USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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 6 HIS HD1 : A 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: A 14 HIS HE2 : A 14 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: B 6 HIS HD1 : B 6 HIS ND1 : A 18 ZNZN :(H bumps) USER MOD NoAdj-H: B 14 HIS HE2 : B 14 HIS NE2 : A 18 ZNZN :(H bumps) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.535 K(o=0.54,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -145:sc= 0.29 (180deg=0.0213) USER MOD Single : B 8 SER OG : rot -63:sc= 0.599 USER MOD Single : B 15 GLN : amide:sc= 0.241 X(o=0.24,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 164:sc=-0.00593 (180deg=-0.155) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 32.247 14.458 21.636 1.00 0.00 C HETATM 2 O ACE A 0 32.264 13.490 20.877 1.00 0.00 O HETATM 3 CH3 ACE A 0 33.524 15.267 21.825 1.00 0.00 C HETATM 0 H1 ACE A 0 33.350 16.299 21.519 1.00 0.00 H new HETATM 0 H2 ACE A 0 33.817 15.244 22.875 1.00 0.00 H new HETATM 0 H3 ACE A 0 34.320 14.838 21.217 1.00 0.00 H new ATOM 7 N ASP A 1 31.155 14.845 22.312 1.00 0.00 N ATOM 8 CA ASP A 1 29.887 14.114 22.267 1.00 0.00 C ATOM 9 C ASP A 1 28.701 14.977 22.730 1.00 0.00 C ATOM 10 O ASP A 1 28.853 15.831 23.605 1.00 0.00 O ATOM 11 CB ASP A 1 30.017 12.842 23.134 1.00 0.00 C ATOM 12 CG ASP A 1 28.966 11.763 22.861 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.246 11.867 21.843 1.00 0.00 O ATOM 14 OD2 ASP A 1 28.903 10.826 23.685 1.00 0.00 O ATOM 0 H ASP A 1 31.130 15.675 22.905 1.00 0.00 H new ATOM 0 HA ASP A 1 29.680 13.840 21.233 1.00 0.00 H new ATOM 0 HB2 ASP A 1 31.006 12.413 22.976 1.00 0.00 H new ATOM 0 HB3 ASP A 1 29.958 13.128 24.184 1.00 0.00 H new ATOM 19 N ALA A 2 27.507 14.702 22.175 1.00 0.00 N ATOM 20 CA ALA A 2 26.236 15.300 22.587 1.00 0.00 C ATOM 21 C ALA A 2 24.990 14.537 22.093 1.00 0.00 C ATOM 22 O ALA A 2 23.924 14.744 22.669 1.00 0.00 O ATOM 23 CB ALA A 2 26.175 16.761 22.119 1.00 0.00 C ATOM 0 H ALA A 2 27.403 14.039 21.407 1.00 0.00 H new ATOM 0 HA ALA A 2 26.211 15.242 23.675 1.00 0.00 H new ATOM 0 HB1 ALA A 2 25.227 17.203 22.428 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.998 17.320 22.564 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.256 16.799 21.033 1.00 0.00 H new ATOM 29 N GLU A 3 25.088 13.687 21.052 1.00 0.00 N ATOM 30 CA GLU A 3 23.932 13.132 20.326 1.00 0.00 C ATOM 31 C GLU A 3 23.124 12.095 21.115 1.00 0.00 C ATOM 32 O GLU A 3 22.005 11.777 20.712 1.00 0.00 O ATOM 33 CB GLU A 3 24.318 12.566 18.947 1.00 0.00 C ATOM 34 CG GLU A 3 25.013 13.563 18.013 1.00 0.00 C ATOM 35 CD GLU A 3 26.529 13.498 18.153 1.00 0.00 C ATOM 36 OE1 GLU A 3 27.047 14.163 19.076 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.141 12.771 17.343 1.00 0.00 O ATOM 0 H GLU A 3 25.984 13.363 20.688 1.00 0.00 H new ATOM 0 HA GLU A 3 23.277 13.992 20.182 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.975 11.708 19.093 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.417 12.198 18.456 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.733 13.352 16.981 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.669 14.573 18.237 1.00 0.00 H new ATOM 44 N PHE A 4 23.643 11.623 22.257 1.00 0.00 N ATOM 45 CA PHE A 4 22.915 10.814 23.232 1.00 0.00 C ATOM 46 C PHE A 4 21.673 11.534 23.788 1.00 0.00 C ATOM 47 O PHE A 4 20.781 10.875 24.321 1.00 0.00 O ATOM 48 CB PHE A 4 23.880 10.440 24.366 1.00 0.00 C ATOM 49 CG PHE A 4 24.570 11.620 25.029 1.00 0.00 C ATOM 50 CD1 PHE A 4 23.911 12.370 26.021 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.872 11.980 24.637 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.549 13.474 26.613 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.518 13.073 25.240 1.00 0.00 C ATOM 54 CZ PHE A 4 25.854 13.824 26.225 1.00 0.00 C ATOM 0 H PHE A 4 24.609 11.801 22.531 1.00 0.00 H new ATOM 0 HA PHE A 4 22.546 9.918 22.733 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.329 9.886 25.125 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.641 9.768 23.970 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.912 12.097 26.328 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.378 11.414 23.869 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.036 14.054 27.366 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.524 13.335 24.947 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.346 14.669 26.683 1.00 0.00 H new ATOM 64 N GLY A 5 21.609 12.868 23.654 1.00 0.00 N ATOM 65 CA GLY A 5 20.418 13.671 23.884 1.00 0.00 C ATOM 66 C GLY A 5 20.098 14.620 22.724 1.00 0.00 C ATOM 67 O GLY A 5 18.977 15.122 22.675 1.00 0.00 O ATOM 0 H GLY A 5 22.415 13.426 23.373 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.568 13.009 24.049 1.00 0.00 H new ATOM 0 HA3 GLY A 5 20.551 14.253 24.796 1.00 0.00 H new ATOM 71 N HIS A 6 21.050 14.873 21.809 1.00 0.00 N ATOM 72 CA HIS A 6 20.924 15.850 20.733 1.00 0.00 C ATOM 73 C HIS A 6 20.451 15.210 19.423 1.00 0.00 C ATOM 74 O HIS A 6 21.126 14.364 18.839 1.00 0.00 O ATOM 75 CB HIS A 6 22.241 16.636 20.568 1.00 0.00 C ATOM 76 CG HIS A 6 22.268 17.554 19.374 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.027 18.930 19.399 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.517 17.162 18.089 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.119 19.316 18.113 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.407 18.281 17.309 1.00 0.00 N ATOM 0 H HIS A 6 21.947 14.388 21.804 1.00 0.00 H new ATOM 0 HA HIS A 6 20.146 16.562 21.009 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.415 17.225 21.469 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.066 15.928 20.486 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.754 16.163 17.754 1.00 0.00 H new ATOM 0 HE1 HIS A 6 21.979 20.331 17.771 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.523 18.321 16.296 1.00 0.00 H new ATOM 88 N ASP A 7 19.311 15.720 18.945 1.00 0.00 N ATOM 89 CA ASP A 7 18.771 15.534 17.603 1.00 0.00 C ATOM 90 C ASP A 7 19.078 16.795 16.779 1.00 0.00 C ATOM 91 O ASP A 7 19.852 16.738 15.826 1.00 0.00 O ATOM 92 CB ASP A 7 17.262 15.222 17.692 1.00 0.00 C ATOM 93 CG ASP A 7 16.497 16.077 18.714 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.493 15.706 19.908 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.932 17.107 18.291 1.00 0.00 O ATOM 0 H ASP A 7 18.709 16.307 19.522 1.00 0.00 H new ATOM 0 HA ASP A 7 19.235 14.685 17.100 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.815 15.366 16.708 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.135 14.170 17.949 1.00 0.00 H new ATOM 100 N SER A 8 18.532 17.945 17.193 1.00 0.00 N ATOM 101 CA SER A 8 18.823 19.271 16.660 1.00 0.00 C ATOM 102 C SER A 8 18.693 20.273 17.818 1.00 0.00 C ATOM 103 O SER A 8 19.301 20.037 18.863 1.00 0.00 O ATOM 104 CB SER A 8 17.978 19.557 15.405 1.00 0.00 C ATOM 105 OG SER A 8 16.584 19.503 15.623 1.00 0.00 O ATOM 0 H SER A 8 17.843 17.972 17.945 1.00 0.00 H new ATOM 0 HA SER A 8 19.844 19.359 16.288 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.237 20.545 15.023 1.00 0.00 H new ATOM 0 HB3 SER A 8 18.242 18.837 14.631 1.00 0.00 H new ATOM 0 HG SER A 8 16.114 19.696 14.785 1.00 0.00 H new ATOM 111 N GLY A 9 17.928 21.365 17.679 1.00 0.00 N ATOM 112 CA GLY A 9 17.636 22.261 18.795 1.00 0.00 C ATOM 113 C GLY A 9 17.743 23.747 18.467 1.00 0.00 C ATOM 114 O GLY A 9 17.851 24.525 19.405 1.00 0.00 O ATOM 0 H GLY A 9 17.500 21.646 16.797 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.628 22.054 19.154 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.319 22.034 19.613 1.00 0.00 H new ATOM 118 N PHE A 10 17.749 24.145 17.187 1.00 0.00 N ATOM 119 CA PHE A 10 18.097 25.498 16.740 1.00 0.00 C ATOM 120 C PHE A 10 16.980 26.550 16.885 1.00 0.00 C ATOM 121 O PHE A 10 17.290 27.734 17.001 1.00 0.00 O ATOM 122 CB PHE A 10 18.593 25.417 15.288 1.00 0.00 C ATOM 123 CG PHE A 10 17.667 24.674 14.340 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.563 25.329 13.761 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.896 23.313 14.057 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.686 24.623 12.919 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.018 22.607 13.219 1.00 0.00 C ATOM 128 CZ PHE A 10 15.911 23.261 12.654 1.00 0.00 C ATOM 0 H PHE A 10 17.506 23.520 16.418 1.00 0.00 H new ATOM 0 HA PHE A 10 18.880 25.856 17.409 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.739 26.429 14.912 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.568 24.929 15.278 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.390 26.375 13.964 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.750 22.811 14.486 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.840 25.127 12.476 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.194 21.562 13.009 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.232 22.717 12.015 1.00 0.00 H new ATOM 138 N GLU A 11 15.705 26.140 16.905 1.00 0.00 N ATOM 139 CA GLU A 11 14.532 27.012 17.036 1.00 0.00 C ATOM 140 C GLU A 11 13.371 26.152 17.533 1.00 0.00 C ATOM 141 O GLU A 11 12.826 26.406 18.606 1.00 0.00 O ATOM 142 CB GLU A 11 14.213 27.694 15.692 1.00 0.00 C ATOM 143 CG GLU A 11 12.944 28.558 15.773 1.00 0.00 C ATOM 144 CD GLU A 11 12.655 29.276 14.456 1.00 0.00 C ATOM 145 OE1 GLU A 11 12.479 28.567 13.439 1.00 0.00 O ATOM 146 OE2 GLU A 11 12.606 30.525 14.490 1.00 0.00 O ATOM 0 H GLU A 11 15.454 25.155 16.827 1.00 0.00 H new ATOM 0 HA GLU A 11 14.720 27.814 17.750 1.00 0.00 H new ATOM 0 HB2 GLU A 11 15.056 28.316 15.391 1.00 0.00 H new ATOM 0 HB3 GLU A 11 14.086 26.934 14.921 1.00 0.00 H new ATOM 0 HG2 GLU A 11 12.094 27.929 16.037 1.00 0.00 H new ATOM 0 HG3 GLU A 11 13.056 29.293 16.570 1.00 0.00 H new ATOM 153 N VAL A 12 13.090 25.067 16.802 1.00 0.00 N ATOM 154 CA VAL A 12 12.617 23.815 17.379 1.00 0.00 C ATOM 155 C VAL A 12 13.570 23.425 18.519 1.00 0.00 C ATOM 156 O VAL A 12 14.782 23.418 18.323 1.00 0.00 O ATOM 157 CB VAL A 12 12.536 22.736 16.268 1.00 0.00 C ATOM 158 CG1 VAL A 12 13.827 22.574 15.436 1.00 0.00 C ATOM 159 CG2 VAL A 12 12.130 21.366 16.829 1.00 0.00 C ATOM 0 H VAL A 12 13.187 25.039 15.787 1.00 0.00 H new ATOM 0 HA VAL A 12 11.615 23.917 17.795 1.00 0.00 H new ATOM 0 HB VAL A 12 11.764 23.109 15.596 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.680 21.799 14.684 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.064 23.517 14.944 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.650 22.291 16.092 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.085 20.639 16.018 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.865 21.042 17.566 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.151 21.442 17.302 1.00 0.00 H new ATOM 169 N ARG A 13 13.027 23.114 19.704 1.00 0.00 N ATOM 170 CA ARG A 13 13.795 22.566 20.824 1.00 0.00 C ATOM 171 C ARG A 13 13.885 21.041 20.690 1.00 0.00 C ATOM 172 O ARG A 13 13.019 20.427 20.065 1.00 0.00 O ATOM 173 CB ARG A 13 13.147 22.932 22.172 1.00 0.00 C ATOM 174 CG ARG A 13 13.520 24.319 22.715 1.00 0.00 C ATOM 175 CD ARG A 13 12.936 25.491 21.924 1.00 0.00 C ATOM 176 NE ARG A 13 13.090 26.731 22.694 1.00 0.00 N ATOM 177 CZ ARG A 13 13.032 27.987 22.232 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.850 28.255 20.936 1.00 0.00 N ATOM 179 NH2 ARG A 13 13.159 28.997 23.097 1.00 0.00 N ATOM 0 H ARG A 13 12.036 23.237 19.911 1.00 0.00 H new ATOM 0 HA ARG A 13 14.796 22.998 20.798 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.064 22.880 22.063 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.430 22.181 22.910 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.184 24.392 23.749 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.606 24.410 22.726 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.443 25.583 20.963 1.00 0.00 H new ATOM 0 HD3 ARG A 13 11.882 25.311 21.713 1.00 0.00 H new ATOM 0 HE ARG A 13 13.260 26.624 23.694 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.751 27.492 20.266 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.810 29.223 20.616 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.297 28.804 24.089 1.00 0.00 H new ATOM 0 HH22 ARG A 13 13.118 29.961 22.765 1.00 0.00 H new ATOM 193 N HIS A 14 14.922 20.456 21.316 1.00 0.00 N ATOM 194 CA HIS A 14 15.225 19.024 21.375 1.00 0.00 C ATOM 195 C HIS A 14 13.957 18.168 21.477 1.00 0.00 C ATOM 196 O HIS A 14 13.101 18.405 22.330 1.00 0.00 O ATOM 197 CB HIS A 14 16.133 18.732 22.577 1.00 0.00 C ATOM 198 CG HIS A 14 17.609 18.920 22.356 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.574 18.031 22.751 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.256 19.993 21.808 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.770 18.565 22.481 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.634 19.757 21.882 1.00 0.00 N ATOM 0 H HIS A 14 15.611 21.010 21.825 1.00 0.00 H new ATOM 0 HA HIS A 14 15.732 18.761 20.447 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.826 19.374 23.402 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.962 17.703 22.893 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.409 17.119 23.177 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.785 20.871 21.390 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.716 18.100 22.714 1.00 0.00 H new ATOM 210 N GLN A 15 13.861 17.187 20.576 1.00 0.00 N ATOM 211 CA GLN A 15 12.643 16.443 20.271 1.00 0.00 C ATOM 212 C GLN A 15 12.617 15.069 20.954 1.00 0.00 C ATOM 213 O GLN A 15 11.531 14.526 21.152 1.00 0.00 O ATOM 214 CB GLN A 15 12.564 16.258 18.744 1.00 0.00 C ATOM 215 CG GLN A 15 12.408 17.588 17.985 1.00 0.00 C ATOM 216 CD GLN A 15 12.647 17.430 16.484 1.00 0.00 C ATOM 217 OE1 GLN A 15 11.714 17.422 15.690 1.00 0.00 O ATOM 218 NE2 GLN A 15 13.909 17.310 16.079 1.00 0.00 N ATOM 0 H GLN A 15 14.660 16.880 20.021 1.00 0.00 H new ATOM 0 HA GLN A 15 11.789 17.007 20.647 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.465 15.752 18.398 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.722 15.609 18.505 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.406 17.984 18.152 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.110 18.318 18.388 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.667 17.320 16.762 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.118 17.208 15.086 1.00 0.00 H new ATOM 227 N LYS A 16 13.790 14.511 21.300 1.00 0.00 N ATOM 228 CA LYS A 16 13.922 13.177 21.879 1.00 0.00 C ATOM 229 C LYS A 16 13.632 13.226 23.383 1.00 0.00 C ATOM 230 O LYS A 16 14.518 13.462 24.203 1.00 0.00 O ATOM 231 CB LYS A 16 15.310 12.592 21.561 1.00 0.00 C ATOM 232 CG LYS A 16 15.466 12.317 20.057 1.00 0.00 C ATOM 233 CD LYS A 16 16.772 11.605 19.677 1.00 0.00 C ATOM 234 CE LYS A 16 18.029 12.385 20.075 1.00 0.00 C ATOM 235 NZ LYS A 16 19.205 11.886 19.345 1.00 0.00 N ATOM 0 H LYS A 16 14.684 14.988 21.180 1.00 0.00 H new ATOM 0 HA LYS A 16 13.187 12.508 21.432 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.084 13.286 21.889 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.454 11.667 22.119 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.625 11.711 19.721 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.412 13.263 19.519 1.00 0.00 H new ATOM 0 HD2 LYS A 16 16.795 10.625 20.154 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.785 11.435 18.600 1.00 0.00 H new ATOM 0 HE2 LYS A 16 17.887 13.445 19.864 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.195 12.293 21.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 20.043 11.939 19.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.045 10.898 19.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 19.360 12.468 18.497 1.00 0.00 H new HETATM 249 N NH2 A 17 12.370 12.997 23.748 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.679 12.807 16.937 1.00 0.00 C HETATM 254 O ACE B 0 31.355 12.650 17.952 1.00 0.00 O HETATM 255 CH3 ACE B 0 30.735 11.764 15.831 1.00 0.00 C HETATM 0 H1 ACE B 0 29.740 11.349 15.671 1.00 0.00 H new HETATM 0 H2 ACE B 0 31.087 12.229 14.910 1.00 0.00 H new HETATM 0 H3 ACE B 0 31.419 10.965 16.118 1.00 0.00 H new ATOM 259 N ASP B 1 29.884 13.866 16.721 1.00 0.00 N ATOM 260 CA ASP B 1 29.733 14.999 17.631 1.00 0.00 C ATOM 261 C ASP B 1 28.611 15.945 17.168 1.00 0.00 C ATOM 262 O ASP B 1 28.219 15.961 15.999 1.00 0.00 O ATOM 263 CB ASP B 1 31.056 15.786 17.756 1.00 0.00 C ATOM 264 CG ASP B 1 31.245 16.560 19.064 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.371 16.451 19.953 1.00 0.00 O ATOM 266 OD2 ASP B 1 32.269 17.267 19.154 1.00 0.00 O ATOM 0 H ASP B 1 29.313 13.955 15.880 1.00 0.00 H new ATOM 0 HA ASP B 1 29.466 14.595 18.607 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.885 15.087 17.645 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.119 16.490 16.926 1.00 0.00 H new ATOM 271 N ALA B 2 28.163 16.783 18.107 1.00 0.00 N ATOM 272 CA ALA B 2 27.324 17.956 17.907 1.00 0.00 C ATOM 273 C ALA B 2 27.687 19.070 18.907 1.00 0.00 C ATOM 274 O ALA B 2 27.178 20.176 18.757 1.00 0.00 O ATOM 275 CB ALA B 2 25.849 17.552 18.016 1.00 0.00 C ATOM 0 H ALA B 2 28.395 16.646 19.091 1.00 0.00 H new ATOM 0 HA ALA B 2 27.499 18.358 16.909 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.219 18.429 17.867 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.619 16.806 17.255 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.659 17.133 19.004 1.00 0.00 H new ATOM 281 N GLU B 3 28.566 18.798 19.891 1.00 0.00 N ATOM 282 CA GLU B 3 29.004 19.683 20.976 1.00 0.00 C ATOM 283 C GLU B 3 29.610 21.011 20.493 1.00 0.00 C ATOM 284 O GLU B 3 29.514 22.009 21.207 1.00 0.00 O ATOM 285 CB GLU B 3 30.022 18.911 21.831 1.00 0.00 C ATOM 286 CG GLU B 3 30.298 19.576 23.188 1.00 0.00 C ATOM 287 CD GLU B 3 31.365 18.862 24.021 1.00 0.00 C ATOM 288 OE1 GLU B 3 32.096 18.026 23.452 1.00 0.00 O ATOM 289 OE2 GLU B 3 31.449 19.178 25.226 1.00 0.00 O ATOM 0 H GLU B 3 29.019 17.886 19.948 1.00 0.00 H new ATOM 0 HA GLU B 3 28.124 19.964 21.554 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.654 17.899 21.998 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.958 18.823 21.279 1.00 0.00 H new ATOM 0 HG2 GLU B 3 30.611 20.606 23.020 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.370 19.614 23.759 1.00 0.00 H new ATOM 296 N PHE B 4 30.187 21.041 19.281 1.00 0.00 N ATOM 297 CA PHE B 4 30.719 22.245 18.636 1.00 0.00 C ATOM 298 C PHE B 4 29.675 23.365 18.486 1.00 0.00 C ATOM 299 O PHE B 4 30.047 24.536 18.437 1.00 0.00 O ATOM 300 CB PHE B 4 31.291 21.862 17.261 1.00 0.00 C ATOM 301 CG PHE B 4 30.375 21.024 16.378 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.303 21.620 15.684 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.601 19.640 16.248 1.00 0.00 C ATOM 304 CE1 PHE B 4 28.453 20.835 14.885 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.770 18.863 15.424 1.00 0.00 C ATOM 306 CZ PHE B 4 28.689 19.457 14.752 1.00 0.00 C ATOM 0 H PHE B 4 30.298 20.203 18.710 1.00 0.00 H new ATOM 0 HA PHE B 4 31.501 22.645 19.281 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.545 22.777 16.725 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.220 21.313 17.414 1.00 0.00 H new ATOM 0 HD1 PHE B 4 29.134 22.683 15.766 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.415 19.175 16.783 1.00 0.00 H new ATOM 0 HE1 PHE B 4 27.619 21.292 14.374 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.963 17.807 15.307 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.040 18.855 14.134 1.00 0.00 H new ATOM 316 N GLY B 5 28.386 23.002 18.424 1.00 0.00 N ATOM 317 CA GLY B 5 27.250 23.909 18.396 1.00 0.00 C ATOM 318 C GLY B 5 26.209 23.586 19.471 1.00 0.00 C ATOM 319 O GLY B 5 25.227 24.312 19.567 1.00 0.00 O ATOM 0 H GLY B 5 28.104 22.022 18.391 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.603 24.931 18.533 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.778 23.864 17.414 1.00 0.00 H new ATOM 323 N HIS B 6 26.390 22.518 20.262 1.00 0.00 N ATOM 324 CA HIS B 6 25.464 22.110 21.310 1.00 0.00 C ATOM 325 C HIS B 6 26.005 22.534 22.675 1.00 0.00 C ATOM 326 O HIS B 6 27.067 22.093 23.113 1.00 0.00 O ATOM 327 CB HIS B 6 25.189 20.598 21.242 1.00 0.00 C ATOM 328 CG HIS B 6 24.390 20.085 22.412 1.00 0.00 C ATOM 329 ND1 HIS B 6 22.996 20.013 22.480 1.00 0.00 N ATOM 330 CD2 HIS B 6 24.924 19.680 23.601 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.738 19.582 23.729 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.870 19.373 24.421 1.00 0.00 N ATOM 0 H HIS B 6 27.203 21.907 20.183 1.00 0.00 H new ATOM 0 HA HIS B 6 24.508 22.611 21.157 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.654 20.374 20.319 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.138 20.065 21.197 1.00 0.00 H new ATOM 0 HD2 HIS B 6 25.973 19.614 23.848 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.746 19.424 24.125 1.00 0.00 H new ATOM 0 HE2 HIS B 6 23.934 19.045 25.385 1.00 0.00 H new ATOM 340 N ASP B 7 25.195 23.354 23.345 1.00 0.00 N ATOM 341 CA ASP B 7 25.312 23.769 24.738 1.00 0.00 C ATOM 342 C ASP B 7 24.120 23.248 25.558 1.00 0.00 C ATOM 343 O ASP B 7 24.265 22.983 26.748 1.00 0.00 O ATOM 344 CB ASP B 7 25.332 25.306 24.777 1.00 0.00 C ATOM 345 CG ASP B 7 24.022 25.929 24.284 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.699 25.751 23.087 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.345 26.554 25.124 1.00 0.00 O ATOM 0 H ASP B 7 24.383 23.774 22.894 1.00 0.00 H new ATOM 0 HA ASP B 7 26.226 23.361 25.169 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.525 25.637 25.798 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.156 25.670 24.163 1.00 0.00 H new ATOM 352 N SER B 8 22.957 23.101 24.906 1.00 0.00 N ATOM 353 CA SER B 8 21.657 22.739 25.459 1.00 0.00 C ATOM 354 C SER B 8 20.667 22.655 24.283 1.00 0.00 C ATOM 355 O SER B 8 21.004 22.065 23.257 1.00 0.00 O ATOM 356 CB SER B 8 21.226 23.696 26.592 1.00 0.00 C ATOM 357 OG SER B 8 21.072 25.030 26.155 1.00 0.00 O ATOM 0 H SER B 8 22.905 23.245 23.898 1.00 0.00 H new ATOM 0 HA SER B 8 21.694 21.766 25.949 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.285 23.347 27.017 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.968 23.664 27.390 1.00 0.00 H new ATOM 0 HG SER B 8 21.936 25.375 25.847 1.00 0.00 H new ATOM 363 N GLY B 9 19.466 23.235 24.406 1.00 0.00 N ATOM 364 CA GLY B 9 18.437 23.222 23.374 1.00 0.00 C ATOM 365 C GLY B 9 17.099 22.668 23.864 1.00 0.00 C ATOM 366 O GLY B 9 16.240 22.403 23.031 1.00 0.00 O ATOM 0 H GLY B 9 19.182 23.736 25.248 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.289 24.237 23.005 1.00 0.00 H new ATOM 0 HA3 GLY B 9 18.784 22.624 22.532 1.00 0.00 H new ATOM 370 N PHE B 10 16.926 22.465 25.177 1.00 0.00 N ATOM 371 CA PHE B 10 15.789 21.759 25.768 1.00 0.00 C ATOM 372 C PHE B 10 14.609 22.656 26.185 1.00 0.00 C ATOM 373 O PHE B 10 13.534 22.128 26.459 1.00 0.00 O ATOM 374 CB PHE B 10 16.292 20.908 26.952 1.00 0.00 C ATOM 375 CG PHE B 10 17.375 21.522 27.833 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.153 22.741 28.502 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.614 20.868 27.986 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.162 23.313 29.295 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.618 21.429 28.794 1.00 0.00 C ATOM 380 CZ PHE B 10 19.394 22.655 29.444 1.00 0.00 C ATOM 0 H PHE B 10 17.593 22.798 25.873 1.00 0.00 H new ATOM 0 HA PHE B 10 15.373 21.125 24.985 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.437 20.667 27.584 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.671 19.966 26.556 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.200 23.240 28.405 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.793 19.931 27.480 1.00 0.00 H new ATOM 0 HE1 PHE B 10 17.990 24.258 29.790 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.562 20.918 28.915 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.169 23.091 30.058 1.00 0.00 H new ATOM 390 N GLU B 11 14.779 23.984 26.235 1.00 0.00 N ATOM 391 CA GLU B 11 13.803 24.925 26.795 1.00 0.00 C ATOM 392 C GLU B 11 14.133 26.324 26.277 1.00 0.00 C ATOM 393 O GLU B 11 13.302 26.958 25.630 1.00 0.00 O ATOM 394 CB GLU B 11 13.856 24.847 28.333 1.00 0.00 C ATOM 395 CG GLU B 11 12.923 25.842 29.031 1.00 0.00 C ATOM 396 CD GLU B 11 13.008 25.700 30.551 1.00 0.00 C ATOM 397 OE1 GLU B 11 14.096 25.995 31.091 1.00 0.00 O ATOM 398 OE2 GLU B 11 11.986 25.311 31.156 1.00 0.00 O ATOM 0 H GLU B 11 15.618 24.443 25.879 1.00 0.00 H new ATOM 0 HA GLU B 11 12.787 24.677 26.487 1.00 0.00 H new ATOM 0 HB2 GLU B 11 13.595 23.836 28.646 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.879 25.029 28.662 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.188 26.859 28.742 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.897 25.675 28.703 1.00 0.00 H new ATOM 405 N VAL B 12 15.384 26.751 26.483 1.00 0.00 N ATOM 406 CA VAL B 12 16.088 27.630 25.560 1.00 0.00 C ATOM 407 C VAL B 12 16.464 26.791 24.328 1.00 0.00 C ATOM 408 O VAL B 12 16.780 25.612 24.480 1.00 0.00 O ATOM 409 CB VAL B 12 17.318 28.232 26.286 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.476 27.234 26.479 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.812 29.499 25.578 1.00 0.00 C ATOM 0 H VAL B 12 15.934 26.491 27.302 1.00 0.00 H new ATOM 0 HA VAL B 12 15.476 28.469 25.228 1.00 0.00 H new ATOM 0 HB VAL B 12 16.970 28.492 27.286 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.300 27.728 26.994 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.132 26.388 27.074 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.816 26.879 25.506 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.675 29.899 26.109 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.096 29.256 24.554 1.00 0.00 H new ATOM 0 HG23 VAL B 12 17.016 30.243 25.567 1.00 0.00 H new ATOM 421 N ARG B 13 16.462 27.378 23.123 1.00 0.00 N ATOM 422 CA ARG B 13 17.095 26.749 21.958 1.00 0.00 C ATOM 423 C ARG B 13 18.623 26.938 22.018 1.00 0.00 C ATOM 424 O ARG B 13 19.140 27.581 22.930 1.00 0.00 O ATOM 425 CB ARG B 13 16.431 27.198 20.638 1.00 0.00 C ATOM 426 CG ARG B 13 16.362 28.697 20.342 1.00 0.00 C ATOM 427 CD ARG B 13 17.728 29.347 20.112 1.00 0.00 C ATOM 428 NE ARG B 13 17.569 30.736 19.673 1.00 0.00 N ATOM 429 CZ ARG B 13 18.565 31.598 19.429 1.00 0.00 C ATOM 430 NH1 ARG B 13 19.848 31.230 19.454 1.00 0.00 N ATOM 431 NH2 ARG B 13 18.267 32.865 19.155 1.00 0.00 N ATOM 0 H ARG B 13 16.031 28.282 22.931 1.00 0.00 H new ATOM 0 HA ARG B 13 16.928 25.672 21.986 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.964 26.720 19.816 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.413 26.808 20.627 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.742 28.855 19.459 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.867 29.199 21.173 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.312 29.315 21.032 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.283 28.784 19.362 1.00 0.00 H new ATOM 0 HE ARG B 13 16.616 31.076 19.542 1.00 0.00 H new ATOM 0 HH11 ARG B 13 20.097 30.264 19.664 1.00 0.00 H new ATOM 0 HH12 ARG B 13 20.579 31.915 19.263 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.293 33.167 19.133 1.00 0.00 H new ATOM 0 HH22 ARG B 13 19.013 33.535 18.967 1.00 0.00 H new ATOM 445 N HIS B 14 19.347 26.368 21.049 1.00 0.00 N ATOM 446 CA HIS B 14 20.804 26.398 20.955 1.00 0.00 C ATOM 447 C HIS B 14 21.347 27.823 21.054 1.00 0.00 C ATOM 448 O HIS B 14 20.880 28.712 20.351 1.00 0.00 O ATOM 449 CB HIS B 14 21.235 25.777 19.621 1.00 0.00 C ATOM 450 CG HIS B 14 21.439 24.291 19.675 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.482 23.614 19.102 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.695 23.375 20.364 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.386 22.332 19.472 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.303 22.125 20.231 1.00 0.00 N ATOM 0 H HIS B 14 18.914 25.854 20.281 1.00 0.00 H new ATOM 0 HA HIS B 14 21.211 25.827 21.790 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.481 26.002 18.867 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.162 26.249 19.295 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.202 24.015 18.501 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.791 23.582 20.917 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.092 21.563 19.194 1.00 0.00 H new ATOM 462 N GLN B 15 22.345 28.009 21.921 1.00 0.00 N ATOM 463 CA GLN B 15 22.991 29.283 22.209 1.00 0.00 C ATOM 464 C GLN B 15 24.407 29.302 21.617 1.00 0.00 C ATOM 465 O GLN B 15 24.825 30.331 21.088 1.00 0.00 O ATOM 466 CB GLN B 15 23.034 29.499 23.732 1.00 0.00 C ATOM 467 CG GLN B 15 21.668 29.299 24.417 1.00 0.00 C ATOM 468 CD GLN B 15 21.699 29.665 25.898 1.00 0.00 C ATOM 469 OE1 GLN B 15 21.475 30.816 26.257 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.974 28.692 26.765 1.00 0.00 N ATOM 0 H GLN B 15 22.739 27.240 22.463 1.00 0.00 H new ATOM 0 HA GLN B 15 22.422 30.093 21.753 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.756 28.809 24.169 1.00 0.00 H new ATOM 0 HB3 GLN B 15 23.392 30.508 23.939 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.919 29.908 23.911 1.00 0.00 H new ATOM 0 HG3 GLN B 15 21.360 28.259 24.309 1.00 0.00 H new ATOM 0 HE21 GLN B 15 22.155 27.746 26.429 1.00 0.00 H new ATOM 0 HE22 GLN B 15 22.003 28.893 27.765 1.00 0.00 H new ATOM 479 N LYS B 16 25.104 28.154 21.643 1.00 0.00 N ATOM 480 CA LYS B 16 26.337 27.906 20.894 1.00 0.00 C ATOM 481 C LYS B 16 26.029 27.531 19.433 1.00 0.00 C ATOM 482 O LYS B 16 26.890 27.622 18.562 1.00 0.00 O ATOM 483 CB LYS B 16 27.110 26.787 21.614 1.00 0.00 C ATOM 484 CG LYS B 16 28.549 26.627 21.107 1.00 0.00 C ATOM 485 CD LYS B 16 29.310 25.565 21.913 1.00 0.00 C ATOM 486 CE LYS B 16 30.816 25.654 21.645 1.00 0.00 C ATOM 487 NZ LYS B 16 31.408 26.842 22.285 1.00 0.00 N ATOM 0 H LYS B 16 24.813 27.353 22.203 1.00 0.00 H new ATOM 0 HA LYS B 16 26.946 28.809 20.860 1.00 0.00 H new ATOM 0 HB2 LYS B 16 27.129 26.997 22.683 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.578 25.844 21.484 1.00 0.00 H new ATOM 0 HG2 LYS B 16 28.537 26.347 20.054 1.00 0.00 H new ATOM 0 HG3 LYS B 16 29.070 27.582 21.177 1.00 0.00 H new ATOM 0 HD2 LYS B 16 29.117 25.702 22.977 1.00 0.00 H new ATOM 0 HD3 LYS B 16 28.947 24.572 21.648 1.00 0.00 H new ATOM 0 HE2 LYS B 16 31.307 24.755 22.018 1.00 0.00 H new ATOM 0 HE3 LYS B 16 30.994 25.691 20.570 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 32.442 26.738 22.321 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 31.164 27.690 21.735 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 31.036 26.937 23.251 1.00 0.00 H new HETATM 501 N NH2 B 17 24.795 27.113 19.142 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.471 20.199 21.010 1.00 0.00 ZN