USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=7 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 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 Set 1.1: A 15 SER OG : rot 180:sc= -0.0108 USER MOD Set 1.2: A 16 HIS : no HD1:sc= -4.71! C(o=-4.7!,f=-5.1!) USER MOD Single : A 1 THR N :NH3+ 149:sc= -0.0963 (180deg=-0.104) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0106 USER MOD Single : A 9 THR OG1 : rot -12:sc= 1.15 USER MOD Single : A 12 MET CE :methyl -154:sc= -0.384 (180deg=-2.19!) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -140:sc= -3.95! (180deg=-7.1!) USER MOD Single : A 29 HIS : no HE2:sc= -16.5! C(o=-16!,f=-26!) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 0 25.291 -3.554 10.983 1.00 0.00 N ATOM 4 N THR A 1 27.090 -1.945 9.019 1.00 0.00 N ATOM 5 CA THR A 1 27.324 -3.228 9.661 1.00 0.00 C ATOM 6 C THR A 1 26.002 -3.930 9.954 1.00 0.00 C ATOM 7 O THR A 1 25.604 -4.844 9.232 1.00 0.00 O ATOM 8 CB THR A 1 28.097 -3.026 10.966 1.00 0.00 C ATOM 9 OG1 THR A 1 29.346 -2.409 10.683 1.00 0.00 O ATOM 10 CG2 THR A 1 28.334 -4.380 11.636 1.00 0.00 C ATOM 0 H3 THR A 1 27.845 -1.281 9.285 1.00 0.00 H new ATOM 0 HA THR A 1 27.910 -3.850 8.984 1.00 0.00 H new ATOM 0 HB THR A 1 27.520 -2.389 11.636 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.842 -2.277 11.518 1.00 0.00 H new ATOM 0 HG21 THR A 1 28.885 -4.235 12.565 1.00 0.00 H new ATOM 0 HG22 THR A 1 27.375 -4.852 11.852 1.00 0.00 H new ATOM 0 HG23 THR A 1 28.911 -5.020 10.969 1.00 0.00 H new ATOM 18 N GLU A 2 25.858 -0.506 5.902 1.00 0.00 N ATOM 19 CA GLU A 2 26.532 -0.458 7.190 1.00 0.00 C ATOM 20 C GLU A 2 26.750 -1.865 7.736 1.00 0.00 C ATOM 21 O GLU A 2 26.612 -2.853 7.014 1.00 0.00 O ATOM 22 CB GLU A 2 25.702 0.352 8.191 1.00 0.00 C ATOM 23 CG GLU A 2 25.435 1.780 7.676 1.00 0.00 C ATOM 24 CD GLU A 2 26.730 2.574 7.483 1.00 0.00 C ATOM 25 OE1 GLU A 2 27.543 2.181 6.665 1.00 0.00 O ATOM 26 OE2 GLU A 2 26.890 3.573 8.166 1.00 0.00 O ATOM 0 HA GLU A 2 27.501 0.022 7.049 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.754 -0.154 8.373 1.00 0.00 H new ATOM 0 HB3 GLU A 2 26.226 0.400 9.146 1.00 0.00 H new ATOM 0 HG2 GLU A 2 24.897 1.729 6.729 1.00 0.00 H new ATOM 0 HG3 GLU A 2 24.790 2.305 8.381 1.00 0.00 H new ATOM 33 N ILE A 3 25.899 0.267 2.816 1.00 0.00 N ATOM 34 CA ILE A 3 25.676 -0.993 3.525 1.00 0.00 C ATOM 35 C ILE A 3 26.473 -1.003 4.827 1.00 0.00 C ATOM 36 O ILE A 3 27.622 -1.442 4.860 1.00 0.00 O ATOM 37 CB ILE A 3 26.081 -2.178 2.623 1.00 0.00 C ATOM 38 CG1 ILE A 3 25.883 -3.508 3.379 1.00 0.00 C ATOM 39 CG2 ILE A 3 27.550 -2.044 2.166 1.00 0.00 C ATOM 40 CD1 ILE A 3 24.413 -3.681 3.778 1.00 0.00 C ATOM 0 HA ILE A 3 24.618 -1.091 3.769 1.00 0.00 H new ATOM 0 HB ILE A 3 25.444 -2.169 1.738 1.00 0.00 H new ATOM 0 HG12 ILE A 3 26.196 -4.341 2.750 1.00 0.00 H new ATOM 0 HG13 ILE A 3 26.513 -3.525 4.269 1.00 0.00 H new ATOM 0 HG21 ILE A 3 27.812 -2.891 1.532 1.00 0.00 H new ATOM 0 HG22 ILE A 3 27.673 -1.118 1.605 1.00 0.00 H new ATOM 0 HG23 ILE A 3 28.203 -2.029 3.039 1.00 0.00 H new ATOM 0 HD11 ILE A 3 24.289 -4.624 4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 3 24.112 -2.857 4.425 1.00 0.00 H new ATOM 0 HD13 ILE A 3 23.791 -3.685 2.883 1.00 0.00 H new ATOM 52 N ARG A 4 24.173 3.298 1.785 1.00 0.00 N ATOM 53 CA ARG A 4 25.370 2.497 2.032 1.00 0.00 C ATOM 54 C ARG A 4 24.984 1.234 2.794 1.00 0.00 C ATOM 55 O ARG A 4 23.894 1.142 3.359 1.00 0.00 O ATOM 56 CB ARG A 4 26.406 3.249 2.902 1.00 0.00 C ATOM 57 CG ARG A 4 27.089 4.459 2.221 1.00 0.00 C ATOM 58 CD ARG A 4 26.118 5.557 1.761 1.00 0.00 C ATOM 59 NE ARG A 4 25.243 5.096 0.699 1.00 0.00 N ATOM 60 CZ ARG A 4 25.723 4.688 -0.476 1.00 0.00 C ATOM 61 NH1 ARG A 4 24.908 4.240 -1.392 1.00 0.00 N ATOM 62 NH2 ARG A 4 27.000 4.762 -0.726 1.00 0.00 N ATOM 0 HA ARG A 4 25.809 2.273 1.060 1.00 0.00 H new ATOM 0 HB2 ARG A 4 25.911 3.596 3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 4 27.178 2.543 3.210 1.00 0.00 H new ATOM 0 HG2 ARG A 4 27.808 4.894 2.915 1.00 0.00 H new ATOM 0 HG3 ARG A 4 27.653 4.105 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 4 25.517 5.888 2.608 1.00 0.00 H new ATOM 0 HD3 ARG A 4 26.685 6.421 1.415 1.00 0.00 H new ATOM 0 HE ARG A 4 24.235 5.084 0.855 1.00 0.00 H new ATOM 0 HH11 ARG A 4 23.905 4.202 -1.208 1.00 0.00 H new ATOM 0 HH12 ARG A 4 25.274 3.928 -2.291 1.00 0.00 H new ATOM 0 HH21 ARG A 4 27.637 5.133 -0.021 1.00 0.00 H new ATOM 0 HH22 ARG A 4 27.362 4.449 -1.626 1.00 0.00 H new ATOM 76 N VAL A 5 22.493 5.320 -0.186 1.00 0.00 N ATOM 77 CA VAL A 5 22.229 4.077 0.548 1.00 0.00 C ATOM 78 C VAL A 5 23.479 3.195 0.647 1.00 0.00 C ATOM 79 O VAL A 5 23.794 2.428 -0.260 1.00 0.00 O ATOM 80 CB VAL A 5 21.092 3.309 -0.145 1.00 0.00 C ATOM 81 CG1 VAL A 5 19.814 4.164 -0.105 1.00 0.00 C ATOM 82 CG2 VAL A 5 21.473 3.010 -1.613 1.00 0.00 C ATOM 0 HA VAL A 5 21.936 4.338 1.565 1.00 0.00 H new ATOM 0 HB VAL A 5 20.922 2.365 0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 5 19.002 3.627 -0.595 1.00 0.00 H new ATOM 0 HG12 VAL A 5 19.543 4.365 0.931 1.00 0.00 H new ATOM 0 HG13 VAL A 5 19.990 5.106 -0.624 1.00 0.00 H new ATOM 0 HG21 VAL A 5 20.661 2.466 -2.096 1.00 0.00 H new ATOM 0 HG22 VAL A 5 21.647 3.947 -2.142 1.00 0.00 H new ATOM 0 HG23 VAL A 5 22.380 2.406 -1.638 1.00 0.00 H new HETATM 92 C7 4FU A 6 21.366 9.280 1.021 1.00 0.00 C HETATM 93 C8 4FU A 6 21.497 8.768 -0.415 1.00 0.00 C HETATM 94 C9 4FU A 6 20.187 8.159 -0.888 1.00 0.00 C HETATM 95 C11 4FU A 6 20.330 7.716 -2.336 1.00 0.00 C HETATM 96 C12 4FU A 6 21.460 6.708 -2.470 1.00 0.00 C HETATM 97 C13 4FU A 6 22.760 7.314 -1.963 1.00 0.00 C HETATM 98 C14 4FU A 6 22.603 7.729 -0.508 1.00 0.00 C HETATM 99 C15 4FU A 6 22.289 6.500 0.350 1.00 0.00 C HETATM 100 OAB 4FU A 6 21.879 6.623 1.502 1.00 0.00 O HETATM 101 O1 4FU A 6 21.839 10.369 1.346 1.00 0.00 O ATOM 112 N GLY A 7 20.754 8.515 1.847 1.00 0.00 N ATOM 113 CA GLY A 7 20.570 8.884 3.248 1.00 0.00 C ATOM 114 C GLY A 7 20.032 7.724 4.071 1.00 0.00 C ATOM 115 O GLY A 7 18.861 7.703 4.453 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.521 9.215 3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.882 9.727 3.315 1.00 0.00 H new ATOM 119 N VAL A 8 20.901 6.762 4.339 1.00 0.00 N ATOM 120 CA VAL A 8 20.538 5.578 5.122 1.00 0.00 C ATOM 121 C VAL A 8 21.292 5.588 6.461 1.00 0.00 C ATOM 122 O VAL A 8 22.437 6.034 6.519 1.00 0.00 O ATOM 123 CB VAL A 8 20.914 4.330 4.323 1.00 0.00 C ATOM 124 CG1 VAL A 8 22.426 4.279 4.097 1.00 0.00 C ATOM 125 CG2 VAL A 8 20.471 3.081 5.067 1.00 0.00 C ATOM 0 H VAL A 8 21.872 6.773 4.026 1.00 0.00 H new ATOM 0 HA VAL A 8 19.467 5.580 5.324 1.00 0.00 H new ATOM 0 HB VAL A 8 20.410 4.373 3.357 1.00 0.00 H new ATOM 0 HG11 VAL A 8 22.679 3.385 3.527 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.741 5.164 3.544 1.00 0.00 H new ATOM 0 HG13 VAL A 8 22.937 4.252 5.059 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.743 2.198 4.489 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.961 3.044 6.040 1.00 0.00 H new ATOM 0 HG23 VAL A 8 19.390 3.104 5.206 1.00 0.00 H new ATOM 135 N THR A 9 20.645 5.113 7.540 1.00 0.00 N ATOM 136 CA THR A 9 21.282 5.100 8.875 1.00 0.00 C ATOM 137 C THR A 9 21.557 3.683 9.390 1.00 0.00 C ATOM 138 O THR A 9 21.945 3.496 10.543 1.00 0.00 O ATOM 139 CB THR A 9 20.422 5.883 9.875 1.00 0.00 C ATOM 140 OG1 THR A 9 21.029 5.832 11.159 1.00 0.00 O ATOM 141 CG2 THR A 9 19.008 5.299 9.941 1.00 0.00 C ATOM 0 H THR A 9 19.697 4.738 7.519 1.00 0.00 H new ATOM 0 HA THR A 9 22.253 5.585 8.773 1.00 0.00 H new ATOM 0 HB THR A 9 20.350 6.920 9.546 1.00 0.00 H new ATOM 0 HG1 THR A 9 21.738 5.155 11.159 1.00 0.00 H new ATOM 0 HG21 THR A 9 18.413 5.867 10.656 1.00 0.00 H new ATOM 0 HG22 THR A 9 18.545 5.356 8.956 1.00 0.00 H new ATOM 0 HG23 THR A 9 19.059 4.258 10.258 1.00 0.00 H new ATOM 149 N ILE A 10 21.402 2.706 8.514 1.00 0.00 N ATOM 150 CA ILE A 10 21.687 1.302 8.854 1.00 0.00 C ATOM 151 C ILE A 10 22.063 0.507 7.601 1.00 0.00 C ATOM 152 O ILE A 10 22.668 1.040 6.666 1.00 0.00 O ATOM 153 CB ILE A 10 20.510 0.613 9.567 1.00 0.00 C ATOM 154 CG1 ILE A 10 19.251 0.595 8.677 1.00 0.00 C ATOM 155 CG2 ILE A 10 20.221 1.314 10.888 1.00 0.00 C ATOM 156 CD1 ILE A 10 18.804 2.011 8.307 1.00 0.00 C ATOM 0 H ILE A 10 21.080 2.848 7.557 1.00 0.00 H new ATOM 0 HA ILE A 10 22.529 1.318 9.546 1.00 0.00 H new ATOM 0 HB ILE A 10 20.789 -0.422 9.767 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.455 0.028 7.769 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.443 0.082 9.199 1.00 0.00 H new ATOM 0 HG21 ILE A 10 19.387 0.821 11.387 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.104 1.267 11.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 19.965 2.356 10.698 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.914 1.959 7.679 1.00 0.00 H new ATOM 0 HD12 ILE A 10 18.576 2.569 9.215 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.603 2.514 7.763 1.00 0.00 H new ATOM 168 N ARG A 11 21.728 -0.783 7.601 1.00 0.00 N ATOM 169 CA ARG A 11 22.045 -1.664 6.479 1.00 0.00 C ATOM 170 C ARG A 11 21.041 -1.582 5.327 1.00 0.00 C ATOM 171 O ARG A 11 20.115 -0.770 5.346 1.00 0.00 O ATOM 172 CB ARG A 11 22.241 -3.113 6.967 1.00 0.00 C ATOM 173 CG ARG A 11 21.078 -3.661 7.842 1.00 0.00 C ATOM 174 CD ARG A 11 19.716 -3.700 7.127 1.00 0.00 C ATOM 175 NE ARG A 11 19.221 -2.367 6.840 1.00 0.00 N ATOM 176 CZ ARG A 11 18.058 -2.183 6.226 1.00 0.00 C ATOM 177 NH1 ARG A 11 17.638 -0.974 5.971 1.00 0.00 N ATOM 178 NH2 ARG A 11 17.334 -3.212 5.878 1.00 0.00 N ATOM 0 H ARG A 11 21.236 -1.241 8.368 1.00 0.00 H new ATOM 0 HA ARG A 11 22.986 -1.306 6.061 1.00 0.00 H new ATOM 0 HB2 ARG A 11 22.363 -3.762 6.100 1.00 0.00 H new ATOM 0 HB3 ARG A 11 23.167 -3.168 7.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.331 -4.668 8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 11 20.989 -3.044 8.736 1.00 0.00 H new ATOM 0 HD2 ARG A 11 19.809 -4.261 6.197 1.00 0.00 H new ATOM 0 HD3 ARG A 11 18.994 -4.230 7.748 1.00 0.00 H new ATOM 0 HE ARG A 11 19.776 -1.557 7.115 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.203 -0.170 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.745 -0.833 5.499 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.662 -4.157 6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 11 16.441 -3.071 5.406 1.00 0.00 H new ATOM 192 N MET A 12 21.247 -2.432 4.319 1.00 0.00 N ATOM 193 CA MET A 12 20.371 -2.479 3.143 1.00 0.00 C ATOM 194 C MET A 12 19.997 -3.923 2.828 1.00 0.00 C ATOM 195 O MET A 12 20.809 -4.832 2.994 1.00 0.00 O ATOM 196 CB MET A 12 21.085 -1.871 1.928 1.00 0.00 C ATOM 197 CG MET A 12 21.435 -0.402 2.191 1.00 0.00 C ATOM 198 SD MET A 12 19.926 0.555 2.503 1.00 0.00 S ATOM 199 CE MET A 12 19.140 0.294 0.894 1.00 0.00 C ATOM 0 H MET A 12 22.017 -3.101 4.292 1.00 0.00 H new ATOM 0 HA MET A 12 19.469 -1.906 3.360 1.00 0.00 H new ATOM 0 HB2 MET A 12 21.993 -2.434 1.713 1.00 0.00 H new ATOM 0 HB3 MET A 12 20.446 -1.947 1.048 1.00 0.00 H new ATOM 0 HG2 MET A 12 22.105 -0.328 3.048 1.00 0.00 H new ATOM 0 HG3 MET A 12 21.966 0.012 1.334 1.00 0.00 H new ATOM 0 HE1 MET A 12 18.462 1.121 0.682 1.00 0.00 H new ATOM 0 HE2 MET A 12 19.905 0.244 0.119 1.00 0.00 H new ATOM 0 HE3 MET A 12 18.578 -0.640 0.911 1.00 0.00 H new ATOM 209 N ARG A 13 18.765 -4.129 2.367 1.00 0.00 N ATOM 210 CA ARG A 13 18.305 -5.471 2.027 1.00 0.00 C ATOM 211 C ARG A 13 18.773 -5.852 0.626 1.00 0.00 C ATOM 212 O ARG A 13 19.311 -5.021 -0.106 1.00 0.00 O ATOM 213 CB ARG A 13 16.779 -5.551 2.106 1.00 0.00 C ATOM 214 CG ARG A 13 16.160 -4.581 1.099 1.00 0.00 C ATOM 215 CD ARG A 13 14.629 -4.638 1.176 1.00 0.00 C ATOM 216 NE ARG A 13 14.147 -4.205 2.487 1.00 0.00 N ATOM 217 CZ ARG A 13 12.849 -4.215 2.775 1.00 0.00 C ATOM 218 NH1 ARG A 13 12.436 -3.795 3.940 1.00 0.00 N ATOM 219 NH2 ARG A 13 11.988 -4.645 1.894 1.00 0.00 N ATOM 0 H ARG A 13 18.075 -3.392 2.222 1.00 0.00 H new ATOM 0 HA ARG A 13 18.730 -6.172 2.746 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.447 -6.568 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.444 -5.307 3.114 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.504 -3.567 1.302 1.00 0.00 H new ATOM 0 HG3 ARG A 13 16.490 -4.833 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.200 -4.004 0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.290 -5.655 0.979 1.00 0.00 H new ATOM 0 HE ARG A 13 14.816 -3.891 3.190 1.00 0.00 H new ATOM 0 HH11 ARG A 13 13.109 -3.459 4.629 1.00 0.00 H new ATOM 0 HH12 ARG A 13 11.440 -3.803 4.161 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.311 -4.974 0.984 1.00 0.00 H new ATOM 0 HH22 ARG A 13 10.992 -4.652 2.115 1.00 0.00 H new HETATM 233 N DAL A 14 18.560 -7.110 0.264 1.00 0.00 N HETATM 234 CA DAL A 14 18.950 -7.608 -1.052 1.00 0.00 C HETATM 235 CB DAL A 14 18.163 -6.878 -2.144 1.00 0.00 C HETATM 236 C DAL A 14 18.678 -9.102 -1.149 1.00 0.00 C HETATM 237 O DAL A 14 18.574 -9.792 -0.134 1.00 0.00 O HETATM 0 HB3 DAL A 14 17.096 -7.048 -1.999 1.00 0.00 H new HETATM 0 HB2 DAL A 14 18.371 -5.809 -2.090 1.00 0.00 H new HETATM 0 HB1 DAL A 14 18.461 -7.256 -3.122 1.00 0.00 H new HETATM 0 HA DAL A 14 20.016 -7.426 -1.190 1.00 0.00 H new ATOM 243 N SER A 15 18.561 -9.599 -2.372 1.00 0.00 N ATOM 244 CA SER A 15 18.300 -11.015 -2.581 1.00 0.00 C ATOM 245 C SER A 15 19.435 -11.859 -2.025 1.00 0.00 C ATOM 246 O SER A 15 19.212 -12.817 -1.288 1.00 0.00 O ATOM 247 CB SER A 15 18.130 -11.301 -4.073 1.00 0.00 C ATOM 248 OG SER A 15 17.880 -12.688 -4.260 1.00 0.00 O ATOM 0 H SER A 15 18.642 -9.049 -3.227 1.00 0.00 H new ATOM 0 HA SER A 15 17.381 -11.275 -2.055 1.00 0.00 H new ATOM 0 HB2 SER A 15 17.305 -10.713 -4.476 1.00 0.00 H new ATOM 0 HB3 SER A 15 19.027 -11.005 -4.616 1.00 0.00 H new ATOM 0 HG SER A 15 17.769 -12.875 -5.216 1.00 0.00 H new ATOM 254 N HIS A 16 20.652 -11.481 -2.381 1.00 0.00 N ATOM 255 CA HIS A 16 21.841 -12.191 -1.917 1.00 0.00 C ATOM 256 C HIS A 16 23.079 -11.304 -2.022 1.00 0.00 C ATOM 257 O HIS A 16 24.204 -11.803 -2.053 1.00 0.00 O ATOM 258 CB HIS A 16 22.052 -13.459 -2.748 1.00 0.00 C ATOM 259 CG HIS A 16 20.855 -14.359 -2.613 1.00 0.00 C ATOM 260 ND1 HIS A 16 20.460 -14.885 -1.393 1.00 0.00 N ATOM 261 CD2 HIS A 16 19.951 -14.831 -3.534 1.00 0.00 C ATOM 262 CE1 HIS A 16 19.365 -15.635 -1.608 1.00 0.00 C ATOM 263 NE2 HIS A 16 19.012 -15.637 -2.897 1.00 0.00 N ATOM 0 H HIS A 16 20.846 -10.686 -2.990 1.00 0.00 H new ATOM 0 HA HIS A 16 21.689 -12.460 -0.872 1.00 0.00 H new ATOM 0 HB2 HIS A 16 22.206 -13.198 -3.795 1.00 0.00 H new ATOM 0 HB3 HIS A 16 22.950 -13.979 -2.414 1.00 0.00 H new ATOM 0 HD2 HIS A 16 19.967 -14.610 -4.591 1.00 0.00 H new ATOM 0 HE1 HIS A 16 18.835 -16.170 -0.834 1.00 0.00 H new ATOM 0 HE2 HIS A 16 18.224 -16.125 -3.323 1.00 0.00 H new HETATM 271 N DAL A 17 22.862 -9.995 -2.089 1.00 0.00 N HETATM 272 CA DAL A 17 23.968 -9.043 -2.202 1.00 0.00 C HETATM 273 CB DAL A 17 25.081 -9.407 -1.201 1.00 0.00 C HETATM 274 C DAL A 17 23.475 -7.620 -1.938 1.00 0.00 C HETATM 275 O DAL A 17 22.277 -7.384 -1.787 1.00 0.00 O HETATM 0 HB3 DAL A 17 24.683 -9.375 -0.187 1.00 0.00 H new HETATM 0 HB2 DAL A 17 25.449 -10.411 -1.415 1.00 0.00 H new HETATM 0 HB1 DAL A 17 25.900 -8.693 -1.292 1.00 0.00 H new HETATM 0 HA DAL A 17 24.368 -9.093 -3.215 1.00 0.00 H new HETATM 0 H2 DAL A 17 22.040 -9.895 -2.685 1.00 0.00 H new ATOM 281 N PHE A 18 24.415 -6.679 -1.880 1.00 0.00 N ATOM 282 CA PHE A 18 24.088 -5.280 -1.630 1.00 0.00 C ATOM 283 C PHE A 18 25.056 -4.361 -2.365 1.00 0.00 C ATOM 284 O PHE A 18 26.159 -4.773 -2.726 1.00 0.00 O ATOM 285 CB PHE A 18 24.102 -5.035 -0.115 1.00 0.00 C ATOM 286 CG PHE A 18 25.452 -5.401 0.490 1.00 0.00 C ATOM 287 CD1 PHE A 18 26.616 -4.670 0.187 1.00 0.00 C ATOM 288 CD2 PHE A 18 25.543 -6.512 1.344 1.00 0.00 C ATOM 289 CE1 PHE A 18 27.843 -5.049 0.739 1.00 0.00 C ATOM 290 CE2 PHE A 18 26.772 -6.881 1.893 1.00 0.00 C ATOM 291 CZ PHE A 18 27.918 -6.150 1.591 1.00 0.00 C ATOM 0 H PHE A 18 25.411 -6.862 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 18 23.092 -5.055 -2.012 1.00 0.00 H new ATOM 0 HB2 PHE A 18 23.881 -3.987 0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 18 23.317 -5.624 0.359 1.00 0.00 H new ATOM 0 HD1 PHE A 18 26.561 -3.816 -0.472 1.00 0.00 H new ATOM 0 HD2 PHE A 18 24.657 -7.084 1.577 1.00 0.00 H new ATOM 0 HE1 PHE A 18 28.735 -4.487 0.505 1.00 0.00 H new ATOM 0 HE2 PHE A 18 26.834 -7.734 2.552 1.00 0.00 H new ATOM 0 HZ PHE A 18 28.868 -6.437 2.018 1.00 0.00 H new ATOM 301 N TRP A 19 24.628 -3.117 -2.607 1.00 0.00 N ATOM 302 CA TRP A 19 25.457 -2.143 -3.329 1.00 0.00 C ATOM 303 C TRP A 19 25.752 -0.893 -2.502 1.00 0.00 C ATOM 304 O TRP A 19 24.834 -0.337 -1.900 1.00 0.00 O ATOM 305 CB TRP A 19 24.732 -1.694 -4.601 1.00 0.00 C ATOM 306 CG TRP A 19 24.577 -2.839 -5.543 1.00 0.00 C ATOM 307 CD1 TRP A 19 23.905 -3.983 -5.289 1.00 0.00 C ATOM 308 CD2 TRP A 19 25.087 -2.951 -6.898 1.00 0.00 C ATOM 309 NE1 TRP A 19 23.986 -4.801 -6.403 1.00 0.00 N ATOM 310 CE2 TRP A 19 24.703 -4.207 -7.423 1.00 0.00 C ATOM 311 CE3 TRP A 19 25.845 -2.091 -7.714 1.00 0.00 C ATOM 312 CZ2 TRP A 19 25.060 -4.598 -8.713 1.00 0.00 C ATOM 313 CZ3 TRP A 19 26.204 -2.480 -9.013 1.00 0.00 C ATOM 314 CH2 TRP A 19 25.813 -3.732 -9.512 1.00 0.00 C ATOM 0 H TRP A 19 23.717 -2.761 -2.316 1.00 0.00 H new ATOM 0 HA TRP A 19 26.399 -2.643 -3.555 1.00 0.00 H new ATOM 0 HB2 TRP A 19 23.752 -1.290 -4.345 1.00 0.00 H new ATOM 0 HB3 TRP A 19 25.292 -0.892 -5.082 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.390 -4.220 -4.370 1.00 0.00 H new ATOM 0 HE1 TRP A 19 23.567 -5.729 -6.463 1.00 0.00 H new ATOM 0 HE3 TRP A 19 26.152 -1.126 -7.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 24.757 -5.563 -9.092 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 26.784 -1.812 -9.632 1.00 0.00 H new ATOM 0 HH2 TRP A 19 26.093 -4.026 -10.513 1.00 0.00 H new ATOM 325 N VAL A 20 27.018 -0.398 -2.507 1.00 0.00 N ATOM 326 CA VAL A 20 27.312 0.846 -1.775 1.00 0.00 C ATOM 327 C VAL A 20 27.588 1.934 -2.816 1.00 0.00 C ATOM 328 O VAL A 20 28.627 1.933 -3.474 1.00 0.00 O ATOM 329 CB VAL A 20 28.536 0.679 -0.860 1.00 0.00 C ATOM 330 CG1 VAL A 20 29.791 0.432 -1.709 1.00 0.00 C ATOM 331 CG2 VAL A 20 28.720 1.933 0.020 1.00 0.00 C ATOM 0 H VAL A 20 27.812 -0.822 -2.987 1.00 0.00 H new ATOM 0 HA VAL A 20 26.466 1.110 -1.141 1.00 0.00 H new ATOM 0 HB VAL A 20 28.377 -0.180 -0.208 1.00 0.00 H new ATOM 0 HG11 VAL A 20 30.655 0.314 -1.055 1.00 0.00 H new ATOM 0 HG12 VAL A 20 29.658 -0.474 -2.301 1.00 0.00 H new ATOM 0 HG13 VAL A 20 29.952 1.280 -2.375 1.00 0.00 H new ATOM 0 HG21 VAL A 20 29.590 1.802 0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 20 28.868 2.806 -0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 20 27.832 2.079 0.636 1.00 0.00 H new ATOM 341 N GLN A 21 26.642 2.853 -2.984 1.00 0.00 N ATOM 342 CA GLN A 21 26.791 3.931 -3.971 1.00 0.00 C ATOM 343 C GLN A 21 26.661 5.288 -3.296 1.00 0.00 C ATOM 344 O GLN A 21 25.567 5.842 -3.194 1.00 0.00 O ATOM 345 CB GLN A 21 25.731 3.782 -5.073 1.00 0.00 C ATOM 346 CG GLN A 21 25.928 2.459 -5.823 1.00 0.00 C ATOM 347 CD GLN A 21 24.867 2.319 -6.909 1.00 0.00 C ATOM 348 OE1 GLN A 21 23.673 2.318 -6.615 1.00 0.00 O ATOM 349 NE2 GLN A 21 25.236 2.200 -8.154 1.00 0.00 N ATOM 0 H GLN A 21 25.769 2.878 -2.457 1.00 0.00 H new ATOM 0 HA GLN A 21 27.781 3.862 -4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 21 24.733 3.815 -4.635 1.00 0.00 H new ATOM 0 HB3 GLN A 21 25.801 4.617 -5.770 1.00 0.00 H new ATOM 0 HG2 GLN A 21 26.923 2.427 -6.267 1.00 0.00 H new ATOM 0 HG3 GLN A 21 25.862 1.622 -5.127 1.00 0.00 H new ATOM 0 HE21 GLN A 21 26.227 2.201 -8.394 1.00 0.00 H new ATOM 0 HE22 GLN A 21 24.533 2.106 -8.887 1.00 0.00 H new ATOM 358 N VAL A 22 27.792 5.814 -2.828 1.00 0.00 N ATOM 359 CA VAL A 22 27.797 7.106 -2.154 1.00 0.00 C ATOM 360 C VAL A 22 27.473 8.211 -3.161 1.00 0.00 C ATOM 361 O VAL A 22 28.049 8.236 -4.250 1.00 0.00 O ATOM 362 CB VAL A 22 29.181 7.366 -1.522 1.00 0.00 C ATOM 363 CG1 VAL A 22 29.477 6.297 -0.471 1.00 0.00 C ATOM 364 CG2 VAL A 22 30.252 7.291 -2.612 1.00 0.00 C ATOM 0 H VAL A 22 28.707 5.369 -2.903 1.00 0.00 H new ATOM 0 HA VAL A 22 27.043 7.101 -1.367 1.00 0.00 H new ATOM 0 HB VAL A 22 29.184 8.351 -1.056 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.455 6.484 -0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.713 6.330 0.306 1.00 0.00 H new ATOM 0 HG13 VAL A 22 29.474 5.314 -0.941 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.232 7.474 -2.172 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.238 6.301 -3.068 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.050 8.044 -3.373 1.00 0.00 H new HETATM 374 N DPR A 23 26.574 9.118 -2.853 1.00 0.00 N HETATM 375 CA DPR A 23 26.217 10.206 -3.804 1.00 0.00 C HETATM 376 CB DPR A 23 24.911 10.766 -3.232 1.00 0.00 C HETATM 377 CG DPR A 23 25.008 10.521 -1.759 1.00 0.00 C HETATM 378 CD DPR A 23 25.800 9.218 -1.595 1.00 0.00 C HETATM 379 C DPR A 23 26.030 9.663 -5.220 1.00 0.00 C HETATM 380 O DPR A 23 25.011 9.041 -5.520 1.00 0.00 O HETATM 0 HG3 DPR A 23 25.511 11.348 -1.259 1.00 0.00 H new HETATM 0 HG2 DPR A 23 24.017 10.434 -1.313 1.00 0.00 H new HETATM 0 HD3 DPR A 23 25.139 8.362 -1.462 1.00 0.00 H new HETATM 0 HD2 DPR A 23 26.454 9.254 -0.724 1.00 0.00 H new HETATM 0 HB3 DPR A 23 24.806 11.829 -3.451 1.00 0.00 H new HETATM 0 HB2 DPR A 23 24.043 10.265 -3.661 1.00 0.00 H new HETATM 0 HA DPR A 23 26.993 10.966 -3.894 1.00 0.00 H new HETATM 388 CAA 4G6 A 24 28.018 10.077 -8.300 1.00 0.00 C HETATM 389 CAF 4G6 A 24 26.939 9.395 -7.456 1.00 0.00 C HETATM 390 CAB 4G6 A 24 25.570 9.702 -8.068 1.00 0.00 C HETATM 391 NAD 4G6 A 24 27.000 9.881 -6.071 1.00 0.00 N HETATM 392 CAE 4G6 A 24 27.172 7.884 -7.499 1.00 0.00 C HETATM 393 NAC 4G6 A 24 28.508 7.546 -6.987 1.00 0.00 N ATOM 404 N LYS A 25 30.722 4.648 -6.704 1.00 0.00 N ATOM 405 CA LYS A 25 30.370 6.064 -6.552 1.00 0.00 C ATOM 406 C LYS A 25 28.972 6.328 -7.108 1.00 0.00 C ATOM 407 O LYS A 25 28.323 5.431 -7.646 1.00 0.00 O ATOM 408 CB LYS A 25 31.379 6.938 -7.308 1.00 0.00 C ATOM 409 CG LYS A 25 32.823 6.691 -6.818 1.00 0.00 C ATOM 410 CD LYS A 25 33.011 6.981 -5.298 1.00 0.00 C ATOM 411 CE LYS A 25 32.599 8.415 -4.865 1.00 0.00 C ATOM 412 NZ LYS A 25 33.422 9.481 -5.527 1.00 0.00 N ATOM 0 HA LYS A 25 30.389 6.310 -5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 25 31.315 6.728 -8.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 31.123 7.989 -7.174 1.00 0.00 H new ATOM 0 HG2 LYS A 25 33.097 5.656 -7.021 1.00 0.00 H new ATOM 0 HG3 LYS A 25 33.507 7.319 -7.389 1.00 0.00 H new ATOM 0 HD2 LYS A 25 32.426 6.260 -4.727 1.00 0.00 H new ATOM 0 HD3 LYS A 25 34.057 6.821 -5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 25 31.547 8.574 -5.104 1.00 0.00 H new ATOM 0 HE3 LYS A 25 32.698 8.505 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 33.105 10.417 -5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 34.424 9.350 -5.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 33.309 9.416 -6.559 1.00 0.00 H new ATOM 426 N GLU A 26 31.523 1.673 -4.773 1.00 0.00 N ATOM 427 CA GLU A 26 31.050 2.344 -5.987 1.00 0.00 C ATOM 428 C GLU A 26 30.657 3.792 -5.680 1.00 0.00 C ATOM 429 O GLU A 26 30.298 4.125 -4.549 1.00 0.00 O ATOM 430 CB GLU A 26 29.828 1.604 -6.549 1.00 0.00 C ATOM 431 CG GLU A 26 30.155 0.140 -6.897 1.00 0.00 C ATOM 432 CD GLU A 26 31.170 0.035 -8.041 1.00 0.00 C ATOM 433 OE1 GLU A 26 32.279 0.506 -7.891 1.00 0.00 O ATOM 434 OE2 GLU A 26 30.808 -0.525 -9.063 1.00 0.00 O ATOM 0 HA GLU A 26 31.857 2.338 -6.720 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.019 1.632 -5.819 1.00 0.00 H new ATOM 0 HB3 GLU A 26 29.470 2.118 -7.441 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.550 -0.363 -6.014 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.239 -0.380 -7.177 1.00 0.00 H new ATOM 441 N PHE A 27 33.078 -1.215 -3.518 1.00 0.00 N ATOM 442 CA PHE A 27 32.948 0.238 -3.423 1.00 0.00 C ATOM 443 C PHE A 27 32.577 0.850 -4.772 1.00 0.00 C ATOM 444 O PHE A 27 33.235 0.594 -5.779 1.00 0.00 O ATOM 445 CB PHE A 27 34.269 0.852 -2.941 1.00 0.00 C ATOM 446 CG PHE A 27 34.687 0.353 -1.561 1.00 0.00 C ATOM 447 CD1 PHE A 27 35.890 0.831 -1.025 1.00 0.00 C ATOM 448 CD2 PHE A 27 33.914 -0.564 -0.809 1.00 0.00 C ATOM 449 CE1 PHE A 27 36.320 0.409 0.231 1.00 0.00 C ATOM 450 CE2 PHE A 27 34.356 -0.978 0.446 1.00 0.00 C ATOM 451 CZ PHE A 27 35.555 -0.492 0.961 1.00 0.00 C ATOM 0 HA PHE A 27 32.153 0.455 -2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 27 35.055 0.620 -3.659 1.00 0.00 H new ATOM 0 HB3 PHE A 27 34.171 1.937 -2.915 1.00 0.00 H new ATOM 0 HD1 PHE A 27 36.488 1.531 -1.589 1.00 0.00 H new ATOM 0 HD2 PHE A 27 32.984 -0.942 -1.207 1.00 0.00 H new ATOM 0 HE1 PHE A 27 37.248 0.782 0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 27 33.767 -1.678 1.021 1.00 0.00 H new ATOM 0 HZ PHE A 27 35.892 -0.818 1.934 1.00 0.00 H new ATOM 461 N LYS A 28 31.249 -4.237 -4.148 1.00 0.00 N ATOM 462 CA LYS A 28 32.332 -3.533 -3.502 1.00 0.00 C ATOM 463 C LYS A 28 32.026 -2.032 -3.394 1.00 0.00 C ATOM 464 O LYS A 28 30.865 -1.630 -3.192 1.00 0.00 O ATOM 465 CB LYS A 28 33.625 -3.769 -4.290 1.00 0.00 C ATOM 466 CG LYS A 28 33.439 -3.260 -5.730 1.00 0.00 C ATOM 467 CD LYS A 28 34.714 -3.421 -6.590 1.00 0.00 C ATOM 468 CE LYS A 28 35.157 -4.889 -6.724 1.00 0.00 C ATOM 469 NZ LYS A 28 35.587 -5.440 -5.410 1.00 0.00 N ATOM 0 HA LYS A 28 32.452 -3.915 -2.488 1.00 0.00 H new ATOM 0 HB2 LYS A 28 34.456 -3.250 -3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 28 33.873 -4.830 -4.296 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.618 -3.802 -6.199 1.00 0.00 H new ATOM 0 HG3 LYS A 28 33.153 -2.208 -5.705 1.00 0.00 H new ATOM 0 HD2 LYS A 28 34.533 -3.008 -7.582 1.00 0.00 H new ATOM 0 HD3 LYS A 28 35.523 -2.840 -6.146 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.335 -5.485 -7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 28 35.977 -4.961 -7.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 36.426 -6.040 -5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 35.820 -4.658 -4.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.816 -6.007 -5.002 1.00 0.00 H new ATOM 483 N HIS A 29 30.089 -7.610 -5.023 1.00 0.00 N ATOM 484 CA HIS A 29 29.973 -6.163 -4.876 1.00 0.00 C ATOM 485 C HIS A 29 31.177 -5.569 -4.147 1.00 0.00 C ATOM 486 O HIS A 29 32.014 -6.291 -3.604 1.00 0.00 O ATOM 487 CB HIS A 29 28.680 -5.818 -4.131 1.00 0.00 C ATOM 488 CG HIS A 29 28.631 -4.336 -3.905 1.00 0.00 C ATOM 489 ND1 HIS A 29 28.671 -3.425 -4.949 1.00 0.00 N ATOM 490 CD2 HIS A 29 28.588 -3.593 -2.753 1.00 0.00 C ATOM 491 CE1 HIS A 29 28.665 -2.194 -4.411 1.00 0.00 C ATOM 492 NE2 HIS A 29 28.613 -2.242 -3.071 1.00 0.00 N ATOM 0 HA HIS A 29 29.946 -5.726 -5.874 1.00 0.00 H new ATOM 0 HB2 HIS A 29 27.814 -6.140 -4.709 1.00 0.00 H new ATOM 0 HB3 HIS A 29 28.641 -6.346 -3.178 1.00 0.00 H new ATOM 0 HD1 HIS A 29 28.700 -3.648 -5.944 1.00 0.00 H new ATOM 0 HD2 HIS A 29 28.542 -3.997 -1.752 1.00 0.00 H new ATOM 0 HE1 HIS A 29 28.698 -1.280 -4.985 1.00 0.00 H new HETATM 500 C ACE A 30 30.811 -8.153 -5.999 1.00 0.00 C HETATM 501 O ACE A 30 31.425 -7.484 -6.832 1.00 0.00 O HETATM 502 CH3 ACE A 30 30.849 -9.677 -6.042 1.00 0.00 C HETATM 0 H1 ACE A 30 31.268 -10.057 -5.110 1.00 0.00 H new HETATM 0 H2 ACE A 30 29.837 -10.063 -6.169 1.00 0.00 H new HETATM 0 H3 ACE A 30 31.469 -10.002 -6.878 1.00 0.00 H new TER 506 ACE A 30