USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 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 -79:sc= 0.176 USER MOD Single : A 15 GLN : amide:sc= 0.288 X(o=0.29,f=-0.014) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -92:sc= 0.335 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 30.067 12.063 21.779 1.00 0.00 C HETATM 2 O ACE A 0 30.481 11.446 22.760 1.00 0.00 O HETATM 3 CH3 ACE A 0 30.469 11.601 20.384 1.00 0.00 C HETATM 0 H1 ACE A 0 29.576 11.344 19.814 1.00 0.00 H new HETATM 0 H2 ACE A 0 31.006 12.402 19.876 1.00 0.00 H new HETATM 0 H3 ACE A 0 31.113 10.725 20.462 1.00 0.00 H new ATOM 7 N ASP A 1 29.255 13.127 21.861 1.00 0.00 N ATOM 8 CA ASP A 1 28.713 13.651 23.112 1.00 0.00 C ATOM 9 C ASP A 1 27.425 14.450 22.882 1.00 0.00 C ATOM 10 O ASP A 1 27.278 15.150 21.881 1.00 0.00 O ATOM 11 CB ASP A 1 29.771 14.492 23.843 1.00 0.00 C ATOM 12 CG ASP A 1 29.345 14.933 25.249 1.00 0.00 C ATOM 13 OD1 ASP A 1 28.716 14.118 25.958 1.00 0.00 O ATOM 14 OD2 ASP A 1 29.668 16.088 25.608 1.00 0.00 O ATOM 0 H ASP A 1 28.954 13.654 21.041 1.00 0.00 H new ATOM 0 HA ASP A 1 28.451 12.804 23.746 1.00 0.00 H new ATOM 0 HB2 ASP A 1 30.693 13.916 23.917 1.00 0.00 H new ATOM 0 HB3 ASP A 1 29.995 15.377 23.247 1.00 0.00 H new ATOM 19 N ALA A 2 26.511 14.318 23.855 1.00 0.00 N ATOM 20 CA ALA A 2 25.219 14.984 24.006 1.00 0.00 C ATOM 21 C ALA A 2 24.092 14.367 23.169 1.00 0.00 C ATOM 22 O ALA A 2 22.938 14.685 23.451 1.00 0.00 O ATOM 23 CB ALA A 2 25.306 16.496 23.754 1.00 0.00 C ATOM 0 H ALA A 2 26.680 13.677 24.630 1.00 0.00 H new ATOM 0 HA ALA A 2 24.955 14.821 25.051 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.320 16.943 23.879 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.000 16.944 24.465 1.00 0.00 H new ATOM 0 HB3 ALA A 2 25.660 16.676 22.739 1.00 0.00 H new ATOM 29 N GLU A 3 24.386 13.509 22.172 1.00 0.00 N ATOM 30 CA GLU A 3 23.385 13.011 21.221 1.00 0.00 C ATOM 31 C GLU A 3 22.320 12.106 21.861 1.00 0.00 C ATOM 32 O GLU A 3 21.294 11.855 21.229 1.00 0.00 O ATOM 33 CB GLU A 3 24.009 12.294 20.010 1.00 0.00 C ATOM 34 CG GLU A 3 25.164 13.037 19.317 1.00 0.00 C ATOM 35 CD GLU A 3 26.554 12.727 19.884 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.660 11.903 20.820 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.513 13.321 19.352 1.00 0.00 O ATOM 0 H GLU A 3 25.325 13.145 22.008 1.00 0.00 H new ATOM 0 HA GLU A 3 22.887 13.915 20.870 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.372 11.319 20.336 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.225 12.113 19.275 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.155 12.787 18.256 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.986 14.110 19.393 1.00 0.00 H new ATOM 44 N PHE A 4 22.519 11.658 23.112 1.00 0.00 N ATOM 45 CA PHE A 4 21.498 10.969 23.901 1.00 0.00 C ATOM 46 C PHE A 4 20.218 11.803 24.075 1.00 0.00 C ATOM 47 O PHE A 4 19.140 11.235 24.248 1.00 0.00 O ATOM 48 CB PHE A 4 22.076 10.569 25.270 1.00 0.00 C ATOM 49 CG PHE A 4 22.810 11.653 26.049 1.00 0.00 C ATOM 50 CD1 PHE A 4 22.107 12.694 26.691 1.00 0.00 C ATOM 51 CD2 PHE A 4 24.212 11.598 26.161 1.00 0.00 C ATOM 52 CE1 PHE A 4 22.806 13.679 27.412 1.00 0.00 C ATOM 53 CE2 PHE A 4 24.912 12.584 26.877 1.00 0.00 C ATOM 54 CZ PHE A 4 24.208 13.626 27.503 1.00 0.00 C ATOM 0 H PHE A 4 23.405 11.768 23.605 1.00 0.00 H new ATOM 0 HA PHE A 4 21.211 10.073 23.350 1.00 0.00 H new ATOM 0 HB2 PHE A 4 21.258 10.200 25.889 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.762 9.736 25.119 1.00 0.00 H new ATOM 0 HD1 PHE A 4 21.030 12.735 26.629 1.00 0.00 H new ATOM 0 HD2 PHE A 4 24.755 10.791 25.692 1.00 0.00 H new ATOM 0 HE1 PHE A 4 22.264 14.478 27.897 1.00 0.00 H new ATOM 0 HE2 PHE A 4 25.989 12.541 26.946 1.00 0.00 H new ATOM 0 HZ PHE A 4 24.743 14.386 28.054 1.00 0.00 H new ATOM 64 N GLY A 5 20.329 13.138 24.015 1.00 0.00 N ATOM 65 CA GLY A 5 19.205 14.062 24.050 1.00 0.00 C ATOM 66 C GLY A 5 19.223 15.086 22.921 1.00 0.00 C ATOM 67 O GLY A 5 18.241 15.810 22.785 1.00 0.00 O ATOM 0 H GLY A 5 21.230 13.609 23.939 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.276 13.494 23.999 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.206 14.587 25.005 1.00 0.00 H new ATOM 71 N HIS A 6 20.305 15.156 22.134 1.00 0.00 N ATOM 72 CA HIS A 6 20.470 16.067 21.011 1.00 0.00 C ATOM 73 C HIS A 6 20.251 15.316 19.696 1.00 0.00 C ATOM 74 O HIS A 6 20.892 14.305 19.417 1.00 0.00 O ATOM 75 CB HIS A 6 21.866 16.718 21.074 1.00 0.00 C ATOM 76 CG HIS A 6 22.309 17.430 19.820 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.395 18.814 19.652 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.804 16.812 18.706 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.932 18.982 18.428 1.00 0.00 C ATOM 80 NE2 HIS A 6 23.173 17.802 17.834 1.00 0.00 N ATOM 0 H HIS A 6 21.116 14.553 22.274 1.00 0.00 H new ATOM 0 HA HIS A 6 19.727 16.862 21.065 1.00 0.00 H new ATOM 0 HB2 HIS A 6 21.878 17.431 21.899 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.598 15.945 21.310 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.888 15.748 18.544 1.00 0.00 H new ATOM 0 HE1 HIS A 6 23.142 19.943 17.982 1.00 0.00 H new ATOM 0 HE2 HIS A 6 23.561 17.667 16.901 1.00 0.00 H new ATOM 88 N ASP A 7 19.388 15.894 18.862 1.00 0.00 N ATOM 89 CA ASP A 7 19.273 15.608 17.439 1.00 0.00 C ATOM 90 C ASP A 7 19.828 16.799 16.657 1.00 0.00 C ATOM 91 O ASP A 7 20.605 16.651 15.721 1.00 0.00 O ATOM 92 CB ASP A 7 17.795 15.342 17.099 1.00 0.00 C ATOM 93 CG ASP A 7 16.839 16.545 17.198 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.838 17.230 18.245 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.124 16.778 16.199 1.00 0.00 O ATOM 0 H ASP A 7 18.724 16.603 19.175 1.00 0.00 H new ATOM 0 HA ASP A 7 19.845 14.721 17.168 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.744 14.949 16.084 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.428 14.559 17.763 1.00 0.00 H new ATOM 100 N SER A 8 19.387 17.983 17.076 1.00 0.00 N ATOM 101 CA SER A 8 19.627 19.296 16.536 1.00 0.00 C ATOM 102 C SER A 8 19.334 20.240 17.704 1.00 0.00 C ATOM 103 O SER A 8 19.872 20.033 18.791 1.00 0.00 O ATOM 104 CB SER A 8 18.807 19.503 15.255 1.00 0.00 C ATOM 105 OG SER A 8 17.410 19.485 15.472 1.00 0.00 O ATOM 0 H SER A 8 18.785 18.038 17.897 1.00 0.00 H new ATOM 0 HA SER A 8 20.644 19.478 16.190 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.085 20.456 14.805 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.066 18.724 14.537 1.00 0.00 H new ATOM 0 HG SER A 8 17.103 18.558 15.550 1.00 0.00 H new ATOM 111 N GLY A 9 18.524 21.282 17.492 1.00 0.00 N ATOM 112 CA GLY A 9 17.975 22.098 18.561 1.00 0.00 C ATOM 113 C GLY A 9 18.286 23.577 18.376 1.00 0.00 C ATOM 114 O GLY A 9 18.472 24.258 19.376 1.00 0.00 O ATOM 0 H GLY A 9 18.233 21.580 16.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.895 21.959 18.604 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.378 21.761 19.516 1.00 0.00 H new ATOM 118 N PHE A 10 18.363 24.068 17.129 1.00 0.00 N ATOM 119 CA PHE A 10 18.856 25.407 16.809 1.00 0.00 C ATOM 120 C PHE A 10 17.859 26.542 17.097 1.00 0.00 C ATOM 121 O PHE A 10 18.259 27.493 17.761 1.00 0.00 O ATOM 122 CB PHE A 10 19.408 25.449 15.375 1.00 0.00 C ATOM 123 CG PHE A 10 18.765 24.524 14.353 1.00 0.00 C ATOM 124 CD1 PHE A 10 17.469 24.769 13.874 1.00 0.00 C ATOM 125 CD2 PHE A 10 19.468 23.404 13.879 1.00 0.00 C ATOM 126 CE1 PHE A 10 16.870 23.880 12.965 1.00 0.00 C ATOM 127 CE2 PHE A 10 18.872 22.506 12.981 1.00 0.00 C ATOM 128 CZ PHE A 10 17.568 22.743 12.524 1.00 0.00 C ATOM 0 H PHE A 10 18.079 23.535 16.307 1.00 0.00 H new ATOM 0 HA PHE A 10 19.676 25.604 17.499 1.00 0.00 H new ATOM 0 HB2 PHE A 10 19.318 26.472 15.009 1.00 0.00 H new ATOM 0 HB3 PHE A 10 20.472 25.218 15.416 1.00 0.00 H new ATOM 0 HD1 PHE A 10 16.930 25.644 14.205 1.00 0.00 H new ATOM 0 HD2 PHE A 10 20.481 23.232 14.210 1.00 0.00 H new ATOM 0 HE1 PHE A 10 15.870 24.071 12.604 1.00 0.00 H new ATOM 0 HE2 PHE A 10 19.415 21.636 12.643 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.102 22.054 11.835 1.00 0.00 H new ATOM 138 N GLU A 11 16.591 26.459 16.660 1.00 0.00 N ATOM 139 CA GLU A 11 15.547 27.430 17.027 1.00 0.00 C ATOM 140 C GLU A 11 14.278 26.713 17.498 1.00 0.00 C ATOM 141 O GLU A 11 13.674 27.107 18.494 1.00 0.00 O ATOM 142 CB GLU A 11 15.297 28.461 15.907 1.00 0.00 C ATOM 143 CG GLU A 11 14.260 28.141 14.820 1.00 0.00 C ATOM 144 CD GLU A 11 14.729 27.081 13.831 1.00 0.00 C ATOM 145 OE1 GLU A 11 15.497 27.461 12.916 1.00 0.00 O ATOM 146 OE2 GLU A 11 14.326 25.913 13.993 1.00 0.00 O ATOM 0 H GLU A 11 16.261 25.717 16.043 1.00 0.00 H new ATOM 0 HA GLU A 11 15.904 28.014 17.875 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.999 29.396 16.381 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.249 28.645 15.410 1.00 0.00 H new ATOM 0 HG2 GLU A 11 13.339 27.802 15.295 1.00 0.00 H new ATOM 0 HG3 GLU A 11 14.021 29.055 14.276 1.00 0.00 H new ATOM 153 N VAL A 12 13.954 25.592 16.845 1.00 0.00 N ATOM 154 CA VAL A 12 13.289 24.462 17.472 1.00 0.00 C ATOM 155 C VAL A 12 14.254 23.905 18.522 1.00 0.00 C ATOM 156 O VAL A 12 15.459 23.914 18.293 1.00 0.00 O ATOM 157 CB VAL A 12 12.914 23.437 16.377 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.113 22.681 15.777 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.904 22.418 16.901 1.00 0.00 C ATOM 0 H VAL A 12 14.152 25.450 15.855 1.00 0.00 H new ATOM 0 HA VAL A 12 12.360 24.736 17.971 1.00 0.00 H new ATOM 0 HB VAL A 12 12.478 24.036 15.577 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.760 21.983 15.018 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.802 23.393 15.323 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.627 22.131 16.565 1.00 0.00 H new ATOM 0 HG21 VAL A 12 11.658 21.709 16.110 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.333 21.882 17.748 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.998 22.934 17.220 1.00 0.00 H new ATOM 169 N ARG A 13 13.752 23.422 19.663 1.00 0.00 N ATOM 170 CA ARG A 13 14.579 22.733 20.655 1.00 0.00 C ATOM 171 C ARG A 13 14.692 21.233 20.316 1.00 0.00 C ATOM 172 O ARG A 13 14.225 20.794 19.267 1.00 0.00 O ATOM 173 CB ARG A 13 14.081 23.084 22.072 1.00 0.00 C ATOM 174 CG ARG A 13 12.631 22.728 22.408 1.00 0.00 C ATOM 175 CD ARG A 13 12.380 21.225 22.511 1.00 0.00 C ATOM 176 NE ARG A 13 11.067 20.998 23.109 1.00 0.00 N ATOM 177 CZ ARG A 13 10.641 19.878 23.702 1.00 0.00 C ATOM 178 NH1 ARG A 13 11.336 18.739 23.643 1.00 0.00 N ATOM 179 NH2 ARG A 13 9.483 19.914 24.362 1.00 0.00 N ATOM 0 H ARG A 13 12.768 23.497 19.922 1.00 0.00 H new ATOM 0 HA ARG A 13 15.612 23.081 20.628 1.00 0.00 H new ATOM 0 HB2 ARG A 13 14.728 22.583 22.792 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.209 24.156 22.220 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.359 23.199 23.353 1.00 0.00 H new ATOM 0 HG3 ARG A 13 11.976 23.146 21.643 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.427 20.768 21.523 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.155 20.755 23.117 1.00 0.00 H new ATOM 0 HE ARG A 13 10.407 21.774 23.070 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.220 18.706 23.134 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.983 17.902 24.107 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.947 20.781 24.405 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.133 19.075 24.824 1.00 0.00 H new ATOM 193 N HIS A 14 15.331 20.447 21.191 1.00 0.00 N ATOM 194 CA HIS A 14 15.609 19.021 21.023 1.00 0.00 C ATOM 195 C HIS A 14 14.319 18.226 20.793 1.00 0.00 C ATOM 196 O HIS A 14 13.389 18.308 21.593 1.00 0.00 O ATOM 197 CB HIS A 14 16.325 18.490 22.276 1.00 0.00 C ATOM 198 CG HIS A 14 17.780 18.867 22.444 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.543 18.646 23.567 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.606 19.431 21.512 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.797 19.041 23.297 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.896 19.535 22.050 1.00 0.00 N ATOM 0 H HIS A 14 15.684 20.808 22.077 1.00 0.00 H new ATOM 0 HA HIS A 14 16.245 18.896 20.147 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.780 18.841 23.152 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.255 17.402 22.272 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.214 18.252 24.448 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.312 19.746 20.521 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.621 18.971 23.992 1.00 0.00 H new ATOM 210 N GLN A 15 14.287 17.451 19.705 1.00 0.00 N ATOM 211 CA GLN A 15 13.098 16.776 19.190 1.00 0.00 C ATOM 212 C GLN A 15 13.103 15.269 19.515 1.00 0.00 C ATOM 213 O GLN A 15 12.543 14.493 18.742 1.00 0.00 O ATOM 214 CB GLN A 15 12.973 17.034 17.671 1.00 0.00 C ATOM 215 CG GLN A 15 13.087 18.516 17.282 1.00 0.00 C ATOM 216 CD GLN A 15 12.878 18.749 15.789 1.00 0.00 C ATOM 217 OE1 GLN A 15 11.795 19.138 15.363 1.00 0.00 O ATOM 218 NE2 GLN A 15 13.918 18.524 14.987 1.00 0.00 N ATOM 0 H GLN A 15 15.118 17.272 19.141 1.00 0.00 H new ATOM 0 HA GLN A 15 12.222 17.191 19.689 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.748 16.471 17.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.014 16.650 17.324 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.351 19.092 17.842 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.070 18.889 17.570 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.803 18.201 15.378 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.829 18.675 13.982 1.00 0.00 H new ATOM 227 N LYS A 16 13.735 14.835 20.625 1.00 0.00 N ATOM 228 CA LYS A 16 13.794 13.415 21.010 1.00 0.00 C ATOM 229 C LYS A 16 12.419 12.805 21.350 1.00 0.00 C ATOM 230 O LYS A 16 12.302 11.585 21.445 1.00 0.00 O ATOM 231 CB LYS A 16 14.787 13.171 22.166 1.00 0.00 C ATOM 232 CG LYS A 16 14.333 13.706 23.535 1.00 0.00 C ATOM 233 CD LYS A 16 15.195 13.110 24.653 1.00 0.00 C ATOM 234 CE LYS A 16 14.648 13.504 26.024 1.00 0.00 C ATOM 235 NZ LYS A 16 15.252 12.684 27.086 1.00 0.00 N ATOM 0 H LYS A 16 14.216 15.457 21.275 1.00 0.00 H new ATOM 0 HA LYS A 16 14.156 12.899 20.121 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.965 12.099 22.252 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.740 13.633 21.910 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.407 14.793 23.550 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.285 13.455 23.702 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.217 12.024 24.563 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.223 13.459 24.552 1.00 0.00 H new ATOM 0 HE2 LYS A 16 14.852 14.558 26.212 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.565 13.382 26.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.865 12.970 28.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.036 11.681 26.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.283 12.821 27.086 1.00 0.00 H new HETATM 249 N NH2 A 17 11.384 13.624 21.554 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.349 12.990 17.021 1.00 0.00 C HETATM 254 O ACE B 0 31.421 13.286 17.549 1.00 0.00 O HETATM 255 CH3 ACE B 0 30.165 11.594 16.446 1.00 0.00 C HETATM 0 H1 ACE B 0 29.334 11.100 16.950 1.00 0.00 H new HETATM 0 H2 ACE B 0 29.952 11.665 15.379 1.00 0.00 H new HETATM 0 H3 ACE B 0 31.077 11.016 16.596 1.00 0.00 H new ATOM 259 N ASP B 1 29.309 13.831 16.924 1.00 0.00 N ATOM 260 CA ASP B 1 29.356 15.220 17.376 1.00 0.00 C ATOM 261 C ASP B 1 27.950 15.826 17.519 1.00 0.00 C ATOM 262 O ASP B 1 26.970 15.340 16.952 1.00 0.00 O ATOM 263 CB ASP B 1 30.243 16.052 16.419 1.00 0.00 C ATOM 264 CG ASP B 1 31.133 17.081 17.128 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.588 17.902 17.900 1.00 0.00 O ATOM 266 OD2 ASP B 1 32.355 17.053 16.871 1.00 0.00 O ATOM 0 H ASP B 1 28.409 13.561 16.527 1.00 0.00 H new ATOM 0 HA ASP B 1 29.801 15.242 18.371 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.875 15.374 15.845 1.00 0.00 H new ATOM 0 HB3 ASP B 1 29.603 16.571 15.706 1.00 0.00 H new ATOM 271 N ALA B 2 27.896 16.938 18.262 1.00 0.00 N ATOM 272 CA ALA B 2 26.738 17.798 18.478 1.00 0.00 C ATOM 273 C ALA B 2 27.176 19.263 18.621 1.00 0.00 C ATOM 274 O ALA B 2 26.445 20.160 18.202 1.00 0.00 O ATOM 275 CB ALA B 2 26.041 17.358 19.769 1.00 0.00 C ATOM 0 H ALA B 2 28.718 17.279 18.760 1.00 0.00 H new ATOM 0 HA ALA B 2 26.063 17.715 17.626 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.172 17.991 19.947 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.721 16.320 19.674 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.734 17.449 20.606 1.00 0.00 H new ATOM 281 N GLU B 3 28.352 19.485 19.232 1.00 0.00 N ATOM 282 CA GLU B 3 28.823 20.749 19.800 1.00 0.00 C ATOM 283 C GLU B 3 29.260 21.795 18.766 1.00 0.00 C ATOM 284 O GLU B 3 29.544 22.925 19.160 1.00 0.00 O ATOM 285 CB GLU B 3 29.935 20.447 20.816 1.00 0.00 C ATOM 286 CG GLU B 3 29.394 19.715 22.057 1.00 0.00 C ATOM 287 CD GLU B 3 30.528 19.221 22.955 1.00 0.00 C ATOM 288 OE1 GLU B 3 31.185 20.080 23.585 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.729 17.988 22.997 1.00 0.00 O ATOM 0 H GLU B 3 29.037 18.738 19.347 1.00 0.00 H new ATOM 0 HA GLU B 3 27.973 21.217 20.296 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.705 19.838 20.342 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.410 21.379 21.122 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.746 20.385 22.622 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.782 18.869 21.744 1.00 0.00 H new ATOM 296 N PHE B 4 29.230 21.464 17.465 1.00 0.00 N ATOM 297 CA PHE B 4 29.286 22.421 16.355 1.00 0.00 C ATOM 298 C PHE B 4 28.288 23.576 16.509 1.00 0.00 C ATOM 299 O PHE B 4 28.570 24.686 16.057 1.00 0.00 O ATOM 300 CB PHE B 4 29.059 21.674 15.035 1.00 0.00 C ATOM 301 CG PHE B 4 27.954 20.633 15.043 1.00 0.00 C ATOM 302 CD1 PHE B 4 26.601 21.014 14.937 1.00 0.00 C ATOM 303 CD2 PHE B 4 28.288 19.271 15.151 1.00 0.00 C ATOM 304 CE1 PHE B 4 25.589 20.039 14.949 1.00 0.00 C ATOM 305 CE2 PHE B 4 27.277 18.299 15.141 1.00 0.00 C ATOM 306 CZ PHE B 4 25.932 18.682 15.052 1.00 0.00 C ATOM 0 H PHE B 4 29.164 20.496 17.151 1.00 0.00 H new ATOM 0 HA PHE B 4 30.275 22.878 16.359 1.00 0.00 H new ATOM 0 HB2 PHE B 4 28.836 22.407 14.259 1.00 0.00 H new ATOM 0 HB3 PHE B 4 29.991 21.184 14.752 1.00 0.00 H new ATOM 0 HD1 PHE B 4 26.341 22.058 14.846 1.00 0.00 H new ATOM 0 HD2 PHE B 4 29.322 18.974 15.242 1.00 0.00 H new ATOM 0 HE1 PHE B 4 24.552 20.333 14.879 1.00 0.00 H new ATOM 0 HE2 PHE B 4 27.536 17.252 15.202 1.00 0.00 H new ATOM 0 HZ PHE B 4 25.157 17.930 15.063 1.00 0.00 H new ATOM 316 N GLY B 5 27.162 23.325 17.187 1.00 0.00 N ATOM 317 CA GLY B 5 26.275 24.355 17.689 1.00 0.00 C ATOM 318 C GLY B 5 25.402 23.862 18.842 1.00 0.00 C ATOM 319 O GLY B 5 24.387 24.495 19.109 1.00 0.00 O ATOM 0 H GLY B 5 26.845 22.379 17.401 1.00 0.00 H new ATOM 0 HA2 GLY B 5 26.866 25.208 18.023 1.00 0.00 H new ATOM 0 HA3 GLY B 5 25.637 24.707 16.879 1.00 0.00 H new ATOM 323 N HIS B 6 25.784 22.772 19.532 1.00 0.00 N ATOM 324 CA HIS B 6 25.197 22.379 20.810 1.00 0.00 C ATOM 325 C HIS B 6 25.952 23.036 21.965 1.00 0.00 C ATOM 326 O HIS B 6 27.179 22.992 22.053 1.00 0.00 O ATOM 327 CB HIS B 6 25.153 20.849 20.974 1.00 0.00 C ATOM 328 CG HIS B 6 24.684 20.367 22.325 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.399 19.906 22.633 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.468 20.294 23.442 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.453 19.584 23.938 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.672 19.815 24.450 1.00 0.00 N ATOM 0 H HIS B 6 26.516 22.139 19.209 1.00 0.00 H new ATOM 0 HA HIS B 6 24.165 22.730 20.825 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.496 20.435 20.209 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.150 20.450 20.788 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.512 20.562 23.516 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.621 19.190 24.502 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.956 19.661 25.418 1.00 0.00 H new ATOM 340 N ASP B 7 25.153 23.582 22.881 1.00 0.00 N ATOM 341 CA ASP B 7 25.532 24.093 24.192 1.00 0.00 C ATOM 342 C ASP B 7 24.544 23.610 25.265 1.00 0.00 C ATOM 343 O ASP B 7 24.894 23.549 26.440 1.00 0.00 O ATOM 344 CB ASP B 7 25.534 25.632 24.161 1.00 0.00 C ATOM 345 CG ASP B 7 24.156 26.245 23.861 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.567 25.896 22.815 1.00 0.00 O ATOM 347 OD2 ASP B 7 23.701 27.068 24.682 1.00 0.00 O ATOM 0 H ASP B 7 24.153 23.685 22.711 1.00 0.00 H new ATOM 0 HA ASP B 7 26.528 23.723 24.437 1.00 0.00 H new ATOM 0 HB2 ASP B 7 25.887 26.006 25.122 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.245 25.971 23.407 1.00 0.00 H new ATOM 352 N SER B 8 23.317 23.278 24.843 1.00 0.00 N ATOM 353 CA SER B 8 22.129 23.027 25.645 1.00 0.00 C ATOM 354 C SER B 8 21.053 22.546 24.660 1.00 0.00 C ATOM 355 O SER B 8 21.329 21.651 23.863 1.00 0.00 O ATOM 356 CB SER B 8 21.742 24.265 26.487 1.00 0.00 C ATOM 357 OG SER B 8 21.406 25.383 25.689 1.00 0.00 O ATOM 0 H SER B 8 23.122 23.171 23.848 1.00 0.00 H new ATOM 0 HA SER B 8 22.286 22.257 26.401 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.897 24.014 27.128 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.572 24.528 27.143 1.00 0.00 H new ATOM 0 HG SER B 8 22.204 25.932 25.542 1.00 0.00 H new ATOM 363 N GLY B 9 19.842 23.114 24.683 1.00 0.00 N ATOM 364 CA GLY B 9 18.876 22.942 23.608 1.00 0.00 C ATOM 365 C GLY B 9 17.686 22.081 24.004 1.00 0.00 C ATOM 366 O GLY B 9 16.945 21.686 23.121 1.00 0.00 O ATOM 0 H GLY B 9 19.511 23.703 25.447 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.518 23.921 23.290 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.374 22.490 22.750 1.00 0.00 H new ATOM 370 N PHE B 10 17.513 21.769 25.292 1.00 0.00 N ATOM 371 CA PHE B 10 16.509 20.835 25.801 1.00 0.00 C ATOM 372 C PHE B 10 15.111 21.453 25.962 1.00 0.00 C ATOM 373 O PHE B 10 14.128 20.714 25.890 1.00 0.00 O ATOM 374 CB PHE B 10 17.010 20.242 27.134 1.00 0.00 C ATOM 375 CG PHE B 10 17.961 21.118 27.940 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.510 22.313 28.535 1.00 0.00 C ATOM 377 CD2 PHE B 10 19.321 20.763 28.041 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.414 23.151 29.214 1.00 0.00 C ATOM 379 CE2 PHE B 10 20.220 21.594 28.732 1.00 0.00 C ATOM 380 CZ PHE B 10 19.768 22.789 29.315 1.00 0.00 C ATOM 0 H PHE B 10 18.087 22.174 26.031 1.00 0.00 H new ATOM 0 HA PHE B 10 16.387 20.048 25.057 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.144 20.013 27.755 1.00 0.00 H new ATOM 0 HB3 PHE B 10 17.510 19.296 26.923 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.467 22.587 28.470 1.00 0.00 H new ATOM 0 HD2 PHE B 10 19.674 19.849 27.586 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.067 24.073 29.658 1.00 0.00 H new ATOM 0 HE2 PHE B 10 21.260 21.313 28.815 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.461 23.429 29.841 1.00 0.00 H new ATOM 390 N GLU B 11 15.014 22.776 26.154 1.00 0.00 N ATOM 391 CA GLU B 11 13.773 23.483 26.463 1.00 0.00 C ATOM 392 C GLU B 11 13.907 24.924 25.964 1.00 0.00 C ATOM 393 O GLU B 11 13.228 25.277 25.000 1.00 0.00 O ATOM 394 CB GLU B 11 13.481 23.372 27.969 1.00 0.00 C ATOM 395 CG GLU B 11 12.150 24.029 28.358 1.00 0.00 C ATOM 396 CD GLU B 11 11.800 23.787 29.827 1.00 0.00 C ATOM 397 OE1 GLU B 11 11.652 22.600 30.199 1.00 0.00 O ATOM 398 OE2 GLU B 11 11.664 24.789 30.558 1.00 0.00 O ATOM 0 H GLU B 11 15.821 23.397 26.096 1.00 0.00 H new ATOM 0 HA GLU B 11 12.916 23.041 25.956 1.00 0.00 H new ATOM 0 HB2 GLU B 11 13.461 22.321 28.256 1.00 0.00 H new ATOM 0 HB3 GLU B 11 14.291 23.840 28.529 1.00 0.00 H new ATOM 0 HG2 GLU B 11 12.206 25.101 28.171 1.00 0.00 H new ATOM 0 HG3 GLU B 11 11.353 23.636 27.726 1.00 0.00 H new ATOM 405 N VAL B 12 14.862 25.701 26.506 1.00 0.00 N ATOM 406 CA VAL B 12 15.518 26.727 25.698 1.00 0.00 C ATOM 407 C VAL B 12 16.267 25.995 24.582 1.00 0.00 C ATOM 408 O VAL B 12 16.930 24.990 24.843 1.00 0.00 O ATOM 409 CB VAL B 12 16.442 27.656 26.526 1.00 0.00 C ATOM 410 CG1 VAL B 12 17.766 27.011 26.979 1.00 0.00 C ATOM 411 CG2 VAL B 12 16.764 28.937 25.732 1.00 0.00 C ATOM 0 H VAL B 12 15.185 25.637 27.471 1.00 0.00 H new ATOM 0 HA VAL B 12 14.774 27.406 25.280 1.00 0.00 H new ATOM 0 HB VAL B 12 15.877 27.880 27.431 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.346 27.735 27.551 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.553 26.143 27.602 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.337 26.699 26.104 1.00 0.00 H new ATOM 0 HG21 VAL B 12 17.414 29.580 26.326 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.268 28.672 24.802 1.00 0.00 H new ATOM 0 HG23 VAL B 12 15.839 29.467 25.505 1.00 0.00 H new ATOM 421 N ARG B 13 16.165 26.505 23.353 1.00 0.00 N ATOM 422 CA ARG B 13 16.961 26.052 22.218 1.00 0.00 C ATOM 423 C ARG B 13 18.437 26.459 22.392 1.00 0.00 C ATOM 424 O ARG B 13 18.803 27.110 23.372 1.00 0.00 O ATOM 425 CB ARG B 13 16.313 26.547 20.913 1.00 0.00 C ATOM 426 CG ARG B 13 16.104 28.065 20.810 1.00 0.00 C ATOM 427 CD ARG B 13 17.390 28.872 20.639 1.00 0.00 C ATOM 428 NE ARG B 13 17.077 30.187 20.080 1.00 0.00 N ATOM 429 CZ ARG B 13 17.938 31.069 19.562 1.00 0.00 C ATOM 430 NH1 ARG B 13 19.241 30.818 19.413 1.00 0.00 N ATOM 431 NH2 ARG B 13 17.462 32.249 19.182 1.00 0.00 N ATOM 0 H ARG B 13 15.516 27.256 23.118 1.00 0.00 H new ATOM 0 HA ARG B 13 16.972 24.963 22.166 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.933 26.226 20.076 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.346 26.057 20.800 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.446 28.272 19.966 1.00 0.00 H new ATOM 0 HG3 ARG B 13 15.590 28.410 21.707 1.00 0.00 H new ATOM 0 HD2 ARG B 13 17.890 28.985 21.601 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.079 28.341 19.982 1.00 0.00 H new ATOM 0 HE ARG B 13 16.095 30.461 20.086 1.00 0.00 H new ATOM 0 HH11 ARG B 13 19.623 29.917 19.701 1.00 0.00 H new ATOM 0 HH12 ARG B 13 19.854 31.527 19.012 1.00 0.00 H new ATOM 0 HH21 ARG B 13 16.469 32.457 19.290 1.00 0.00 H new ATOM 0 HH22 ARG B 13 18.089 32.947 18.782 1.00 0.00 H new ATOM 445 N HIS B 14 19.292 26.065 21.444 1.00 0.00 N ATOM 446 CA HIS B 14 20.723 26.336 21.481 1.00 0.00 C ATOM 447 C HIS B 14 20.991 27.833 21.527 1.00 0.00 C ATOM 448 O HIS B 14 20.517 28.567 20.666 1.00 0.00 O ATOM 449 CB HIS B 14 21.413 25.762 20.239 1.00 0.00 C ATOM 450 CG HIS B 14 21.468 24.263 20.173 1.00 0.00 C ATOM 451 ND1 HIS B 14 21.671 23.530 19.034 1.00 0.00 N ATOM 452 CD2 HIS B 14 21.451 23.380 21.218 1.00 0.00 C ATOM 453 CE1 HIS B 14 21.792 22.246 19.394 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.641 22.087 20.718 1.00 0.00 N ATOM 0 H HIS B 14 19.000 25.541 20.619 1.00 0.00 H new ATOM 0 HA HIS B 14 21.120 25.864 22.380 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.896 26.130 19.353 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.431 26.149 20.197 1.00 0.00 H new ATOM 0 HD1 HIS B 14 21.721 23.896 18.083 1.00 0.00 H new ATOM 0 HD2 HIS B 14 21.314 23.638 22.258 1.00 0.00 H new ATOM 0 HE1 HIS B 14 21.987 21.438 18.704 1.00 0.00 H new ATOM 462 N GLN B 15 21.783 28.263 22.511 1.00 0.00 N ATOM 463 CA GLN B 15 22.222 29.644 22.656 1.00 0.00 C ATOM 464 C GLN B 15 23.646 29.850 22.117 1.00 0.00 C ATOM 465 O GLN B 15 24.077 30.996 22.000 1.00 0.00 O ATOM 466 CB GLN B 15 22.079 30.091 24.121 1.00 0.00 C ATOM 467 CG GLN B 15 20.700 29.743 24.715 1.00 0.00 C ATOM 468 CD GLN B 15 20.404 30.545 25.977 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.209 31.758 25.916 1.00 0.00 O ATOM 470 NE2 GLN B 15 20.370 29.879 27.130 1.00 0.00 N ATOM 0 H GLN B 15 22.141 27.647 23.240 1.00 0.00 H new ATOM 0 HA GLN B 15 21.577 30.278 22.048 1.00 0.00 H new ATOM 0 HB2 GLN B 15 22.858 29.618 24.719 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.237 31.168 24.186 1.00 0.00 H new ATOM 0 HG2 GLN B 15 19.926 29.936 23.972 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.662 28.678 24.945 1.00 0.00 H new ATOM 0 HE21 GLN B 15 20.536 28.873 27.143 1.00 0.00 H new ATOM 0 HE22 GLN B 15 20.177 30.375 28.000 1.00 0.00 H new ATOM 479 N LYS B 16 24.339 28.762 21.738 1.00 0.00 N ATOM 480 CA LYS B 16 25.632 28.776 21.062 1.00 0.00 C ATOM 481 C LYS B 16 25.802 27.516 20.208 1.00 0.00 C ATOM 482 O LYS B 16 25.957 27.605 18.993 1.00 0.00 O ATOM 483 CB LYS B 16 26.780 28.883 22.092 1.00 0.00 C ATOM 484 CG LYS B 16 27.423 30.275 22.151 1.00 0.00 C ATOM 485 CD LYS B 16 28.141 30.628 20.840 1.00 0.00 C ATOM 486 CE LYS B 16 28.773 32.012 20.941 1.00 0.00 C ATOM 487 NZ LYS B 16 29.260 32.465 19.627 1.00 0.00 N ATOM 0 H LYS B 16 23.994 27.817 21.904 1.00 0.00 H new ATOM 0 HA LYS B 16 25.669 29.648 20.409 1.00 0.00 H new ATOM 0 HB2 LYS B 16 26.396 28.627 23.080 1.00 0.00 H new ATOM 0 HB3 LYS B 16 27.547 28.148 21.847 1.00 0.00 H new ATOM 0 HG2 LYS B 16 26.656 31.021 22.357 1.00 0.00 H new ATOM 0 HG3 LYS B 16 28.134 30.312 22.976 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.909 29.885 20.626 1.00 0.00 H new ATOM 0 HD3 LYS B 16 27.433 30.603 20.011 1.00 0.00 H new ATOM 0 HE2 LYS B 16 28.042 32.723 21.327 1.00 0.00 H new ATOM 0 HE3 LYS B 16 29.600 31.988 21.651 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 29.686 33.409 19.721 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 29.974 31.797 19.272 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 28.465 32.509 18.958 1.00 0.00 H new HETATM 501 N NH2 B 17 25.773 26.339 20.830 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.779 20.061 21.267 1.00 0.00 ZN