USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 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= 0.107 X(o=0.11,f=-0.11) USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= -0.0131 (180deg=-0.147) USER MOD Single : B 8 SER OG : rot 180:sc= 0 USER MOD Single : B 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0.0306 (180deg=0.0306) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.936 14.471 23.306 1.00 0.00 C HETATM 2 O ACE A 0 32.192 13.302 23.021 1.00 0.00 O HETATM 3 CH3 ACE A 0 33.077 15.469 23.431 1.00 0.00 C HETATM 0 H1 ACE A 0 32.938 16.273 22.709 1.00 0.00 H new HETATM 0 H2 ACE A 0 33.088 15.884 24.439 1.00 0.00 H new HETATM 0 H3 ACE A 0 34.024 14.966 23.235 1.00 0.00 H new ATOM 7 N ASP A 1 30.692 14.942 23.494 1.00 0.00 N ATOM 8 CA ASP A 1 29.475 14.127 23.482 1.00 0.00 C ATOM 9 C ASP A 1 28.200 14.987 23.488 1.00 0.00 C ATOM 10 O ASP A 1 28.230 16.107 23.991 1.00 0.00 O ATOM 11 CB ASP A 1 29.480 13.117 24.652 1.00 0.00 C ATOM 12 CG ASP A 1 29.469 13.674 26.088 1.00 0.00 C ATOM 13 OD1 ASP A 1 29.508 14.909 26.282 1.00 0.00 O ATOM 14 OD2 ASP A 1 29.405 12.825 27.003 1.00 0.00 O ATOM 0 H ASP A 1 30.504 15.930 23.663 1.00 0.00 H new ATOM 0 HA ASP A 1 29.469 13.566 22.548 1.00 0.00 H new ATOM 0 HB2 ASP A 1 28.610 12.470 24.538 1.00 0.00 H new ATOM 0 HB3 ASP A 1 30.363 12.487 24.545 1.00 0.00 H new ATOM 19 N ALA A 2 27.083 14.435 22.975 1.00 0.00 N ATOM 20 CA ALA A 2 25.720 14.996 23.034 1.00 0.00 C ATOM 21 C ALA A 2 24.686 14.198 22.220 1.00 0.00 C ATOM 22 O ALA A 2 23.506 14.238 22.570 1.00 0.00 O ATOM 23 CB ALA A 2 25.679 16.456 22.549 1.00 0.00 C ATOM 0 H ALA A 2 27.109 13.541 22.484 1.00 0.00 H new ATOM 0 HA ALA A 2 25.451 14.937 24.089 1.00 0.00 H new ATOM 0 HB1 ALA A 2 24.657 16.831 22.609 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.327 17.067 23.178 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.024 16.506 21.516 1.00 0.00 H new ATOM 29 N GLU A 3 25.106 13.529 21.133 1.00 0.00 N ATOM 30 CA GLU A 3 24.252 13.136 20.002 1.00 0.00 C ATOM 31 C GLU A 3 23.041 12.262 20.373 1.00 0.00 C ATOM 32 O GLU A 3 22.009 12.349 19.711 1.00 0.00 O ATOM 33 CB GLU A 3 25.083 12.416 18.925 1.00 0.00 C ATOM 34 CG GLU A 3 26.130 13.306 18.233 1.00 0.00 C ATOM 35 CD GLU A 3 27.373 13.538 19.095 1.00 0.00 C ATOM 36 OE1 GLU A 3 28.183 12.594 19.201 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.490 14.652 19.652 1.00 0.00 O ATOM 0 H GLU A 3 26.077 13.239 21.015 1.00 0.00 H new ATOM 0 HA GLU A 3 23.845 14.074 19.623 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.590 11.566 19.382 1.00 0.00 H new ATOM 0 HB3 GLU A 3 24.408 12.015 18.169 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.427 12.844 17.291 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.678 14.267 17.988 1.00 0.00 H new ATOM 44 N PHE A 4 23.164 11.444 21.426 1.00 0.00 N ATOM 45 CA PHE A 4 22.142 10.532 21.943 1.00 0.00 C ATOM 46 C PHE A 4 20.813 11.214 22.290 1.00 0.00 C ATOM 47 O PHE A 4 19.758 10.643 22.019 1.00 0.00 O ATOM 48 CB PHE A 4 22.708 9.805 23.177 1.00 0.00 C ATOM 49 CG PHE A 4 23.671 10.616 24.030 1.00 0.00 C ATOM 50 CD1 PHE A 4 23.206 11.501 25.024 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.051 10.518 23.777 1.00 0.00 C ATOM 52 CE1 PHE A 4 24.119 12.298 25.741 1.00 0.00 C ATOM 53 CE2 PHE A 4 25.959 11.301 24.501 1.00 0.00 C ATOM 54 CZ PHE A 4 25.497 12.202 25.477 1.00 0.00 C ATOM 0 H PHE A 4 24.027 11.400 21.968 1.00 0.00 H new ATOM 0 HA PHE A 4 21.907 9.828 21.145 1.00 0.00 H new ATOM 0 HB2 PHE A 4 21.875 9.487 23.803 1.00 0.00 H new ATOM 0 HB3 PHE A 4 23.218 8.902 22.843 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.149 11.568 25.236 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.412 9.836 23.021 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.761 12.984 26.494 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.018 11.212 24.309 1.00 0.00 H new ATOM 0 HZ PHE A 4 26.198 12.818 26.022 1.00 0.00 H new ATOM 64 N GLY A 5 20.861 12.419 22.876 1.00 0.00 N ATOM 65 CA GLY A 5 19.688 13.190 23.272 1.00 0.00 C ATOM 66 C GLY A 5 19.551 14.503 22.502 1.00 0.00 C ATOM 67 O GLY A 5 18.780 15.360 22.932 1.00 0.00 O ATOM 0 H GLY A 5 21.740 12.890 23.090 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.793 12.587 23.115 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.744 13.405 24.339 1.00 0.00 H new ATOM 71 N HIS A 6 20.317 14.685 21.415 1.00 0.00 N ATOM 72 CA HIS A 6 20.463 15.955 20.717 1.00 0.00 C ATOM 73 C HIS A 6 19.537 16.098 19.510 1.00 0.00 C ATOM 74 O HIS A 6 19.352 15.170 18.722 1.00 0.00 O ATOM 75 CB HIS A 6 21.921 16.135 20.286 1.00 0.00 C ATOM 76 CG HIS A 6 22.172 17.341 19.416 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.260 18.669 19.852 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.315 17.299 18.058 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.483 19.382 18.734 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.502 18.594 17.647 1.00 0.00 N ATOM 0 H HIS A 6 20.861 13.932 20.994 1.00 0.00 H new ATOM 0 HA HIS A 6 20.172 16.737 21.418 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.543 16.210 21.178 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.241 15.242 19.748 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.286 16.420 17.432 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.628 20.452 18.713 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.633 18.904 16.684 1.00 0.00 H new ATOM 88 N ASP A 7 19.082 17.342 19.326 1.00 0.00 N ATOM 89 CA ASP A 7 18.614 17.872 18.053 1.00 0.00 C ATOM 90 C ASP A 7 18.962 19.366 17.969 1.00 0.00 C ATOM 91 O ASP A 7 19.361 19.984 18.957 1.00 0.00 O ATOM 92 CB ASP A 7 17.123 17.572 17.884 1.00 0.00 C ATOM 93 CG ASP A 7 16.702 17.284 16.443 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.927 18.149 15.569 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.132 16.191 16.241 1.00 0.00 O ATOM 0 H ASP A 7 19.030 18.023 20.084 1.00 0.00 H new ATOM 0 HA ASP A 7 19.117 17.386 17.217 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.864 16.715 18.505 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.549 18.420 18.256 1.00 0.00 H new ATOM 100 N SER A 8 18.887 19.915 16.754 1.00 0.00 N ATOM 101 CA SER A 8 19.779 20.971 16.293 1.00 0.00 C ATOM 102 C SER A 8 19.322 22.418 16.543 1.00 0.00 C ATOM 103 O SER A 8 20.156 23.313 16.401 1.00 0.00 O ATOM 104 CB SER A 8 20.059 20.713 14.813 1.00 0.00 C ATOM 105 OG SER A 8 21.003 19.665 14.703 1.00 0.00 O ATOM 0 H SER A 8 18.196 19.633 16.059 1.00 0.00 H new ATOM 0 HA SER A 8 20.681 20.912 16.901 1.00 0.00 H new ATOM 0 HB2 SER A 8 19.137 20.447 14.296 1.00 0.00 H new ATOM 0 HB3 SER A 8 20.441 21.617 14.338 1.00 0.00 H new ATOM 0 HG SER A 8 21.189 19.490 13.757 1.00 0.00 H new ATOM 111 N GLY A 9 18.075 22.664 16.978 1.00 0.00 N ATOM 112 CA GLY A 9 17.701 23.926 17.628 1.00 0.00 C ATOM 113 C GLY A 9 16.773 24.869 16.845 1.00 0.00 C ATOM 114 O GLY A 9 16.293 25.834 17.434 1.00 0.00 O ATOM 0 H GLY A 9 17.306 21.999 16.889 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.219 23.688 18.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 18.616 24.470 17.863 1.00 0.00 H new ATOM 118 N PHE A 10 16.516 24.632 15.551 1.00 0.00 N ATOM 119 CA PHE A 10 15.901 25.630 14.664 1.00 0.00 C ATOM 120 C PHE A 10 14.366 25.740 14.736 1.00 0.00 C ATOM 121 O PHE A 10 13.830 26.763 14.311 1.00 0.00 O ATOM 122 CB PHE A 10 16.372 25.390 13.219 1.00 0.00 C ATOM 123 CG PHE A 10 16.540 23.938 12.796 1.00 0.00 C ATOM 124 CD1 PHE A 10 15.434 23.068 12.758 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.819 23.454 12.456 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.605 21.725 12.385 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.989 22.110 12.085 1.00 0.00 C ATOM 128 CZ PHE A 10 16.881 21.250 12.045 1.00 0.00 C ATOM 0 H PHE A 10 16.728 23.747 15.091 1.00 0.00 H new ATOM 0 HA PHE A 10 16.245 26.597 15.030 1.00 0.00 H new ATOM 0 HB2 PHE A 10 15.658 25.862 12.544 1.00 0.00 H new ATOM 0 HB3 PHE A 10 17.326 25.899 13.081 1.00 0.00 H new ATOM 0 HD1 PHE A 10 14.451 23.434 13.016 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.670 24.118 12.481 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.756 21.059 12.360 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.971 21.739 11.831 1.00 0.00 H new ATOM 0 HZ PHE A 10 17.011 20.219 11.751 1.00 0.00 H new ATOM 138 N GLU A 11 13.663 24.731 15.274 1.00 0.00 N ATOM 139 CA GLU A 11 12.200 24.677 15.396 1.00 0.00 C ATOM 140 C GLU A 11 11.826 23.488 16.282 1.00 0.00 C ATOM 141 O GLU A 11 11.102 23.650 17.264 1.00 0.00 O ATOM 142 CB GLU A 11 11.521 24.583 14.015 1.00 0.00 C ATOM 143 CG GLU A 11 9.995 24.502 14.161 1.00 0.00 C ATOM 144 CD GLU A 11 9.278 24.697 12.825 1.00 0.00 C ATOM 145 OE1 GLU A 11 9.134 25.869 12.421 1.00 0.00 O ATOM 146 OE2 GLU A 11 8.876 23.668 12.236 1.00 0.00 O ATOM 0 H GLU A 11 14.117 23.899 15.650 1.00 0.00 H new ATOM 0 HA GLU A 11 11.843 25.599 15.855 1.00 0.00 H new ATOM 0 HB2 GLU A 11 11.787 25.452 13.414 1.00 0.00 H new ATOM 0 HB3 GLU A 11 11.887 23.704 13.484 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.722 23.533 14.580 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.658 25.261 14.867 1.00 0.00 H new ATOM 153 N VAL A 12 12.404 22.318 15.986 1.00 0.00 N ATOM 154 CA VAL A 12 12.772 21.376 17.031 1.00 0.00 C ATOM 155 C VAL A 12 13.913 22.016 17.826 1.00 0.00 C ATOM 156 O VAL A 12 14.875 22.508 17.237 1.00 0.00 O ATOM 157 CB VAL A 12 13.151 20.006 16.427 1.00 0.00 C ATOM 158 CG1 VAL A 12 14.420 20.043 15.560 1.00 0.00 C ATOM 159 CG2 VAL A 12 13.311 18.964 17.544 1.00 0.00 C ATOM 0 H VAL A 12 12.622 22.009 15.039 1.00 0.00 H new ATOM 0 HA VAL A 12 11.936 21.173 17.700 1.00 0.00 H new ATOM 0 HB VAL A 12 12.332 19.728 15.764 1.00 0.00 H new ATOM 0 HG11 VAL A 12 14.624 19.046 15.170 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.273 20.734 14.730 1.00 0.00 H new ATOM 0 HG13 VAL A 12 15.264 20.376 16.164 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.578 18.001 17.108 1.00 0.00 H new ATOM 0 HG22 VAL A 12 14.097 19.283 18.229 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.372 18.867 18.089 1.00 0.00 H new ATOM 169 N ARG A 13 13.796 22.013 19.157 1.00 0.00 N ATOM 170 CA ARG A 13 14.882 22.400 20.045 1.00 0.00 C ATOM 171 C ARG A 13 15.518 21.103 20.533 1.00 0.00 C ATOM 172 O ARG A 13 16.300 20.513 19.790 1.00 0.00 O ATOM 173 CB ARG A 13 14.407 23.394 21.120 1.00 0.00 C ATOM 174 CG ARG A 13 14.181 24.792 20.512 1.00 0.00 C ATOM 175 CD ARG A 13 12.757 25.050 20.016 1.00 0.00 C ATOM 176 NE ARG A 13 12.682 26.351 19.339 1.00 0.00 N ATOM 177 CZ ARG A 13 11.582 26.886 18.786 1.00 0.00 C ATOM 178 NH1 ARG A 13 10.413 26.240 18.772 1.00 0.00 N ATOM 179 NH2 ARG A 13 11.656 28.100 18.235 1.00 0.00 N ATOM 0 H ARG A 13 12.942 21.741 19.644 1.00 0.00 H new ATOM 0 HA ARG A 13 15.662 22.976 19.546 1.00 0.00 H new ATOM 0 HB2 ARG A 13 13.482 23.035 21.570 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.147 23.455 21.918 1.00 0.00 H new ATOM 0 HG2 ARG A 13 14.433 25.544 21.260 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.871 24.927 19.679 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.454 24.258 19.331 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.062 25.029 20.856 1.00 0.00 H new ATOM 0 HE ARG A 13 13.542 26.897 19.284 1.00 0.00 H new ATOM 0 HH11 ARG A 13 10.338 25.312 19.190 1.00 0.00 H new ATOM 0 HH12 ARG A 13 9.595 26.674 18.344 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.540 28.608 18.238 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.828 28.519 17.811 1.00 0.00 H new ATOM 193 N HIS A 14 15.138 20.629 21.722 1.00 0.00 N ATOM 194 CA HIS A 14 15.332 19.249 22.155 1.00 0.00 C ATOM 195 C HIS A 14 13.950 18.650 22.441 1.00 0.00 C ATOM 196 O HIS A 14 13.081 19.336 22.978 1.00 0.00 O ATOM 197 CB HIS A 14 16.236 19.206 23.397 1.00 0.00 C ATOM 198 CG HIS A 14 17.717 19.136 23.093 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.600 18.267 23.686 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.435 19.858 22.173 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.803 18.449 23.122 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.756 19.393 22.168 1.00 0.00 N ATOM 0 H HIS A 14 14.677 21.209 22.423 1.00 0.00 H new ATOM 0 HA HIS A 14 15.827 18.664 21.380 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.044 20.092 24.002 1.00 0.00 H new ATOM 0 HB3 HIS A 14 15.961 18.342 24.001 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.379 17.600 24.426 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.046 20.653 21.555 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.695 17.906 23.399 1.00 0.00 H new ATOM 210 N GLN A 15 13.752 17.376 22.078 1.00 0.00 N ATOM 211 CA GLN A 15 12.491 16.640 22.189 1.00 0.00 C ATOM 212 C GLN A 15 12.769 15.164 22.478 1.00 0.00 C ATOM 213 O GLN A 15 13.821 14.639 22.113 1.00 0.00 O ATOM 214 CB GLN A 15 11.659 16.747 20.890 1.00 0.00 C ATOM 215 CG GLN A 15 10.975 18.101 20.692 1.00 0.00 C ATOM 216 CD GLN A 15 9.882 18.303 21.735 1.00 0.00 C ATOM 217 OE1 GLN A 15 8.841 17.655 21.677 1.00 0.00 O ATOM 218 NE2 GLN A 15 10.104 19.189 22.702 1.00 0.00 N ATOM 0 H GLN A 15 14.501 16.808 21.682 1.00 0.00 H new ATOM 0 HA GLN A 15 11.923 17.083 23.007 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.311 16.554 20.038 1.00 0.00 H new ATOM 0 HB3 GLN A 15 10.899 15.966 20.894 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.711 18.902 20.768 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.546 18.156 19.691 1.00 0.00 H new ATOM 0 HE21 GLN A 15 10.979 19.712 22.723 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.399 19.345 23.422 1.00 0.00 H new ATOM 227 N LYS A 16 11.787 14.500 23.105 1.00 0.00 N ATOM 228 CA LYS A 16 11.785 13.062 23.350 1.00 0.00 C ATOM 229 C LYS A 16 10.790 12.379 22.396 1.00 0.00 C ATOM 230 O LYS A 16 11.197 11.907 21.338 1.00 0.00 O ATOM 231 CB LYS A 16 11.619 12.773 24.859 1.00 0.00 C ATOM 232 CG LYS A 16 10.358 13.322 25.559 1.00 0.00 C ATOM 233 CD LYS A 16 10.454 13.252 27.092 1.00 0.00 C ATOM 234 CE LYS A 16 11.462 14.231 27.710 1.00 0.00 C ATOM 235 NZ LYS A 16 11.120 15.634 27.422 1.00 0.00 N ATOM 0 H LYS A 16 10.953 14.966 23.463 1.00 0.00 H new ATOM 0 HA LYS A 16 12.747 12.609 23.109 1.00 0.00 H new ATOM 0 HB2 LYS A 16 11.636 11.692 24.997 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.491 13.174 25.375 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.200 14.357 25.256 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.487 12.756 25.227 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.469 13.449 27.515 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.728 12.237 27.381 1.00 0.00 H new ATOM 0 HE2 LYS A 16 11.497 14.081 28.789 1.00 0.00 H new ATOM 0 HE3 LYS A 16 12.459 14.015 27.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 11.710 16.262 28.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.292 15.834 26.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 10.117 15.799 27.641 1.00 0.00 H new HETATM 249 N NH2 A 17 9.495 12.337 22.713 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 29.119 12.914 15.235 1.00 0.00 C HETATM 254 O ACE B 0 29.934 12.447 16.029 1.00 0.00 O HETATM 255 CH3 ACE B 0 28.672 12.079 14.039 1.00 0.00 C HETATM 0 H1 ACE B 0 27.594 11.925 14.085 1.00 0.00 H new HETATM 0 H2 ACE B 0 28.925 12.601 13.116 1.00 0.00 H new HETATM 0 H3 ACE B 0 29.177 11.113 14.060 1.00 0.00 H new ATOM 259 N ASP B 1 28.584 14.138 15.348 1.00 0.00 N ATOM 260 CA ASP B 1 28.945 15.123 16.367 1.00 0.00 C ATOM 261 C ASP B 1 27.844 16.192 16.485 1.00 0.00 C ATOM 262 O ASP B 1 26.969 16.301 15.622 1.00 0.00 O ATOM 263 CB ASP B 1 30.318 15.738 16.021 1.00 0.00 C ATOM 264 CG ASP B 1 31.023 16.510 17.143 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.601 16.421 18.322 1.00 0.00 O ATOM 266 OD2 ASP B 1 32.011 17.183 16.799 1.00 0.00 O ATOM 0 H ASP B 1 27.864 14.477 14.709 1.00 0.00 H new ATOM 0 HA ASP B 1 29.029 14.639 17.340 1.00 0.00 H new ATOM 0 HB2 ASP B 1 30.978 14.936 15.692 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.187 16.411 15.174 1.00 0.00 H new ATOM 271 N ALA B 2 27.905 16.995 17.554 1.00 0.00 N ATOM 272 CA ALA B 2 26.958 18.059 17.855 1.00 0.00 C ATOM 273 C ALA B 2 27.549 19.138 18.769 1.00 0.00 C ATOM 274 O ALA B 2 27.108 20.281 18.669 1.00 0.00 O ATOM 275 CB ALA B 2 25.723 17.444 18.518 1.00 0.00 C ATOM 0 H ALA B 2 28.643 16.914 18.253 1.00 0.00 H new ATOM 0 HA ALA B 2 26.696 18.548 16.917 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.005 18.230 18.749 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.266 16.724 17.839 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.017 16.939 19.438 1.00 0.00 H new ATOM 281 N GLU B 3 28.516 18.799 19.640 1.00 0.00 N ATOM 282 CA GLU B 3 29.016 19.671 20.712 1.00 0.00 C ATOM 283 C GLU B 3 29.870 20.859 20.218 1.00 0.00 C ATOM 284 O GLU B 3 30.192 21.745 21.010 1.00 0.00 O ATOM 285 CB GLU B 3 29.692 18.797 21.788 1.00 0.00 C ATOM 286 CG GLU B 3 30.060 19.574 23.066 1.00 0.00 C ATOM 287 CD GLU B 3 29.947 18.727 24.333 1.00 0.00 C ATOM 288 OE1 GLU B 3 30.923 18.010 24.643 1.00 0.00 O ATOM 289 OE2 GLU B 3 28.884 18.828 24.987 1.00 0.00 O ATOM 0 H GLU B 3 28.980 17.891 19.616 1.00 0.00 H new ATOM 0 HA GLU B 3 28.168 20.180 21.170 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.025 17.976 22.050 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.595 18.352 21.370 1.00 0.00 H new ATOM 0 HG2 GLU B 3 31.080 19.949 22.976 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.408 20.443 23.157 1.00 0.00 H new ATOM 296 N PHE B 4 30.162 20.946 18.910 1.00 0.00 N ATOM 297 CA PHE B 4 30.664 22.168 18.272 1.00 0.00 C ATOM 298 C PHE B 4 29.695 23.355 18.424 1.00 0.00 C ATOM 299 O PHE B 4 30.140 24.502 18.433 1.00 0.00 O ATOM 300 CB PHE B 4 30.925 21.893 16.780 1.00 0.00 C ATOM 301 CG PHE B 4 29.772 21.254 16.016 1.00 0.00 C ATOM 302 CD1 PHE B 4 28.683 22.030 15.568 1.00 0.00 C ATOM 303 CD2 PHE B 4 29.793 19.874 15.743 1.00 0.00 C ATOM 304 CE1 PHE B 4 27.620 21.427 14.872 1.00 0.00 C ATOM 305 CE2 PHE B 4 28.742 19.275 15.030 1.00 0.00 C ATOM 306 CZ PHE B 4 27.652 20.049 14.598 1.00 0.00 C ATOM 0 H PHE B 4 30.055 20.164 18.264 1.00 0.00 H new ATOM 0 HA PHE B 4 31.590 22.446 18.775 1.00 0.00 H new ATOM 0 HB2 PHE B 4 31.181 22.835 16.295 1.00 0.00 H new ATOM 0 HB3 PHE B 4 31.797 21.244 16.696 1.00 0.00 H new ATOM 0 HD1 PHE B 4 28.665 23.093 15.760 1.00 0.00 H new ATOM 0 HD2 PHE B 4 30.622 19.272 16.084 1.00 0.00 H new ATOM 0 HE1 PHE B 4 26.779 22.023 14.548 1.00 0.00 H new ATOM 0 HE2 PHE B 4 28.772 18.217 14.813 1.00 0.00 H new ATOM 0 HZ PHE B 4 26.840 19.586 14.056 1.00 0.00 H new ATOM 316 N GLY B 5 28.388 23.077 18.532 1.00 0.00 N ATOM 317 CA GLY B 5 27.314 24.056 18.631 1.00 0.00 C ATOM 318 C GLY B 5 26.255 23.691 19.673 1.00 0.00 C ATOM 319 O GLY B 5 25.297 24.446 19.821 1.00 0.00 O ATOM 0 H GLY B 5 28.043 22.117 18.553 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.740 25.028 18.881 1.00 0.00 H new ATOM 0 HA3 GLY B 5 26.835 24.159 17.657 1.00 0.00 H new ATOM 323 N HIS B 6 26.417 22.566 20.388 1.00 0.00 N ATOM 324 CA HIS B 6 25.568 22.161 21.499 1.00 0.00 C ATOM 325 C HIS B 6 26.267 22.476 22.823 1.00 0.00 C ATOM 326 O HIS B 6 27.379 22.023 23.084 1.00 0.00 O ATOM 327 CB HIS B 6 25.184 20.673 21.379 1.00 0.00 C ATOM 328 CG HIS B 6 24.565 20.070 22.620 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.207 19.794 22.804 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.259 19.648 23.718 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.129 19.210 24.013 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.338 19.118 24.586 1.00 0.00 N ATOM 0 H HIS B 6 27.166 21.900 20.197 1.00 0.00 H new ATOM 0 HA HIS B 6 24.637 22.727 21.470 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.485 20.560 20.551 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.077 20.103 21.123 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.326 19.718 23.873 1.00 0.00 H new ATOM 0 HE1 HIS B 6 22.212 18.861 24.464 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.538 18.724 25.505 1.00 0.00 H new ATOM 340 N ASP B 7 25.542 23.213 23.667 1.00 0.00 N ATOM 341 CA ASP B 7 25.755 23.347 25.105 1.00 0.00 C ATOM 342 C ASP B 7 24.615 22.639 25.852 1.00 0.00 C ATOM 343 O ASP B 7 24.863 21.958 26.847 1.00 0.00 O ATOM 344 CB ASP B 7 25.837 24.838 25.489 1.00 0.00 C ATOM 345 CG ASP B 7 24.589 25.683 25.186 1.00 0.00 C ATOM 346 OD1 ASP B 7 23.974 25.484 24.117 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.259 26.540 26.032 1.00 0.00 O ATOM 0 H ASP B 7 24.746 23.763 23.344 1.00 0.00 H new ATOM 0 HA ASP B 7 26.698 22.879 25.387 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.047 24.907 26.556 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.686 25.281 24.968 1.00 0.00 H new ATOM 352 N SER B 8 23.385 22.756 25.327 1.00 0.00 N ATOM 353 CA SER B 8 22.187 22.067 25.777 1.00 0.00 C ATOM 354 C SER B 8 21.076 22.263 24.740 1.00 0.00 C ATOM 355 O SER B 8 20.862 21.376 23.920 1.00 0.00 O ATOM 356 CB SER B 8 21.770 22.512 27.182 1.00 0.00 C ATOM 357 OG SER B 8 20.612 21.796 27.550 1.00 0.00 O ATOM 0 H SER B 8 23.200 23.370 24.534 1.00 0.00 H new ATOM 0 HA SER B 8 22.394 21.000 25.860 1.00 0.00 H new ATOM 0 HB2 SER B 8 22.574 22.324 27.894 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.574 23.584 27.198 1.00 0.00 H new ATOM 0 HG SER B 8 20.331 22.068 28.449 1.00 0.00 H new ATOM 363 N GLY B 9 20.380 23.408 24.758 1.00 0.00 N ATOM 364 CA GLY B 9 19.271 23.687 23.852 1.00 0.00 C ATOM 365 C GLY B 9 17.950 23.083 24.341 1.00 0.00 C ATOM 366 O GLY B 9 17.196 22.535 23.540 1.00 0.00 O ATOM 0 H GLY B 9 20.577 24.169 25.409 1.00 0.00 H new ATOM 0 HA2 GLY B 9 19.156 24.766 23.744 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.504 23.291 22.864 1.00 0.00 H new ATOM 370 N PHE B 10 17.695 23.170 25.654 1.00 0.00 N ATOM 371 CA PHE B 10 16.653 22.434 26.368 1.00 0.00 C ATOM 372 C PHE B 10 15.208 22.886 26.096 1.00 0.00 C ATOM 373 O PHE B 10 14.301 22.059 26.172 1.00 0.00 O ATOM 374 CB PHE B 10 16.989 22.503 27.863 1.00 0.00 C ATOM 375 CG PHE B 10 17.167 23.893 28.466 1.00 0.00 C ATOM 376 CD1 PHE B 10 16.044 24.681 28.781 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.456 24.398 28.734 1.00 0.00 C ATOM 378 CE1 PHE B 10 16.207 25.970 29.315 1.00 0.00 C ATOM 379 CE2 PHE B 10 18.619 25.680 29.286 1.00 0.00 C ATOM 380 CZ PHE B 10 17.495 26.472 29.567 1.00 0.00 C ATOM 0 H PHE B 10 18.233 23.781 26.269 1.00 0.00 H new ATOM 0 HA PHE B 10 16.662 21.411 25.992 1.00 0.00 H new ATOM 0 HB2 PHE B 10 16.198 21.993 28.413 1.00 0.00 H new ATOM 0 HB3 PHE B 10 17.907 21.940 28.031 1.00 0.00 H new ATOM 0 HD1 PHE B 10 15.051 24.292 28.611 1.00 0.00 H new ATOM 0 HD2 PHE B 10 19.324 23.795 28.513 1.00 0.00 H new ATOM 0 HE1 PHE B 10 15.340 26.577 29.532 1.00 0.00 H new ATOM 0 HE2 PHE B 10 19.610 26.056 29.494 1.00 0.00 H new ATOM 0 HZ PHE B 10 17.620 27.464 29.976 1.00 0.00 H new ATOM 390 N GLU B 11 14.993 24.167 25.765 1.00 0.00 N ATOM 391 CA GLU B 11 13.687 24.771 25.496 1.00 0.00 C ATOM 392 C GLU B 11 13.929 26.047 24.695 1.00 0.00 C ATOM 393 O GLU B 11 13.518 26.127 23.541 1.00 0.00 O ATOM 394 CB GLU B 11 12.927 25.047 26.805 1.00 0.00 C ATOM 395 CG GLU B 11 11.539 25.657 26.564 1.00 0.00 C ATOM 396 CD GLU B 11 10.858 26.023 27.883 1.00 0.00 C ATOM 397 OE1 GLU B 11 11.305 27.019 28.496 1.00 0.00 O ATOM 398 OE2 GLU B 11 9.903 25.308 28.257 1.00 0.00 O ATOM 0 H GLU B 11 15.758 24.835 25.675 1.00 0.00 H new ATOM 0 HA GLU B 11 13.059 24.091 24.921 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.819 24.116 27.361 1.00 0.00 H new ATOM 0 HB3 GLU B 11 13.514 25.723 27.426 1.00 0.00 H new ATOM 0 HG2 GLU B 11 11.633 26.547 25.941 1.00 0.00 H new ATOM 0 HG3 GLU B 11 10.918 24.949 26.016 1.00 0.00 H new ATOM 405 N VAL B 12 14.695 26.980 25.277 1.00 0.00 N ATOM 406 CA VAL B 12 15.578 27.852 24.512 1.00 0.00 C ATOM 407 C VAL B 12 16.591 26.939 23.809 1.00 0.00 C ATOM 408 O VAL B 12 17.127 26.029 24.442 1.00 0.00 O ATOM 409 CB VAL B 12 16.243 28.886 25.455 1.00 0.00 C ATOM 410 CG1 VAL B 12 17.139 28.257 26.535 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.062 29.925 24.676 1.00 0.00 C ATOM 0 H VAL B 12 14.716 27.146 26.283 1.00 0.00 H new ATOM 0 HA VAL B 12 15.042 28.435 23.763 1.00 0.00 H new ATOM 0 HB VAL B 12 15.407 29.372 25.958 1.00 0.00 H new ATOM 0 HG11 VAL B 12 17.568 29.044 27.155 1.00 0.00 H new ATOM 0 HG12 VAL B 12 16.544 27.589 27.157 1.00 0.00 H new ATOM 0 HG13 VAL B 12 17.941 27.692 26.059 1.00 0.00 H new ATOM 0 HG21 VAL B 12 17.512 30.631 25.374 1.00 0.00 H new ATOM 0 HG22 VAL B 12 17.848 29.421 24.113 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.409 30.461 23.987 1.00 0.00 H new ATOM 421 N ARG B 13 16.853 27.165 22.514 1.00 0.00 N ATOM 422 CA ARG B 13 17.863 26.405 21.775 1.00 0.00 C ATOM 423 C ARG B 13 19.283 26.759 22.245 1.00 0.00 C ATOM 424 O ARG B 13 19.451 27.550 23.172 1.00 0.00 O ATOM 425 CB ARG B 13 17.656 26.542 20.258 1.00 0.00 C ATOM 426 CG ARG B 13 17.632 27.964 19.681 1.00 0.00 C ATOM 427 CD ARG B 13 18.941 28.733 19.860 1.00 0.00 C ATOM 428 NE ARG B 13 18.909 29.961 19.068 1.00 0.00 N ATOM 429 CZ ARG B 13 19.913 30.835 18.935 1.00 0.00 C ATOM 430 NH1 ARG B 13 21.082 30.695 19.564 1.00 0.00 N ATOM 431 NH2 ARG B 13 19.738 31.881 18.137 1.00 0.00 N ATOM 0 H ARG B 13 16.375 27.873 21.957 1.00 0.00 H new ATOM 0 HA ARG B 13 17.737 25.345 21.998 1.00 0.00 H new ATOM 0 HB2 ARG B 13 18.449 25.987 19.757 1.00 0.00 H new ATOM 0 HB3 ARG B 13 16.715 26.056 20.000 1.00 0.00 H new ATOM 0 HG2 ARG B 13 17.398 27.909 18.618 1.00 0.00 H new ATOM 0 HG3 ARG B 13 16.826 28.524 20.156 1.00 0.00 H new ATOM 0 HD2 ARG B 13 19.091 28.973 20.913 1.00 0.00 H new ATOM 0 HD3 ARG B 13 19.782 28.113 19.551 1.00 0.00 H new ATOM 0 HE ARG B 13 18.043 30.171 18.572 1.00 0.00 H new ATOM 0 HH11 ARG B 13 21.239 29.895 20.177 1.00 0.00 H new ATOM 0 HH12 ARG B 13 21.819 31.388 19.431 1.00 0.00 H new ATOM 0 HH21 ARG B 13 18.854 32.003 17.643 1.00 0.00 H new ATOM 0 HH22 ARG B 13 20.487 32.563 18.018 1.00 0.00 H new ATOM 445 N HIS B 14 20.300 26.152 21.618 1.00 0.00 N ATOM 446 CA HIS B 14 21.694 26.243 22.042 1.00 0.00 C ATOM 447 C HIS B 14 22.133 27.700 22.208 1.00 0.00 C ATOM 448 O HIS B 14 21.913 28.517 21.318 1.00 0.00 O ATOM 449 CB HIS B 14 22.596 25.528 21.034 1.00 0.00 C ATOM 450 CG HIS B 14 22.119 24.148 20.670 1.00 0.00 C ATOM 451 ND1 HIS B 14 21.556 23.783 19.472 1.00 0.00 N ATOM 452 CD2 HIS B 14 22.119 23.042 21.474 1.00 0.00 C ATOM 453 CE1 HIS B 14 21.231 22.486 19.562 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.560 21.976 20.762 1.00 0.00 N ATOM 0 H HIS B 14 20.169 25.575 20.787 1.00 0.00 H new ATOM 0 HA HIS B 14 21.785 25.756 23.013 1.00 0.00 H new ATOM 0 HB2 HIS B 14 22.663 26.131 20.128 1.00 0.00 H new ATOM 0 HB3 HIS B 14 23.603 25.458 21.446 1.00 0.00 H new ATOM 0 HD1 HIS B 14 21.412 24.387 18.663 1.00 0.00 H new ATOM 0 HD2 HIS B 14 22.488 22.999 22.488 1.00 0.00 H new ATOM 0 HE1 HIS B 14 20.763 21.921 18.770 1.00 0.00 H new ATOM 462 N GLN B 15 22.715 28.026 23.365 1.00 0.00 N ATOM 463 CA GLN B 15 22.952 29.402 23.783 1.00 0.00 C ATOM 464 C GLN B 15 24.416 29.823 23.592 1.00 0.00 C ATOM 465 O GLN B 15 24.682 31.024 23.539 1.00 0.00 O ATOM 466 CB GLN B 15 22.498 29.573 25.243 1.00 0.00 C ATOM 467 CG GLN B 15 21.024 29.177 25.445 1.00 0.00 C ATOM 468 CD GLN B 15 20.518 29.450 26.858 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.281 28.524 27.627 1.00 0.00 O ATOM 470 NE2 GLN B 15 20.335 30.721 27.207 1.00 0.00 N ATOM 0 H GLN B 15 23.036 27.333 24.041 1.00 0.00 H new ATOM 0 HA GLN B 15 22.365 30.064 23.146 1.00 0.00 H new ATOM 0 HB2 GLN B 15 23.128 28.964 25.891 1.00 0.00 H new ATOM 0 HB3 GLN B 15 22.638 30.611 25.546 1.00 0.00 H new ATOM 0 HG2 GLN B 15 20.406 29.724 24.733 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.905 28.117 25.222 1.00 0.00 H new ATOM 0 HE21 GLN B 15 20.542 31.467 26.543 1.00 0.00 H new ATOM 0 HE22 GLN B 15 19.988 30.949 28.139 1.00 0.00 H new ATOM 479 N LYS B 16 25.344 28.860 23.440 1.00 0.00 N ATOM 480 CA LYS B 16 26.771 29.107 23.219 1.00 0.00 C ATOM 481 C LYS B 16 27.091 29.772 21.864 1.00 0.00 C ATOM 482 O LYS B 16 28.237 30.137 21.615 1.00 0.00 O ATOM 483 CB LYS B 16 27.570 27.799 23.399 1.00 0.00 C ATOM 484 CG LYS B 16 27.266 26.714 22.342 1.00 0.00 C ATOM 485 CD LYS B 16 28.242 25.521 22.367 1.00 0.00 C ATOM 486 CE LYS B 16 29.713 25.891 22.142 1.00 0.00 C ATOM 487 NZ LYS B 16 29.919 26.609 20.873 1.00 0.00 N ATOM 0 H LYS B 16 25.111 27.867 23.469 1.00 0.00 H new ATOM 0 HA LYS B 16 27.079 29.830 23.974 1.00 0.00 H new ATOM 0 HB2 LYS B 16 28.635 28.031 23.368 1.00 0.00 H new ATOM 0 HB3 LYS B 16 27.361 27.393 24.389 1.00 0.00 H new ATOM 0 HG2 LYS B 16 26.253 26.344 22.498 1.00 0.00 H new ATOM 0 HG3 LYS B 16 27.291 27.169 21.352 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.152 25.015 23.328 1.00 0.00 H new ATOM 0 HD3 LYS B 16 27.940 24.806 21.601 1.00 0.00 H new ATOM 0 HE2 LYS B 16 30.060 26.511 22.969 1.00 0.00 H new ATOM 0 HE3 LYS B 16 30.319 24.985 22.147 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 30.927 26.838 20.764 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 29.613 26.009 20.081 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 29.363 27.488 20.877 1.00 0.00 H new HETATM 501 N NH2 B 17 26.108 29.938 20.973 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.620 19.979 21.415 1.00 0.00 ZN