USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, 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 H2 : A 1 THR N : A 2 GLU C :(NH2R) USER MOD NoAdj-H: A 1 THR H3 : A 1 THR N : A 2 GLU C :(NH2R) 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 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= -0.0283! USER MOD Set 1.2: A 16 HIS : no HE2:sc= -0.489 K(o=-0.52,f=-14!) USER MOD Single : A 1 THR N :NH3+ 141:sc= -0.381 (180deg=-2.08) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.00477 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 25 LYS NZ :NH3+ -146:sc= -7.78! (180deg=-12.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -8.27! C(o=-8.3!,f=-14!) USER MOD ----------------------------------------------------------------- HETATM 1 N NH2 A 0 24.422 -7.710 4.004 1.00 0.00 N ATOM 4 N THR A 1 26.502 -5.314 5.204 1.00 0.00 N ATOM 5 CA THR A 1 26.521 -6.699 4.752 1.00 0.00 C ATOM 6 C THR A 1 25.175 -7.367 5.014 1.00 0.00 C ATOM 7 O THR A 1 24.799 -7.585 6.165 1.00 0.00 O ATOM 8 CB THR A 1 27.626 -7.469 5.476 1.00 0.00 C ATOM 9 OG1 THR A 1 28.881 -6.867 5.197 1.00 0.00 O ATOM 10 CG2 THR A 1 27.637 -8.922 5.000 1.00 0.00 C ATOM 0 H1 THR A 1 27.416 -5.078 5.640 1.00 0.00 H new ATOM 0 HA THR A 1 26.715 -6.709 3.679 1.00 0.00 H new ATOM 0 HB THR A 1 27.441 -7.444 6.550 1.00 0.00 H new ATOM 0 HG1 THR A 1 29.590 -7.358 5.662 1.00 0.00 H new ATOM 0 HG21 THR A 1 28.425 -9.468 5.518 1.00 0.00 H new ATOM 0 HG22 THR A 1 26.673 -9.383 5.217 1.00 0.00 H new ATOM 0 HG23 THR A 1 27.820 -8.952 3.926 1.00 0.00 H new ATOM 18 N GLU A 2 24.885 -2.133 4.570 1.00 0.00 N ATOM 19 CA GLU A 2 25.637 -3.066 5.397 1.00 0.00 C ATOM 20 C GLU A 2 25.529 -4.484 4.852 1.00 0.00 C ATOM 21 O GLU A 2 24.589 -4.817 4.130 1.00 0.00 O ATOM 22 CB GLU A 2 25.116 -3.009 6.840 1.00 0.00 C ATOM 23 CG GLU A 2 25.834 -4.018 7.758 1.00 0.00 C ATOM 24 CD GLU A 2 27.342 -3.762 7.820 1.00 0.00 C ATOM 25 OE1 GLU A 2 27.996 -3.869 6.798 1.00 0.00 O ATOM 26 OE2 GLU A 2 27.821 -3.459 8.901 1.00 0.00 O ATOM 0 HA GLU A 2 26.688 -2.779 5.381 1.00 0.00 H new ATOM 0 HB2 GLU A 2 25.251 -2.002 7.234 1.00 0.00 H new ATOM 0 HB3 GLU A 2 24.045 -3.213 6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.414 -3.958 8.762 1.00 0.00 H new ATOM 0 HG3 GLU A 2 25.652 -5.030 7.397 1.00 0.00 H new ATOM 33 N ILE A 3 25.032 0.096 2.093 1.00 0.00 N ATOM 34 CA ILE A 3 24.217 -1.050 2.508 1.00 0.00 C ATOM 35 C ILE A 3 25.064 -2.076 3.251 1.00 0.00 C ATOM 36 O ILE A 3 25.861 -2.795 2.648 1.00 0.00 O ATOM 37 CB ILE A 3 23.565 -1.690 1.277 1.00 0.00 C ATOM 38 CG1 ILE A 3 22.607 -0.667 0.647 1.00 0.00 C ATOM 39 CG2 ILE A 3 22.825 -2.971 1.677 1.00 0.00 C ATOM 40 CD1 ILE A 3 21.969 -1.235 -0.624 1.00 0.00 C ATOM 0 HA ILE A 3 23.439 -0.700 3.186 1.00 0.00 H new ATOM 0 HB ILE A 3 24.326 -1.966 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 3 21.829 -0.401 1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 3 23.149 0.249 0.410 1.00 0.00 H new ATOM 0 HG21 ILE A 3 22.366 -3.417 0.795 1.00 0.00 H new ATOM 0 HG22 ILE A 3 23.531 -3.677 2.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 22.051 -2.732 2.407 1.00 0.00 H new ATOM 0 HD11 ILE A 3 21.294 -0.495 -1.054 1.00 0.00 H new ATOM 0 HD12 ILE A 3 22.749 -1.478 -1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 3 21.409 -2.137 -0.378 1.00 0.00 H new ATOM 52 N ARG A 4 25.200 3.643 1.964 1.00 0.00 N ATOM 53 CA ARG A 4 25.882 2.360 2.119 1.00 0.00 C ATOM 54 C ARG A 4 24.949 1.290 2.683 1.00 0.00 C ATOM 55 O ARG A 4 24.186 1.532 3.619 1.00 0.00 O ATOM 56 CB ARG A 4 27.105 2.518 3.026 1.00 0.00 C ATOM 57 CG ARG A 4 26.680 2.993 4.416 1.00 0.00 C ATOM 58 CD ARG A 4 27.925 3.148 5.290 1.00 0.00 C ATOM 59 NE ARG A 4 27.556 3.598 6.625 1.00 0.00 N ATOM 60 CZ ARG A 4 28.479 3.804 7.560 1.00 0.00 C ATOM 61 NH1 ARG A 4 28.125 4.209 8.749 1.00 0.00 N ATOM 62 NH2 ARG A 4 29.739 3.598 7.291 1.00 0.00 N ATOM 0 HA ARG A 4 26.204 2.035 1.130 1.00 0.00 H new ATOM 0 HB2 ARG A 4 27.632 1.567 3.105 1.00 0.00 H new ATOM 0 HB3 ARG A 4 27.801 3.233 2.587 1.00 0.00 H new ATOM 0 HG2 ARG A 4 26.150 3.943 4.344 1.00 0.00 H new ATOM 0 HG3 ARG A 4 25.992 2.277 4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 4 28.453 2.197 5.353 1.00 0.00 H new ATOM 0 HD3 ARG A 4 28.610 3.863 4.835 1.00 0.00 H new ATOM 0 HE ARG A 4 26.573 3.758 6.847 1.00 0.00 H new ATOM 0 HH11 ARG A 4 27.140 4.368 8.961 1.00 0.00 H new ATOM 0 HH12 ARG A 4 28.833 4.367 9.466 1.00 0.00 H new ATOM 0 HH21 ARG A 4 30.017 3.279 6.363 1.00 0.00 H new ATOM 0 HH22 ARG A 4 30.446 3.756 8.009 1.00 0.00 H new ATOM 76 N VAL A 5 25.835 7.012 1.041 1.00 0.00 N ATOM 77 CA VAL A 5 24.898 5.877 1.022 1.00 0.00 C ATOM 78 C VAL A 5 25.675 4.564 1.127 1.00 0.00 C ATOM 79 O VAL A 5 26.691 4.386 0.456 1.00 0.00 O ATOM 80 CB VAL A 5 24.080 5.865 -0.282 1.00 0.00 C ATOM 81 CG1 VAL A 5 23.112 4.679 -0.260 1.00 0.00 C ATOM 82 CG2 VAL A 5 23.273 7.169 -0.442 1.00 0.00 C ATOM 0 HA VAL A 5 24.220 5.982 1.869 1.00 0.00 H new ATOM 0 HB VAL A 5 24.771 5.778 -1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 5 22.531 4.667 -1.182 1.00 0.00 H new ATOM 0 HG12 VAL A 5 23.676 3.750 -0.175 1.00 0.00 H new ATOM 0 HG13 VAL A 5 22.439 4.774 0.592 1.00 0.00 H new ATOM 0 HG21 VAL A 5 22.705 7.133 -1.371 1.00 0.00 H new ATOM 0 HG22 VAL A 5 22.588 7.278 0.399 1.00 0.00 H new ATOM 0 HG23 VAL A 5 23.955 8.019 -0.466 1.00 0.00 H new HETATM 92 C7 4FU A 6 25.205 10.616 3.230 1.00 0.00 C HETATM 93 C8 4FU A 6 25.928 10.569 1.881 1.00 0.00 C HETATM 94 C9 4FU A 6 24.930 10.791 0.757 1.00 0.00 C HETATM 95 C11 4FU A 6 25.655 10.786 -0.579 1.00 0.00 C HETATM 96 C12 4FU A 6 26.370 9.459 -0.779 1.00 0.00 C HETATM 97 C13 4FU A 6 27.351 9.223 0.359 1.00 0.00 C HETATM 98 C14 4FU A 6 26.618 9.226 1.692 1.00 0.00 C HETATM 99 C15 4FU A 6 25.586 8.097 1.727 1.00 0.00 C HETATM 100 OAB 4FU A 6 24.554 8.221 2.385 1.00 0.00 O HETATM 101 O1 4FU A 6 24.169 11.266 3.353 1.00 0.00 O ATOM 112 N GLY A 7 25.743 9.969 4.233 1.00 0.00 N ATOM 113 CA GLY A 7 25.141 9.981 5.570 1.00 0.00 C ATOM 114 C GLY A 7 23.914 9.080 5.664 1.00 0.00 C ATOM 115 O GLY A 7 23.366 8.872 6.747 1.00 0.00 O ATOM 0 HA2 GLY A 7 25.882 9.659 6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.860 11.002 5.830 1.00 0.00 H new ATOM 119 N VAL A 8 23.496 8.549 4.533 1.00 0.00 N ATOM 120 CA VAL A 8 22.336 7.663 4.487 1.00 0.00 C ATOM 121 C VAL A 8 22.774 6.238 4.807 1.00 0.00 C ATOM 122 O VAL A 8 23.683 5.708 4.169 1.00 0.00 O ATOM 123 CB VAL A 8 21.712 7.696 3.088 1.00 0.00 C ATOM 124 CG1 VAL A 8 20.489 6.779 3.044 1.00 0.00 C ATOM 125 CG2 VAL A 8 21.304 9.129 2.727 1.00 0.00 C ATOM 0 H VAL A 8 23.939 8.712 3.629 1.00 0.00 H new ATOM 0 HA VAL A 8 21.601 7.997 5.219 1.00 0.00 H new ATOM 0 HB VAL A 8 22.447 7.346 2.364 1.00 0.00 H new ATOM 0 HG11 VAL A 8 20.049 6.806 2.047 1.00 0.00 H new ATOM 0 HG12 VAL A 8 20.791 5.758 3.280 1.00 0.00 H new ATOM 0 HG13 VAL A 8 19.754 7.118 3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.862 9.141 1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 8 20.576 9.494 3.452 1.00 0.00 H new ATOM 0 HG23 VAL A 8 22.184 9.772 2.741 1.00 0.00 H new ATOM 135 N THR A 9 22.138 5.620 5.806 1.00 0.00 N ATOM 136 CA THR A 9 22.493 4.252 6.205 1.00 0.00 C ATOM 137 C THR A 9 21.286 3.343 6.307 1.00 0.00 C ATOM 138 O THR A 9 20.144 3.788 6.421 1.00 0.00 O ATOM 139 CB THR A 9 23.218 4.259 7.547 1.00 0.00 C ATOM 140 OG1 THR A 9 22.392 4.856 8.536 1.00 0.00 O ATOM 141 CG2 THR A 9 24.524 5.025 7.405 1.00 0.00 C ATOM 0 H THR A 9 21.383 6.038 6.349 1.00 0.00 H new ATOM 0 HA THR A 9 23.145 3.863 5.423 1.00 0.00 H new ATOM 0 HB THR A 9 23.438 3.237 7.855 1.00 0.00 H new ATOM 0 HG1 THR A 9 22.861 4.857 9.397 1.00 0.00 H new ATOM 0 HG21 THR A 9 25.047 5.033 8.361 1.00 0.00 H new ATOM 0 HG22 THR A 9 25.149 4.542 6.654 1.00 0.00 H new ATOM 0 HG23 THR A 9 24.313 6.049 7.098 1.00 0.00 H new ATOM 149 N ILE A 10 21.578 2.051 6.275 1.00 0.00 N ATOM 150 CA ILE A 10 20.548 1.025 6.371 1.00 0.00 C ATOM 151 C ILE A 10 21.184 -0.297 6.802 1.00 0.00 C ATOM 152 O ILE A 10 22.373 -0.531 6.567 1.00 0.00 O ATOM 153 CB ILE A 10 19.842 0.852 5.027 1.00 0.00 C ATOM 154 CG1 ILE A 10 18.715 -0.174 5.156 1.00 0.00 C ATOM 155 CG2 ILE A 10 20.850 0.340 4.007 1.00 0.00 C ATOM 156 CD1 ILE A 10 17.982 -0.297 3.819 1.00 0.00 C ATOM 0 H ILE A 10 22.526 1.686 6.183 1.00 0.00 H new ATOM 0 HA ILE A 10 19.810 1.331 7.112 1.00 0.00 H new ATOM 0 HB ILE A 10 19.427 1.810 4.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.122 -1.142 5.450 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.019 0.131 5.938 1.00 0.00 H new ATOM 0 HG21 ILE A 10 20.359 0.212 3.042 1.00 0.00 H new ATOM 0 HG22 ILE A 10 21.664 1.058 3.907 1.00 0.00 H new ATOM 0 HG23 ILE A 10 21.250 -0.618 4.340 1.00 0.00 H new ATOM 0 HD11 ILE A 10 17.179 -1.028 3.910 1.00 0.00 H new ATOM 0 HD12 ILE A 10 17.562 0.671 3.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 18.682 -0.621 3.049 1.00 0.00 H new ATOM 168 N ARG A 11 20.389 -1.150 7.441 1.00 0.00 N ATOM 169 CA ARG A 11 20.864 -2.440 7.924 1.00 0.00 C ATOM 170 C ARG A 11 19.873 -3.578 7.681 1.00 0.00 C ATOM 171 O ARG A 11 19.691 -4.447 8.532 1.00 0.00 O ATOM 172 CB ARG A 11 21.240 -2.310 9.408 1.00 0.00 C ATOM 173 CG ARG A 11 20.105 -1.711 10.279 1.00 0.00 C ATOM 174 CD ARG A 11 18.834 -2.573 10.302 1.00 0.00 C ATOM 175 NE ARG A 11 17.867 -1.994 11.227 1.00 0.00 N ATOM 176 CZ ARG A 11 16.677 -2.553 11.420 1.00 0.00 C ATOM 177 NH1 ARG A 11 15.826 -2.007 12.244 1.00 0.00 N ATOM 178 NH2 ARG A 11 16.361 -3.653 10.791 1.00 0.00 N ATOM 0 H ARG A 11 19.405 -0.968 7.637 1.00 0.00 H new ATOM 0 HA ARG A 11 21.748 -2.713 7.348 1.00 0.00 H new ATOM 0 HB2 ARG A 11 21.505 -3.294 9.796 1.00 0.00 H new ATOM 0 HB3 ARG A 11 22.127 -1.682 9.497 1.00 0.00 H new ATOM 0 HG2 ARG A 11 20.468 -1.585 11.299 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.855 -0.718 9.905 1.00 0.00 H new ATOM 0 HD2 ARG A 11 18.405 -2.633 9.302 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.078 -3.591 10.605 1.00 0.00 H new ATOM 0 HE ARG A 11 18.109 -1.144 11.736 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.074 -1.151 12.740 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.913 -2.436 12.392 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.028 -4.084 10.151 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.447 -4.081 10.940 1.00 0.00 H new ATOM 192 N MET A 12 19.245 -3.574 6.507 1.00 0.00 N ATOM 193 CA MET A 12 18.282 -4.619 6.155 1.00 0.00 C ATOM 194 C MET A 12 18.986 -5.804 5.495 1.00 0.00 C ATOM 195 O MET A 12 19.960 -5.634 4.760 1.00 0.00 O ATOM 196 CB MET A 12 17.220 -4.060 5.202 1.00 0.00 C ATOM 197 CG MET A 12 16.463 -2.903 5.869 1.00 0.00 C ATOM 198 SD MET A 12 15.615 -3.492 7.358 1.00 0.00 S ATOM 199 CE MET A 12 14.881 -1.909 7.842 1.00 0.00 C ATOM 0 H MET A 12 19.383 -2.865 5.787 1.00 0.00 H new ATOM 0 HA MET A 12 17.802 -4.961 7.072 1.00 0.00 H new ATOM 0 HB2 MET A 12 17.693 -3.713 4.283 1.00 0.00 H new ATOM 0 HB3 MET A 12 16.521 -4.848 4.923 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.158 -2.105 6.129 1.00 0.00 H new ATOM 0 HG3 MET A 12 15.739 -2.481 5.171 1.00 0.00 H new ATOM 0 HE1 MET A 12 14.301 -2.041 8.756 1.00 0.00 H new ATOM 0 HE2 MET A 12 15.672 -1.179 8.016 1.00 0.00 H new ATOM 0 HE3 MET A 12 14.227 -1.553 7.046 1.00 0.00 H new ATOM 209 N ARG A 13 18.484 -7.006 5.772 1.00 0.00 N ATOM 210 CA ARG A 13 19.060 -8.230 5.215 1.00 0.00 C ATOM 211 C ARG A 13 18.435 -8.473 3.844 1.00 0.00 C ATOM 212 O ARG A 13 17.214 -8.556 3.723 1.00 0.00 O ATOM 213 CB ARG A 13 18.778 -9.372 6.217 1.00 0.00 C ATOM 214 CG ARG A 13 19.415 -10.735 5.840 1.00 0.00 C ATOM 215 CD ARG A 13 18.837 -11.353 4.559 1.00 0.00 C ATOM 216 NE ARG A 13 19.398 -12.689 4.351 1.00 0.00 N ATOM 217 CZ ARG A 13 19.155 -13.687 5.200 1.00 0.00 C ATOM 218 NH1 ARG A 13 19.726 -14.846 5.022 1.00 0.00 N ATOM 219 NH2 ARG A 13 18.325 -13.520 6.194 1.00 0.00 N ATOM 0 H ARG A 13 17.679 -7.159 6.379 1.00 0.00 H new ATOM 0 HA ARG A 13 20.138 -8.163 5.072 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.144 -9.074 7.199 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.699 -9.502 6.305 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.490 -10.602 5.716 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.274 -11.433 6.665 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.751 -11.413 4.632 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.064 -10.717 3.704 1.00 0.00 H new ATOM 0 HE ARG A 13 19.989 -12.860 3.537 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.358 -14.988 4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 13 19.541 -15.611 5.671 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.859 -12.622 6.324 1.00 0.00 H new ATOM 0 HH22 ARG A 13 18.143 -14.287 6.841 1.00 0.00 H new HETATM 233 N DAL A 14 19.305 -8.569 2.822 1.00 0.00 N HETATM 234 CA DAL A 14 18.894 -8.784 1.416 1.00 0.00 C HETATM 235 CB DAL A 14 17.452 -8.307 1.173 1.00 0.00 C HETATM 236 C DAL A 14 19.012 -10.249 0.999 1.00 0.00 C HETATM 237 O DAL A 14 19.804 -11.012 1.550 1.00 0.00 O HETATM 0 HB3 DAL A 14 16.772 -8.861 1.820 1.00 0.00 H new HETATM 0 HB2 DAL A 14 17.379 -7.242 1.395 1.00 0.00 H new HETATM 0 HB1 DAL A 14 17.182 -8.479 0.131 1.00 0.00 H new HETATM 0 HA DAL A 14 19.578 -8.193 0.807 1.00 0.00 H new HETATM 0 H2 DAL A 14 20.240 -8.840 3.127 1.00 0.00 H new ATOM 243 N SER A 15 18.208 -10.622 0.011 1.00 0.00 N ATOM 244 CA SER A 15 18.194 -11.991 -0.497 1.00 0.00 C ATOM 245 C SER A 15 19.528 -12.396 -1.111 1.00 0.00 C ATOM 246 O SER A 15 19.980 -13.529 -0.942 1.00 0.00 O ATOM 247 CB SER A 15 17.100 -12.129 -1.553 1.00 0.00 C ATOM 248 OG SER A 15 17.370 -11.237 -2.628 1.00 0.00 O ATOM 0 H SER A 15 17.554 -9.994 -0.457 1.00 0.00 H new ATOM 0 HA SER A 15 18.003 -12.650 0.350 1.00 0.00 H new ATOM 0 HB2 SER A 15 17.058 -13.155 -1.918 1.00 0.00 H new ATOM 0 HB3 SER A 15 16.127 -11.906 -1.116 1.00 0.00 H new ATOM 0 HG SER A 15 16.671 -11.324 -3.309 1.00 0.00 H new ATOM 254 N HIS A 16 20.144 -11.476 -1.830 1.00 0.00 N ATOM 255 CA HIS A 16 21.428 -11.758 -2.481 1.00 0.00 C ATOM 256 C HIS A 16 22.233 -10.481 -2.703 1.00 0.00 C ATOM 257 O HIS A 16 22.853 -10.301 -3.751 1.00 0.00 O ATOM 258 CB HIS A 16 21.193 -12.451 -3.824 1.00 0.00 C ATOM 259 CG HIS A 16 20.375 -11.563 -4.720 1.00 0.00 C ATOM 260 ND1 HIS A 16 19.092 -11.157 -4.390 1.00 0.00 N ATOM 261 CD2 HIS A 16 20.645 -10.995 -5.942 1.00 0.00 C ATOM 262 CE1 HIS A 16 18.641 -10.382 -5.393 1.00 0.00 C ATOM 263 NE2 HIS A 16 19.548 -10.251 -6.364 1.00 0.00 N ATOM 0 H HIS A 16 19.787 -10.533 -1.982 1.00 0.00 H new ATOM 0 HA HIS A 16 21.998 -12.413 -1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 16 22.148 -12.680 -4.297 1.00 0.00 H new ATOM 0 HB3 HIS A 16 20.679 -13.399 -3.669 1.00 0.00 H new ATOM 0 HD1 HIS A 16 18.582 -11.401 -3.541 1.00 0.00 H new ATOM 0 HD2 HIS A 16 21.568 -11.109 -6.491 1.00 0.00 H new ATOM 0 HE1 HIS A 16 17.664 -9.922 -5.411 1.00 0.00 H new HETATM 271 N DAL A 17 22.222 -9.602 -1.710 1.00 0.00 N HETATM 272 CA DAL A 17 22.958 -8.346 -1.800 1.00 0.00 C HETATM 273 CB DAL A 17 22.688 -7.515 -0.536 1.00 0.00 C HETATM 274 C DAL A 17 22.560 -7.571 -3.060 1.00 0.00 C HETATM 275 O DAL A 17 21.958 -8.126 -3.978 1.00 0.00 O HETATM 0 HB3 DAL A 17 21.620 -7.310 -0.457 1.00 0.00 H new HETATM 0 HB2 DAL A 17 23.017 -8.071 0.342 1.00 0.00 H new HETATM 0 HB1 DAL A 17 23.235 -6.574 -0.596 1.00 0.00 H new HETATM 0 HA DAL A 17 24.025 -8.557 -1.870 1.00 0.00 H new HETATM 0 H DAL A 17 21.647 -9.798 -0.891 1.00 0.00 H new ATOM 281 N PHE A 18 22.909 -6.286 -3.091 1.00 0.00 N ATOM 282 CA PHE A 18 22.602 -5.420 -4.236 1.00 0.00 C ATOM 283 C PHE A 18 23.755 -4.457 -4.477 1.00 0.00 C ATOM 284 O PHE A 18 24.760 -4.487 -3.770 1.00 0.00 O ATOM 285 CB PHE A 18 21.334 -4.582 -4.004 1.00 0.00 C ATOM 286 CG PHE A 18 20.144 -5.473 -3.738 1.00 0.00 C ATOM 287 CD1 PHE A 18 20.083 -6.218 -2.559 1.00 0.00 C ATOM 288 CD2 PHE A 18 19.121 -5.586 -4.688 1.00 0.00 C ATOM 289 CE1 PHE A 18 19.003 -7.067 -2.323 1.00 0.00 C ATOM 290 CE2 PHE A 18 18.036 -6.431 -4.449 1.00 0.00 C ATOM 291 CZ PHE A 18 17.979 -7.172 -3.266 1.00 0.00 C ATOM 0 H PHE A 18 23.407 -5.817 -2.334 1.00 0.00 H new ATOM 0 HA PHE A 18 22.444 -6.073 -5.094 1.00 0.00 H new ATOM 0 HB2 PHE A 18 21.486 -3.909 -3.160 1.00 0.00 H new ATOM 0 HB3 PHE A 18 21.140 -3.959 -4.877 1.00 0.00 H new ATOM 0 HD1 PHE A 18 20.874 -6.136 -1.828 1.00 0.00 H new ATOM 0 HD2 PHE A 18 19.172 -5.019 -5.606 1.00 0.00 H new ATOM 0 HE1 PHE A 18 18.958 -7.643 -1.411 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.242 -6.512 -5.177 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.141 -7.827 -3.081 1.00 0.00 H new ATOM 301 N TRP A 19 23.586 -3.582 -5.463 1.00 0.00 N ATOM 302 CA TRP A 19 24.598 -2.574 -5.774 1.00 0.00 C ATOM 303 C TRP A 19 24.257 -1.254 -5.116 1.00 0.00 C ATOM 304 O TRP A 19 23.119 -0.788 -5.172 1.00 0.00 O ATOM 305 CB TRP A 19 24.703 -2.337 -7.279 1.00 0.00 C ATOM 306 CG TRP A 19 25.258 -3.533 -7.958 1.00 0.00 C ATOM 307 CD1 TRP A 19 24.714 -4.768 -7.971 1.00 0.00 C ATOM 308 CD2 TRP A 19 26.482 -3.606 -8.732 1.00 0.00 C ATOM 309 NE1 TRP A 19 25.535 -5.603 -8.712 1.00 0.00 N ATOM 310 CE2 TRP A 19 26.640 -4.928 -9.202 1.00 0.00 C ATOM 311 CE3 TRP A 19 27.465 -2.652 -9.067 1.00 0.00 C ATOM 312 CZ2 TRP A 19 27.736 -5.298 -9.981 1.00 0.00 C ATOM 313 CZ3 TRP A 19 28.567 -3.020 -9.850 1.00 0.00 C ATOM 314 CH2 TRP A 19 28.704 -4.342 -10.307 1.00 0.00 C ATOM 0 H TRP A 19 22.760 -3.549 -6.060 1.00 0.00 H new ATOM 0 HA TRP A 19 25.548 -2.952 -5.396 1.00 0.00 H new ATOM 0 HB2 TRP A 19 23.719 -2.105 -7.686 1.00 0.00 H new ATOM 0 HB3 TRP A 19 25.339 -1.474 -7.473 1.00 0.00 H new ATOM 0 HD1 TRP A 19 23.794 -5.057 -7.486 1.00 0.00 H new ATOM 0 HE1 TRP A 19 25.348 -6.592 -8.876 1.00 0.00 H new ATOM 0 HE3 TRP A 19 27.368 -1.634 -8.719 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 27.837 -6.315 -10.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 29.315 -2.284 -10.104 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.556 -4.620 -10.910 1.00 0.00 H new ATOM 325 N VAL A 20 25.267 -0.645 -4.513 1.00 0.00 N ATOM 326 CA VAL A 20 25.101 0.643 -3.865 1.00 0.00 C ATOM 327 C VAL A 20 26.302 1.499 -4.209 1.00 0.00 C ATOM 328 O VAL A 20 27.440 1.065 -4.066 1.00 0.00 O ATOM 329 CB VAL A 20 24.993 0.462 -2.349 1.00 0.00 C ATOM 330 CG1 VAL A 20 26.270 -0.185 -1.816 1.00 0.00 C ATOM 331 CG2 VAL A 20 24.791 1.823 -1.684 1.00 0.00 C ATOM 0 H VAL A 20 26.212 -1.025 -4.460 1.00 0.00 H new ATOM 0 HA VAL A 20 24.186 1.124 -4.211 1.00 0.00 H new ATOM 0 HB VAL A 20 24.142 -0.181 -2.122 1.00 0.00 H new ATOM 0 HG11 VAL A 20 26.190 -0.313 -0.736 1.00 0.00 H new ATOM 0 HG12 VAL A 20 26.409 -1.158 -2.287 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.124 0.453 -2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 20 24.714 1.693 -0.605 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.639 2.469 -1.912 1.00 0.00 H new ATOM 0 HG23 VAL A 20 23.876 2.280 -2.060 1.00 0.00 H new ATOM 341 N GLN A 21 26.048 2.707 -4.682 1.00 0.00 N ATOM 342 CA GLN A 21 27.126 3.615 -5.065 1.00 0.00 C ATOM 343 C GLN A 21 26.831 5.006 -4.511 1.00 0.00 C ATOM 344 O GLN A 21 25.687 5.459 -4.542 1.00 0.00 O ATOM 345 CB GLN A 21 27.242 3.642 -6.598 1.00 0.00 C ATOM 346 CG GLN A 21 27.575 2.241 -7.125 1.00 0.00 C ATOM 347 CD GLN A 21 27.683 2.271 -8.646 1.00 0.00 C ATOM 348 OE1 GLN A 21 26.722 2.625 -9.328 1.00 0.00 O ATOM 349 NE2 GLN A 21 28.799 1.915 -9.219 1.00 0.00 N ATOM 0 H GLN A 21 25.109 3.085 -4.811 1.00 0.00 H new ATOM 0 HA GLN A 21 28.076 3.274 -4.653 1.00 0.00 H new ATOM 0 HB2 GLN A 21 26.307 3.991 -7.035 1.00 0.00 H new ATOM 0 HB3 GLN A 21 28.017 4.346 -6.900 1.00 0.00 H new ATOM 0 HG2 GLN A 21 28.513 1.893 -6.692 1.00 0.00 H new ATOM 0 HG3 GLN A 21 26.802 1.535 -6.820 1.00 0.00 H new ATOM 0 HE21 GLN A 21 29.594 1.622 -8.650 1.00 0.00 H new ATOM 0 HE22 GLN A 21 28.877 1.929 -10.236 1.00 0.00 H new ATOM 358 N VAL A 22 27.857 5.677 -3.983 1.00 0.00 N ATOM 359 CA VAL A 22 27.668 7.009 -3.406 1.00 0.00 C ATOM 360 C VAL A 22 27.914 8.092 -4.467 1.00 0.00 C ATOM 361 O VAL A 22 29.021 8.190 -4.995 1.00 0.00 O ATOM 362 CB VAL A 22 28.647 7.193 -2.222 1.00 0.00 C ATOM 363 CG1 VAL A 22 28.336 6.145 -1.155 1.00 0.00 C ATOM 364 CG2 VAL A 22 30.087 6.998 -2.705 1.00 0.00 C ATOM 0 H VAL A 22 28.814 5.326 -3.943 1.00 0.00 H new ATOM 0 HA VAL A 22 26.642 7.105 -3.050 1.00 0.00 H new ATOM 0 HB VAL A 22 28.535 8.196 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 22 29.021 6.266 -0.316 1.00 0.00 H new ATOM 0 HG12 VAL A 22 27.311 6.272 -0.808 1.00 0.00 H new ATOM 0 HG13 VAL A 22 28.454 5.148 -1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 22 30.772 7.129 -1.868 1.00 0.00 H new ATOM 0 HG22 VAL A 22 30.201 5.994 -3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 22 30.314 7.732 -3.478 1.00 0.00 H new HETATM 374 N DPR A 23 26.937 8.911 -4.812 1.00 0.00 N HETATM 375 CA DPR A 23 27.164 9.969 -5.833 1.00 0.00 C HETATM 376 CB DPR A 23 25.883 10.816 -5.795 1.00 0.00 C HETATM 377 CG DPR A 23 24.833 9.903 -5.256 1.00 0.00 C HETATM 378 CD DPR A 23 25.543 8.928 -4.311 1.00 0.00 C HETATM 379 C DPR A 23 27.408 9.359 -7.210 1.00 0.00 C HETATM 380 O DPR A 23 26.466 8.935 -7.879 1.00 0.00 O HETATM 0 HG3 DPR A 23 24.065 10.466 -4.726 1.00 0.00 H new HETATM 0 HG2 DPR A 23 24.335 9.366 -6.063 1.00 0.00 H new HETATM 0 HD3 DPR A 23 25.092 7.936 -4.346 1.00 0.00 H new HETATM 0 HD2 DPR A 23 25.493 9.265 -3.276 1.00 0.00 H new HETATM 0 HB3 DPR A 23 26.008 11.693 -5.159 1.00 0.00 H new HETATM 0 HB2 DPR A 23 25.619 11.178 -6.789 1.00 0.00 H new HETATM 0 HA DPR A 23 28.050 10.569 -5.628 1.00 0.00 H new HETATM 388 CAA 4G6 A 24 28.651 9.707 -10.051 1.00 0.00 C HETATM 389 CAF 4G6 A 24 29.008 8.731 -8.928 1.00 0.00 C HETATM 390 CAB 4G6 A 24 28.260 7.417 -9.156 1.00 0.00 C HETATM 391 NAD 4G6 A 24 28.648 9.306 -7.624 1.00 0.00 N HETATM 392 CAE 4G6 A 24 30.512 8.454 -8.985 1.00 0.00 C HETATM 393 NAC 4G6 A 24 31.044 8.131 -7.653 1.00 0.00 N ATOM 404 N LYS A 25 32.955 5.530 -6.027 1.00 0.00 N ATOM 405 CA LYS A 25 32.467 6.904 -6.117 1.00 0.00 C ATOM 406 C LYS A 25 31.940 7.188 -7.524 1.00 0.00 C ATOM 407 O LYS A 25 32.359 6.553 -8.492 1.00 0.00 O ATOM 408 CB LYS A 25 33.628 7.862 -5.808 1.00 0.00 C ATOM 409 CG LYS A 25 33.179 9.338 -5.855 1.00 0.00 C ATOM 410 CD LYS A 25 32.071 9.678 -4.823 1.00 0.00 C ATOM 411 CE LYS A 25 32.501 9.416 -3.358 1.00 0.00 C ATOM 412 NZ LYS A 25 32.771 7.971 -3.082 1.00 0.00 N ATOM 0 HA LYS A 25 31.657 7.047 -5.402 1.00 0.00 H new ATOM 0 HB2 LYS A 25 34.033 7.636 -4.822 1.00 0.00 H new ATOM 0 HB3 LYS A 25 34.432 7.703 -6.527 1.00 0.00 H new ATOM 0 HG2 LYS A 25 34.042 9.979 -5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 25 32.815 9.568 -6.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 31.792 10.726 -4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 25 31.183 9.087 -5.045 1.00 0.00 H new ATOM 0 HE2 LYS A 25 33.397 9.997 -3.138 1.00 0.00 H new ATOM 0 HE3 LYS A 25 31.719 9.769 -2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 32.492 7.746 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 32.224 7.383 -3.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 33.785 7.778 -3.205 1.00 0.00 H new ATOM 426 N GLU A 26 32.301 2.346 -4.439 1.00 0.00 N ATOM 427 CA GLU A 26 32.855 3.161 -5.518 1.00 0.00 C ATOM 428 C GLU A 26 32.197 4.539 -5.555 1.00 0.00 C ATOM 429 O GLU A 26 31.038 4.702 -5.162 1.00 0.00 O ATOM 430 CB GLU A 26 32.671 2.468 -6.876 1.00 0.00 C ATOM 431 CG GLU A 26 33.393 1.114 -6.892 1.00 0.00 C ATOM 432 CD GLU A 26 32.811 0.179 -5.837 1.00 0.00 C ATOM 433 OE1 GLU A 26 31.622 -0.091 -5.904 1.00 0.00 O ATOM 434 OE2 GLU A 26 33.561 -0.255 -4.979 1.00 0.00 O ATOM 0 HA GLU A 26 33.920 3.283 -5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 26 31.609 2.323 -7.076 1.00 0.00 H new ATOM 0 HB3 GLU A 26 33.061 3.104 -7.671 1.00 0.00 H new ATOM 0 HG2 GLU A 26 33.301 0.659 -7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 26 34.457 1.262 -6.707 1.00 0.00 H new ATOM 441 N PHE A 27 30.909 -0.205 -3.446 1.00 0.00 N ATOM 442 CA PHE A 27 30.569 1.204 -3.191 1.00 0.00 C ATOM 443 C PHE A 27 31.007 2.063 -4.375 1.00 0.00 C ATOM 444 O PHE A 27 30.192 2.461 -5.202 1.00 0.00 O ATOM 445 CB PHE A 27 31.265 1.730 -1.926 1.00 0.00 C ATOM 446 CG PHE A 27 30.785 1.075 -0.638 1.00 0.00 C ATOM 447 CD1 PHE A 27 31.398 1.464 0.560 1.00 0.00 C ATOM 448 CD2 PHE A 27 29.728 0.140 -0.600 1.00 0.00 C ATOM 449 CE1 PHE A 27 30.972 0.936 1.776 1.00 0.00 C ATOM 450 CE2 PHE A 27 29.311 -0.385 0.624 1.00 0.00 C ATOM 451 CZ PHE A 27 29.930 0.015 1.805 1.00 0.00 C ATOM 0 HA PHE A 27 29.490 1.262 -3.052 1.00 0.00 H new ATOM 0 HB2 PHE A 27 32.339 1.573 -2.023 1.00 0.00 H new ATOM 0 HB3 PHE A 27 31.105 2.806 -1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 27 32.207 2.179 0.540 1.00 0.00 H new ATOM 0 HD2 PHE A 27 29.244 -0.168 -1.515 1.00 0.00 H new ATOM 0 HE1 PHE A 27 31.450 1.241 2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 27 28.506 -1.104 0.655 1.00 0.00 H new ATOM 0 HZ PHE A 27 29.599 -0.392 2.749 1.00 0.00 H new ATOM 461 N LYS A 28 30.411 -3.432 -2.964 1.00 0.00 N ATOM 462 CA LYS A 28 30.549 -2.518 -4.098 1.00 0.00 C ATOM 463 C LYS A 28 29.996 -1.119 -3.800 1.00 0.00 C ATOM 464 O LYS A 28 28.794 -0.864 -3.943 1.00 0.00 O ATOM 465 CB LYS A 28 29.807 -3.086 -5.317 1.00 0.00 C ATOM 466 CG LYS A 28 30.321 -4.490 -5.710 1.00 0.00 C ATOM 467 CD LYS A 28 31.802 -4.466 -6.123 1.00 0.00 C ATOM 468 CE LYS A 28 32.223 -5.873 -6.553 1.00 0.00 C ATOM 469 NZ LYS A 28 33.658 -5.861 -6.953 1.00 0.00 N ATOM 0 HA LYS A 28 31.616 -2.424 -4.298 1.00 0.00 H new ATOM 0 HB2 LYS A 28 28.740 -3.139 -5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 28 29.926 -2.407 -6.162 1.00 0.00 H new ATOM 0 HG2 LYS A 28 30.190 -5.172 -4.870 1.00 0.00 H new ATOM 0 HG3 LYS A 28 29.721 -4.878 -6.533 1.00 0.00 H new ATOM 0 HD2 LYS A 28 31.953 -3.761 -6.941 1.00 0.00 H new ATOM 0 HD3 LYS A 28 32.419 -4.126 -5.291 1.00 0.00 H new ATOM 0 HE2 LYS A 28 32.068 -6.577 -5.735 1.00 0.00 H new ATOM 0 HE3 LYS A 28 31.605 -6.211 -7.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 33.945 -6.817 -7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 33.792 -5.202 -7.746 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 34.240 -5.556 -6.147 1.00 0.00 H new ATOM 483 N HIS A 29 30.635 -4.908 -0.805 1.00 0.00 N ATOM 484 CA HIS A 29 29.267 -4.700 -1.257 1.00 0.00 C ATOM 485 C HIS A 29 29.241 -3.684 -2.407 1.00 0.00 C ATOM 486 O HIS A 29 28.198 -3.179 -2.804 1.00 0.00 O ATOM 487 CB HIS A 29 28.429 -4.251 -0.054 1.00 0.00 C ATOM 488 CG HIS A 29 26.971 -4.145 -0.403 1.00 0.00 C ATOM 489 ND1 HIS A 29 26.477 -3.252 -1.336 1.00 0.00 N ATOM 490 CD2 HIS A 29 25.885 -4.843 0.053 1.00 0.00 C ATOM 491 CE1 HIS A 29 25.150 -3.435 -1.415 1.00 0.00 C ATOM 492 NE2 HIS A 29 24.734 -4.395 -0.586 1.00 0.00 N ATOM 0 HA HIS A 29 28.839 -5.622 -1.650 1.00 0.00 H new ATOM 0 HB2 HIS A 29 28.557 -4.960 0.764 1.00 0.00 H new ATOM 0 HB3 HIS A 29 28.790 -3.286 0.301 1.00 0.00 H new ATOM 0 HD1 HIS A 29 27.023 -2.575 -1.869 1.00 0.00 H new ATOM 0 HD2 HIS A 29 25.917 -5.625 0.798 1.00 0.00 H new ATOM 0 HE1 HIS A 29 24.499 -2.874 -2.069 1.00 0.00 H new HETATM 500 C ACE A 30 31.453 -3.885 -0.573 1.00 0.00 C HETATM 501 O ACE A 30 31.118 -2.710 -0.721 1.00 0.00 O HETATM 502 CH3 ACE A 30 32.857 -4.242 -0.095 1.00 0.00 C HETATM 0 H1 ACE A 30 32.792 -4.800 0.839 1.00 0.00 H new HETATM 0 H2 ACE A 30 33.354 -4.853 -0.849 1.00 0.00 H new HETATM 0 H3 ACE A 30 33.429 -3.329 0.067 1.00 0.00 H new TER 506 ACE A 30