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= 0.162 X(o=0.16,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.173) USER MOD Single : B 8 SER OG : rot -81:sc= 0.327 USER MOD Single : B 15 GLN : amide:sc=-0.00124 K(o=-0.0012,f=-0.84) USER MOD Single : B 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 29.849 9.665 20.877 1.00 0.00 C HETATM 2 O ACE A 0 29.231 9.648 19.815 1.00 0.00 O HETATM 3 CH3 ACE A 0 31.354 9.453 20.870 1.00 0.00 C HETATM 0 H1 ACE A 0 31.847 10.328 21.294 1.00 0.00 H new HETATM 0 H2 ACE A 0 31.600 8.574 21.465 1.00 0.00 H new HETATM 0 H3 ACE A 0 31.696 9.305 19.846 1.00 0.00 H new ATOM 7 N ASP A 1 29.273 9.834 22.074 1.00 0.00 N ATOM 8 CA ASP A 1 27.831 9.887 22.275 1.00 0.00 C ATOM 9 C ASP A 1 27.403 11.299 22.686 1.00 0.00 C ATOM 10 O ASP A 1 27.756 11.780 23.764 1.00 0.00 O ATOM 11 CB ASP A 1 27.404 8.856 23.339 1.00 0.00 C ATOM 12 CG ASP A 1 27.661 7.390 22.965 1.00 0.00 C ATOM 13 OD1 ASP A 1 27.987 7.103 21.796 1.00 0.00 O ATOM 14 OD2 ASP A 1 27.499 6.551 23.883 1.00 0.00 O ATOM 0 H ASP A 1 29.807 9.938 22.937 1.00 0.00 H new ATOM 0 HA ASP A 1 27.335 9.639 21.336 1.00 0.00 H new ATOM 0 HB2 ASP A 1 27.931 9.076 24.267 1.00 0.00 H new ATOM 0 HB3 ASP A 1 26.340 8.983 23.539 1.00 0.00 H new ATOM 19 N ALA A 2 26.575 11.923 21.838 1.00 0.00 N ATOM 20 CA ALA A 2 25.903 13.188 22.115 1.00 0.00 C ATOM 21 C ALA A 2 24.574 13.285 21.362 1.00 0.00 C ATOM 22 O ALA A 2 23.569 13.655 21.966 1.00 0.00 O ATOM 23 CB ALA A 2 26.820 14.346 21.717 1.00 0.00 C ATOM 0 H ALA A 2 26.352 11.547 20.917 1.00 0.00 H new ATOM 0 HA ALA A 2 25.686 13.241 23.182 1.00 0.00 H new ATOM 0 HB1 ALA A 2 26.321 15.293 21.923 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.745 14.291 22.291 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.049 14.280 20.653 1.00 0.00 H new ATOM 29 N GLU A 3 24.583 12.934 20.065 1.00 0.00 N ATOM 30 CA GLU A 3 23.475 13.068 19.119 1.00 0.00 C ATOM 31 C GLU A 3 22.224 12.258 19.490 1.00 0.00 C ATOM 32 O GLU A 3 21.141 12.575 18.998 1.00 0.00 O ATOM 33 CB GLU A 3 23.939 12.669 17.709 1.00 0.00 C ATOM 34 CG GLU A 3 25.138 13.485 17.184 1.00 0.00 C ATOM 35 CD GLU A 3 26.450 12.697 17.221 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.762 12.141 18.295 1.00 0.00 O ATOM 37 OE2 GLU A 3 27.122 12.661 16.166 1.00 0.00 O ATOM 0 H GLU A 3 25.411 12.528 19.630 1.00 0.00 H new ATOM 0 HA GLU A 3 23.183 14.118 19.154 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.206 11.612 17.712 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.104 12.785 17.018 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.937 13.801 16.160 1.00 0.00 H new ATOM 0 HG3 GLU A 3 25.246 14.390 17.781 1.00 0.00 H new ATOM 44 N PHE A 4 22.365 11.241 20.356 1.00 0.00 N ATOM 45 CA PHE A 4 21.298 10.353 20.819 1.00 0.00 C ATOM 46 C PHE A 4 20.124 11.097 21.478 1.00 0.00 C ATOM 47 O PHE A 4 19.000 10.596 21.466 1.00 0.00 O ATOM 48 CB PHE A 4 21.913 9.324 21.780 1.00 0.00 C ATOM 49 CG PHE A 4 22.405 9.897 23.096 1.00 0.00 C ATOM 50 CD1 PHE A 4 21.513 10.034 24.175 1.00 0.00 C ATOM 51 CD2 PHE A 4 23.742 10.311 23.242 1.00 0.00 C ATOM 52 CE1 PHE A 4 21.952 10.588 25.388 1.00 0.00 C ATOM 53 CE2 PHE A 4 24.181 10.868 24.456 1.00 0.00 C ATOM 54 CZ PHE A 4 23.284 11.011 25.528 1.00 0.00 C ATOM 0 H PHE A 4 23.269 11.009 20.768 1.00 0.00 H new ATOM 0 HA PHE A 4 20.866 9.857 19.950 1.00 0.00 H new ATOM 0 HB2 PHE A 4 21.170 8.555 21.990 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.747 8.833 21.279 1.00 0.00 H new ATOM 0 HD1 PHE A 4 20.487 9.712 24.070 1.00 0.00 H new ATOM 0 HD2 PHE A 4 24.433 10.201 22.419 1.00 0.00 H new ATOM 0 HE1 PHE A 4 21.264 10.689 26.215 1.00 0.00 H new ATOM 0 HE2 PHE A 4 25.207 11.186 24.565 1.00 0.00 H new ATOM 0 HZ PHE A 4 23.618 11.446 26.458 1.00 0.00 H new ATOM 64 N GLY A 5 20.386 12.290 22.030 1.00 0.00 N ATOM 65 CA GLY A 5 19.388 13.183 22.595 1.00 0.00 C ATOM 66 C GLY A 5 19.646 14.634 22.198 1.00 0.00 C ATOM 67 O GLY A 5 19.435 15.518 23.027 1.00 0.00 O ATOM 0 H GLY A 5 21.333 12.664 22.093 1.00 0.00 H new ATOM 0 HA2 GLY A 5 18.396 12.883 22.256 1.00 0.00 H new ATOM 0 HA3 GLY A 5 19.394 13.096 23.681 1.00 0.00 H new ATOM 71 N HIS A 6 20.130 14.878 20.969 1.00 0.00 N ATOM 72 CA HIS A 6 20.553 16.197 20.513 1.00 0.00 C ATOM 73 C HIS A 6 20.119 16.529 19.081 1.00 0.00 C ATOM 74 O HIS A 6 20.054 15.684 18.189 1.00 0.00 O ATOM 75 CB HIS A 6 22.076 16.361 20.716 1.00 0.00 C ATOM 76 CG HIS A 6 22.737 17.348 19.784 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.851 18.732 19.986 1.00 0.00 N ATOM 78 CD2 HIS A 6 23.148 17.039 18.518 1.00 0.00 C ATOM 79 CE1 HIS A 6 23.323 19.203 18.816 1.00 0.00 C ATOM 80 NE2 HIS A 6 23.509 18.217 17.925 1.00 0.00 N ATOM 0 H HIS A 6 20.237 14.151 20.262 1.00 0.00 H new ATOM 0 HA HIS A 6 20.034 16.930 21.130 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.260 16.674 21.744 1.00 0.00 H new ATOM 0 HB3 HIS A 6 22.552 15.389 20.589 1.00 0.00 H new ATOM 0 HD2 HIS A 6 23.181 16.056 18.072 1.00 0.00 H new ATOM 0 HE1 HIS A 6 23.527 20.245 18.619 1.00 0.00 H new ATOM 0 HE2 HIS A 6 23.858 18.327 16.973 1.00 0.00 H new ATOM 88 N ASP A 7 19.911 17.840 18.912 1.00 0.00 N ATOM 89 CA ASP A 7 19.583 18.582 17.704 1.00 0.00 C ATOM 90 C ASP A 7 19.845 20.080 17.982 1.00 0.00 C ATOM 91 O ASP A 7 20.530 20.412 18.950 1.00 0.00 O ATOM 92 CB ASP A 7 18.128 18.272 17.324 1.00 0.00 C ATOM 93 CG ASP A 7 17.181 18.447 18.509 1.00 0.00 C ATOM 94 OD1 ASP A 7 17.052 19.592 18.985 1.00 0.00 O ATOM 95 OD2 ASP A 7 16.604 17.416 18.928 1.00 0.00 O ATOM 0 H ASP A 7 19.978 18.470 19.711 1.00 0.00 H new ATOM 0 HA ASP A 7 20.200 18.295 16.853 1.00 0.00 H new ATOM 0 HB2 ASP A 7 17.817 18.928 16.511 1.00 0.00 H new ATOM 0 HB3 ASP A 7 18.060 17.250 16.952 1.00 0.00 H new ATOM 100 N SER A 8 19.315 20.999 17.161 1.00 0.00 N ATOM 101 CA SER A 8 19.507 22.442 17.350 1.00 0.00 C ATOM 102 C SER A 8 18.368 23.112 18.126 1.00 0.00 C ATOM 103 O SER A 8 18.610 24.109 18.805 1.00 0.00 O ATOM 104 CB SER A 8 19.672 23.114 15.995 1.00 0.00 C ATOM 105 OG SER A 8 20.884 22.705 15.413 1.00 0.00 O ATOM 0 H SER A 8 18.743 20.762 16.350 1.00 0.00 H new ATOM 0 HA SER A 8 20.407 22.564 17.953 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.838 22.853 15.344 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.659 24.198 16.111 1.00 0.00 H new ATOM 0 HG SER A 8 20.989 23.137 14.539 1.00 0.00 H new ATOM 111 N GLY A 9 17.148 22.566 18.078 1.00 0.00 N ATOM 112 CA GLY A 9 16.117 22.896 19.049 1.00 0.00 C ATOM 113 C GLY A 9 15.324 24.185 18.775 1.00 0.00 C ATOM 114 O GLY A 9 14.763 24.735 19.719 1.00 0.00 O ATOM 0 H GLY A 9 16.856 21.891 17.371 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.414 22.064 19.101 1.00 0.00 H new ATOM 0 HA3 GLY A 9 16.583 22.981 20.031 1.00 0.00 H new ATOM 118 N PHE A 10 15.295 24.681 17.529 1.00 0.00 N ATOM 119 CA PHE A 10 14.818 26.022 17.159 1.00 0.00 C ATOM 120 C PHE A 10 13.286 26.220 17.087 1.00 0.00 C ATOM 121 O PHE A 10 12.860 27.374 17.152 1.00 0.00 O ATOM 122 CB PHE A 10 15.523 26.478 15.863 1.00 0.00 C ATOM 123 CG PHE A 10 15.829 25.378 14.859 1.00 0.00 C ATOM 124 CD1 PHE A 10 14.803 24.529 14.414 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.150 25.153 14.427 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.091 23.440 13.580 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.436 24.077 13.570 1.00 0.00 C ATOM 128 CZ PHE A 10 16.411 23.213 13.155 1.00 0.00 C ATOM 0 H PHE A 10 15.614 24.141 16.724 1.00 0.00 H new ATOM 0 HA PHE A 10 15.094 26.665 17.994 1.00 0.00 H new ATOM 0 HB2 PHE A 10 14.899 27.227 15.375 1.00 0.00 H new ATOM 0 HB3 PHE A 10 16.458 26.969 16.133 1.00 0.00 H new ATOM 0 HD1 PHE A 10 13.783 24.717 14.717 1.00 0.00 H new ATOM 0 HD2 PHE A 10 17.944 25.808 14.755 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.300 22.776 13.264 1.00 0.00 H new ATOM 0 HE2 PHE A 10 18.448 23.914 13.230 1.00 0.00 H new ATOM 0 HZ PHE A 10 16.636 22.376 12.511 1.00 0.00 H new ATOM 138 N GLU A 11 12.452 25.167 17.025 1.00 0.00 N ATOM 139 CA GLU A 11 10.995 25.291 17.218 1.00 0.00 C ATOM 140 C GLU A 11 10.409 24.014 17.823 1.00 0.00 C ATOM 141 O GLU A 11 9.753 24.086 18.861 1.00 0.00 O ATOM 142 CB GLU A 11 10.247 25.772 15.952 1.00 0.00 C ATOM 143 CG GLU A 11 9.895 24.752 14.852 1.00 0.00 C ATOM 144 CD GLU A 11 11.110 24.278 14.059 1.00 0.00 C ATOM 145 OE1 GLU A 11 11.746 23.305 14.513 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.390 24.896 13.009 1.00 0.00 O ATOM 0 H GLU A 11 12.765 24.214 16.841 1.00 0.00 H new ATOM 0 HA GLU A 11 10.836 26.088 17.944 1.00 0.00 H new ATOM 0 HB2 GLU A 11 9.316 26.237 16.278 1.00 0.00 H new ATOM 0 HB3 GLU A 11 10.850 26.555 15.492 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.408 23.890 15.308 1.00 0.00 H new ATOM 0 HG3 GLU A 11 9.175 25.200 14.167 1.00 0.00 H new ATOM 153 N VAL A 12 10.740 22.850 17.246 1.00 0.00 N ATOM 154 CA VAL A 12 10.886 21.626 18.016 1.00 0.00 C ATOM 155 C VAL A 12 12.196 21.785 18.788 1.00 0.00 C ATOM 156 O VAL A 12 13.214 22.144 18.202 1.00 0.00 O ATOM 157 CB VAL A 12 10.823 20.370 17.111 1.00 0.00 C ATOM 158 CG1 VAL A 12 11.850 20.310 15.962 1.00 0.00 C ATOM 159 CG2 VAL A 12 10.888 19.090 17.953 1.00 0.00 C ATOM 0 H VAL A 12 10.910 22.740 16.246 1.00 0.00 H new ATOM 0 HA VAL A 12 10.064 21.470 18.715 1.00 0.00 H new ATOM 0 HB VAL A 12 9.858 20.451 16.611 1.00 0.00 H new ATOM 0 HG11 VAL A 12 11.711 19.388 15.397 1.00 0.00 H new ATOM 0 HG12 VAL A 12 11.707 21.165 15.301 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.859 20.334 16.374 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.842 18.220 17.297 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.821 19.072 18.516 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.047 19.067 18.645 1.00 0.00 H new ATOM 169 N ARG A 13 12.147 21.569 20.105 1.00 0.00 N ATOM 170 CA ARG A 13 13.303 21.649 20.997 1.00 0.00 C ATOM 171 C ARG A 13 13.986 20.275 21.074 1.00 0.00 C ATOM 172 O ARG A 13 13.526 19.326 20.441 1.00 0.00 O ATOM 173 CB ARG A 13 12.850 22.169 22.369 1.00 0.00 C ATOM 174 CG ARG A 13 12.705 23.699 22.454 1.00 0.00 C ATOM 175 CD ARG A 13 11.761 24.323 21.420 1.00 0.00 C ATOM 176 NE ARG A 13 11.371 25.686 21.815 1.00 0.00 N ATOM 177 CZ ARG A 13 11.886 26.839 21.361 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.837 26.883 20.424 1.00 0.00 N ATOM 179 NH2 ARG A 13 11.431 27.985 21.870 1.00 0.00 N ATOM 0 H ARG A 13 11.283 21.328 20.590 1.00 0.00 H new ATOM 0 HA ARG A 13 14.042 22.352 20.613 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.893 21.711 22.619 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.567 21.842 23.122 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.349 23.960 23.451 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.691 24.148 22.340 1.00 0.00 H new ATOM 0 HD2 ARG A 13 12.249 24.349 20.446 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.871 23.703 21.314 1.00 0.00 H new ATOM 0 HE ARG A 13 10.628 25.763 22.510 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.200 26.017 20.025 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.200 27.782 20.108 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.707 27.972 22.588 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.807 28.874 21.541 1.00 0.00 H new ATOM 193 N HIS A 14 15.071 20.168 21.852 1.00 0.00 N ATOM 194 CA HIS A 14 15.831 18.939 22.068 1.00 0.00 C ATOM 195 C HIS A 14 14.919 17.727 22.289 1.00 0.00 C ATOM 196 O HIS A 14 14.089 17.710 23.197 1.00 0.00 O ATOM 197 CB HIS A 14 16.802 19.118 23.244 1.00 0.00 C ATOM 198 CG HIS A 14 18.248 19.204 22.841 1.00 0.00 C ATOM 199 ND1 HIS A 14 19.258 18.448 23.377 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.806 20.007 21.881 1.00 0.00 C ATOM 201 CE1 HIS A 14 20.391 18.775 22.743 1.00 0.00 C ATOM 202 NE2 HIS A 14 20.175 19.723 21.817 1.00 0.00 N ATOM 0 H HIS A 14 15.453 20.963 22.363 1.00 0.00 H new ATOM 0 HA HIS A 14 16.405 18.741 21.163 1.00 0.00 H new ATOM 0 HB2 HIS A 14 16.533 20.024 23.788 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.678 18.283 23.934 1.00 0.00 H new ATOM 0 HD1 HIS A 14 19.163 17.760 24.124 1.00 0.00 H new ATOM 0 HD2 HIS A 14 18.281 20.733 21.278 1.00 0.00 H new ATOM 0 HE1 HIS A 14 21.355 18.333 22.950 1.00 0.00 H new ATOM 210 N GLN A 15 15.093 16.725 21.425 1.00 0.00 N ATOM 211 CA GLN A 15 14.376 15.459 21.449 1.00 0.00 C ATOM 212 C GLN A 15 15.258 14.424 22.158 1.00 0.00 C ATOM 213 O GLN A 15 16.464 14.624 22.303 1.00 0.00 O ATOM 214 CB GLN A 15 14.058 15.022 20.007 1.00 0.00 C ATOM 215 CG GLN A 15 13.222 16.027 19.199 1.00 0.00 C ATOM 216 CD GLN A 15 13.313 15.740 17.702 1.00 0.00 C ATOM 217 OE1 GLN A 15 12.489 15.029 17.139 1.00 0.00 O ATOM 218 NE2 GLN A 15 14.339 16.285 17.049 1.00 0.00 N ATOM 0 H GLN A 15 15.766 16.781 20.660 1.00 0.00 H new ATOM 0 HA GLN A 15 13.433 15.556 21.986 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.996 14.845 19.481 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.526 14.071 20.039 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.181 15.979 19.519 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.571 17.040 19.400 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.007 16.872 17.548 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.456 16.115 16.050 1.00 0.00 H new ATOM 227 N LYS A 16 14.660 13.301 22.574 1.00 0.00 N ATOM 228 CA LYS A 16 15.365 12.210 23.237 1.00 0.00 C ATOM 229 C LYS A 16 14.516 10.939 23.163 1.00 0.00 C ATOM 230 O LYS A 16 13.359 10.920 23.575 1.00 0.00 O ATOM 231 CB LYS A 16 15.710 12.614 24.687 1.00 0.00 C ATOM 232 CG LYS A 16 16.298 11.492 25.555 1.00 0.00 C ATOM 233 CD LYS A 16 17.591 10.880 24.999 1.00 0.00 C ATOM 234 CE LYS A 16 18.065 9.715 25.869 1.00 0.00 C ATOM 235 NZ LYS A 16 17.162 8.559 25.769 1.00 0.00 N ATOM 0 H LYS A 16 13.662 13.128 22.456 1.00 0.00 H new ATOM 0 HA LYS A 16 16.309 12.003 22.732 1.00 0.00 H new ATOM 0 HB2 LYS A 16 16.421 13.440 24.658 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.806 12.988 25.168 1.00 0.00 H new ATOM 0 HG2 LYS A 16 16.495 11.885 26.553 1.00 0.00 H new ATOM 0 HG3 LYS A 16 15.553 10.704 25.664 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.424 10.533 23.979 1.00 0.00 H new ATOM 0 HD3 LYS A 16 18.368 11.643 24.952 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.069 9.419 25.566 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.128 10.039 26.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.619 7.724 26.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.279 8.763 26.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.947 8.372 24.769 1.00 0.00 H new HETATM 249 N NH2 A 17 15.110 9.861 22.651 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 31.095 13.387 16.794 1.00 0.00 C HETATM 254 O ACE B 0 31.941 14.259 16.988 1.00 0.00 O HETATM 255 CH3 ACE B 0 31.392 12.273 15.795 1.00 0.00 C HETATM 0 H1 ACE B 0 31.358 11.310 16.304 1.00 0.00 H new HETATM 0 H2 ACE B 0 30.647 12.290 14.999 1.00 0.00 H new HETATM 0 H3 ACE B 0 32.383 12.423 15.367 1.00 0.00 H new ATOM 259 N ASP B 1 29.901 13.339 17.407 1.00 0.00 N ATOM 260 CA ASP B 1 29.463 14.090 18.592 1.00 0.00 C ATOM 261 C ASP B 1 28.672 15.364 18.208 1.00 0.00 C ATOM 262 O ASP B 1 28.144 15.461 17.099 1.00 0.00 O ATOM 263 CB ASP B 1 30.640 14.331 19.562 1.00 0.00 C ATOM 264 CG ASP B 1 30.209 14.447 21.020 1.00 0.00 C ATOM 265 OD1 ASP B 1 29.989 13.386 21.634 1.00 0.00 O ATOM 266 OD2 ASP B 1 30.133 15.599 21.509 1.00 0.00 O ATOM 0 H ASP B 1 29.162 12.728 17.060 1.00 0.00 H new ATOM 0 HA ASP B 1 28.749 13.481 19.146 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.354 13.513 19.466 1.00 0.00 H new ATOM 0 HB3 ASP B 1 31.160 15.244 19.271 1.00 0.00 H new ATOM 271 N ALA B 2 28.578 16.339 19.126 1.00 0.00 N ATOM 272 CA ALA B 2 27.791 17.564 18.988 1.00 0.00 C ATOM 273 C ALA B 2 28.357 18.746 19.787 1.00 0.00 C ATOM 274 O ALA B 2 27.978 19.884 19.515 1.00 0.00 O ATOM 275 CB ALA B 2 26.380 17.291 19.507 1.00 0.00 C ATOM 0 H ALA B 2 29.070 16.289 20.018 1.00 0.00 H new ATOM 0 HA ALA B 2 27.809 17.836 17.933 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.777 18.194 19.413 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.927 16.489 18.924 1.00 0.00 H new ATOM 0 HB3 ALA B 2 26.429 16.995 20.555 1.00 0.00 H new ATOM 281 N GLU B 3 29.206 18.475 20.789 1.00 0.00 N ATOM 282 CA GLU B 3 29.524 19.390 21.887 1.00 0.00 C ATOM 283 C GLU B 3 30.464 20.540 21.498 1.00 0.00 C ATOM 284 O GLU B 3 30.581 21.496 22.257 1.00 0.00 O ATOM 285 CB GLU B 3 29.987 18.560 23.096 1.00 0.00 C ATOM 286 CG GLU B 3 28.792 17.760 23.665 1.00 0.00 C ATOM 287 CD GLU B 3 29.174 16.678 24.675 1.00 0.00 C ATOM 288 OE1 GLU B 3 30.087 16.939 25.487 1.00 0.00 O ATOM 289 OE2 GLU B 3 28.504 15.622 24.659 1.00 0.00 O ATOM 0 H GLU B 3 29.703 17.587 20.857 1.00 0.00 H new ATOM 0 HA GLU B 3 28.620 19.930 22.169 1.00 0.00 H new ATOM 0 HB2 GLU B 3 30.785 17.879 22.798 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.397 19.216 23.864 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.100 18.455 24.141 1.00 0.00 H new ATOM 0 HG3 GLU B 3 28.257 17.294 22.838 1.00 0.00 H new ATOM 296 N PHE B 4 31.025 20.510 20.280 1.00 0.00 N ATOM 297 CA PHE B 4 31.650 21.647 19.596 1.00 0.00 C ATOM 298 C PHE B 4 30.705 22.838 19.386 1.00 0.00 C ATOM 299 O PHE B 4 31.175 23.953 19.161 1.00 0.00 O ATOM 300 CB PHE B 4 32.154 21.171 18.226 1.00 0.00 C ATOM 301 CG PHE B 4 31.206 20.259 17.460 1.00 0.00 C ATOM 302 CD1 PHE B 4 30.164 20.785 16.672 1.00 0.00 C ATOM 303 CD2 PHE B 4 31.361 18.863 17.558 1.00 0.00 C ATOM 304 CE1 PHE B 4 29.296 19.919 15.982 1.00 0.00 C ATOM 305 CE2 PHE B 4 30.487 18.001 16.879 1.00 0.00 C ATOM 306 CZ PHE B 4 29.461 18.527 16.080 1.00 0.00 C ATOM 0 H PHE B 4 31.056 19.656 19.723 1.00 0.00 H new ATOM 0 HA PHE B 4 32.460 21.998 20.235 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.364 22.046 17.611 1.00 0.00 H new ATOM 0 HB3 PHE B 4 33.099 20.647 18.368 1.00 0.00 H new ATOM 0 HD1 PHE B 4 30.031 21.854 16.597 1.00 0.00 H new ATOM 0 HD2 PHE B 4 32.158 18.453 18.160 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.500 20.325 15.375 1.00 0.00 H new ATOM 0 HE2 PHE B 4 30.604 16.931 16.972 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.800 17.864 15.542 1.00 0.00 H new ATOM 316 N GLY B 5 29.389 22.598 19.437 1.00 0.00 N ATOM 317 CA GLY B 5 28.353 23.604 19.291 1.00 0.00 C ATOM 318 C GLY B 5 27.152 23.359 20.207 1.00 0.00 C ATOM 319 O GLY B 5 26.166 24.068 20.057 1.00 0.00 O ATOM 0 H GLY B 5 29.013 21.662 19.587 1.00 0.00 H new ATOM 0 HA2 GLY B 5 28.774 24.586 19.507 1.00 0.00 H new ATOM 0 HA3 GLY B 5 28.015 23.623 18.255 1.00 0.00 H new ATOM 323 N HIS B 6 27.210 22.389 21.134 1.00 0.00 N ATOM 324 CA HIS B 6 26.123 22.073 22.057 1.00 0.00 C ATOM 325 C HIS B 6 26.472 22.465 23.498 1.00 0.00 C ATOM 326 O HIS B 6 27.562 22.175 23.992 1.00 0.00 O ATOM 327 CB HIS B 6 25.748 20.580 21.956 1.00 0.00 C ATOM 328 CG HIS B 6 24.806 20.124 23.038 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.412 20.169 22.975 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.193 19.751 24.294 1.00 0.00 C ATOM 331 CE1 HIS B 6 23.004 19.845 24.214 1.00 0.00 C ATOM 332 NE2 HIS B 6 24.044 19.583 25.018 1.00 0.00 N ATOM 0 H HIS B 6 28.030 21.796 21.260 1.00 0.00 H new ATOM 0 HA HIS B 6 25.254 22.664 21.768 1.00 0.00 H new ATOM 0 HB2 HIS B 6 25.291 20.393 20.984 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.658 19.981 22.001 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.205 19.616 24.646 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.970 19.801 24.522 1.00 0.00 H new ATOM 0 HE2 HIS B 6 23.989 19.307 25.998 1.00 0.00 H new ATOM 340 N ASP B 7 25.467 23.032 24.178 1.00 0.00 N ATOM 341 CA ASP B 7 25.369 23.127 25.634 1.00 0.00 C ATOM 342 C ASP B 7 23.915 22.947 26.111 1.00 0.00 C ATOM 343 O ASP B 7 23.699 22.614 27.276 1.00 0.00 O ATOM 344 CB ASP B 7 25.946 24.467 26.122 1.00 0.00 C ATOM 345 CG ASP B 7 25.110 25.677 25.696 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.308 26.144 24.553 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.271 26.108 26.518 1.00 0.00 O ATOM 0 H ASP B 7 24.668 23.454 23.705 1.00 0.00 H new ATOM 0 HA ASP B 7 25.958 22.318 26.067 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.019 24.449 27.209 1.00 0.00 H new ATOM 0 HB3 ASP B 7 26.959 24.580 25.737 1.00 0.00 H new ATOM 352 N SER B 8 22.930 23.129 25.212 1.00 0.00 N ATOM 353 CA SER B 8 21.497 23.043 25.485 1.00 0.00 C ATOM 354 C SER B 8 20.715 22.925 24.164 1.00 0.00 C ATOM 355 O SER B 8 21.146 22.184 23.280 1.00 0.00 O ATOM 356 CB SER B 8 21.046 24.195 26.406 1.00 0.00 C ATOM 357 OG SER B 8 21.336 25.469 25.883 1.00 0.00 O ATOM 0 H SER B 8 23.127 23.349 24.236 1.00 0.00 H new ATOM 0 HA SER B 8 21.272 22.134 26.043 1.00 0.00 H new ATOM 0 HB2 SER B 8 19.972 24.115 26.577 1.00 0.00 H new ATOM 0 HB3 SER B 8 21.532 24.088 27.376 1.00 0.00 H new ATOM 0 HG SER B 8 22.274 25.690 26.061 1.00 0.00 H new ATOM 363 N GLY B 9 19.563 23.602 24.031 1.00 0.00 N ATOM 364 CA GLY B 9 18.644 23.478 22.899 1.00 0.00 C ATOM 365 C GLY B 9 17.226 23.047 23.308 1.00 0.00 C ATOM 366 O GLY B 9 16.415 22.767 22.431 1.00 0.00 O ATOM 0 H GLY B 9 19.240 24.269 24.732 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.589 24.434 22.379 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.046 22.753 22.192 1.00 0.00 H new ATOM 370 N PHE B 10 16.927 22.972 24.615 1.00 0.00 N ATOM 371 CA PHE B 10 15.713 22.360 25.168 1.00 0.00 C ATOM 372 C PHE B 10 14.575 23.343 25.511 1.00 0.00 C ATOM 373 O PHE B 10 13.443 22.885 25.663 1.00 0.00 O ATOM 374 CB PHE B 10 16.089 21.478 26.371 1.00 0.00 C ATOM 375 CG PHE B 10 17.215 21.999 27.242 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.072 23.219 27.925 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.423 21.285 27.332 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.125 23.720 28.707 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.473 21.781 28.118 1.00 0.00 C ATOM 380 CZ PHE B 10 19.321 22.992 28.815 1.00 0.00 C ATOM 0 H PHE B 10 17.543 23.348 25.336 1.00 0.00 H new ATOM 0 HA PHE B 10 15.289 21.749 24.371 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.204 21.348 26.993 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.367 20.491 26.002 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.148 23.773 27.848 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.542 20.355 26.796 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.016 24.662 29.224 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.400 21.232 28.188 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.125 23.363 29.434 1.00 0.00 H new ATOM 390 N GLU B 11 14.832 24.659 25.564 1.00 0.00 N ATOM 391 CA GLU B 11 13.797 25.702 25.581 1.00 0.00 C ATOM 392 C GLU B 11 14.376 27.017 25.049 1.00 0.00 C ATOM 393 O GLU B 11 13.816 27.609 24.126 1.00 0.00 O ATOM 394 CB GLU B 11 13.085 25.826 26.948 1.00 0.00 C ATOM 395 CG GLU B 11 13.731 26.688 28.048 1.00 0.00 C ATOM 396 CD GLU B 11 14.994 26.086 28.660 1.00 0.00 C ATOM 397 OE1 GLU B 11 14.840 25.235 29.562 1.00 0.00 O ATOM 398 OE2 GLU B 11 16.095 26.510 28.248 1.00 0.00 O ATOM 0 H GLU B 11 15.780 25.033 25.597 1.00 0.00 H new ATOM 0 HA GLU B 11 12.995 25.407 24.904 1.00 0.00 H new ATOM 0 HB2 GLU B 11 12.086 26.221 26.764 1.00 0.00 H new ATOM 0 HB3 GLU B 11 12.962 24.820 27.348 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.974 27.665 27.631 1.00 0.00 H new ATOM 0 HG3 GLU B 11 13.001 26.852 28.840 1.00 0.00 H new ATOM 405 N VAL B 12 15.566 27.384 25.542 1.00 0.00 N ATOM 406 CA VAL B 12 16.571 28.100 24.776 1.00 0.00 C ATOM 407 C VAL B 12 16.958 27.194 23.601 1.00 0.00 C ATOM 408 O VAL B 12 17.129 25.991 23.791 1.00 0.00 O ATOM 409 CB VAL B 12 17.771 28.435 25.697 1.00 0.00 C ATOM 410 CG1 VAL B 12 18.634 27.214 26.073 1.00 0.00 C ATOM 411 CG2 VAL B 12 18.682 29.496 25.070 1.00 0.00 C ATOM 0 H VAL B 12 15.853 27.184 26.500 1.00 0.00 H new ATOM 0 HA VAL B 12 16.204 29.050 24.387 1.00 0.00 H new ATOM 0 HB VAL B 12 17.314 28.815 26.611 1.00 0.00 H new ATOM 0 HG11 VAL B 12 19.453 27.532 26.719 1.00 0.00 H new ATOM 0 HG12 VAL B 12 18.020 26.483 26.599 1.00 0.00 H new ATOM 0 HG13 VAL B 12 19.040 26.763 25.168 1.00 0.00 H new ATOM 0 HG21 VAL B 12 19.513 29.706 25.744 1.00 0.00 H new ATOM 0 HG22 VAL B 12 19.069 29.128 24.120 1.00 0.00 H new ATOM 0 HG23 VAL B 12 18.113 30.410 24.900 1.00 0.00 H new ATOM 421 N ARG B 13 17.091 27.754 22.397 1.00 0.00 N ATOM 422 CA ARG B 13 17.605 27.027 21.237 1.00 0.00 C ATOM 423 C ARG B 13 19.131 27.186 21.136 1.00 0.00 C ATOM 424 O ARG B 13 19.723 28.002 21.844 1.00 0.00 O ATOM 425 CB ARG B 13 16.817 27.417 19.975 1.00 0.00 C ATOM 426 CG ARG B 13 16.665 28.910 19.653 1.00 0.00 C ATOM 427 CD ARG B 13 17.991 29.575 19.304 1.00 0.00 C ATOM 428 NE ARG B 13 17.789 30.944 18.823 1.00 0.00 N ATOM 429 CZ ARG B 13 18.731 31.667 18.203 1.00 0.00 C ATOM 430 NH1 ARG B 13 19.973 31.203 18.044 1.00 0.00 N ATOM 431 NH2 ARG B 13 18.426 32.874 17.730 1.00 0.00 N ATOM 0 H ARG B 13 16.845 28.724 22.200 1.00 0.00 H new ATOM 0 HA ARG B 13 17.444 25.955 21.354 1.00 0.00 H new ATOM 0 HB2 ARG B 13 17.296 26.938 19.121 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.818 26.990 20.060 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.973 29.029 18.819 1.00 0.00 H new ATOM 0 HG3 ARG B 13 16.222 29.419 20.509 1.00 0.00 H new ATOM 0 HD2 ARG B 13 18.636 29.587 20.182 1.00 0.00 H new ATOM 0 HD3 ARG B 13 18.503 28.991 18.540 1.00 0.00 H new ATOM 0 HE ARG B 13 16.875 31.373 18.969 1.00 0.00 H new ATOM 0 HH11 ARG B 13 20.222 30.279 18.398 1.00 0.00 H new ATOM 0 HH12 ARG B 13 20.673 31.772 17.568 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.481 33.241 17.841 1.00 0.00 H new ATOM 0 HH22 ARG B 13 19.137 33.431 17.257 1.00 0.00 H new ATOM 445 N HIS B 14 19.771 26.409 20.251 1.00 0.00 N ATOM 446 CA HIS B 14 21.208 26.490 19.998 1.00 0.00 C ATOM 447 C HIS B 14 21.602 27.886 19.520 1.00 0.00 C ATOM 448 O HIS B 14 20.921 28.480 18.685 1.00 0.00 O ATOM 449 CB HIS B 14 21.640 25.469 18.942 1.00 0.00 C ATOM 450 CG HIS B 14 22.153 24.167 19.476 1.00 0.00 C ATOM 451 ND1 HIS B 14 23.380 23.640 19.174 1.00 0.00 N ATOM 452 CD2 HIS B 14 21.515 23.276 20.294 1.00 0.00 C ATOM 453 CE1 HIS B 14 23.483 22.464 19.801 1.00 0.00 C ATOM 454 NE2 HIS B 14 22.371 22.188 20.499 1.00 0.00 N ATOM 0 H HIS B 14 19.298 25.702 19.688 1.00 0.00 H new ATOM 0 HA HIS B 14 21.711 26.272 20.940 1.00 0.00 H new ATOM 0 HB2 HIS B 14 20.791 25.265 18.290 1.00 0.00 H new ATOM 0 HB3 HIS B 14 22.416 25.919 18.323 1.00 0.00 H new ATOM 0 HD1 HIS B 14 24.088 24.068 18.578 1.00 0.00 H new ATOM 0 HD2 HIS B 14 20.525 23.392 20.709 1.00 0.00 H new ATOM 0 HE1 HIS B 14 24.349 21.820 19.752 1.00 0.00 H new ATOM 462 N GLN B 15 22.733 28.381 20.027 1.00 0.00 N ATOM 463 CA GLN B 15 23.216 29.735 19.795 1.00 0.00 C ATOM 464 C GLN B 15 24.720 29.829 20.067 1.00 0.00 C ATOM 465 O GLN B 15 25.290 28.981 20.751 1.00 0.00 O ATOM 466 CB GLN B 15 22.392 30.739 20.617 1.00 0.00 C ATOM 467 CG GLN B 15 22.365 30.479 22.131 1.00 0.00 C ATOM 468 CD GLN B 15 21.414 31.429 22.857 1.00 0.00 C ATOM 469 OE1 GLN B 15 20.809 32.315 22.261 1.00 0.00 O ATOM 470 NE2 GLN B 15 21.256 31.236 24.163 1.00 0.00 N ATOM 0 H GLN B 15 23.351 27.833 20.625 1.00 0.00 H new ATOM 0 HA GLN B 15 23.078 29.994 18.745 1.00 0.00 H new ATOM 0 HB2 GLN B 15 22.789 31.739 20.443 1.00 0.00 H new ATOM 0 HB3 GLN B 15 21.367 30.734 20.245 1.00 0.00 H new ATOM 0 HG2 GLN B 15 22.061 29.449 22.317 1.00 0.00 H new ATOM 0 HG3 GLN B 15 23.370 30.592 22.536 1.00 0.00 H new ATOM 0 HE21 GLN B 15 21.771 30.492 24.635 1.00 0.00 H new ATOM 0 HE22 GLN B 15 20.620 31.832 24.693 1.00 0.00 H new ATOM 479 N LYS B 16 25.361 30.852 19.490 1.00 0.00 N ATOM 480 CA LYS B 16 26.809 30.937 19.360 1.00 0.00 C ATOM 481 C LYS B 16 27.298 32.356 19.664 1.00 0.00 C ATOM 482 O LYS B 16 26.725 33.340 19.201 1.00 0.00 O ATOM 483 CB LYS B 16 27.186 30.511 17.933 1.00 0.00 C ATOM 484 CG LYS B 16 28.692 30.256 17.798 1.00 0.00 C ATOM 485 CD LYS B 16 29.080 30.011 16.340 1.00 0.00 C ATOM 486 CE LYS B 16 30.563 29.647 16.259 1.00 0.00 C ATOM 487 NZ LYS B 16 31.100 29.892 14.912 1.00 0.00 N ATOM 0 H LYS B 16 24.873 31.656 19.095 1.00 0.00 H new ATOM 0 HA LYS B 16 27.291 30.274 20.079 1.00 0.00 H new ATOM 0 HB2 LYS B 16 26.638 29.607 17.666 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.883 31.287 17.229 1.00 0.00 H new ATOM 0 HG2 LYS B 16 29.245 31.111 18.186 1.00 0.00 H new ATOM 0 HG3 LYS B 16 28.974 29.394 18.402 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.474 29.207 15.922 1.00 0.00 H new ATOM 0 HD3 LYS B 16 28.881 30.902 15.745 1.00 0.00 H new ATOM 0 HE2 LYS B 16 31.124 30.232 16.988 1.00 0.00 H new ATOM 0 HE3 LYS B 16 30.697 28.597 16.521 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 32.108 29.636 14.888 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 30.580 29.315 14.221 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 30.993 30.899 14.673 1.00 0.00 H new HETATM 501 N NH2 B 17 28.391 32.461 20.423 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 22.119 20.274 21.277 1.00 0.00 ZN