USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 hydrogens (0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0779 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= -0.134 (180deg=-0.134) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -100:sc= 0.835 USER MOD Single : A 10 SER OG : rot 93:sc= 1.21 USER MOD Single : A 15 GLN : amide:sc= -0.014 K(o=-0.014,f=-1.5!) USER MOD Single : A 22 THR OG1 : rot 86:sc= 1.13 USER MOD Single : A 23 SER OG : rot 81:sc= 1.3 USER MOD Single : A 24 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.481 4.923 -4.827 1.00 0.00 N ATOM 2 CA GLY A 1 16.036 3.978 -5.946 1.00 0.00 C ATOM 3 C GLY A 1 15.368 4.536 -7.157 1.00 0.00 C ATOM 4 O GLY A 1 14.605 3.863 -7.821 1.00 0.00 O ATOM 0 H1 GLY A 1 16.925 4.373 -4.064 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.166 5.609 -5.204 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.654 5.430 -4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.917 3.432 -6.282 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.357 3.248 -5.506 1.00 0.00 H new ATOM 10 N SER A 2 15.634 5.773 -7.479 1.00 0.00 N ATOM 11 CA SER A 2 14.997 6.384 -8.680 1.00 0.00 C ATOM 12 C SER A 2 13.485 6.484 -8.463 1.00 0.00 C ATOM 13 O SER A 2 12.918 5.781 -7.651 1.00 0.00 O ATOM 14 CB SER A 2 15.279 5.513 -9.904 1.00 0.00 C ATOM 15 OG SER A 2 16.590 4.972 -9.801 1.00 0.00 O ATOM 0 H SER A 2 16.264 6.386 -6.963 1.00 0.00 H new ATOM 0 HA SER A 2 15.407 7.381 -8.840 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.545 4.710 -9.970 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.187 6.104 -10.815 1.00 0.00 H new ATOM 0 HG SER A 2 16.775 4.411 -10.583 1.00 0.00 H new ATOM 21 N GLU A 3 12.828 7.353 -9.183 1.00 0.00 N ATOM 22 CA GLU A 3 11.354 7.495 -9.017 1.00 0.00 C ATOM 23 C GLU A 3 10.670 6.174 -9.371 1.00 0.00 C ATOM 24 O GLU A 3 9.507 5.969 -9.084 1.00 0.00 O ATOM 25 CB GLU A 3 10.839 8.600 -9.944 1.00 0.00 C ATOM 26 CG GLU A 3 9.488 9.106 -9.433 1.00 0.00 C ATOM 27 CD GLU A 3 9.704 10.354 -8.574 1.00 0.00 C ATOM 28 OE1 GLU A 3 10.507 10.286 -7.659 1.00 0.00 O ATOM 29 OE2 GLU A 3 9.061 11.355 -8.846 1.00 0.00 O ATOM 0 H GLU A 3 13.248 7.970 -9.878 1.00 0.00 H new ATOM 0 HA GLU A 3 11.130 7.754 -7.982 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.556 9.420 -9.983 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.736 8.219 -10.960 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.833 9.338 -10.273 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.994 8.330 -8.848 1.00 0.00 H new ATOM 36 N LYS A 4 11.382 5.274 -9.992 1.00 0.00 N ATOM 37 CA LYS A 4 10.770 3.967 -10.364 1.00 0.00 C ATOM 38 C LYS A 4 10.603 3.106 -9.111 1.00 0.00 C ATOM 39 O LYS A 4 9.530 2.614 -8.823 1.00 0.00 O ATOM 40 CB LYS A 4 11.677 3.244 -11.364 1.00 0.00 C ATOM 41 CG LYS A 4 11.878 4.120 -12.601 1.00 0.00 C ATOM 42 CD LYS A 4 13.299 4.688 -12.601 1.00 0.00 C ATOM 43 CE LYS A 4 13.404 5.802 -13.643 1.00 0.00 C ATOM 44 NZ LYS A 4 14.363 6.838 -13.167 1.00 0.00 N ATOM 0 H LYS A 4 12.360 5.387 -10.258 1.00 0.00 H new ATOM 0 HA LYS A 4 9.794 4.140 -10.818 1.00 0.00 H new ATOM 0 HB2 LYS A 4 12.639 3.022 -10.903 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.233 2.290 -11.650 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.709 3.535 -13.505 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.151 4.932 -12.606 1.00 0.00 H new ATOM 0 HD2 LYS A 4 13.547 5.076 -11.613 1.00 0.00 H new ATOM 0 HD3 LYS A 4 14.017 3.899 -12.823 1.00 0.00 H new ATOM 0 HE2 LYS A 4 13.738 5.393 -14.596 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.424 6.249 -13.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.435 7.596 -13.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 14.026 7.236 -12.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 15.299 6.406 -13.026 1.00 0.00 H new ATOM 58 N MET A 5 11.657 2.915 -8.366 1.00 0.00 N ATOM 59 CA MET A 5 11.561 2.083 -7.134 1.00 0.00 C ATOM 60 C MET A 5 10.733 2.819 -6.080 1.00 0.00 C ATOM 61 O MET A 5 10.184 2.219 -5.177 1.00 0.00 O ATOM 62 CB MET A 5 12.966 1.824 -6.587 1.00 0.00 C ATOM 63 CG MET A 5 13.021 0.429 -5.965 1.00 0.00 C ATOM 64 SD MET A 5 12.772 0.555 -4.177 1.00 0.00 S ATOM 65 CE MET A 5 14.219 -0.410 -3.678 1.00 0.00 C ATOM 0 H MET A 5 12.582 3.300 -8.558 1.00 0.00 H new ATOM 0 HA MET A 5 11.080 1.135 -7.374 1.00 0.00 H new ATOM 0 HB2 MET A 5 13.701 1.906 -7.388 1.00 0.00 H new ATOM 0 HB3 MET A 5 13.222 2.577 -5.841 1.00 0.00 H new ATOM 0 HG2 MET A 5 12.254 -0.208 -6.406 1.00 0.00 H new ATOM 0 HG3 MET A 5 13.983 -0.038 -6.177 1.00 0.00 H new ATOM 0 HE1 MET A 5 14.264 -0.463 -2.590 1.00 0.00 H new ATOM 0 HE2 MET A 5 14.143 -1.417 -4.087 1.00 0.00 H new ATOM 0 HE3 MET A 5 15.123 0.068 -4.055 1.00 0.00 H new ATOM 75 N SER A 6 10.642 4.116 -6.182 1.00 0.00 N ATOM 76 CA SER A 6 9.853 4.889 -5.181 1.00 0.00 C ATOM 77 C SER A 6 8.363 4.808 -5.525 1.00 0.00 C ATOM 78 O SER A 6 7.514 4.816 -4.654 1.00 0.00 O ATOM 79 CB SER A 6 10.301 6.351 -5.200 1.00 0.00 C ATOM 80 OG SER A 6 9.533 7.090 -4.259 1.00 0.00 O ATOM 0 H SER A 6 11.080 4.674 -6.915 1.00 0.00 H new ATOM 0 HA SER A 6 10.018 4.469 -4.189 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.361 6.422 -4.957 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.174 6.769 -6.199 1.00 0.00 H new ATOM 0 HG SER A 6 9.819 8.027 -4.268 1.00 0.00 H new ATOM 86 N THR A 7 8.040 4.728 -6.786 1.00 0.00 N ATOM 87 CA THR A 7 6.606 4.648 -7.182 1.00 0.00 C ATOM 88 C THR A 7 6.129 3.202 -7.051 1.00 0.00 C ATOM 89 O THR A 7 4.948 2.935 -6.939 1.00 0.00 O ATOM 90 CB THR A 7 6.451 5.110 -8.631 1.00 0.00 C ATOM 91 OG1 THR A 7 7.571 4.672 -9.389 1.00 0.00 O ATOM 92 CG2 THR A 7 6.369 6.636 -8.676 1.00 0.00 C ATOM 0 H THR A 7 8.706 4.715 -7.558 1.00 0.00 H new ATOM 0 HA THR A 7 6.009 5.290 -6.534 1.00 0.00 H new ATOM 0 HB THR A 7 5.539 4.687 -9.051 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.202 5.414 -9.498 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.259 6.964 -9.710 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.510 6.971 -8.095 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.280 7.062 -8.256 1.00 0.00 H new ATOM 100 N ALA A 8 7.039 2.268 -7.054 1.00 0.00 N ATOM 101 CA ALA A 8 6.641 0.842 -6.921 1.00 0.00 C ATOM 102 C ALA A 8 6.483 0.520 -5.439 1.00 0.00 C ATOM 103 O ALA A 8 5.561 -0.157 -5.031 1.00 0.00 O ATOM 104 CB ALA A 8 7.726 -0.047 -7.530 1.00 0.00 C ATOM 0 H ALA A 8 8.042 2.432 -7.143 1.00 0.00 H new ATOM 0 HA ALA A 8 5.701 0.662 -7.442 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.436 -1.093 -7.433 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.849 0.200 -8.585 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.668 0.118 -7.007 1.00 0.00 H new ATOM 110 N ILE A 9 7.371 1.019 -4.630 1.00 0.00 N ATOM 111 CA ILE A 9 7.271 0.761 -3.171 1.00 0.00 C ATOM 112 C ILE A 9 6.054 1.507 -2.627 1.00 0.00 C ATOM 113 O ILE A 9 5.396 1.060 -1.708 1.00 0.00 O ATOM 114 CB ILE A 9 8.535 1.263 -2.475 1.00 0.00 C ATOM 115 CG1 ILE A 9 8.713 2.756 -2.763 1.00 0.00 C ATOM 116 CG2 ILE A 9 9.748 0.495 -3.003 1.00 0.00 C ATOM 117 CD1 ILE A 9 8.165 3.571 -1.590 1.00 0.00 C ATOM 0 H ILE A 9 8.162 1.595 -4.917 1.00 0.00 H new ATOM 0 HA ILE A 9 7.165 -0.308 -2.987 1.00 0.00 H new ATOM 0 HB ILE A 9 8.446 1.106 -1.400 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.768 2.984 -2.917 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.191 3.025 -3.682 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.650 0.853 -2.506 1.00 0.00 H new ATOM 0 HG22 ILE A 9 9.621 -0.569 -2.802 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.839 0.652 -4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.292 4.634 -1.795 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.106 3.351 -1.457 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.707 3.310 -0.681 1.00 0.00 H new ATOM 129 N SER A 10 5.747 2.641 -3.197 1.00 0.00 N ATOM 130 CA SER A 10 4.569 3.419 -2.726 1.00 0.00 C ATOM 131 C SER A 10 3.291 2.651 -3.065 1.00 0.00 C ATOM 132 O SER A 10 2.449 2.424 -2.220 1.00 0.00 O ATOM 133 CB SER A 10 4.547 4.780 -3.421 1.00 0.00 C ATOM 134 OG SER A 10 5.669 5.543 -2.998 1.00 0.00 O ATOM 0 H SER A 10 6.263 3.062 -3.970 1.00 0.00 H new ATOM 0 HA SER A 10 4.633 3.565 -1.648 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.569 4.649 -4.503 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.623 5.308 -3.183 1.00 0.00 H new ATOM 0 HG SER A 10 6.410 5.411 -3.626 1.00 0.00 H new ATOM 140 N VAL A 11 3.141 2.244 -4.297 1.00 0.00 N ATOM 141 CA VAL A 11 1.918 1.487 -4.686 1.00 0.00 C ATOM 142 C VAL A 11 1.762 0.275 -3.765 1.00 0.00 C ATOM 143 O VAL A 11 0.665 -0.125 -3.431 1.00 0.00 O ATOM 144 CB VAL A 11 2.050 1.019 -6.139 1.00 0.00 C ATOM 145 CG1 VAL A 11 1.008 -0.063 -6.433 1.00 0.00 C ATOM 146 CG2 VAL A 11 1.821 2.208 -7.076 1.00 0.00 C ATOM 0 H VAL A 11 3.812 2.403 -5.049 1.00 0.00 H new ATOM 0 HA VAL A 11 1.042 2.129 -4.593 1.00 0.00 H new ATOM 0 HB VAL A 11 3.048 0.610 -6.296 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.107 -0.392 -7.468 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.166 -0.911 -5.766 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.008 0.342 -6.275 1.00 0.00 H new ATOM 0 HG21 VAL A 11 1.914 1.879 -8.111 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.822 2.613 -6.913 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.563 2.980 -6.873 1.00 0.00 H new ATOM 156 N LEU A 12 2.852 -0.313 -3.351 1.00 0.00 N ATOM 157 CA LEU A 12 2.764 -1.497 -2.451 1.00 0.00 C ATOM 158 C LEU A 12 2.077 -1.095 -1.144 1.00 0.00 C ATOM 159 O LEU A 12 1.191 -1.772 -0.662 1.00 0.00 O ATOM 160 CB LEU A 12 4.172 -2.014 -2.148 1.00 0.00 C ATOM 161 CG LEU A 12 4.711 -2.775 -3.360 1.00 0.00 C ATOM 162 CD1 LEU A 12 6.172 -3.155 -3.115 1.00 0.00 C ATOM 163 CD2 LEU A 12 3.883 -4.045 -3.572 1.00 0.00 C ATOM 0 H LEU A 12 3.799 -0.024 -3.597 1.00 0.00 H new ATOM 0 HA LEU A 12 2.186 -2.281 -2.939 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.832 -1.181 -1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.151 -2.667 -1.276 1.00 0.00 H new ATOM 0 HG LEU A 12 4.644 -2.143 -4.246 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.557 -3.697 -3.979 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.762 -2.251 -2.962 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.240 -3.787 -2.230 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.266 -4.589 -4.436 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.952 -4.676 -2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.841 -3.775 -3.746 1.00 0.00 H new ATOM 175 N LEU A 13 2.480 0.003 -0.565 1.00 0.00 N ATOM 176 CA LEU A 13 1.849 0.446 0.715 1.00 0.00 C ATOM 177 C LEU A 13 0.433 0.945 0.428 1.00 0.00 C ATOM 178 O LEU A 13 -0.406 1.003 1.304 1.00 0.00 O ATOM 179 CB LEU A 13 2.663 1.584 1.346 1.00 0.00 C ATOM 180 CG LEU A 13 4.116 1.532 0.866 1.00 0.00 C ATOM 181 CD1 LEU A 13 4.973 2.439 1.747 1.00 0.00 C ATOM 182 CD2 LEU A 13 4.635 0.095 0.952 1.00 0.00 C ATOM 0 H LEU A 13 3.217 0.612 -0.920 1.00 0.00 H new ATOM 0 HA LEU A 13 1.820 -0.396 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.221 2.545 1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.629 1.504 2.433 1.00 0.00 H new ATOM 0 HG LEU A 13 4.169 1.872 -0.168 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.008 2.404 1.407 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.605 3.463 1.682 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.919 2.099 2.781 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.669 0.061 0.610 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.583 -0.249 1.985 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.023 -0.551 0.323 1.00 0.00 H new ATOM 194 N ALA A 14 0.165 1.312 -0.792 1.00 0.00 N ATOM 195 CA ALA A 14 -1.195 1.812 -1.139 1.00 0.00 C ATOM 196 C ALA A 14 -2.227 0.707 -0.903 1.00 0.00 C ATOM 197 O ALA A 14 -3.097 0.825 -0.064 1.00 0.00 O ATOM 198 CB ALA A 14 -1.224 2.233 -2.609 1.00 0.00 C ATOM 0 H ALA A 14 0.829 1.288 -1.566 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.435 2.669 -0.510 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.219 2.599 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.493 3.024 -2.775 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.981 1.376 -3.238 1.00 0.00 H new ATOM 204 N GLN A 15 -2.140 -0.368 -1.640 1.00 0.00 N ATOM 205 CA GLN A 15 -3.119 -1.477 -1.460 1.00 0.00 C ATOM 206 C GLN A 15 -2.831 -2.212 -0.148 1.00 0.00 C ATOM 207 O GLN A 15 -3.694 -2.855 0.416 1.00 0.00 O ATOM 208 CB GLN A 15 -2.999 -2.456 -2.629 1.00 0.00 C ATOM 209 CG GLN A 15 -3.790 -1.923 -3.826 1.00 0.00 C ATOM 210 CD GLN A 15 -3.390 -2.692 -5.086 1.00 0.00 C ATOM 211 OE1 GLN A 15 -2.608 -3.619 -5.023 1.00 0.00 O ATOM 212 NE2 GLN A 15 -3.898 -2.344 -6.236 1.00 0.00 N ATOM 0 H GLN A 15 -1.433 -0.525 -2.358 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.128 -1.066 -1.429 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.952 -2.587 -2.901 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.377 -3.436 -2.337 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.860 -2.031 -3.646 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.595 -0.859 -3.959 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -4.555 -1.565 -6.289 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.638 -2.851 -7.082 1.00 0.00 H new ATOM 221 N ALA A 16 -1.624 -2.124 0.342 1.00 0.00 N ATOM 222 CA ALA A 16 -1.283 -2.820 1.616 1.00 0.00 C ATOM 223 C ALA A 16 -1.935 -2.088 2.791 1.00 0.00 C ATOM 224 O ALA A 16 -2.884 -2.562 3.381 1.00 0.00 O ATOM 225 CB ALA A 16 0.236 -2.830 1.801 1.00 0.00 C ATOM 0 H ALA A 16 -0.860 -1.600 -0.085 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.652 -3.845 1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.486 -3.339 2.732 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.701 -3.353 0.966 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.605 -1.805 1.837 1.00 0.00 H new ATOM 231 N VAL A 17 -1.430 -0.935 3.137 1.00 0.00 N ATOM 232 CA VAL A 17 -2.015 -0.170 4.276 1.00 0.00 C ATOM 233 C VAL A 17 -3.510 0.056 4.035 1.00 0.00 C ATOM 234 O VAL A 17 -4.281 0.205 4.961 1.00 0.00 O ATOM 235 CB VAL A 17 -1.310 1.182 4.389 1.00 0.00 C ATOM 236 CG1 VAL A 17 -2.077 2.082 5.358 1.00 0.00 C ATOM 237 CG2 VAL A 17 0.114 0.971 4.908 1.00 0.00 C ATOM 0 H VAL A 17 -0.635 -0.489 2.679 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.881 -0.735 5.198 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.275 1.655 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.573 3.045 5.437 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.091 2.233 4.989 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.115 1.611 6.340 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.618 1.934 4.989 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.077 0.497 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.662 0.332 4.216 1.00 0.00 H new ATOM 247 N PHE A 18 -3.922 0.088 2.798 1.00 0.00 N ATOM 248 CA PHE A 18 -5.365 0.311 2.497 1.00 0.00 C ATOM 249 C PHE A 18 -6.197 -0.845 3.062 1.00 0.00 C ATOM 250 O PHE A 18 -7.036 -0.656 3.919 1.00 0.00 O ATOM 251 CB PHE A 18 -5.556 0.387 0.978 1.00 0.00 C ATOM 252 CG PHE A 18 -7.024 0.278 0.641 1.00 0.00 C ATOM 253 CD1 PHE A 18 -7.987 0.759 1.537 1.00 0.00 C ATOM 254 CD2 PHE A 18 -7.423 -0.304 -0.568 1.00 0.00 C ATOM 255 CE1 PHE A 18 -9.348 0.656 1.223 1.00 0.00 C ATOM 256 CE2 PHE A 18 -8.783 -0.406 -0.882 1.00 0.00 C ATOM 257 CZ PHE A 18 -9.745 0.073 0.014 1.00 0.00 C ATOM 0 H PHE A 18 -3.322 -0.031 1.982 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.693 1.244 2.956 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.155 1.327 0.598 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.001 -0.416 0.492 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.680 1.209 2.470 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.681 -0.675 -1.259 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -10.091 1.026 1.914 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.090 -0.854 -1.815 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.795 -0.007 -0.227 1.00 0.00 H new ATOM 267 N LEU A 19 -5.979 -2.037 2.579 1.00 0.00 N ATOM 268 CA LEU A 19 -6.765 -3.200 3.080 1.00 0.00 C ATOM 269 C LEU A 19 -6.378 -3.509 4.529 1.00 0.00 C ATOM 270 O LEU A 19 -7.086 -4.200 5.233 1.00 0.00 O ATOM 271 CB LEU A 19 -6.481 -4.418 2.201 1.00 0.00 C ATOM 272 CG LEU A 19 -7.062 -4.183 0.808 1.00 0.00 C ATOM 273 CD1 LEU A 19 -6.748 -5.383 -0.087 1.00 0.00 C ATOM 274 CD2 LEU A 19 -8.579 -4.009 0.911 1.00 0.00 C ATOM 0 H LEU A 19 -5.291 -2.256 1.859 1.00 0.00 H new ATOM 0 HA LEU A 19 -7.828 -2.960 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.407 -4.590 2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -6.921 -5.311 2.645 1.00 0.00 H new ATOM 0 HG LEU A 19 -6.620 -3.284 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -7.163 -5.214 -1.081 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -5.668 -5.509 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.189 -6.282 0.342 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -8.994 -3.841 -0.083 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -9.020 -4.908 1.342 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -8.805 -3.154 1.548 1.00 0.00 H new ATOM 286 N LEU A 20 -5.264 -3.004 4.984 1.00 0.00 N ATOM 287 CA LEU A 20 -4.848 -3.275 6.389 1.00 0.00 C ATOM 288 C LEU A 20 -5.818 -2.579 7.345 1.00 0.00 C ATOM 289 O LEU A 20 -6.359 -3.186 8.246 1.00 0.00 O ATOM 290 CB LEU A 20 -3.432 -2.744 6.619 1.00 0.00 C ATOM 291 CG LEU A 20 -2.776 -3.523 7.760 1.00 0.00 C ATOM 292 CD1 LEU A 20 -3.647 -3.425 9.014 1.00 0.00 C ATOM 293 CD2 LEU A 20 -2.627 -4.992 7.357 1.00 0.00 C ATOM 0 H LEU A 20 -4.626 -2.418 4.446 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.861 -4.349 6.572 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.842 -2.845 5.708 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.465 -1.682 6.861 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.793 -3.101 7.967 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.179 -3.980 9.827 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.753 -2.379 9.303 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.631 -3.845 8.807 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.159 -5.547 8.170 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.610 -5.414 7.148 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.005 -5.063 6.465 1.00 0.00 H new ATOM 305 N LEU A 21 -6.044 -1.308 7.151 1.00 0.00 N ATOM 306 CA LEU A 21 -6.983 -0.574 8.046 1.00 0.00 C ATOM 307 C LEU A 21 -8.401 -1.107 7.835 1.00 0.00 C ATOM 308 O LEU A 21 -9.116 -1.385 8.778 1.00 0.00 O ATOM 309 CB LEU A 21 -6.943 0.919 7.713 1.00 0.00 C ATOM 310 CG LEU A 21 -7.964 1.663 8.575 1.00 0.00 C ATOM 311 CD1 LEU A 21 -7.586 1.524 10.050 1.00 0.00 C ATOM 312 CD2 LEU A 21 -7.972 3.144 8.188 1.00 0.00 C ATOM 0 H LEU A 21 -5.620 -0.747 6.412 1.00 0.00 H new ATOM 0 HA LEU A 21 -6.688 -0.720 9.085 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.943 1.315 7.891 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.163 1.073 6.657 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.955 1.238 8.414 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.314 2.054 10.664 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.578 0.470 10.326 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.596 1.949 10.213 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.699 3.676 8.801 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.981 3.568 8.350 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.242 3.244 7.137 1.00 0.00 H new ATOM 324 N THR A 22 -8.814 -1.257 6.605 1.00 0.00 N ATOM 325 CA THR A 22 -10.185 -1.778 6.338 1.00 0.00 C ATOM 326 C THR A 22 -10.259 -3.244 6.768 1.00 0.00 C ATOM 327 O THR A 22 -11.326 -3.810 6.898 1.00 0.00 O ATOM 328 CB THR A 22 -10.494 -1.668 4.843 1.00 0.00 C ATOM 329 OG1 THR A 22 -9.636 -0.700 4.254 1.00 0.00 O ATOM 330 CG2 THR A 22 -11.951 -1.246 4.649 1.00 0.00 C ATOM 0 H THR A 22 -8.262 -1.041 5.775 1.00 0.00 H new ATOM 0 HA THR A 22 -10.913 -1.194 6.900 1.00 0.00 H new ATOM 0 HB THR A 22 -10.333 -2.635 4.367 1.00 0.00 H new ATOM 0 HG1 THR A 22 -8.792 -1.125 3.995 1.00 0.00 H new ATOM 0 HG21 THR A 22 -12.169 -1.168 3.584 1.00 0.00 H new ATOM 0 HG22 THR A 22 -12.608 -1.989 5.100 1.00 0.00 H new ATOM 0 HG23 THR A 22 -12.116 -0.279 5.124 1.00 0.00 H new ATOM 338 N SER A 23 -9.132 -3.863 6.990 1.00 0.00 N ATOM 339 CA SER A 23 -9.134 -5.291 7.411 1.00 0.00 C ATOM 340 C SER A 23 -9.466 -5.383 8.902 1.00 0.00 C ATOM 341 O SER A 23 -10.509 -5.875 9.285 1.00 0.00 O ATOM 342 CB SER A 23 -7.754 -5.901 7.156 1.00 0.00 C ATOM 343 OG SER A 23 -7.745 -6.526 5.879 1.00 0.00 O ATOM 0 H SER A 23 -8.209 -3.440 6.898 1.00 0.00 H new ATOM 0 HA SER A 23 -9.883 -5.837 6.838 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.988 -5.127 7.200 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.517 -6.629 7.932 1.00 0.00 H new ATOM 0 HG SER A 23 -7.607 -5.849 5.184 1.00 0.00 H new ATOM 349 N GLN A 24 -8.587 -4.916 9.745 1.00 0.00 N ATOM 350 CA GLN A 24 -8.852 -4.978 11.210 1.00 0.00 C ATOM 351 C GLN A 24 -9.824 -3.862 11.606 1.00 0.00 C ATOM 352 O GLN A 24 -10.231 -3.758 12.745 1.00 0.00 O ATOM 353 CB GLN A 24 -7.537 -4.802 11.969 1.00 0.00 C ATOM 354 CG GLN A 24 -6.500 -5.792 11.432 1.00 0.00 C ATOM 355 CD GLN A 24 -5.476 -6.104 12.524 1.00 0.00 C ATOM 356 OE1 GLN A 24 -5.302 -5.256 13.500 1.00 0.00 O flip ATOM 357 NE2 GLN A 24 -4.828 -7.130 12.488 1.00 0.00 N flip ATOM 0 H GLN A 24 -7.696 -4.494 9.483 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.292 -5.944 11.459 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.173 -3.781 11.855 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -7.695 -4.967 13.035 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.992 -6.709 11.108 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.000 -5.373 10.559 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -4.964 -7.793 11.725 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -4.147 -7.329 13.221 1.00 0.00 H new ATOM 366 N ARG A 25 -10.198 -3.027 10.675 1.00 0.00 N ATOM 367 CA ARG A 25 -11.143 -1.922 11.003 1.00 0.00 C ATOM 368 C ARG A 25 -12.049 -1.652 9.801 1.00 0.00 C ATOM 369 O ARG A 25 -13.030 -2.362 9.652 1.00 0.00 O ATOM 370 CB ARG A 25 -10.351 -0.656 11.338 1.00 0.00 C ATOM 371 CG ARG A 25 -10.705 -0.189 12.752 1.00 0.00 C ATOM 372 CD ARG A 25 -9.587 -0.587 13.715 1.00 0.00 C ATOM 373 NE ARG A 25 -8.725 0.596 13.994 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.545 0.432 14.527 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.227 -0.712 15.067 1.00 0.00 N ATOM 376 NH2 ARG A 25 -6.683 1.412 14.519 1.00 0.00 N ATOM 377 OXT ARG A 25 -11.747 -0.739 9.051 1.00 0.00 O ATOM 0 H ARG A 25 -9.891 -3.062 9.703 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.752 -2.208 11.861 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.282 -0.854 11.267 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.579 0.129 10.617 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.843 0.892 12.765 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.648 -0.635 13.068 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.011 -0.968 14.644 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.991 -1.391 13.284 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.057 1.534 13.768 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.900 -1.478 15.073 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.305 -0.841 15.484 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.931 2.306 14.096 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.761 1.284 14.936 1.00 0.00 H new TER 391 ARG A 25