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 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 SER OG : rot -67:sc= 0.321 USER MOD Single : B 15 GLN : amide:sc= -1.07 X(o=-1.1,f=-1.4) USER MOD Single : B 16 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.029) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 31.649 12.038 22.995 1.00 0.00 C HETATM 2 O ACE A 0 31.033 11.792 24.031 1.00 0.00 O HETATM 3 CH3 ACE A 0 33.139 12.338 23.081 1.00 0.00 C HETATM 0 H1 ACE A 0 33.692 11.605 22.493 1.00 0.00 H new HETATM 0 H2 ACE A 0 33.332 13.337 22.690 1.00 0.00 H new HETATM 0 H3 ACE A 0 33.461 12.287 24.121 1.00 0.00 H new ATOM 7 N ASP A 1 31.093 12.082 21.773 1.00 0.00 N ATOM 8 CA ASP A 1 29.673 11.923 21.439 1.00 0.00 C ATOM 9 C ASP A 1 28.815 13.070 22.004 1.00 0.00 C ATOM 10 O ASP A 1 29.252 13.850 22.853 1.00 0.00 O ATOM 11 CB ASP A 1 29.127 10.532 21.843 1.00 0.00 C ATOM 12 CG ASP A 1 29.708 9.347 21.063 1.00 0.00 C ATOM 13 OD1 ASP A 1 30.392 9.581 20.039 1.00 0.00 O ATOM 14 OD2 ASP A 1 29.431 8.208 21.486 1.00 0.00 O ATOM 0 H ASP A 1 31.662 12.240 20.941 1.00 0.00 H new ATOM 0 HA ASP A 1 29.600 11.981 20.353 1.00 0.00 H new ATOM 0 HB2 ASP A 1 29.322 10.378 22.904 1.00 0.00 H new ATOM 0 HB3 ASP A 1 28.045 10.534 21.715 1.00 0.00 H new ATOM 19 N ALA A 2 27.564 13.158 21.531 1.00 0.00 N ATOM 20 CA ALA A 2 26.597 14.169 21.956 1.00 0.00 C ATOM 21 C ALA A 2 25.158 13.807 21.571 1.00 0.00 C ATOM 22 O ALA A 2 24.231 14.204 22.277 1.00 0.00 O ATOM 23 CB ALA A 2 26.969 15.510 21.318 1.00 0.00 C ATOM 0 H ALA A 2 27.193 12.516 20.831 1.00 0.00 H new ATOM 0 HA ALA A 2 26.636 14.228 23.044 1.00 0.00 H new ATOM 0 HB1 ALA A 2 26.254 16.272 21.629 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.970 15.800 21.638 1.00 0.00 H new ATOM 0 HB3 ALA A 2 26.949 15.414 20.232 1.00 0.00 H new ATOM 29 N GLU A 3 24.973 13.071 20.464 1.00 0.00 N ATOM 30 CA GLU A 3 23.678 12.796 19.842 1.00 0.00 C ATOM 31 C GLU A 3 22.877 11.698 20.564 1.00 0.00 C ATOM 32 O GLU A 3 21.744 11.421 20.172 1.00 0.00 O ATOM 33 CB GLU A 3 23.849 12.510 18.338 1.00 0.00 C ATOM 34 CG GLU A 3 24.618 13.615 17.581 1.00 0.00 C ATOM 35 CD GLU A 3 26.073 13.230 17.304 1.00 0.00 C ATOM 36 OE1 GLU A 3 26.835 13.128 18.290 1.00 0.00 O ATOM 37 OE2 GLU A 3 26.404 13.038 16.112 1.00 0.00 O ATOM 0 H GLU A 3 25.750 12.639 19.964 1.00 0.00 H new ATOM 0 HA GLU A 3 23.075 13.698 19.946 1.00 0.00 H new ATOM 0 HB2 GLU A 3 24.375 11.563 18.214 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.865 12.389 17.886 1.00 0.00 H new ATOM 0 HG2 GLU A 3 24.114 13.823 16.637 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.594 14.535 18.164 1.00 0.00 H new ATOM 44 N PHE A 4 23.417 11.139 21.660 1.00 0.00 N ATOM 45 CA PHE A 4 22.660 10.394 22.668 1.00 0.00 C ATOM 46 C PHE A 4 21.554 11.241 23.324 1.00 0.00 C ATOM 47 O PHE A 4 20.638 10.678 23.924 1.00 0.00 O ATOM 48 CB PHE A 4 23.633 9.866 23.738 1.00 0.00 C ATOM 49 CG PHE A 4 24.623 10.878 24.306 1.00 0.00 C ATOM 50 CD1 PHE A 4 24.189 11.927 25.143 1.00 0.00 C ATOM 51 CD2 PHE A 4 25.993 10.762 24.001 1.00 0.00 C ATOM 52 CE1 PHE A 4 25.108 12.868 25.638 1.00 0.00 C ATOM 53 CE2 PHE A 4 26.916 11.686 24.523 1.00 0.00 C ATOM 54 CZ PHE A 4 26.474 12.746 25.330 1.00 0.00 C ATOM 0 H PHE A 4 24.413 11.196 21.870 1.00 0.00 H new ATOM 0 HA PHE A 4 22.161 9.565 22.167 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.048 9.459 24.563 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.197 9.038 23.309 1.00 0.00 H new ATOM 0 HD1 PHE A 4 23.144 12.008 25.405 1.00 0.00 H new ATOM 0 HD2 PHE A 4 26.336 9.960 23.364 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.765 13.685 26.255 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.968 11.580 24.302 1.00 0.00 H new ATOM 0 HZ PHE A 4 27.182 13.466 25.713 1.00 0.00 H new ATOM 64 N GLY A 5 21.637 12.575 23.205 1.00 0.00 N ATOM 65 CA GLY A 5 20.646 13.527 23.677 1.00 0.00 C ATOM 66 C GLY A 5 20.489 14.736 22.754 1.00 0.00 C ATOM 67 O GLY A 5 19.634 15.568 23.047 1.00 0.00 O ATOM 0 H GLY A 5 22.433 13.029 22.757 1.00 0.00 H new ATOM 0 HA2 GLY A 5 19.684 13.023 23.773 1.00 0.00 H new ATOM 0 HA3 GLY A 5 20.927 13.871 24.672 1.00 0.00 H new ATOM 71 N HIS A 6 21.278 14.849 21.669 1.00 0.00 N ATOM 72 CA HIS A 6 21.196 15.947 20.709 1.00 0.00 C ATOM 73 C HIS A 6 20.493 15.526 19.414 1.00 0.00 C ATOM 74 O HIS A 6 21.037 14.794 18.587 1.00 0.00 O ATOM 75 CB HIS A 6 22.584 16.557 20.442 1.00 0.00 C ATOM 76 CG HIS A 6 22.563 17.615 19.367 1.00 0.00 C ATOM 77 ND1 HIS A 6 22.342 18.980 19.572 1.00 0.00 N ATOM 78 CD2 HIS A 6 22.720 17.382 18.030 1.00 0.00 C ATOM 79 CE1 HIS A 6 22.376 19.527 18.345 1.00 0.00 C ATOM 80 NE2 HIS A 6 22.597 18.595 17.405 1.00 0.00 N ATOM 0 H HIS A 6 21.999 14.165 21.438 1.00 0.00 H new ATOM 0 HA HIS A 6 20.579 16.726 21.156 1.00 0.00 H new ATOM 0 HB2 HIS A 6 22.968 16.991 21.365 1.00 0.00 H new ATOM 0 HB3 HIS A 6 23.274 15.765 20.152 1.00 0.00 H new ATOM 0 HD2 HIS A 6 22.905 16.428 17.558 1.00 0.00 H new ATOM 0 HE1 HIS A 6 22.243 20.579 18.142 1.00 0.00 H new ATOM 0 HE2 HIS A 6 22.662 18.761 16.401 1.00 0.00 H new ATOM 88 N ASP A 7 19.314 16.125 19.226 1.00 0.00 N ATOM 89 CA ASP A 7 18.770 16.551 17.942 1.00 0.00 C ATOM 90 C ASP A 7 18.928 18.084 17.838 1.00 0.00 C ATOM 91 O ASP A 7 19.242 18.744 18.832 1.00 0.00 O ATOM 92 CB ASP A 7 17.317 16.063 17.804 1.00 0.00 C ATOM 93 CG ASP A 7 16.336 16.662 18.818 1.00 0.00 C ATOM 94 OD1 ASP A 7 16.574 16.509 20.037 1.00 0.00 O ATOM 95 OD2 ASP A 7 15.337 17.252 18.360 1.00 0.00 O ATOM 0 H ASP A 7 18.687 16.334 20.003 1.00 0.00 H new ATOM 0 HA ASP A 7 19.312 16.108 17.106 1.00 0.00 H new ATOM 0 HB2 ASP A 7 16.965 16.295 16.799 1.00 0.00 H new ATOM 0 HB3 ASP A 7 17.303 14.978 17.904 1.00 0.00 H new ATOM 100 N SER A 8 18.775 18.649 16.630 1.00 0.00 N ATOM 101 CA SER A 8 19.389 19.934 16.268 1.00 0.00 C ATOM 102 C SER A 8 18.984 21.127 17.146 1.00 0.00 C ATOM 103 O SER A 8 19.858 21.915 17.506 1.00 0.00 O ATOM 104 CB SER A 8 19.112 20.277 14.807 1.00 0.00 C ATOM 105 OG SER A 8 19.534 19.261 13.932 1.00 0.00 O ATOM 0 H SER A 8 18.225 18.229 15.881 1.00 0.00 H new ATOM 0 HA SER A 8 20.454 19.777 16.440 1.00 0.00 H new ATOM 0 HB2 SER A 8 18.044 20.449 14.673 1.00 0.00 H new ATOM 0 HB3 SER A 8 19.619 21.207 14.552 1.00 0.00 H new ATOM 0 HG SER A 8 19.336 19.522 13.008 1.00 0.00 H new ATOM 111 N GLY A 9 17.699 21.253 17.513 1.00 0.00 N ATOM 112 CA GLY A 9 17.256 22.137 18.589 1.00 0.00 C ATOM 113 C GLY A 9 17.240 23.642 18.273 1.00 0.00 C ATOM 114 O GLY A 9 17.157 24.431 19.213 1.00 0.00 O ATOM 0 H GLY A 9 16.939 20.740 17.066 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.250 21.839 18.884 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.902 21.976 19.452 1.00 0.00 H new ATOM 118 N PHE A 10 17.339 24.047 16.997 1.00 0.00 N ATOM 119 CA PHE A 10 17.603 25.428 16.560 1.00 0.00 C ATOM 120 C PHE A 10 16.420 26.410 16.633 1.00 0.00 C ATOM 121 O PHE A 10 16.647 27.607 16.469 1.00 0.00 O ATOM 122 CB PHE A 10 18.188 25.390 15.139 1.00 0.00 C ATOM 123 CG PHE A 10 17.389 24.565 14.147 1.00 0.00 C ATOM 124 CD1 PHE A 10 16.100 24.965 13.746 1.00 0.00 C ATOM 125 CD2 PHE A 10 17.927 23.367 13.648 1.00 0.00 C ATOM 126 CE1 PHE A 10 15.347 24.158 12.880 1.00 0.00 C ATOM 127 CE2 PHE A 10 17.178 22.563 12.773 1.00 0.00 C ATOM 128 CZ PHE A 10 15.883 22.954 12.393 1.00 0.00 C ATOM 0 H PHE A 10 17.234 23.401 16.215 1.00 0.00 H new ATOM 0 HA PHE A 10 18.311 25.833 17.284 1.00 0.00 H new ATOM 0 HB2 PHE A 10 18.264 26.411 14.764 1.00 0.00 H new ATOM 0 HB3 PHE A 10 19.202 24.993 15.188 1.00 0.00 H new ATOM 0 HD1 PHE A 10 15.689 25.897 14.106 1.00 0.00 H new ATOM 0 HD2 PHE A 10 18.922 23.063 13.939 1.00 0.00 H new ATOM 0 HE1 PHE A 10 14.353 24.463 12.587 1.00 0.00 H new ATOM 0 HE2 PHE A 10 17.598 21.644 12.392 1.00 0.00 H new ATOM 0 HZ PHE A 10 15.302 22.331 11.729 1.00 0.00 H new ATOM 138 N GLU A 11 15.188 25.944 16.873 1.00 0.00 N ATOM 139 CA GLU A 11 13.975 26.763 16.967 1.00 0.00 C ATOM 140 C GLU A 11 12.857 25.870 17.499 1.00 0.00 C ATOM 141 O GLU A 11 12.371 26.097 18.605 1.00 0.00 O ATOM 142 CB GLU A 11 13.604 27.394 15.609 1.00 0.00 C ATOM 143 CG GLU A 11 12.355 28.279 15.729 1.00 0.00 C ATOM 144 CD GLU A 11 11.884 28.794 14.369 1.00 0.00 C ATOM 145 OE1 GLU A 11 11.546 27.940 13.518 1.00 0.00 O ATOM 146 OE2 GLU A 11 11.845 30.033 14.211 1.00 0.00 O ATOM 0 H GLU A 11 15.003 24.951 17.012 1.00 0.00 H new ATOM 0 HA GLU A 11 14.141 27.600 17.646 1.00 0.00 H new ATOM 0 HB2 GLU A 11 14.440 27.989 15.241 1.00 0.00 H new ATOM 0 HB3 GLU A 11 13.426 26.607 14.876 1.00 0.00 H new ATOM 0 HG2 GLU A 11 11.552 27.711 16.199 1.00 0.00 H new ATOM 0 HG3 GLU A 11 12.572 29.125 16.382 1.00 0.00 H new ATOM 153 N VAL A 12 12.539 24.798 16.758 1.00 0.00 N ATOM 154 CA VAL A 12 12.040 23.574 17.365 1.00 0.00 C ATOM 155 C VAL A 12 13.130 23.125 18.338 1.00 0.00 C ATOM 156 O VAL A 12 14.305 23.087 17.976 1.00 0.00 O ATOM 157 CB VAL A 12 11.688 22.511 16.297 1.00 0.00 C ATOM 158 CG1 VAL A 12 12.889 22.099 15.435 1.00 0.00 C ATOM 159 CG2 VAL A 12 11.074 21.259 16.946 1.00 0.00 C ATOM 0 H VAL A 12 12.621 24.762 15.742 1.00 0.00 H new ATOM 0 HA VAL A 12 11.102 23.731 17.898 1.00 0.00 H new ATOM 0 HB VAL A 12 10.958 22.983 15.639 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.575 21.352 14.707 1.00 0.00 H new ATOM 0 HG12 VAL A 12 13.279 22.973 14.913 1.00 0.00 H new ATOM 0 HG13 VAL A 12 13.667 21.680 16.072 1.00 0.00 H new ATOM 0 HG21 VAL A 12 10.836 20.528 16.173 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.787 20.826 17.648 1.00 0.00 H new ATOM 0 HG23 VAL A 12 10.163 21.534 17.478 1.00 0.00 H new ATOM 169 N ARG A 13 12.749 22.845 19.587 1.00 0.00 N ATOM 170 CA ARG A 13 13.700 22.500 20.636 1.00 0.00 C ATOM 171 C ARG A 13 14.246 21.082 20.430 1.00 0.00 C ATOM 172 O ARG A 13 13.845 20.378 19.502 1.00 0.00 O ATOM 173 CB ARG A 13 13.020 22.648 22.010 1.00 0.00 C ATOM 174 CG ARG A 13 12.473 24.054 22.312 1.00 0.00 C ATOM 175 CD ARG A 13 13.481 25.175 22.021 1.00 0.00 C ATOM 176 NE ARG A 13 13.182 26.392 22.793 1.00 0.00 N ATOM 177 CZ ARG A 13 12.735 27.569 22.325 1.00 0.00 C ATOM 178 NH1 ARG A 13 12.455 27.770 21.035 1.00 0.00 N ATOM 179 NH2 ARG A 13 12.559 28.580 23.177 1.00 0.00 N ATOM 0 H ARG A 13 11.776 22.852 19.894 1.00 0.00 H new ATOM 0 HA ARG A 13 14.550 23.181 20.592 1.00 0.00 H new ATOM 0 HB2 ARG A 13 12.199 21.933 22.072 1.00 0.00 H new ATOM 0 HB3 ARG A 13 13.737 22.378 22.785 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.574 24.221 21.719 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.178 24.104 23.360 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.487 24.831 22.260 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.469 25.408 20.956 1.00 0.00 H new ATOM 0 HE ARG A 13 13.332 26.335 23.800 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.579 27.013 20.362 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.118 28.680 20.722 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.763 28.453 24.168 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.220 29.480 22.837 1.00 0.00 H new ATOM 193 N HIS A 14 15.130 20.650 21.336 1.00 0.00 N ATOM 194 CA HIS A 14 15.378 19.238 21.579 1.00 0.00 C ATOM 195 C HIS A 14 14.026 18.560 21.808 1.00 0.00 C ATOM 196 O HIS A 14 13.279 18.961 22.702 1.00 0.00 O ATOM 197 CB HIS A 14 16.264 19.063 22.819 1.00 0.00 C ATOM 198 CG HIS A 14 17.743 19.165 22.564 1.00 0.00 C ATOM 199 ND1 HIS A 14 18.684 18.309 23.073 1.00 0.00 N ATOM 200 CD2 HIS A 14 18.410 20.086 21.802 1.00 0.00 C ATOM 201 CE1 HIS A 14 19.883 18.698 22.620 1.00 0.00 C ATOM 202 NE2 HIS A 14 19.776 19.783 21.838 1.00 0.00 N ATOM 0 H HIS A 14 15.689 21.274 21.917 1.00 0.00 H new ATOM 0 HA HIS A 14 15.892 18.792 20.727 1.00 0.00 H new ATOM 0 HB2 HIS A 14 15.985 19.816 23.556 1.00 0.00 H new ATOM 0 HB3 HIS A 14 16.053 18.090 23.263 1.00 0.00 H new ATOM 0 HD1 HIS A 14 18.503 17.516 23.688 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.959 20.907 21.264 1.00 0.00 H new ATOM 0 HE1 HIS A 14 20.814 18.203 22.854 1.00 0.00 H new ATOM 210 N GLN A 15 13.706 17.566 20.975 1.00 0.00 N ATOM 211 CA GLN A 15 12.419 16.887 21.008 1.00 0.00 C ATOM 212 C GLN A 15 12.509 15.698 21.961 1.00 0.00 C ATOM 213 O GLN A 15 13.518 14.991 21.996 1.00 0.00 O ATOM 214 CB GLN A 15 11.989 16.472 19.592 1.00 0.00 C ATOM 215 CG GLN A 15 11.767 17.702 18.697 1.00 0.00 C ATOM 216 CD GLN A 15 11.241 17.348 17.307 1.00 0.00 C ATOM 217 OE1 GLN A 15 10.117 17.701 16.961 1.00 0.00 O ATOM 218 NE2 GLN A 15 12.049 16.664 16.497 1.00 0.00 N ATOM 0 H GLN A 15 14.339 17.212 20.258 1.00 0.00 H new ATOM 0 HA GLN A 15 11.649 17.563 21.379 1.00 0.00 H new ATOM 0 HB2 GLN A 15 12.752 15.830 19.151 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.071 15.886 19.644 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.062 18.375 19.184 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.707 18.244 18.595 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.977 16.387 16.817 1.00 0.00 H new ATOM 0 HE22 GLN A 15 11.739 16.418 15.557 1.00 0.00 H new ATOM 227 N LYS A 16 11.435 15.482 22.730 1.00 0.00 N ATOM 228 CA LYS A 16 11.369 14.450 23.754 1.00 0.00 C ATOM 229 C LYS A 16 9.904 14.042 23.946 1.00 0.00 C ATOM 230 O LYS A 16 9.441 13.106 23.298 1.00 0.00 O ATOM 231 CB LYS A 16 12.086 14.941 25.033 1.00 0.00 C ATOM 232 CG LYS A 16 12.221 13.818 26.070 1.00 0.00 C ATOM 233 CD LYS A 16 13.113 14.218 27.249 1.00 0.00 C ATOM 234 CE LYS A 16 13.376 12.990 28.123 1.00 0.00 C ATOM 235 NZ LYS A 16 14.358 13.283 29.178 1.00 0.00 N ATOM 0 H LYS A 16 10.579 16.031 22.652 1.00 0.00 H new ATOM 0 HA LYS A 16 11.900 13.545 23.458 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.075 15.319 24.774 1.00 0.00 H new ATOM 0 HB3 LYS A 16 11.530 15.773 25.466 1.00 0.00 H new ATOM 0 HG2 LYS A 16 11.232 13.548 26.441 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.634 12.931 25.590 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.055 14.628 26.885 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.631 15.000 27.836 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.442 12.657 28.575 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.740 12.171 27.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.514 12.431 29.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.256 13.578 28.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.999 14.048 29.784 1.00 0.00 H new HETATM 249 N NH2 A 17 9.157 14.740 24.802 1.00 0.00 N TER 252 NH2 A 17 HETATM 253 C ACE B 0 30.083 12.470 16.878 1.00 0.00 C HETATM 254 O ACE B 0 30.766 12.156 17.851 1.00 0.00 O HETATM 255 CH3 ACE B 0 29.874 11.466 15.751 1.00 0.00 C HETATM 0 H1 ACE B 0 28.809 11.260 15.640 1.00 0.00 H new HETATM 0 H2 ACE B 0 30.263 11.878 14.820 1.00 0.00 H new HETATM 0 H3 ACE B 0 30.400 10.541 15.986 1.00 0.00 H new ATOM 259 N ASP B 1 29.490 13.664 16.738 1.00 0.00 N ATOM 260 CA ASP B 1 29.484 14.722 17.746 1.00 0.00 C ATOM 261 C ASP B 1 28.488 15.834 17.374 1.00 0.00 C ATOM 262 O ASP B 1 27.999 15.912 16.245 1.00 0.00 O ATOM 263 CB ASP B 1 30.898 15.298 17.972 1.00 0.00 C ATOM 264 CG ASP B 1 31.185 15.535 19.453 1.00 0.00 C ATOM 265 OD1 ASP B 1 30.868 16.650 19.919 1.00 0.00 O ATOM 266 OD2 ASP B 1 31.737 14.615 20.090 1.00 0.00 O ATOM 0 H ASP B 1 28.986 13.924 15.890 1.00 0.00 H new ATOM 0 HA ASP B 1 29.157 14.277 18.686 1.00 0.00 H new ATOM 0 HB2 ASP B 1 31.639 14.611 17.564 1.00 0.00 H new ATOM 0 HB3 ASP B 1 30.999 16.237 17.428 1.00 0.00 H new ATOM 271 N ALA B 2 28.240 16.723 18.342 1.00 0.00 N ATOM 272 CA ALA B 2 27.442 17.936 18.210 1.00 0.00 C ATOM 273 C ALA B 2 27.871 19.016 19.215 1.00 0.00 C ATOM 274 O ALA B 2 27.431 20.151 19.068 1.00 0.00 O ATOM 275 CB ALA B 2 25.956 17.610 18.399 1.00 0.00 C ATOM 0 H ALA B 2 28.612 16.605 19.285 1.00 0.00 H new ATOM 0 HA ALA B 2 27.607 18.331 17.207 1.00 0.00 H new ATOM 0 HB1 ALA B 2 25.368 18.522 18.299 1.00 0.00 H new ATOM 0 HB2 ALA B 2 25.642 16.891 17.642 1.00 0.00 H new ATOM 0 HB3 ALA B 2 25.800 17.185 19.390 1.00 0.00 H new ATOM 281 N GLU B 3 28.704 18.667 20.213 1.00 0.00 N ATOM 282 CA GLU B 3 29.076 19.459 21.391 1.00 0.00 C ATOM 283 C GLU B 3 29.866 20.740 21.058 1.00 0.00 C ATOM 284 O GLU B 3 29.904 21.660 21.870 1.00 0.00 O ATOM 285 CB GLU B 3 29.817 18.512 22.357 1.00 0.00 C ATOM 286 CG GLU B 3 29.752 18.904 23.843 1.00 0.00 C ATOM 287 CD GLU B 3 30.837 19.886 24.283 1.00 0.00 C ATOM 288 OE1 GLU B 3 32.014 19.633 23.935 1.00 0.00 O ATOM 289 OE2 GLU B 3 30.484 20.845 24.999 1.00 0.00 O ATOM 0 H GLU B 3 29.166 17.758 20.213 1.00 0.00 H new ATOM 0 HA GLU B 3 28.178 19.851 21.868 1.00 0.00 H new ATOM 0 HB2 GLU B 3 29.404 17.510 22.245 1.00 0.00 H new ATOM 0 HB3 GLU B 3 30.864 18.461 22.057 1.00 0.00 H new ATOM 0 HG2 GLU B 3 28.776 19.343 24.048 1.00 0.00 H new ATOM 0 HG3 GLU B 3 29.829 18.001 24.449 1.00 0.00 H new ATOM 296 N PHE B 4 30.423 20.837 19.843 1.00 0.00 N ATOM 297 CA PHE B 4 31.025 22.048 19.282 1.00 0.00 C ATOM 298 C PHE B 4 30.013 23.185 19.074 1.00 0.00 C ATOM 299 O PHE B 4 30.395 24.354 19.077 1.00 0.00 O ATOM 300 CB PHE B 4 31.655 21.683 17.933 1.00 0.00 C ATOM 301 CG PHE B 4 30.709 21.046 16.925 1.00 0.00 C ATOM 302 CD1 PHE B 4 29.946 21.850 16.052 1.00 0.00 C ATOM 303 CD2 PHE B 4 30.576 19.645 16.869 1.00 0.00 C ATOM 304 CE1 PHE B 4 29.049 21.256 15.146 1.00 0.00 C ATOM 305 CE2 PHE B 4 29.712 19.053 15.935 1.00 0.00 C ATOM 306 CZ PHE B 4 28.935 19.856 15.086 1.00 0.00 C ATOM 0 H PHE B 4 30.467 20.044 19.203 1.00 0.00 H new ATOM 0 HA PHE B 4 31.766 22.414 19.993 1.00 0.00 H new ATOM 0 HB2 PHE B 4 32.076 22.586 17.491 1.00 0.00 H new ATOM 0 HB3 PHE B 4 32.484 20.999 18.111 1.00 0.00 H new ATOM 0 HD1 PHE B 4 30.051 22.925 16.080 1.00 0.00 H new ATOM 0 HD2 PHE B 4 31.141 19.024 17.548 1.00 0.00 H new ATOM 0 HE1 PHE B 4 28.448 21.875 14.497 1.00 0.00 H new ATOM 0 HE2 PHE B 4 29.645 17.977 15.869 1.00 0.00 H new ATOM 0 HZ PHE B 4 28.250 19.399 14.387 1.00 0.00 H new ATOM 316 N GLY B 5 28.739 22.829 18.872 1.00 0.00 N ATOM 317 CA GLY B 5 27.609 23.730 18.726 1.00 0.00 C ATOM 318 C GLY B 5 26.502 23.439 19.742 1.00 0.00 C ATOM 319 O GLY B 5 25.488 24.126 19.710 1.00 0.00 O ATOM 0 H GLY B 5 28.463 21.850 18.804 1.00 0.00 H new ATOM 0 HA2 GLY B 5 27.949 24.759 18.846 1.00 0.00 H new ATOM 0 HA3 GLY B 5 27.206 23.644 17.717 1.00 0.00 H new ATOM 323 N HIS B 6 26.676 22.447 20.628 1.00 0.00 N ATOM 324 CA HIS B 6 25.723 22.063 21.659 1.00 0.00 C ATOM 325 C HIS B 6 26.326 22.342 23.038 1.00 0.00 C ATOM 326 O HIS B 6 27.322 21.737 23.428 1.00 0.00 O ATOM 327 CB HIS B 6 25.326 20.580 21.491 1.00 0.00 C ATOM 328 CG HIS B 6 24.523 20.028 22.639 1.00 0.00 C ATOM 329 ND1 HIS B 6 23.130 19.959 22.690 1.00 0.00 N ATOM 330 CD2 HIS B 6 25.043 19.575 23.818 1.00 0.00 C ATOM 331 CE1 HIS B 6 22.853 19.497 23.923 1.00 0.00 C ATOM 332 NE2 HIS B 6 23.976 19.256 24.615 1.00 0.00 N ATOM 0 H HIS B 6 27.519 21.873 20.639 1.00 0.00 H new ATOM 0 HA HIS B 6 24.812 22.654 21.563 1.00 0.00 H new ATOM 0 HB2 HIS B 6 24.750 20.470 20.572 1.00 0.00 H new ATOM 0 HB3 HIS B 6 26.231 19.983 21.373 1.00 0.00 H new ATOM 0 HD2 HIS B 6 26.089 19.486 24.072 1.00 0.00 H new ATOM 0 HE1 HIS B 6 21.855 19.341 24.306 1.00 0.00 H new ATOM 0 HE2 HIS B 6 24.027 18.898 25.569 1.00 0.00 H new ATOM 340 N ASP B 7 25.649 23.221 23.782 1.00 0.00 N ATOM 341 CA ASP B 7 25.759 23.349 25.232 1.00 0.00 C ATOM 342 C ASP B 7 24.440 22.936 25.910 1.00 0.00 C ATOM 343 O ASP B 7 24.449 22.564 27.082 1.00 0.00 O ATOM 344 CB ASP B 7 26.162 24.789 25.597 1.00 0.00 C ATOM 345 CG ASP B 7 25.156 25.853 25.155 1.00 0.00 C ATOM 346 OD1 ASP B 7 25.238 26.269 23.979 1.00 0.00 O ATOM 347 OD2 ASP B 7 24.318 26.238 25.998 1.00 0.00 O ATOM 0 H ASP B 7 24.988 23.883 23.375 1.00 0.00 H new ATOM 0 HA ASP B 7 26.536 22.677 25.598 1.00 0.00 H new ATOM 0 HB2 ASP B 7 26.293 24.855 26.677 1.00 0.00 H new ATOM 0 HB3 ASP B 7 27.129 25.009 25.145 1.00 0.00 H new ATOM 352 N SER B 8 23.329 22.958 25.154 1.00 0.00 N ATOM 353 CA SER B 8 21.965 22.638 25.567 1.00 0.00 C ATOM 354 C SER B 8 21.050 22.680 24.327 1.00 0.00 C ATOM 355 O SER B 8 21.469 22.258 23.250 1.00 0.00 O ATOM 356 CB SER B 8 21.511 23.538 26.733 1.00 0.00 C ATOM 357 OG SER B 8 21.615 24.909 26.424 1.00 0.00 O ATOM 0 H SER B 8 23.371 23.219 24.169 1.00 0.00 H new ATOM 0 HA SER B 8 21.909 21.627 25.970 1.00 0.00 H new ATOM 0 HB2 SER B 8 20.478 23.303 26.989 1.00 0.00 H new ATOM 0 HB3 SER B 8 22.115 23.320 27.614 1.00 0.00 H new ATOM 0 HG SER B 8 22.559 25.151 26.326 1.00 0.00 H new ATOM 363 N GLY B 9 19.805 23.157 24.459 1.00 0.00 N ATOM 364 CA GLY B 9 18.821 23.205 23.381 1.00 0.00 C ATOM 365 C GLY B 9 17.419 22.783 23.821 1.00 0.00 C ATOM 366 O GLY B 9 16.553 22.636 22.962 1.00 0.00 O ATOM 0 H GLY B 9 19.451 23.528 25.341 1.00 0.00 H new ATOM 0 HA2 GLY B 9 18.779 24.218 22.982 1.00 0.00 H new ATOM 0 HA3 GLY B 9 19.150 22.556 22.569 1.00 0.00 H new ATOM 370 N PHE B 10 17.207 22.599 25.134 1.00 0.00 N ATOM 371 CA PHE B 10 15.940 22.288 25.791 1.00 0.00 C ATOM 372 C PHE B 10 14.963 23.484 25.731 1.00 0.00 C ATOM 373 O PHE B 10 14.695 23.969 24.635 1.00 0.00 O ATOM 374 CB PHE B 10 16.234 21.712 27.195 1.00 0.00 C ATOM 375 CG PHE B 10 17.402 22.300 27.987 1.00 0.00 C ATOM 376 CD1 PHE B 10 17.632 23.690 28.062 1.00 0.00 C ATOM 377 CD2 PHE B 10 18.277 21.427 28.662 1.00 0.00 C ATOM 378 CE1 PHE B 10 18.704 24.194 28.820 1.00 0.00 C ATOM 379 CE2 PHE B 10 19.363 21.928 29.401 1.00 0.00 C ATOM 380 CZ PHE B 10 19.569 23.314 29.493 1.00 0.00 C ATOM 0 H PHE B 10 17.972 22.670 25.805 1.00 0.00 H new ATOM 0 HA PHE B 10 15.399 21.507 25.257 1.00 0.00 H new ATOM 0 HB2 PHE B 10 15.333 21.826 27.797 1.00 0.00 H new ATOM 0 HB3 PHE B 10 16.411 20.642 27.086 1.00 0.00 H new ATOM 0 HD1 PHE B 10 16.981 24.371 27.534 1.00 0.00 H new ATOM 0 HD2 PHE B 10 18.112 20.361 28.611 1.00 0.00 H new ATOM 0 HE1 PHE B 10 18.863 25.260 28.885 1.00 0.00 H new ATOM 0 HE2 PHE B 10 20.038 21.247 29.898 1.00 0.00 H new ATOM 0 HZ PHE B 10 20.389 23.702 30.079 1.00 0.00 H new ATOM 390 N GLU B 11 14.385 23.954 26.848 1.00 0.00 N ATOM 391 CA GLU B 11 13.347 24.993 26.825 1.00 0.00 C ATOM 392 C GLU B 11 13.851 26.361 26.330 1.00 0.00 C ATOM 393 O GLU B 11 13.059 27.113 25.763 1.00 0.00 O ATOM 394 CB GLU B 11 12.623 25.089 28.178 1.00 0.00 C ATOM 395 CG GLU B 11 13.391 25.772 29.321 1.00 0.00 C ATOM 396 CD GLU B 11 14.750 25.137 29.602 1.00 0.00 C ATOM 397 OE1 GLU B 11 14.769 23.944 29.977 1.00 0.00 O ATOM 398 OE2 GLU B 11 15.756 25.853 29.411 1.00 0.00 O ATOM 0 H GLU B 11 14.623 23.627 27.784 1.00 0.00 H new ATOM 0 HA GLU B 11 12.617 24.677 26.080 1.00 0.00 H new ATOM 0 HB2 GLU B 11 11.687 25.627 28.027 1.00 0.00 H new ATOM 0 HB3 GLU B 11 12.362 24.080 28.498 1.00 0.00 H new ATOM 0 HG2 GLU B 11 13.534 26.824 29.075 1.00 0.00 H new ATOM 0 HG3 GLU B 11 12.787 25.736 30.227 1.00 0.00 H new ATOM 405 N VAL B 12 15.154 26.648 26.462 1.00 0.00 N ATOM 406 CA VAL B 12 15.870 27.601 25.612 1.00 0.00 C ATOM 407 C VAL B 12 16.473 26.823 24.432 1.00 0.00 C ATOM 408 O VAL B 12 17.057 25.757 24.626 1.00 0.00 O ATOM 409 CB VAL B 12 16.914 28.407 26.427 1.00 0.00 C ATOM 410 CG1 VAL B 12 17.968 27.558 27.158 1.00 0.00 C ATOM 411 CG2 VAL B 12 17.626 29.437 25.537 1.00 0.00 C ATOM 0 H VAL B 12 15.745 26.217 27.173 1.00 0.00 H new ATOM 0 HA VAL B 12 15.190 28.353 25.213 1.00 0.00 H new ATOM 0 HB VAL B 12 16.329 28.901 27.202 1.00 0.00 H new ATOM 0 HG11 VAL B 12 18.652 28.213 27.699 1.00 0.00 H new ATOM 0 HG12 VAL B 12 17.472 26.890 27.862 1.00 0.00 H new ATOM 0 HG13 VAL B 12 18.528 26.969 26.432 1.00 0.00 H new ATOM 0 HG21 VAL B 12 18.354 29.990 26.131 1.00 0.00 H new ATOM 0 HG22 VAL B 12 18.138 28.923 24.723 1.00 0.00 H new ATOM 0 HG23 VAL B 12 16.893 30.130 25.124 1.00 0.00 H new ATOM 421 N ARG B 13 16.324 27.359 23.211 1.00 0.00 N ATOM 422 CA ARG B 13 16.840 26.760 21.977 1.00 0.00 C ATOM 423 C ARG B 13 18.351 26.958 21.829 1.00 0.00 C ATOM 424 O ARG B 13 18.918 27.871 22.426 1.00 0.00 O ATOM 425 CB ARG B 13 16.143 27.364 20.746 1.00 0.00 C ATOM 426 CG ARG B 13 16.292 28.893 20.629 1.00 0.00 C ATOM 427 CD ARG B 13 16.227 29.316 19.163 1.00 0.00 C ATOM 428 NE ARG B 13 16.536 30.740 18.990 1.00 0.00 N ATOM 429 CZ ARG B 13 16.923 31.309 17.836 1.00 0.00 C ATOM 430 NH1 ARG B 13 17.022 30.610 16.701 1.00 0.00 N ATOM 431 NH2 ARG B 13 17.223 32.610 17.815 1.00 0.00 N ATOM 0 H ARG B 13 15.831 28.238 23.054 1.00 0.00 H new ATOM 0 HA ARG B 13 16.632 25.692 22.040 1.00 0.00 H new ATOM 0 HB2 ARG B 13 16.549 26.900 19.847 1.00 0.00 H new ATOM 0 HB3 ARG B 13 15.083 27.114 20.783 1.00 0.00 H new ATOM 0 HG2 ARG B 13 15.502 29.387 21.194 1.00 0.00 H new ATOM 0 HG3 ARG B 13 17.240 29.208 21.065 1.00 0.00 H new ATOM 0 HD2 ARG B 13 16.929 28.719 18.581 1.00 0.00 H new ATOM 0 HD3 ARG B 13 15.232 29.110 18.770 1.00 0.00 H new ATOM 0 HE ARG B 13 16.451 31.344 19.808 1.00 0.00 H new ATOM 0 HH11 ARG B 13 16.801 29.614 16.694 1.00 0.00 H new ATOM 0 HH12 ARG B 13 17.319 31.072 15.842 1.00 0.00 H new ATOM 0 HH21 ARG B 13 17.157 33.162 18.670 1.00 0.00 H new ATOM 0 HH22 ARG B 13 17.518 33.051 16.944 1.00 0.00 H new ATOM 445 N HIS B 14 18.966 26.163 20.940 1.00 0.00 N ATOM 446 CA HIS B 14 20.318 26.391 20.439 1.00 0.00 C ATOM 447 C HIS B 14 20.506 27.852 20.034 1.00 0.00 C ATOM 448 O HIS B 14 19.705 28.397 19.272 1.00 0.00 O ATOM 449 CB HIS B 14 20.601 25.490 19.232 1.00 0.00 C ATOM 450 CG HIS B 14 21.264 24.198 19.588 1.00 0.00 C ATOM 451 ND1 HIS B 14 22.566 23.873 19.314 1.00 0.00 N ATOM 452 CD2 HIS B 14 20.689 23.117 20.193 1.00 0.00 C ATOM 453 CE1 HIS B 14 22.768 22.620 19.741 1.00 0.00 C ATOM 454 NE2 HIS B 14 21.656 22.113 20.294 1.00 0.00 N ATOM 0 H HIS B 14 18.525 25.332 20.546 1.00 0.00 H new ATOM 0 HA HIS B 14 21.017 26.151 21.241 1.00 0.00 H new ATOM 0 HB2 HIS B 14 19.662 25.277 18.721 1.00 0.00 H new ATOM 0 HB3 HIS B 14 21.233 26.030 18.527 1.00 0.00 H new ATOM 0 HD1 HIS B 14 23.256 24.476 18.866 1.00 0.00 H new ATOM 0 HD2 HIS B 14 19.666 23.050 20.534 1.00 0.00 H new ATOM 0 HE1 HIS B 14 23.703 22.088 19.652 1.00 0.00 H new ATOM 462 N GLN B 15 21.582 28.445 20.559 1.00 0.00 N ATOM 463 CA GLN B 15 21.967 29.845 20.439 1.00 0.00 C ATOM 464 C GLN B 15 23.357 30.022 21.056 1.00 0.00 C ATOM 465 O GLN B 15 23.714 29.314 21.999 1.00 0.00 O ATOM 466 CB GLN B 15 20.909 30.782 21.069 1.00 0.00 C ATOM 467 CG GLN B 15 20.782 30.704 22.603 1.00 0.00 C ATOM 468 CD GLN B 15 21.884 31.460 23.352 1.00 0.00 C ATOM 469 OE1 GLN B 15 22.257 32.572 22.985 1.00 0.00 O ATOM 470 NE2 GLN B 15 22.423 30.857 24.408 1.00 0.00 N ATOM 0 H GLN B 15 22.252 27.917 21.118 1.00 0.00 H new ATOM 0 HA GLN B 15 22.014 30.128 19.387 1.00 0.00 H new ATOM 0 HB2 GLN B 15 21.149 31.809 20.794 1.00 0.00 H new ATOM 0 HB3 GLN B 15 19.938 30.553 20.630 1.00 0.00 H new ATOM 0 HG2 GLN B 15 19.813 31.105 22.899 1.00 0.00 H new ATOM 0 HG3 GLN B 15 20.800 29.658 22.907 1.00 0.00 H new ATOM 0 HE21 GLN B 15 22.094 29.934 24.691 1.00 0.00 H new ATOM 0 HE22 GLN B 15 23.165 31.318 24.935 1.00 0.00 H new ATOM 479 N LYS B 16 24.130 30.984 20.537 1.00 0.00 N ATOM 480 CA LYS B 16 25.486 31.270 20.996 1.00 0.00 C ATOM 481 C LYS B 16 25.918 32.655 20.502 1.00 0.00 C ATOM 482 O LYS B 16 26.323 32.840 19.356 1.00 0.00 O ATOM 483 CB LYS B 16 26.471 30.136 20.625 1.00 0.00 C ATOM 484 CG LYS B 16 26.418 29.644 19.165 1.00 0.00 C ATOM 485 CD LYS B 16 27.435 28.516 18.934 1.00 0.00 C ATOM 486 CE LYS B 16 27.412 28.014 17.486 1.00 0.00 C ATOM 487 NZ LYS B 16 27.927 29.019 16.542 1.00 0.00 N ATOM 0 H LYS B 16 23.823 31.591 19.777 1.00 0.00 H new ATOM 0 HA LYS B 16 25.499 31.301 22.085 1.00 0.00 H new ATOM 0 HB2 LYS B 16 27.484 30.479 20.835 1.00 0.00 H new ATOM 0 HB3 LYS B 16 26.279 29.287 21.281 1.00 0.00 H new ATOM 0 HG2 LYS B 16 25.414 29.288 18.932 1.00 0.00 H new ATOM 0 HG3 LYS B 16 26.627 30.473 18.489 1.00 0.00 H new ATOM 0 HD2 LYS B 16 28.435 28.873 19.179 1.00 0.00 H new ATOM 0 HD3 LYS B 16 27.218 27.688 19.609 1.00 0.00 H new ATOM 0 HE2 LYS B 16 28.009 27.105 17.409 1.00 0.00 H new ATOM 0 HE3 LYS B 16 26.391 27.749 17.211 1.00 0.00 H new ATOM 0 HZ1 LYS B 16 27.972 28.608 15.588 1.00 0.00 H new ATOM 0 HZ2 LYS B 16 27.294 29.844 16.534 1.00 0.00 H new ATOM 0 HZ3 LYS B 16 28.879 29.316 16.837 1.00 0.00 H new HETATM 501 N NH2 B 17 25.824 33.646 21.388 1.00 0.00 N TER 504 NH2 B 17 HETATM 505 ZN ZN A 18 21.696 20.229 21.165 1.00 0.00 ZN