USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 258 hydrogens (42 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 1 THR H1 : A 1 THR N : A 2 GLU C :(NH2R) USER MOD NoAdj-H: A 1 THR H2 : A 1 THR N : A 2 GLU C :(NH2R) USER MOD NoAdj-H: A 14 DAL H2 : A 14 DAL N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 DAL H : A 14 DAL N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 17 DAL H2 : A 17 DAL N : A 16 HIS C :(H bumps) USER MOD NoAdj-H: A 17 DAL H : A 17 DAL N : A 16 HIS C :(H bumps) USER MOD NoAdj-H: A 23 DPR H : A 23 DPR N : A 22 VAL C :(H bumps) USER MOD Single : A 1 THR N :NH3+ -162:sc= -0.0179 (180deg=-0.46) USER MOD Single : A 1 THR OG1 : rot 28:sc= 0.205 USER MOD Single : A 9 THR OG1 : rot 44:sc= 0.346! USER MOD Single : A 12 MET CE :methyl -153:sc= -0.2 (180deg=-1.5) USER MOD Single : A 15 SER OG : rot -27:sc= 0.848 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.321 F(o=-2.2,f=-0.32) USER MOD Single : A 21 GLN : amide:sc= -9.68! C(o=-9.7!,f=-13!) USER MOD Single : A 25 LYS NZ :NH3+ -140:sc= -6.15! (180deg=-11!) USER MOD Single : A 28 LYS NZ :NH3+ -161:sc= -0.0564 (180deg=-0.602) USER MOD Single : A 29 HIS : no HE2:sc= -4.67 K(o=-4.7,f=-6.7!) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 0 29.147 -9.303 5.421 1.00 0.00 N ATOM 4 N THR A 1 28.270 -6.619 7.489 1.00 0.00 N ATOM 5 CA THR A 1 29.346 -7.272 6.769 1.00 0.00 C ATOM 6 C THR A 1 29.058 -8.760 6.604 1.00 0.00 C ATOM 7 O THR A 1 28.744 -9.448 7.576 1.00 0.00 O ATOM 8 CB THR A 1 30.659 -7.085 7.533 1.00 0.00 C ATOM 9 OG1 THR A 1 30.519 -7.610 8.844 1.00 0.00 O ATOM 10 CG2 THR A 1 31.051 -5.596 7.599 1.00 0.00 C ATOM 0 H3 THR A 1 28.321 -5.592 7.332 1.00 0.00 H new ATOM 0 HA THR A 1 29.428 -6.822 5.780 1.00 0.00 H new ATOM 0 HB THR A 1 31.450 -7.619 7.006 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.849 -8.325 8.840 1.00 0.00 H new ATOM 0 HG21 THR A 1 31.987 -5.490 8.147 1.00 0.00 H new ATOM 0 HG22 THR A 1 31.176 -5.208 6.588 1.00 0.00 H new ATOM 0 HG23 THR A 1 30.267 -5.036 8.109 1.00 0.00 H new ATOM 18 N GLU A 2 25.704 -4.081 7.140 1.00 0.00 N ATOM 19 CA GLU A 2 26.257 -5.282 7.753 1.00 0.00 C ATOM 20 C GLU A 2 27.327 -5.914 6.865 1.00 0.00 C ATOM 21 O GLU A 2 27.299 -5.765 5.644 1.00 0.00 O ATOM 22 CB GLU A 2 25.127 -6.281 8.065 1.00 0.00 C ATOM 23 CG GLU A 2 24.320 -6.633 6.802 1.00 0.00 C ATOM 24 CD GLU A 2 25.192 -7.322 5.755 1.00 0.00 C ATOM 25 OE1 GLU A 2 25.741 -8.366 6.064 1.00 0.00 O ATOM 26 OE2 GLU A 2 25.297 -6.793 4.659 1.00 0.00 O ATOM 0 HA GLU A 2 26.740 -5.003 8.689 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.551 -7.190 8.492 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.462 -5.856 8.817 1.00 0.00 H new ATOM 0 HG2 GLU A 2 23.488 -7.284 7.070 1.00 0.00 H new ATOM 0 HG3 GLU A 2 23.890 -5.725 6.379 1.00 0.00 H new ATOM 33 N ILE A 3 26.610 -0.787 6.034 1.00 0.00 N ATOM 34 CA ILE A 3 25.768 -1.992 5.928 1.00 0.00 C ATOM 35 C ILE A 3 26.483 -3.197 6.520 1.00 0.00 C ATOM 36 O ILE A 3 27.704 -3.325 6.422 1.00 0.00 O ATOM 37 CB ILE A 3 25.377 -2.293 4.469 1.00 0.00 C ATOM 38 CG1 ILE A 3 24.475 -3.531 4.432 1.00 0.00 C ATOM 39 CG2 ILE A 3 26.610 -2.569 3.610 1.00 0.00 C ATOM 40 CD1 ILE A 3 24.053 -3.803 2.995 1.00 0.00 C ATOM 0 HA ILE A 3 24.856 -1.795 6.491 1.00 0.00 H new ATOM 0 HB ILE A 3 24.858 -1.421 4.072 1.00 0.00 H new ATOM 0 HG12 ILE A 3 25.005 -4.393 4.837 1.00 0.00 H new ATOM 0 HG13 ILE A 3 23.596 -3.374 5.058 1.00 0.00 H new ATOM 0 HG21 ILE A 3 26.301 -2.778 2.586 1.00 0.00 H new ATOM 0 HG22 ILE A 3 27.264 -1.697 3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 3 27.147 -3.429 4.010 1.00 0.00 H new ATOM 0 HD11 ILE A 3 23.411 -4.683 2.965 1.00 0.00 H new ATOM 0 HD12 ILE A 3 23.508 -2.943 2.607 1.00 0.00 H new ATOM 0 HD13 ILE A 3 24.938 -3.978 2.383 1.00 0.00 H new ATOM 52 N ARG A 4 27.201 2.249 5.166 1.00 0.00 N ATOM 53 CA ARG A 4 27.044 1.589 6.472 1.00 0.00 C ATOM 54 C ARG A 4 26.082 0.403 6.354 1.00 0.00 C ATOM 55 O ARG A 4 24.884 0.557 6.576 1.00 0.00 O ATOM 56 CB ARG A 4 26.456 2.552 7.531 1.00 0.00 C ATOM 57 CG ARG A 4 27.354 3.770 7.840 1.00 0.00 C ATOM 58 CD ARG A 4 28.679 3.333 8.487 1.00 0.00 C ATOM 59 NE ARG A 4 28.420 2.611 9.727 1.00 0.00 N ATOM 60 CZ ARG A 4 27.865 3.206 10.781 1.00 0.00 C ATOM 61 NH1 ARG A 4 27.589 2.510 11.849 1.00 0.00 N ATOM 62 NH2 ARG A 4 27.614 4.487 10.758 1.00 0.00 N ATOM 0 HA ARG A 4 28.037 1.262 6.781 1.00 0.00 H new ATOM 0 HB2 ARG A 4 25.486 2.908 7.185 1.00 0.00 H new ATOM 0 HB3 ARG A 4 26.282 1.998 8.454 1.00 0.00 H new ATOM 0 HG2 ARG A 4 27.559 4.317 6.920 1.00 0.00 H new ATOM 0 HG3 ARG A 4 26.828 4.453 8.507 1.00 0.00 H new ATOM 0 HD2 ARG A 4 29.237 2.699 7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 4 29.299 4.206 8.689 1.00 0.00 H new ATOM 0 HE ARG A 4 28.671 1.624 9.789 1.00 0.00 H new ATOM 0 HH11 ARG A 4 27.798 1.512 11.876 1.00 0.00 H new ATOM 0 HH12 ARG A 4 27.164 2.964 12.658 1.00 0.00 H new ATOM 0 HH21 ARG A 4 27.843 5.037 9.930 1.00 0.00 H new ATOM 0 HH22 ARG A 4 27.189 4.938 11.568 1.00 0.00 H new ATOM 76 N VAL A 5 28.219 5.064 3.444 1.00 0.00 N ATOM 77 CA VAL A 5 28.250 3.597 3.445 1.00 0.00 C ATOM 78 C VAL A 5 28.253 3.015 4.857 1.00 0.00 C ATOM 79 O VAL A 5 29.180 3.240 5.627 1.00 0.00 O ATOM 80 CB VAL A 5 29.513 3.140 2.701 1.00 0.00 C ATOM 81 CG1 VAL A 5 30.769 3.677 3.410 1.00 0.00 C ATOM 82 CG2 VAL A 5 29.558 1.616 2.664 1.00 0.00 C ATOM 0 HA VAL A 5 27.348 3.236 2.952 1.00 0.00 H new ATOM 0 HB VAL A 5 29.488 3.530 1.683 1.00 0.00 H new ATOM 0 HG11 VAL A 5 31.659 3.347 2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 5 30.739 4.766 3.427 1.00 0.00 H new ATOM 0 HG13 VAL A 5 30.800 3.299 4.432 1.00 0.00 H new ATOM 0 HG21 VAL A 5 30.454 1.291 2.136 1.00 0.00 H new ATOM 0 HG22 VAL A 5 29.576 1.228 3.682 1.00 0.00 H new ATOM 0 HG23 VAL A 5 28.676 1.238 2.147 1.00 0.00 H new HETATM 92 C7 4FU A 6 25.291 7.605 2.028 1.00 0.00 C HETATM 93 C8 4FU A 6 26.412 7.893 3.028 1.00 0.00 C HETATM 94 C9 4FU A 6 26.606 9.398 3.144 1.00 0.00 C HETATM 95 C11 4FU A 6 26.999 9.983 1.797 1.00 0.00 C HETATM 96 C12 4FU A 6 28.278 9.331 1.299 1.00 0.00 C HETATM 97 C13 4FU A 6 28.092 7.826 1.195 1.00 0.00 C HETATM 98 C14 4FU A 6 27.717 7.268 2.560 1.00 0.00 C HETATM 99 C15 4FU A 6 27.627 5.743 2.482 1.00 0.00 C HETATM 100 OAB 4FU A 6 27.073 5.191 1.532 1.00 0.00 O HETATM 101 O1 4FU A 6 24.670 8.528 1.505 1.00 0.00 O ATOM 112 N GLY A 7 25.032 6.363 1.754 1.00 0.00 N ATOM 113 CA GLY A 7 23.981 6.004 0.791 1.00 0.00 C ATOM 114 C GLY A 7 23.221 4.756 1.193 1.00 0.00 C ATOM 115 O GLY A 7 22.096 4.539 0.743 1.00 0.00 O ATOM 0 HA2 GLY A 7 23.282 6.835 0.696 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.430 5.851 -0.190 1.00 0.00 H new ATOM 119 N VAL A 8 23.836 3.931 2.024 1.00 0.00 N ATOM 120 CA VAL A 8 23.194 2.683 2.464 1.00 0.00 C ATOM 121 C VAL A 8 23.198 2.567 3.988 1.00 0.00 C ATOM 122 O VAL A 8 24.230 2.742 4.634 1.00 0.00 O ATOM 123 CB VAL A 8 23.928 1.490 1.846 1.00 0.00 C ATOM 124 CG1 VAL A 8 23.252 0.186 2.273 1.00 0.00 C ATOM 125 CG2 VAL A 8 23.893 1.605 0.321 1.00 0.00 C ATOM 0 H VAL A 8 24.767 4.091 2.409 1.00 0.00 H new ATOM 0 HA VAL A 8 22.156 2.690 2.131 1.00 0.00 H new ATOM 0 HB VAL A 8 24.962 1.488 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.779 -0.659 1.830 1.00 0.00 H new ATOM 0 HG12 VAL A 8 23.279 0.101 3.359 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.216 0.185 1.934 1.00 0.00 H new ATOM 0 HG21 VAL A 8 24.415 0.756 -0.120 1.00 0.00 H new ATOM 0 HG22 VAL A 8 22.858 1.611 -0.020 1.00 0.00 H new ATOM 0 HG23 VAL A 8 24.381 2.530 0.015 1.00 0.00 H new ATOM 135 N THR A 9 22.028 2.254 4.550 1.00 0.00 N ATOM 136 CA THR A 9 21.892 2.098 5.998 1.00 0.00 C ATOM 137 C THR A 9 22.237 0.670 6.409 1.00 0.00 C ATOM 138 O THR A 9 22.848 -0.074 5.644 1.00 0.00 O ATOM 139 CB THR A 9 20.461 2.425 6.435 1.00 0.00 C ATOM 140 OG1 THR A 9 20.354 2.277 7.844 1.00 0.00 O ATOM 141 CG2 THR A 9 19.482 1.472 5.750 1.00 0.00 C ATOM 0 H THR A 9 21.166 2.104 4.026 1.00 0.00 H new ATOM 0 HA THR A 9 22.581 2.788 6.485 1.00 0.00 H new ATOM 0 HB THR A 9 20.223 3.451 6.154 1.00 0.00 H new ATOM 0 HG1 THR A 9 21.135 2.682 8.276 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.465 1.708 6.063 1.00 0.00 H new ATOM 0 HG22 THR A 9 19.563 1.582 4.669 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.719 0.445 6.029 1.00 0.00 H new ATOM 149 N ILE A 10 21.854 0.297 7.623 1.00 0.00 N ATOM 150 CA ILE A 10 22.152 -1.038 8.131 1.00 0.00 C ATOM 151 C ILE A 10 21.534 -2.131 7.256 1.00 0.00 C ATOM 152 O ILE A 10 22.221 -3.087 6.887 1.00 0.00 O ATOM 153 CB ILE A 10 21.627 -1.167 9.564 1.00 0.00 C ATOM 154 CG1 ILE A 10 22.367 -0.162 10.457 1.00 0.00 C ATOM 155 CG2 ILE A 10 21.864 -2.597 10.067 1.00 0.00 C ATOM 156 CD1 ILE A 10 21.803 -0.204 11.880 1.00 0.00 C ATOM 0 H ILE A 10 21.340 0.894 8.271 1.00 0.00 H new ATOM 0 HA ILE A 10 23.234 -1.171 8.113 1.00 0.00 H new ATOM 0 HB ILE A 10 20.558 -0.956 9.592 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.432 -0.394 10.473 1.00 0.00 H new ATOM 0 HG13 ILE A 10 22.266 0.843 10.047 1.00 0.00 H new ATOM 0 HG21 ILE A 10 21.491 -2.690 11.087 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.338 -3.301 9.422 1.00 0.00 H new ATOM 0 HG23 ILE A 10 22.932 -2.817 10.050 1.00 0.00 H new ATOM 0 HD11 ILE A 10 22.336 0.513 12.504 1.00 0.00 H new ATOM 0 HD12 ILE A 10 20.743 0.050 11.859 1.00 0.00 H new ATOM 0 HD13 ILE A 10 21.928 -1.206 12.291 1.00 0.00 H new ATOM 168 N ARG A 11 20.241 -2.005 6.942 1.00 0.00 N ATOM 169 CA ARG A 11 19.563 -2.986 6.139 1.00 0.00 C ATOM 170 C ARG A 11 18.280 -2.425 5.513 1.00 0.00 C ATOM 171 O ARG A 11 17.424 -1.885 6.213 1.00 0.00 O ATOM 172 CB ARG A 11 19.231 -4.166 7.042 1.00 0.00 C ATOM 173 CG ARG A 11 18.481 -5.259 6.291 1.00 0.00 C ATOM 174 CD ARG A 11 19.328 -5.745 5.114 1.00 0.00 C ATOM 175 NE ARG A 11 18.711 -6.899 4.492 1.00 0.00 N ATOM 176 CZ ARG A 11 18.603 -8.029 5.173 1.00 0.00 C ATOM 177 NH1 ARG A 11 18.009 -9.064 4.649 1.00 0.00 N ATOM 178 NH2 ARG A 11 19.112 -8.094 6.374 1.00 0.00 N ATOM 0 H ARG A 11 19.655 -1.225 7.240 1.00 0.00 H new ATOM 0 HA ARG A 11 20.209 -3.289 5.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 20.151 -4.576 7.457 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.628 -3.822 7.882 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.261 -6.090 6.961 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.525 -4.877 5.932 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.439 -4.945 4.382 1.00 0.00 H new ATOM 0 HD3 ARG A 11 20.329 -6.002 5.460 1.00 0.00 H new ATOM 0 HE ARG A 11 18.362 -6.841 3.535 1.00 0.00 H new ATOM 0 HH11 ARG A 11 17.623 -9.007 3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.930 -9.931 5.181 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.583 -7.282 6.773 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.038 -8.957 6.913 1.00 0.00 H new ATOM 192 N MET A 12 18.142 -2.582 4.194 1.00 0.00 N ATOM 193 CA MET A 12 16.944 -2.115 3.493 1.00 0.00 C ATOM 194 C MET A 12 16.941 -2.604 2.042 1.00 0.00 C ATOM 195 O MET A 12 17.974 -3.001 1.511 1.00 0.00 O ATOM 196 CB MET A 12 16.868 -0.585 3.513 1.00 0.00 C ATOM 197 CG MET A 12 18.077 0.015 2.790 1.00 0.00 C ATOM 198 SD MET A 12 17.958 1.821 2.833 1.00 0.00 S ATOM 199 CE MET A 12 19.478 2.172 1.918 1.00 0.00 C ATOM 0 H MET A 12 18.838 -3.025 3.595 1.00 0.00 H new ATOM 0 HA MET A 12 16.075 -2.523 4.010 1.00 0.00 H new ATOM 0 HB2 MET A 12 15.947 -0.253 3.033 1.00 0.00 H new ATOM 0 HB3 MET A 12 16.837 -0.229 4.543 1.00 0.00 H new ATOM 0 HG2 MET A 12 19.001 -0.312 3.267 1.00 0.00 H new ATOM 0 HG3 MET A 12 18.110 -0.335 1.758 1.00 0.00 H new ATOM 0 HE1 MET A 12 19.865 3.147 2.215 1.00 0.00 H new ATOM 0 HE2 MET A 12 20.220 1.405 2.138 1.00 0.00 H new ATOM 0 HE3 MET A 12 19.266 2.176 0.849 1.00 0.00 H new ATOM 209 N ARG A 13 15.779 -2.549 1.398 1.00 0.00 N ATOM 210 CA ARG A 13 15.675 -2.967 0.001 1.00 0.00 C ATOM 211 C ARG A 13 16.278 -4.351 -0.199 1.00 0.00 C ATOM 212 O ARG A 13 15.839 -5.335 0.396 1.00 0.00 O ATOM 213 CB ARG A 13 16.422 -1.971 -0.898 1.00 0.00 C ATOM 214 CG ARG A 13 15.925 -0.529 -0.725 1.00 0.00 C ATOM 215 CD ARG A 13 14.442 -0.361 -1.113 1.00 0.00 C ATOM 216 NE ARG A 13 13.549 -1.102 -0.225 1.00 0.00 N ATOM 217 CZ ARG A 13 13.461 -0.819 1.072 1.00 0.00 C ATOM 218 NH1 ARG A 13 12.701 -1.547 1.845 1.00 0.00 N ATOM 219 NH2 ARG A 13 14.109 0.196 1.571 1.00 0.00 N ATOM 0 H ARG A 13 14.906 -2.224 1.813 1.00 0.00 H new ATOM 0 HA ARG A 13 14.618 -2.995 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 13 17.488 -2.013 -0.673 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.304 -2.269 -1.940 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.062 -0.224 0.312 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.534 0.137 -1.336 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.180 0.697 -1.088 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.296 -0.702 -2.138 1.00 0.00 H new ATOM 0 HE ARG A 13 12.979 -1.855 -0.609 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.177 -2.330 1.454 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.631 -1.333 2.840 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.688 0.779 0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.037 0.408 2.566 1.00 0.00 H new HETATM 233 N DAL A 14 17.274 -4.404 -1.064 1.00 0.00 N HETATM 234 CA DAL A 14 17.945 -5.660 -1.389 1.00 0.00 C HETATM 235 CB DAL A 14 17.043 -6.512 -2.285 1.00 0.00 C HETATM 236 C DAL A 14 18.285 -6.434 -0.131 1.00 0.00 C HETATM 237 O DAL A 14 18.550 -5.858 0.923 1.00 0.00 O HETATM 0 HB3 DAL A 14 16.110 -6.726 -1.764 1.00 0.00 H new HETATM 0 HB2 DAL A 14 16.828 -5.970 -3.206 1.00 0.00 H new HETATM 0 HB1 DAL A 14 17.548 -7.448 -2.525 1.00 0.00 H new HETATM 0 HA DAL A 14 18.871 -5.427 -1.914 1.00 0.00 H new ATOM 243 N SER A 15 18.269 -7.753 -0.262 1.00 0.00 N ATOM 244 CA SER A 15 18.572 -8.653 0.843 1.00 0.00 C ATOM 245 C SER A 15 19.794 -9.492 0.509 1.00 0.00 C ATOM 246 O SER A 15 20.301 -10.237 1.349 1.00 0.00 O ATOM 247 CB SER A 15 17.379 -9.571 1.107 1.00 0.00 C ATOM 248 OG SER A 15 17.686 -10.443 2.187 1.00 0.00 O ATOM 0 H SER A 15 18.046 -8.229 -1.136 1.00 0.00 H new ATOM 0 HA SER A 15 18.776 -8.060 1.735 1.00 0.00 H new ATOM 0 HB2 SER A 15 16.495 -8.979 1.343 1.00 0.00 H new ATOM 0 HB3 SER A 15 17.146 -10.149 0.213 1.00 0.00 H new ATOM 0 HG SER A 15 18.656 -10.578 2.233 1.00 0.00 H new ATOM 254 N HIS A 16 20.260 -9.370 -0.732 1.00 0.00 N ATOM 255 CA HIS A 16 21.426 -10.129 -1.189 1.00 0.00 C ATOM 256 C HIS A 16 22.350 -9.277 -2.056 1.00 0.00 C ATOM 257 O HIS A 16 23.179 -9.816 -2.785 1.00 0.00 O ATOM 258 CB HIS A 16 20.968 -11.355 -1.982 1.00 0.00 C ATOM 259 CG HIS A 16 20.151 -10.916 -3.165 1.00 0.00 C ATOM 260 ND1 HIS A 16 19.774 -9.673 -3.610 1.00 0.00 N flip ATOM 261 CD2 HIS A 16 19.608 -11.819 -4.064 1.00 0.00 C flip ATOM 262 CE1 HIS A 16 19.009 -9.801 -4.766 1.00 0.00 C flip ATOM 263 NE2 HIS A 16 18.940 -11.115 -4.996 1.00 0.00 N flip ATOM 0 H HIS A 16 19.852 -8.757 -1.437 1.00 0.00 H new ATOM 0 HA HIS A 16 21.985 -10.442 -0.307 1.00 0.00 H new ATOM 0 HB2 HIS A 16 21.833 -11.927 -2.317 1.00 0.00 H new ATOM 0 HB3 HIS A 16 20.378 -12.013 -1.344 1.00 0.00 H new ATOM 0 HD2 HIS A 16 19.704 -12.894 -4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 16 18.566 -9.008 -5.351 1.00 0.00 H new ATOM 0 HE2 HIS A 16 18.442 -11.533 -5.782 1.00 0.00 H new HETATM 271 N DAL A 17 22.205 -7.953 -1.966 1.00 0.00 N HETATM 272 CA DAL A 17 23.049 -7.032 -2.740 1.00 0.00 C HETATM 273 CB DAL A 17 24.541 -7.301 -2.466 1.00 0.00 C HETATM 274 C DAL A 17 22.702 -5.587 -2.397 1.00 0.00 C HETATM 275 O DAL A 17 21.531 -5.209 -2.380 1.00 0.00 O HETATM 0 HB3 DAL A 17 24.747 -7.160 -1.405 1.00 0.00 H new HETATM 0 HB2 DAL A 17 24.784 -8.325 -2.750 1.00 0.00 H new HETATM 0 HB1 DAL A 17 25.149 -6.609 -3.049 1.00 0.00 H new HETATM 0 HA DAL A 17 22.859 -7.199 -3.800 1.00 0.00 H new ATOM 281 N PHE A 18 23.724 -4.781 -2.141 1.00 0.00 N ATOM 282 CA PHE A 18 23.519 -3.367 -1.819 1.00 0.00 C ATOM 283 C PHE A 18 24.580 -2.529 -2.507 1.00 0.00 C ATOM 284 O PHE A 18 25.769 -2.759 -2.307 1.00 0.00 O ATOM 285 CB PHE A 18 23.653 -3.111 -0.312 1.00 0.00 C ATOM 286 CG PHE A 18 22.689 -3.962 0.485 1.00 0.00 C ATOM 287 CD1 PHE A 18 22.846 -5.351 0.517 1.00 0.00 C ATOM 288 CD2 PHE A 18 21.642 -3.365 1.192 1.00 0.00 C ATOM 289 CE1 PHE A 18 21.963 -6.139 1.255 1.00 0.00 C ATOM 290 CE2 PHE A 18 20.761 -4.154 1.932 1.00 0.00 C ATOM 291 CZ PHE A 18 20.922 -5.540 1.963 1.00 0.00 C ATOM 0 H PHE A 18 24.700 -5.076 -2.149 1.00 0.00 H new ATOM 0 HA PHE A 18 22.516 -3.101 -2.153 1.00 0.00 H new ATOM 0 HB2 PHE A 18 24.674 -3.324 0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 18 23.467 -2.057 -0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 18 23.653 -5.815 -0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 18 21.515 -2.293 1.166 1.00 0.00 H new ATOM 0 HE1 PHE A 18 22.086 -7.212 1.278 1.00 0.00 H new ATOM 0 HE2 PHE A 18 19.954 -3.692 2.481 1.00 0.00 H new ATOM 0 HZ PHE A 18 20.239 -6.149 2.536 1.00 0.00 H new ATOM 301 N TRP A 19 24.159 -1.530 -3.278 1.00 0.00 N ATOM 302 CA TRP A 19 25.110 -0.652 -3.961 1.00 0.00 C ATOM 303 C TRP A 19 25.329 0.620 -3.184 1.00 0.00 C ATOM 304 O TRP A 19 24.417 1.144 -2.546 1.00 0.00 O ATOM 305 CB TRP A 19 24.618 -0.288 -5.351 1.00 0.00 C ATOM 306 CG TRP A 19 24.555 -1.508 -6.191 1.00 0.00 C ATOM 307 CD1 TRP A 19 23.776 -2.585 -5.947 1.00 0.00 C ATOM 308 CD2 TRP A 19 25.305 -1.799 -7.403 1.00 0.00 C ATOM 309 NE1 TRP A 19 23.982 -3.514 -6.952 1.00 0.00 N ATOM 310 CE2 TRP A 19 24.916 -3.075 -7.873 1.00 0.00 C ATOM 311 CE3 TRP A 19 26.271 -1.078 -8.142 1.00 0.00 C ATOM 312 CZ2 TRP A 19 25.461 -3.624 -9.032 1.00 0.00 C ATOM 313 CZ3 TRP A 19 26.820 -1.634 -9.309 1.00 0.00 C ATOM 314 CH2 TRP A 19 26.413 -2.901 -9.754 1.00 0.00 C ATOM 0 H TRP A 19 23.178 -1.308 -3.446 1.00 0.00 H new ATOM 0 HA TRP A 19 26.049 -1.201 -4.037 1.00 0.00 H new ATOM 0 HB2 TRP A 19 23.633 0.175 -5.290 1.00 0.00 H new ATOM 0 HB3 TRP A 19 25.286 0.444 -5.804 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.105 -2.701 -5.109 1.00 0.00 H new ATOM 0 HE1 TRP A 19 23.503 -4.413 -7.007 1.00 0.00 H new ATOM 0 HE3 TRP A 19 26.587 -0.100 -7.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 25.149 -4.601 -9.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 27.561 -1.082 -9.868 1.00 0.00 H new ATOM 0 HH2 TRP A 19 26.836 -3.318 -10.656 1.00 0.00 H new ATOM 325 N VAL A 20 26.559 1.108 -3.241 1.00 0.00 N ATOM 326 CA VAL A 20 26.909 2.321 -2.533 1.00 0.00 C ATOM 327 C VAL A 20 28.040 3.030 -3.255 1.00 0.00 C ATOM 328 O VAL A 20 28.598 2.476 -4.196 1.00 0.00 O ATOM 329 CB VAL A 20 27.330 1.973 -1.107 1.00 0.00 C ATOM 330 CG1 VAL A 20 28.573 1.077 -1.139 1.00 0.00 C ATOM 331 CG2 VAL A 20 27.620 3.257 -0.323 1.00 0.00 C ATOM 0 H VAL A 20 27.323 0.684 -3.767 1.00 0.00 H new ATOM 0 HA VAL A 20 26.045 2.985 -2.499 1.00 0.00 H new ATOM 0 HB VAL A 20 26.521 1.436 -0.612 1.00 0.00 H new ATOM 0 HG11 VAL A 20 28.870 0.831 -0.120 1.00 0.00 H new ATOM 0 HG12 VAL A 20 28.346 0.160 -1.682 1.00 0.00 H new ATOM 0 HG13 VAL A 20 29.387 1.602 -1.638 1.00 0.00 H new ATOM 0 HG21 VAL A 20 27.920 3.003 0.694 1.00 0.00 H new ATOM 0 HG22 VAL A 20 28.424 3.808 -0.811 1.00 0.00 H new ATOM 0 HG23 VAL A 20 26.723 3.875 -0.293 1.00 0.00 H new ATOM 341 N GLN A 21 28.335 4.253 -2.793 1.00 0.00 N ATOM 342 CA GLN A 21 29.380 5.133 -3.327 1.00 0.00 C ATOM 343 C GLN A 21 28.810 6.447 -3.859 1.00 0.00 C ATOM 344 O GLN A 21 29.261 7.522 -3.462 1.00 0.00 O ATOM 345 CB GLN A 21 30.306 4.457 -4.348 1.00 0.00 C ATOM 346 CG GLN A 21 31.182 3.412 -3.621 1.00 0.00 C ATOM 347 CD GLN A 21 32.119 2.724 -4.599 1.00 0.00 C ATOM 348 OE1 GLN A 21 31.671 2.083 -5.540 1.00 0.00 O ATOM 349 NE2 GLN A 21 33.409 2.822 -4.429 1.00 0.00 N ATOM 0 H GLN A 21 27.834 4.670 -2.009 1.00 0.00 H new ATOM 0 HA GLN A 21 30.014 5.370 -2.473 1.00 0.00 H new ATOM 0 HB2 GLN A 21 29.717 3.976 -5.129 1.00 0.00 H new ATOM 0 HB3 GLN A 21 30.935 5.201 -4.836 1.00 0.00 H new ATOM 0 HG2 GLN A 21 31.761 3.898 -2.836 1.00 0.00 H new ATOM 0 HG3 GLN A 21 30.546 2.671 -3.136 1.00 0.00 H new ATOM 0 HE21 GLN A 21 33.781 3.357 -3.644 1.00 0.00 H new ATOM 0 HE22 GLN A 21 34.046 2.364 -5.081 1.00 0.00 H new ATOM 358 N VAL A 22 27.814 6.379 -4.733 1.00 0.00 N ATOM 359 CA VAL A 22 27.194 7.591 -5.277 1.00 0.00 C ATOM 360 C VAL A 22 25.697 7.361 -5.559 1.00 0.00 C ATOM 361 O VAL A 22 25.314 7.013 -6.672 1.00 0.00 O ATOM 362 CB VAL A 22 27.955 8.047 -6.547 1.00 0.00 C ATOM 363 CG1 VAL A 22 29.388 8.437 -6.163 1.00 0.00 C ATOM 364 CG2 VAL A 22 28.032 6.890 -7.550 1.00 0.00 C ATOM 0 H VAL A 22 27.417 5.506 -5.081 1.00 0.00 H new ATOM 0 HA VAL A 22 27.261 8.389 -4.537 1.00 0.00 H new ATOM 0 HB VAL A 22 27.430 8.893 -6.990 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.928 8.759 -7.053 1.00 0.00 H new ATOM 0 HG12 VAL A 22 29.362 9.252 -5.440 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.893 7.577 -5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 22 28.568 7.216 -8.441 1.00 0.00 H new ATOM 0 HG22 VAL A 22 28.559 6.050 -7.097 1.00 0.00 H new ATOM 0 HG23 VAL A 22 27.024 6.580 -7.826 1.00 0.00 H new HETATM 374 N DPR A 23 24.838 7.530 -4.577 1.00 0.00 N HETATM 375 CA DPR A 23 23.370 7.313 -4.752 1.00 0.00 C HETATM 376 CB DPR A 23 22.771 8.078 -3.577 1.00 0.00 C HETATM 377 CG DPR A 23 23.779 7.907 -2.499 1.00 0.00 C HETATM 378 CD DPR A 23 25.146 7.951 -3.193 1.00 0.00 C HETATM 379 C DPR A 23 23.005 5.828 -4.689 1.00 0.00 C HETATM 380 O DPR A 23 23.037 5.212 -3.623 1.00 0.00 O HETATM 0 HG3 DPR A 23 23.693 8.698 -1.754 1.00 0.00 H new HETATM 0 HG2 DPR A 23 23.636 6.961 -1.977 1.00 0.00 H new HETATM 0 HD3 DPR A 23 25.860 7.279 -2.718 1.00 0.00 H new HETATM 0 HD2 DPR A 23 25.580 8.950 -3.164 1.00 0.00 H new HETATM 0 HB3 DPR A 23 22.618 9.130 -3.819 1.00 0.00 H new HETATM 0 HB2 DPR A 23 21.801 7.673 -3.287 1.00 0.00 H new HETATM 0 HA DPR A 23 23.004 7.650 -5.722 1.00 0.00 H new HETATM 388 CAA 4G6 A 24 21.545 3.607 -7.233 1.00 0.00 C HETATM 389 CAF 4G6 A 24 22.312 3.855 -5.933 1.00 0.00 C HETATM 390 CAB 4G6 A 24 21.429 3.435 -4.756 1.00 0.00 C HETATM 391 NAD 4G6 A 24 22.676 5.276 -5.830 1.00 0.00 N HETATM 392 CAE 4G6 A 24 23.575 2.990 -5.945 1.00 0.00 C HETATM 393 NAC 4G6 A 24 24.591 3.582 -6.826 1.00 0.00 N ATOM 404 N LYS A 25 27.583 2.975 -8.530 1.00 0.00 N ATOM 405 CA LYS A 25 26.253 3.573 -8.557 1.00 0.00 C ATOM 406 C LYS A 25 25.253 2.840 -7.672 1.00 0.00 C ATOM 407 O LYS A 25 25.063 1.632 -7.781 1.00 0.00 O ATOM 408 CB LYS A 25 25.724 3.624 -10.003 1.00 0.00 C ATOM 409 CG LYS A 25 24.308 4.252 -10.057 1.00 0.00 C ATOM 410 CD LYS A 25 24.257 5.689 -9.470 1.00 0.00 C ATOM 411 CE LYS A 25 25.142 6.707 -10.230 1.00 0.00 C ATOM 412 NZ LYS A 25 26.591 6.342 -10.233 1.00 0.00 N ATOM 0 HA LYS A 25 26.356 4.582 -8.158 1.00 0.00 H new ATOM 0 HB2 LYS A 25 26.407 4.205 -10.623 1.00 0.00 H new ATOM 0 HB3 LYS A 25 25.695 2.617 -10.419 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.967 4.276 -11.092 1.00 0.00 H new ATOM 0 HG3 LYS A 25 23.614 3.616 -9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 25 23.225 6.039 -9.481 1.00 0.00 H new ATOM 0 HD3 LYS A 25 24.571 5.656 -8.427 1.00 0.00 H new ATOM 0 HE2 LYS A 25 24.792 6.785 -11.259 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.023 7.691 -9.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 27.165 7.199 -10.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 26.782 5.674 -9.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 26.835 5.898 -11.141 1.00 0.00 H new ATOM 426 N GLU A 26 29.894 1.048 -6.739 1.00 0.00 N ATOM 427 CA GLU A 26 29.691 2.288 -7.531 1.00 0.00 C ATOM 428 C GLU A 26 28.275 2.860 -7.394 1.00 0.00 C ATOM 429 O GLU A 26 27.845 3.247 -6.306 1.00 0.00 O ATOM 430 CB GLU A 26 30.003 2.086 -9.033 1.00 0.00 C ATOM 431 CG GLU A 26 31.423 1.532 -9.262 1.00 0.00 C ATOM 432 CD GLU A 26 32.504 2.502 -8.776 1.00 0.00 C ATOM 433 OE1 GLU A 26 32.546 2.788 -7.595 1.00 0.00 O ATOM 434 OE2 GLU A 26 33.279 2.945 -9.607 1.00 0.00 O ATOM 0 HA GLU A 26 30.398 3.003 -7.111 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.273 1.401 -9.465 1.00 0.00 H new ATOM 0 HB3 GLU A 26 29.897 3.037 -9.556 1.00 0.00 H new ATOM 0 HG2 GLU A 26 31.529 0.581 -8.741 1.00 0.00 H new ATOM 0 HG3 GLU A 26 31.567 1.332 -10.324 1.00 0.00 H new ATOM 441 N PHE A 27 30.968 -1.153 -5.379 1.00 0.00 N ATOM 442 CA PHE A 27 29.881 -1.395 -6.323 1.00 0.00 C ATOM 443 C PHE A 27 29.578 -0.174 -7.209 1.00 0.00 C ATOM 444 O PHE A 27 29.097 -0.358 -8.316 1.00 0.00 O ATOM 445 CB PHE A 27 28.630 -1.893 -5.598 1.00 0.00 C ATOM 446 CG PHE A 27 28.878 -3.208 -4.848 1.00 0.00 C ATOM 447 CD1 PHE A 27 27.813 -3.762 -4.136 1.00 0.00 C ATOM 448 CD2 PHE A 27 30.135 -3.863 -4.821 1.00 0.00 C ATOM 449 CE1 PHE A 27 27.974 -4.940 -3.412 1.00 0.00 C ATOM 450 CE2 PHE A 27 30.285 -5.048 -4.098 1.00 0.00 C ATOM 451 CZ PHE A 27 29.207 -5.582 -3.397 1.00 0.00 C ATOM 0 HA PHE A 27 30.217 -2.181 -6.999 1.00 0.00 H new ATOM 0 HB2 PHE A 27 28.294 -1.133 -4.893 1.00 0.00 H new ATOM 0 HB3 PHE A 27 27.826 -2.035 -6.320 1.00 0.00 H new ATOM 0 HD1 PHE A 27 26.851 -3.270 -4.147 1.00 0.00 H new ATOM 0 HD2 PHE A 27 30.974 -3.447 -5.358 1.00 0.00 H new ATOM 0 HE1 PHE A 27 27.142 -5.355 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 27 31.240 -5.552 -4.082 1.00 0.00 H new ATOM 0 HZ PHE A 27 29.329 -6.499 -2.839 1.00 0.00 H new ATOM 461 N LYS A 28 32.257 -1.431 -2.578 1.00 0.00 N ATOM 462 CA LYS A 28 32.150 -0.298 -3.489 1.00 0.00 C ATOM 463 C LYS A 28 30.874 -0.363 -4.327 1.00 0.00 C ATOM 464 O LYS A 28 29.861 0.268 -4.015 1.00 0.00 O ATOM 465 CB LYS A 28 33.383 -0.306 -4.405 1.00 0.00 C ATOM 466 CG LYS A 28 34.645 -0.158 -3.551 1.00 0.00 C ATOM 467 CD LYS A 28 35.879 -0.159 -4.456 1.00 0.00 C ATOM 468 CE LYS A 28 37.140 -0.035 -3.600 1.00 0.00 C ATOM 469 NZ LYS A 28 37.103 1.248 -2.841 1.00 0.00 N ATOM 0 HA LYS A 28 32.104 0.623 -2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 28 33.422 -1.234 -4.975 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.320 0.508 -5.127 1.00 0.00 H new ATOM 0 HG2 LYS A 28 34.602 0.768 -2.978 1.00 0.00 H new ATOM 0 HG3 LYS A 28 34.708 -0.975 -2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 28 35.913 -1.078 -5.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 35.824 0.668 -5.164 1.00 0.00 H new ATOM 0 HE2 LYS A 28 37.208 -0.876 -2.910 1.00 0.00 H new ATOM 0 HE3 LYS A 28 38.027 -0.070 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 38.063 1.491 -2.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.741 2.005 -3.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 36.480 1.145 -2.015 1.00 0.00 H new ATOM 483 N HIS A 29 32.342 -2.760 0.046 1.00 0.00 N ATOM 484 CA HIS A 29 31.502 -3.172 -1.080 1.00 0.00 C ATOM 485 C HIS A 29 31.197 -1.988 -1.995 1.00 0.00 C ATOM 486 O HIS A 29 30.042 -1.601 -2.173 1.00 0.00 O ATOM 487 CB HIS A 29 30.208 -3.788 -0.546 1.00 0.00 C ATOM 488 CG HIS A 29 29.490 -2.795 0.317 1.00 0.00 C ATOM 489 ND1 HIS A 29 30.068 -2.272 1.458 1.00 0.00 N ATOM 490 CD2 HIS A 29 28.231 -2.250 0.245 1.00 0.00 C ATOM 491 CE1 HIS A 29 29.171 -1.452 2.023 1.00 0.00 C ATOM 492 NE2 HIS A 29 28.034 -1.399 1.325 1.00 0.00 N ATOM 0 HA HIS A 29 32.038 -3.915 -1.670 1.00 0.00 H new ATOM 0 HB2 HIS A 29 29.569 -4.091 -1.376 1.00 0.00 H new ATOM 0 HB3 HIS A 29 30.432 -4.687 0.028 1.00 0.00 H new ATOM 0 HD1 HIS A 29 31.005 -2.473 1.806 1.00 0.00 H new ATOM 0 HD2 HIS A 29 27.507 -2.452 -0.531 1.00 0.00 H new ATOM 0 HE1 HIS A 29 29.347 -0.900 2.934 1.00 0.00 H new HETATM 500 C ACE A 30 33.369 -3.499 0.463 1.00 0.00 C HETATM 501 O ACE A 30 33.682 -4.569 -0.062 1.00 0.00 O HETATM 502 CH3 ACE A 30 34.156 -2.953 1.649 1.00 0.00 C HETATM 0 H1 ACE A 30 34.576 -1.981 1.391 1.00 0.00 H new HETATM 0 H2 ACE A 30 33.493 -2.845 2.507 1.00 0.00 H new HETATM 0 H3 ACE A 30 34.963 -3.642 1.898 1.00 0.00 H new TER 506 ACE A 30