HB2 GLU B 3 19.191 0.334 -6.920 1.00 0.00 H new ATOM 0 HB3 GLU B 3 19.125 1.834 -7.823 1.00 0.00 H new ATOM 0 HG2 GLU B 3 18.206 3.019 -5.852 1.00 0.00 H new ATOM 0 HG3 GLU B 3 18.154 1.521 -4.945 1.00 0.00 H new ATOM 314 N PHE B 4 15.635 0.712 -5.540 1.00 0.00 N ATOM 315 CA PHE B 4 14.812 -0.008 -4.571 1.00 0.00 C ATOM 316 C PHE B 4 13.316 0.068 -4.905 1.00 0.00 C ATOM 317 O PHE B 4 12.495 -0.429 -4.137 1.00 0.00 O ATOM 318 CB PHE B 4 15.121 0.488 -3.166 1.00 0.00 C ATOM 319 CG PHE B 4 14.692 1.905 -2.881 1.00 0.00 C ATOM 320 CD1 PHE B 4 13.388 2.168 -2.427 1.00 0.00 C ATOM 321 CD2 PHE B 4 15.615 2.952 -3.031 1.00 0.00 C ATOM 322 CE1 PHE B 4 13.017 3.474 -2.081 1.00 0.00 C ATOM 323 CE2 PHE B 4 15.249 4.257 -2.671 1.00 0.00 C ATOM 324 CZ PHE B 4 13.951 4.517 -2.193 1.00 0.00 C ATOM 0 H PHE B 4 15.478 1.720 -5.532 1.00 0.00 H new ATOM 0 HA PHE B 4 15.066 -1.067 -4.623 1.00 0.00 H new ATOM 0 HB2 PHE B 4 14.636 -0.174 -2.449 1.00 0.00 H new ATOM 0 HB3 PHE B 4 16.195 0.409 -2.997 1.00 0.00 H new ATOM 0 HD1 PHE B 4 12.672 1.363 -2.345 1.00 0.00 H new ATOM 0 HD2 PHE B 4 16.602 2.753 -3.422 1.00 0.00 H new ATOM 0 HE1 PHE B 4 12.016 3.678 -1.729 1.00 0.00 H new ATOM 0 HE2 PHE B 4 15.963 5.062 -2.761 1.00 0.00 H new ATOM 0 HZ PHE B 4 13.672 5.522 -1.911 1.00 0.00 H new ATOM 334 N ARG B 5 12.959 0.642 -6.062 1.00 0.00 N ATOM 335 CA ARG B 5 11.633 0.582 -6.650 1.00 0.00 C ATOM 336 C ARG B 5 11.437 -0.783 -7.349 1.00 0.00 C ATOM 337 O ARG B 5 11.089 -0.839 -8.524 1.00 0.00 O ATOM 338 CB ARG B 5 11.481 1.795 -7.587 1.00 0.00 C ATOM 339 CG ARG B 5 10.028 2.101 -7.961 1.00 0.00 C ATOM 340 CD ARG B 5 9.110 2.380 -6.765 1.00 0.00 C ATOM 341 NE ARG B 5 9.609 3.476 -5.940 1.00 0.00 N ATOM 342 CZ ARG B 5 8.865 4.373 -5.282 1.00 0.00 C ATOM 343 NH1 ARG B 5 7.534 4.402 -5.362 1.00 0.00 N ATOM 344 NH2 ARG B 5 9.475 5.262 -4.506 1.00 0.00 N ATOM 0 H ARG B 5 13.617 1.178 -6.627 1.00 0.00 H new ATOM 0 HA ARG B 5 10.845 0.644 -5.899 1.00 0.00 H new ATOM 0 HB2 ARG B 5 11.916 2.671 -7.107 1.00 0.00 H new ATOM 0 HB3 ARG B 5 12.052 1.614 -8.498 1.00 0.00 H new ATOM 0 HG2 ARG B 5 10.011 2.965 -8.625 1.00 0.00 H new ATOM 0 HG3 ARG B 5 9.625 1.258 -8.523 1.00 0.00 H new ATOM 0 HD2 ARG B 5 8.110 2.622 -7.124 1.00 0.00 H new ATOM 0 HD3 ARG B 5 9.021 1.479 -6.157 1.00 0.00 H new ATOM 0 HE ARG B 5 10.622 3.567 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG B 5 7.043 3.722 -5.943 1.00 0.00 H new ATOM 0 HH12 ARG B 5 7.007 5.104 -4.843 1.00 0.00 H new ATOM 0 HH21 ARG B 5 10.491 5.252 -4.421 1.00 0.00 H new ATOM 0 HH22 ARG B 5 8.927 5.955 -3.996 1.00 0.00 H new ATOM 358 N ARG B 6 11.764 -1.878 -6.646 1.00 0.00 N ATOM 359 CA ARG B 6 12.079 -3.187 -7.206 1.00 0.00 C ATOM 360 C ARG B 6 11.003 -4.231 -6.928 1.00 0.00 C ATOM 361 O ARG B 6 10.153 -4.072 -6.061 1.00 0.00 O ATOM 362 CB ARG B 6 13.394 -3.687 -6.585 1.00 0.00 C ATOM 363 CG ARG B 6 14.612 -2.850 -6.956 1.00 0.00 C ATOM 364 CD ARG B 6 14.949 -2.823 -8.449 1.00 0.00 C ATOM 365 NE ARG B 6 14.503 -1.573 -9.076 1.00 0.00 N ATOM 366 CZ ARG B 6 13.764 -1.443 -10.189 1.00 0.00 C ATOM 367 NH1 ARG B 6 13.366 -2.488 -10.907 1.00 0.00 N ATOM 368 NH2 ARG B 6 13.410 -0.231 -10.605 1.00 0.00 N ATOM 0 H ARG B 6 11.816 -1.867 -5.627 1.00 0.00 H new ATOM 0 HA ARG B 6 12.153 -3.062 -8.286 1.00 0.00 H new ATOM 0 HB2 ARG B 6 13.290 -3.698 -5.500 1.00 0.00 H new ATOM 0 HB3 ARG B 6 13.564 -4.717 -6.900 1.00 0.00 H new ATOM 0 HG2 ARG B 6 14.448 -1.827 -6.618 1.00 0.00 H new ATOM 0 HG3 ARG B 6 15.476 -3.231 -6.411 1.00 0.00 H new ATOM 0 HD2 ARG B 6 16.025 -2.935 -8.583 1.00 0.00 H new ATOM 0 HD3 ARG B 6 14.476 -3.670 -8.946 1.00 0.00 H new ATOM 0 HE ARG B 6 14.786 -0.708 -8.615 1.00 0.00 H new ATOM 0 HH11 ARG B 6 13.621 -3.432 -10.618 1.00 0.00 H new ATOM 0 HH12 ARG B 6 12.805 -2.346 -11.747 1.00 0.00 H new ATOM 0 HH21 ARG B 6 13.700 0.594 -10.079 1.00 0.00 H new ATOM 0 HH22 ARG B 6 12.849 -0.126 -11.450 1.00 0.00 H new ATOM 382 N ASP B 7 11.132 -5.370 -7.603 1.00 0.00 N ATOM 383 CA ASP B 7 10.420 -6.603 -7.303 1.00 0.00 C ATOM 384 C ASP B 7 10.759 -7.156 -5.910 1.00 0.00 C ATOM 385 O ASP B 7 10.019 -7.973 -5.380 1.00 0.00 O ATOM 386 CB ASP B 7 10.836 -7.634 -8.355 1.00 0.00 C ATOM 387 CG ASP B 7 12.290 -8.061 -8.169 1.00 0.00 C ATOM 388 OD1 ASP B 7 13.197 -7.249 -8.442 1.00 0.00 O ATOM 389 OD2 ASP B 7 12.490 -9.198 -7.713 1.00 0.00 O ATOM 0 H ASP B 7 11.759 -5.460 -8.403 1.00 0.00 H new ATOM 0 HA ASP B 7 9.349 -6.400 -7.317 1.00 0.00 H new ATOM 0 HB2 ASP B 7 10.187 -8.507 -8.288 1.00 0.00 H new ATOM 0 HB3 ASP B 7 10.703 -7.214 -9.352 1.00 0.00 H new ATOM 394 N SER B 8 11.902 -6.738 -5.358 1.00 0.00 N ATOM 395 CA SER B 8 12.600 -7.332 -4.226 1.00 0.00 C ATOM 396 C SER B 8 11.884 -7.222 -2.871 1.00 0.00 C ATOM 397 O SER B 8 12.482 -7.577 -1.859 1.00 0.00 O ATOM 398 CB SER B 8 14.003 -6.719 -4.166 1.00 0.00 C ATOM 399 OG SER B 8 14.649 -6.881 -5.411 1.00 0.00 O ATOM 0 H SER B 8 12.393 -5.920 -5.719 1.00 0.00 H new ATOM 0 HA SER B 8 12.636 -8.407 -4.402 1.00 0.00 H new ATOM 0 HB2 SER B 8 13.937 -5.660 -3.915 1.00 0.00 H new ATOM 0 HB3 SER B 8 14.586 -7.197 -3.379 1.00 0.00 H new ATOM 0 HG SER B 8 15.545 -6.486 -5.369 1.00 0.00 H new ATOM 405 N GLY B 9 10.633 -6.746 -2.836 1.00 0.00 N ATOM 406 CA GLY B 9 9.774 -6.710 -1.668 1.00 0.00 C ATOM 407 C GLY B 9 8.373 -7.129 -2.115 1.00 0.00 C ATOM 408 O GLY B 9 8.177 -8.304 -2.397 1.00 0.00 O ATOM 0 H GLY B 9 10.181 -6.360 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY B 9 10.148 -7.383 -0.896 1.00 0.00 H new ATOM 0 HA3 GLY B 9 9.755 -5.709 -1.236 1.00 0.00 H new ATOM 412 N TYR B 10 7.385 -6.231 -2.216 1.00 0.00 N ATOM 413 CA TYR B 10 7.430 -4.852 -1.797 1.00 0.00 C ATOM 414 C TYR B 10 6.034 -4.251 -1.716 1.00 0.00 C ATOM 415 O TYR B 10 5.166 -4.520 -2.545 1.00 0.00 O ATOM 416 CB TYR B 10 8.256 -4.019 -2.789 1.00 0.00 C ATOM 417 CG TYR B 10 9.456 -3.335 -2.182 1.00 0.00 C ATOM 418 CD1 TYR B 10 9.336 -2.621 -0.978 1.00 0.00 C ATOM 419 CD2 TYR B 10 10.697 -3.410 -2.833 1.00 0.00 C ATOM 420 CE1 TYR B 10 10.432 -1.931 -0.449 1.00 0.00 C ATOM 421 CE2 TYR B 10 11.802 -2.728 -2.313 1.00 0.00 C ATOM 422 CZ TYR B 10 11.665 -1.969 -1.132 1.00 0.00 C ATOM 423 OH TYR B 10 12.733 -1.300 -0.636 1.00 0.00 O ATOM 0 H TYR B 10 6.482 -6.479 -2.620 1.00 0.00 H new ATOM 0 HA TYR B 10 7.890 -4.830 -0.809 1.00 0.00 H new ATOM 0 HB2 TYR B 10 8.593 -4.668 -3.597 1.00 0.00 H new ATOM 0 HB3 TYR B 10 7.610 -3.263 -3.236 1.00 0.00 H new ATOM 0 HD1 TYR B 10 8.390 -2.605 -0.457 1.00 0.00 H new ATOM 0 HD2 TYR B 10 10.799 -3.994 -3.736 1.00 0.00 H new ATOM 0 HE1 TYR B 10 10.335 -1.376 0.472 1.00 0.00 H new ATOM 0 HE2 TYR B 10 12.757 -2.782 -2.814 1.00 0.00 H new ATOM 0 HH TYR B 10 12.452 -0.758 0.131 1.00 0.00 H new ATOM 433 N GLU B 11 5.912 -3.303 -0.788 1.00 0.00 N ATOM 434 CA GLU B 11 5.281 -2.036 -1.076 1.00 0.00 C ATOM 435 C GLU B 11 6.306 -0.957 -0.714 1.00 0.00 C ATOM 436 O GLU B 11 6.772 -0.899 0.423 1.00 0.00 O ATOM 437 CB GLU B 11 4.015 -1.904 -0.242 1.00 0.00 C ATOM 438 CG GLU B 11 3.217 -0.655 -0.627 1.00 0.00 C ATOM 439 CD GLU B 11 2.202 -0.238 0.430 1.00 0.00 C ATOM 440 OE1 GLU B 11 1.821 -1.066 1.283 1.00 0.00 O ATOM 441 OE2 GLU B 11 1.801 0.931 0.395 1.00 0.00 O ATOM 0 H GLU B 11 6.247 -3.399 0.171 1.00 0.00 H new ATOM 0 HA GLU B 11 4.989 -1.945 -2.122 1.00 0.00 H new ATOM 0 HB2 GLU B 11 3.394 -2.790 -0.378 1.00 0.00 H new ATOM 0 HB3 GLU B 11 4.277 -1.858 0.815 1.00 0.00 H new ATOM 0 HG2 GLU B 11 3.908 0.169 -0.802 1.00 0.00 H new ATOM 0 HG3 GLU B 11 2.697 -0.840 -1.567 1.00 0.00 H new ATOM 448 N VAL B 12 6.667 -0.120 -1.688 1.00 0.00 N ATOM 449 CA VAL B 12 7.689 0.910 -1.567 1.00 0.00 C ATOM 450 C VAL B 12 7.081 2.205 -1.007 1.00 0.00 C ATOM 451 O VAL B 12 7.809 3.024 -0.451 1.00 0.00 O ATOM 452 CB VAL B 12 8.391 1.143 -2.927 1.00 0.00 C ATOM 453 CG1 VAL B 12 9.587 2.098 -2.787 1.00 0.00 C ATOM 454 CG2 VAL B 12 8.953 -0.164 -3.500 1.00 0.00 C ATOM 0 H VAL B 12 6.238 -0.145 -2.613 1.00 0.00 H new ATOM 0 HA VAL B 12 8.449 0.572 -0.862 1.00 0.00 H new ATOM 0 HB VAL B 12 7.629 1.563 -3.584 1.00 0.00 H new ATOM 0 HG11 VAL B 12 10.056 2.239 -3.761 1.00 0.00 H new ATOM 0 HG12 VAL B 12 9.242 3.060 -2.408 1.00 0.00 H new ATOM 0 HG13 VAL B 12 10.312 1.673 -2.093 1.00 0.00 H new ATOM 0 HG21 VAL B 12 9.439 0.037 -4.455 1.00 0.00 H new ATOM 0 HG22 VAL B 12 9.680 -0.584 -2.804 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.140 -0.875 -3.649 1.00 0.00 H new ATOM 464 N HIS B 13 5.758 2.393 -1.155 1.00 0.00 N ATOM 465 CA HIS B 13 5.118 3.704 -1.139 1.00 0.00 C ATOM 466 C HIS B 13 5.258 4.475 0.172 1.00 0.00 C ATOM 467 O HIS B 13 5.273 5.701 0.147 1.00 0.00 O ATOM 468 CB HIS B 13 3.625 3.561 -1.458 1.00 0.00 C ATOM 469 CG HIS B 13 3.294 2.838 -2.737 1.00 0.00 C ATOM 470 ND1 HIS B 13 2.129 2.159 -2.998 1.00 0.00 N ATOM 471 CD2 HIS B 13 4.065 2.750 -3.862 1.00 0.00 C ATOM 472 CE1 HIS B 13 2.199 1.676 -4.247 1.00 0.00 C ATOM 473 NE2 HIS B 13 3.362 2.009 -4.817 1.00 0.00 N ATOM 0 H HIS B 13 5.102 1.624 -1.290 1.00 0.00 H new ATOM 0 HA HIS B 13 5.644 4.282 -1.898 1.00 0.00 H new ATOM 0 HB2 HIS B 13 3.145 3.037 -0.632 1.00 0.00 H new ATOM 0 HB3 HIS B 13 3.185 4.557 -1.502 1.00 0.00 H new ATOM 0 HD2 HIS B 13 5.048 3.179 -3.991 1.00 0.00 H new ATOM 0 HE1 HIS B 13 1.423 1.098 -4.727 1.00 0.00 H new ATOM 0 HE2 HIS B 13 3.673 1.771 -5.759 1.00 0.00 H new ATOM 481 N HIS B 14 5.373 3.768 1.296 1.00 0.00 N ATOM 482 CA HIS B 14 5.582 4.325 2.626 1.00 0.00 C ATOM 483 C HIS B 14 6.570 3.458 3.419 1.00 0.00 C ATOM 484 O HIS B 14 6.463 3.344 4.637 1.00 0.00 O ATOM 485 CB HIS B 14 4.234 4.513 3.340 1.00 0.00 C ATOM 486 CG HIS B 14 3.458 3.253 3.628 1.00 0.00 C ATOM 487 ND1 HIS B 14 3.377 2.582 4.827 1.00 0.00 N ATOM 488 CD2 HIS B 14 2.628 2.609 2.760 1.00 0.00 C ATOM 489 CE1 HIS B 14 2.513 1.567 4.678 1.00 0.00 C ATOM 490 NE2 HIS B 14 2.033 1.538 3.426 1.00 0.00 N ATOM 0 H HIS B 14 5.320 2.749 1.301 1.00 0.00 H new ATOM 0 HA HIS B 14 6.034 5.314 2.544 1.00 0.00 H new ATOM 0 HB2 HIS B 14 4.414 5.029 4.283 1.00 0.00 H new ATOM 0 HB3 HIS B 14 3.611 5.169 2.731 1.00 0.00 H new ATOM 0 HD1 HIS B 14 3.885 2.816 5.680 1.00 0.00 H new ATOM 0 HD2 HIS B 14 2.459 2.882 1.729 1.00 0.00 H new ATOM 0 HE1 HIS B 14 2.242 0.870 5.457 1.00 0.00 H new ATOM 498 N GLN B 15 7.520 2.819 2.724 1.00 0.00 N ATOM 499 CA GLN B 15 8.398 1.806 3.287 1.00 0.00 C ATOM 500 C GLN B 15 9.337 2.358 4.355 1.00 0.00 C ATOM 501 O GLN B 15 9.581 3.557 4.426 1.00 0.00 O ATOM 502 CB GLN B 15 9.144 1.088 2.161 1.00 0.00 C ATOM 503 CG GLN B 15 10.238 1.918 1.469 1.00 0.00 C ATOM 504 CD GLN B 15 11.629 1.523 1.959 1.00 0.00 C ATOM 505 OE1 GLN B 15 12.096 0.431 1.659 1.00 0.00 O ATOM 506 NE2 GLN B 15 12.303 2.378 2.720 1.00 0.00 N ATOM 0 H GLN B 15 7.697 3.001 1.736 1.00 0.00 H new ATOM 0 HA GLN B 15 7.780 1.077 3.811 1.00 0.00 H new ATOM 0 HB2 GLN B 15 9.598 0.184 2.566 1.00 0.00 H new ATOM 0 HB3 GLN B 15 8.420 0.772 1.410 1.00 0.00 H new ATOM 0 HG2 GLN B 15 10.177 1.776 0.390 1.00 0.00 H new ATOM 0 HG3 GLN B 15 10.070 2.978 1.662 1.00 0.00 H new ATOM 0 HE21 GLN B 15 11.894 3.282 2.957 1.00 0.00 H new ATOM 0 HE22 GLN B 15 13.230 2.131 3.067 1.00 0.00 H new ATOM 515 N LYS B 16 9.873 1.471 5.191 1.00 0.00 N ATOM 516 CA LYS B 16 10.771 1.835 6.285 1.00 0.00 C ATOM 517 C LYS B 16 11.936 0.843 6.354 1.00 0.00 C ATOM 518 O LYS B 16 11.945 -0.142 5.628 1.00 0.00 O ATOM 519 CB LYS B 16 9.978 1.921 7.602 1.00 0.00 C ATOM 520 CG LYS B 16 8.965 3.082 7.565 1.00 0.00 C ATOM 521 CD LYS B 16 8.273 3.331 8.904 1.00 0.00 C ATOM 522 CE LYS B 16 9.261 3.861 9.938 1.00 0.00 C ATOM 523 NZ LYS B 16 8.570 4.222 11.179 1.00 0.00 N ATOM 0 H LYS B 16 9.694 0.469 5.127 1.00 0.00 H new ATOM 0 HA LYS B 16 11.203 2.820 6.107 1.00 0.00 H new ATOM 0 HB2 LYS B 16 9.453 0.982 7.776 1.00 0.00 H new ATOM 0 HB3 LYS B 16 10.666 2.061 8.436 1.00 0.00 H new ATOM 0 HG2 LYS B 16 9.479 3.992 7.256 1.00 0.00 H new ATOM 0 HG3 LYS B 16 8.209 2.870 6.809 1.00 0.00 H new ATOM 0 HD2 LYS B 16 7.461 4.046 8.771 1.00 0.00 H new ATOM 0 HD3 LYS B 16 7.826 2.405 9.264 1.00 0.00 H new ATOM 0 HE2 LYS B 16 10.019 3.105 10.145 1.00 0.00 H new ATOM 0 HE3 LYS B 16 9.780 4.732 9.539 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 9.261 4.580 11.869 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 7.864 4.959 10.981 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 8.095 3.383 11.568 1.00 0.00 H new HETATM 537 N NH2 B 17 12.937 1.096 7.197 1.00 0.00 N TER 540 NH2 B 17 HETATM 541 ZN ZN A 101 0.800 0.305 2.325 1.00 0.00 ZN