USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -1.23 USER MOD Single : A 5 GLN : amide:sc= 0.4 K(o=0.4,f=-0.2) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -173:sc= 0 (180deg=-0.0914) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=0.9) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 14.225 1.535 -6.322 1.00 0.00 N ATOM 2 CA GLU A 1 13.388 0.779 -5.354 1.00 0.00 C ATOM 3 C GLU A 1 14.021 0.769 -3.967 1.00 0.00 C ATOM 4 O GLU A 1 15.039 0.113 -3.742 1.00 0.00 O ATOM 5 CB GLU A 1 13.220 -0.652 -5.868 1.00 0.00 C ATOM 6 CG GLU A 1 12.053 -1.393 -5.237 1.00 0.00 C ATOM 7 CD GLU A 1 10.867 -1.519 -6.173 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.289 -0.475 -6.543 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.516 -2.661 -6.537 1.00 0.00 O ATOM 0 H1 GLU A 1 13.769 1.525 -7.257 1.00 0.00 H new ATOM 0 H2 GLU A 1 14.329 2.518 -5.998 1.00 0.00 H new ATOM 0 H3 GLU A 1 15.164 1.092 -6.389 1.00 0.00 H new ATOM 0 HA GLU A 1 12.416 1.264 -5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.082 -0.627 -6.949 1.00 0.00 H new ATOM 0 HB3 GLU A 1 14.138 -1.208 -5.677 1.00 0.00 H new ATOM 0 HG2 GLU A 1 12.380 -2.388 -4.935 1.00 0.00 H new ATOM 0 HG3 GLU A 1 11.743 -0.871 -4.332 1.00 0.00 H new ATOM 18 N THR A 2 13.412 1.500 -3.039 1.00 0.00 N ATOM 19 CA THR A 2 13.915 1.577 -1.672 1.00 0.00 C ATOM 20 C THR A 2 12.945 0.912 -0.698 1.00 0.00 C ATOM 21 O THR A 2 11.739 0.870 -0.942 1.00 0.00 O ATOM 22 CB THR A 2 14.144 3.037 -1.271 1.00 0.00 C ATOM 23 OG1 THR A 2 14.259 3.162 0.135 1.00 0.00 O ATOM 24 CG2 THR A 2 13.038 3.966 -1.725 1.00 0.00 C ATOM 0 H THR A 2 12.569 2.048 -3.209 1.00 0.00 H new ATOM 0 HA THR A 2 14.865 1.045 -1.629 1.00 0.00 H new ATOM 0 HB THR A 2 15.068 3.328 -1.770 1.00 0.00 H new ATOM 0 HG1 THR A 2 14.407 4.102 0.369 1.00 0.00 H new ATOM 0 HG21 THR A 2 13.265 4.984 -1.408 1.00 0.00 H new ATOM 0 HG22 THR A 2 12.959 3.934 -2.812 1.00 0.00 H new ATOM 0 HG23 THR A 2 12.093 3.650 -1.283 1.00 0.00 H new ATOM 32 N PRO A 3 13.462 0.382 0.425 1.00 0.00 N ATOM 33 CA PRO A 3 12.635 -0.285 1.437 1.00 0.00 C ATOM 34 C PRO A 3 11.434 0.557 1.856 1.00 0.00 C ATOM 35 O PRO A 3 10.302 0.074 1.876 1.00 0.00 O ATOM 36 CB PRO A 3 13.597 -0.467 2.613 1.00 0.00 C ATOM 37 CG PRO A 3 14.947 -0.526 1.988 1.00 0.00 C ATOM 38 CD PRO A 3 14.890 0.388 0.795 1.00 0.00 C ATOM 0 HA PRO A 3 12.210 -1.217 1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 3 13.522 0.361 3.318 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.377 -1.379 3.168 1.00 0.00 H new ATOM 0 HG2 PRO A 3 15.717 -0.204 2.690 1.00 0.00 H new ATOM 0 HG3 PRO A 3 15.194 -1.544 1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.237 1.392 1.041 1.00 0.00 H new ATOM 0 HD3 PRO A 3 15.517 0.025 -0.019 1.00 0.00 H new ATOM 46 N ALA A 4 11.689 1.819 2.189 1.00 0.00 N ATOM 47 CA ALA A 4 10.627 2.728 2.607 1.00 0.00 C ATOM 48 C ALA A 4 9.537 2.825 1.545 1.00 0.00 C ATOM 49 O ALA A 4 8.348 2.850 1.862 1.00 0.00 O ATOM 50 CB ALA A 4 11.200 4.105 2.906 1.00 0.00 C ATOM 0 H ALA A 4 12.620 2.235 2.178 1.00 0.00 H new ATOM 0 HA ALA A 4 10.177 2.328 3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.397 4.774 3.217 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.937 4.027 3.705 1.00 0.00 H new ATOM 0 HB3 ALA A 4 11.677 4.503 2.010 1.00 0.00 H new ATOM 56 N GLN A 5 9.951 2.879 0.283 1.00 0.00 N ATOM 57 CA GLN A 5 9.011 2.972 -0.827 1.00 0.00 C ATOM 58 C GLN A 5 8.136 1.725 -0.901 1.00 0.00 C ATOM 59 O GLN A 5 6.910 1.816 -0.967 1.00 0.00 O ATOM 60 CB GLN A 5 9.764 3.162 -2.145 1.00 0.00 C ATOM 61 CG GLN A 5 8.854 3.275 -3.357 1.00 0.00 C ATOM 62 CD GLN A 5 8.696 1.959 -4.094 1.00 0.00 C ATOM 63 OE1 GLN A 5 7.585 1.454 -4.255 1.00 0.00 O ATOM 64 NE2 GLN A 5 9.811 1.396 -4.545 1.00 0.00 N ATOM 0 H GLN A 5 10.932 2.860 0.004 1.00 0.00 H new ATOM 0 HA GLN A 5 8.368 3.836 -0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 5 10.377 4.061 -2.077 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.444 2.322 -2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.873 3.628 -3.038 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.256 4.023 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.711 1.850 -4.389 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.767 0.510 -5.048 1.00 0.00 H new ATOM 73 N ARG A 6 8.775 0.559 -0.888 1.00 0.00 N ATOM 74 CA ARG A 6 8.057 -0.708 -0.952 1.00 0.00 C ATOM 75 C ARG A 6 7.078 -0.838 0.210 1.00 0.00 C ATOM 76 O ARG A 6 5.886 -1.069 0.008 1.00 0.00 O ATOM 77 CB ARG A 6 9.041 -1.879 -0.937 1.00 0.00 C ATOM 78 CG ARG A 6 8.448 -3.180 -1.449 1.00 0.00 C ATOM 79 CD ARG A 6 9.216 -3.715 -2.647 1.00 0.00 C ATOM 80 NE ARG A 6 8.787 -5.062 -3.016 1.00 0.00 N ATOM 81 CZ ARG A 6 9.505 -5.886 -3.776 1.00 0.00 C ATOM 82 NH1 ARG A 6 10.685 -5.505 -4.250 1.00 0.00 N ATOM 83 NH2 ARG A 6 9.041 -7.095 -4.064 1.00 0.00 N ATOM 0 H ARG A 6 9.789 0.466 -0.834 1.00 0.00 H new ATOM 0 HA ARG A 6 7.493 -0.729 -1.884 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.908 -1.621 -1.545 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.399 -2.029 0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.456 -3.922 -0.651 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.406 -3.021 -1.726 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.077 -3.045 -3.495 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.282 -3.724 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 6 7.885 -5.390 -2.671 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.046 -4.576 -4.032 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.230 -6.141 -4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.135 -7.393 -3.703 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.591 -7.727 -4.646 1.00 0.00 H new ATOM 97 N GLN A 7 7.589 -0.685 1.428 1.00 0.00 N ATOM 98 CA GLN A 7 6.759 -0.783 2.622 1.00 0.00 C ATOM 99 C GLN A 7 5.668 0.282 2.610 1.00 0.00 C ATOM 100 O GLN A 7 4.552 0.048 3.074 1.00 0.00 O ATOM 101 CB GLN A 7 7.617 -0.640 3.880 1.00 0.00 C ATOM 102 CG GLN A 7 8.126 -1.965 4.424 1.00 0.00 C ATOM 103 CD GLN A 7 7.297 -2.474 5.588 1.00 0.00 C ATOM 104 OE1 GLN A 7 7.329 -1.910 6.681 1.00 0.00 O ATOM 105 NE2 GLN A 7 6.550 -3.547 5.357 1.00 0.00 N ATOM 0 H GLN A 7 8.573 -0.493 1.613 1.00 0.00 H new ATOM 0 HA GLN A 7 6.285 -1.765 2.627 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.469 0.003 3.658 1.00 0.00 H new ATOM 0 HB3 GLN A 7 7.033 -0.140 4.653 1.00 0.00 H new ATOM 0 HG2 GLN A 7 8.120 -2.708 3.626 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.162 -1.849 4.744 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.554 -3.982 4.435 1.00 0.00 H new ATOM 0 HE22 GLN A 7 5.972 -3.936 6.102 1.00 0.00 H new ATOM 114 N ALA A 8 5.996 1.453 2.073 1.00 0.00 N ATOM 115 CA ALA A 8 5.042 2.552 1.996 1.00 0.00 C ATOM 116 C ALA A 8 3.815 2.146 1.188 1.00 0.00 C ATOM 117 O ALA A 8 2.688 2.192 1.682 1.00 0.00 O ATOM 118 CB ALA A 8 5.698 3.781 1.385 1.00 0.00 C ATOM 0 H ALA A 8 6.915 1.665 1.685 1.00 0.00 H new ATOM 0 HA ALA A 8 4.719 2.797 3.008 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.973 4.593 1.334 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.543 4.087 2.002 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.049 3.545 0.380 1.00 0.00 H new ATOM 124 N ARG A 9 4.044 1.738 -0.057 1.00 0.00 N ATOM 125 CA ARG A 9 2.959 1.313 -0.931 1.00 0.00 C ATOM 126 C ARG A 9 2.231 0.116 -0.330 1.00 0.00 C ATOM 127 O ARG A 9 1.022 -0.039 -0.501 1.00 0.00 O ATOM 128 CB ARG A 9 3.501 0.960 -2.319 1.00 0.00 C ATOM 129 CG ARG A 9 2.992 1.875 -3.421 1.00 0.00 C ATOM 130 CD ARG A 9 3.906 1.850 -4.635 1.00 0.00 C ATOM 131 NE ARG A 9 3.157 1.715 -5.882 1.00 0.00 N ATOM 132 CZ ARG A 9 2.664 0.563 -6.330 1.00 0.00 C ATOM 133 NH1 ARG A 9 2.841 -0.556 -5.638 1.00 0.00 N ATOM 134 NH2 ARG A 9 1.993 0.528 -7.473 1.00 0.00 N ATOM 0 H ARG A 9 4.970 1.693 -0.481 1.00 0.00 H new ATOM 0 HA ARG A 9 2.252 2.137 -1.031 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.590 1.003 -2.296 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.227 -0.068 -2.556 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.988 1.569 -3.714 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.916 2.894 -3.043 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.496 2.766 -4.664 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.609 1.022 -4.543 1.00 0.00 H new ATOM 0 HE ARG A 9 3.003 2.553 -6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.357 -0.535 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.461 -1.436 -5.986 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.854 1.384 -8.009 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.615 -0.355 -7.816 1.00 0.00 H new ATOM 148 N LEU A 10 2.978 -0.724 0.380 1.00 0.00 N ATOM 149 CA LEU A 10 2.412 -1.906 1.015 1.00 0.00 C ATOM 150 C LEU A 10 1.328 -1.513 2.013 1.00 0.00 C ATOM 151 O LEU A 10 0.212 -2.034 1.973 1.00 0.00 O ATOM 152 CB LEU A 10 3.511 -2.697 1.724 1.00 0.00 C ATOM 153 CG LEU A 10 4.414 -3.517 0.802 1.00 0.00 C ATOM 154 CD1 LEU A 10 5.727 -3.846 1.495 1.00 0.00 C ATOM 155 CD2 LEU A 10 3.705 -4.789 0.364 1.00 0.00 C ATOM 0 H LEU A 10 3.980 -0.606 0.529 1.00 0.00 H new ATOM 0 HA LEU A 10 1.963 -2.531 0.243 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.131 -2.002 2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.046 -3.370 2.445 1.00 0.00 H new ATOM 0 HG LEU A 10 4.636 -2.923 -0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.357 -4.430 0.824 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.240 -2.922 1.761 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.527 -4.423 2.398 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.360 -5.363 -0.292 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.455 -5.387 1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.791 -4.530 -0.171 1.00 0.00 H new ATOM 167 N LEU A 11 1.665 -0.587 2.905 1.00 0.00 N ATOM 168 CA LEU A 11 0.726 -0.117 3.911 1.00 0.00 C ATOM 169 C LEU A 11 -0.459 0.583 3.259 1.00 0.00 C ATOM 170 O LEU A 11 -1.608 0.367 3.643 1.00 0.00 O ATOM 171 CB LEU A 11 1.426 0.834 4.873 1.00 0.00 C ATOM 172 CG LEU A 11 0.862 0.850 6.296 1.00 0.00 C ATOM 173 CD1 LEU A 11 -0.565 1.375 6.300 1.00 0.00 C ATOM 174 CD2 LEU A 11 0.929 -0.537 6.915 1.00 0.00 C ATOM 0 H LEU A 11 2.584 -0.148 2.950 1.00 0.00 H new ATOM 0 HA LEU A 11 0.355 -0.980 4.465 1.00 0.00 H new ATOM 0 HB2 LEU A 11 2.482 0.566 4.920 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.371 1.844 4.466 1.00 0.00 H new ATOM 0 HG LEU A 11 1.473 1.521 6.900 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.948 1.379 7.320 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.580 2.390 5.903 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.191 0.733 5.680 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.523 -0.504 7.926 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.345 -1.233 6.312 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.966 -0.870 6.951 1.00 0.00 H new ATOM 185 N ARG A 12 -0.171 1.420 2.269 1.00 0.00 N ATOM 186 CA ARG A 12 -1.214 2.151 1.560 1.00 0.00 C ATOM 187 C ARG A 12 -2.175 1.189 0.869 1.00 0.00 C ATOM 188 O ARG A 12 -3.394 1.334 0.970 1.00 0.00 O ATOM 189 CB ARG A 12 -0.591 3.099 0.534 1.00 0.00 C ATOM 190 CG ARG A 12 -0.150 4.429 1.124 1.00 0.00 C ATOM 191 CD ARG A 12 -1.153 5.532 0.826 1.00 0.00 C ATOM 192 NE ARG A 12 -0.635 6.852 1.180 1.00 0.00 N ATOM 193 CZ ARG A 12 -1.400 7.929 1.343 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.715 7.849 1.184 1.00 0.00 N ATOM 195 NH2 ARG A 12 -0.847 9.091 1.666 1.00 0.00 N ATOM 0 H ARG A 12 0.776 1.609 1.939 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.777 2.736 2.288 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.269 2.611 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.313 3.285 -0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.029 4.327 2.203 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.824 4.703 0.719 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.407 5.514 -0.234 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.074 5.344 1.378 1.00 0.00 H new ATOM 0 HE ARG A 12 0.372 6.954 1.310 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.145 6.958 0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.295 8.678 1.310 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.163 9.158 1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.432 9.917 1.791 1.00 0.00 H new ATOM 209 N MET A 13 -1.621 0.201 0.170 1.00 0.00 N ATOM 210 CA MET A 13 -2.433 -0.787 -0.531 1.00 0.00 C ATOM 211 C MET A 13 -3.353 -1.514 0.444 1.00 0.00 C ATOM 212 O MET A 13 -4.573 -1.522 0.276 1.00 0.00 O ATOM 213 CB MET A 13 -1.540 -1.794 -1.260 1.00 0.00 C ATOM 214 CG MET A 13 -1.953 -2.041 -2.703 1.00 0.00 C ATOM 215 SD MET A 13 -0.606 -1.771 -3.872 1.00 0.00 S ATOM 216 CE MET A 13 -0.489 0.016 -3.846 1.00 0.00 C ATOM 0 H MET A 13 -0.615 0.065 0.075 1.00 0.00 H new ATOM 0 HA MET A 13 -3.046 -0.265 -1.266 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.511 -1.434 -1.242 1.00 0.00 H new ATOM 0 HB3 MET A 13 -1.557 -2.740 -0.719 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.315 -3.064 -2.802 1.00 0.00 H new ATOM 0 HG3 MET A 13 -2.785 -1.383 -2.956 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.215 0.346 -4.610 1.00 0.00 H new ATOM 0 HE2 MET A 13 -1.470 0.448 -4.045 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.140 0.344 -2.867 1.00 0.00 H new ATOM 226 N SER A 14 -2.760 -2.118 1.469 1.00 0.00 N ATOM 227 CA SER A 14 -3.526 -2.839 2.476 1.00 0.00 C ATOM 228 C SER A 14 -4.418 -1.881 3.259 1.00 0.00 C ATOM 229 O SER A 14 -5.486 -2.262 3.739 1.00 0.00 O ATOM 230 CB SER A 14 -2.587 -3.577 3.431 1.00 0.00 C ATOM 231 OG SER A 14 -2.386 -4.917 3.015 1.00 0.00 O ATOM 0 H SER A 14 -1.752 -2.122 1.623 1.00 0.00 H new ATOM 0 HA SER A 14 -4.158 -3.568 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.629 -3.059 3.476 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.004 -3.564 4.438 1.00 0.00 H new ATOM 0 HG SER A 14 -1.781 -5.367 3.641 1.00 0.00 H new ATOM 237 N ALA A 15 -3.972 -0.634 3.379 1.00 0.00 N ATOM 238 CA ALA A 15 -4.727 0.383 4.099 1.00 0.00 C ATOM 239 C ALA A 15 -6.102 0.587 3.473 1.00 0.00 C ATOM 240 O ALA A 15 -7.127 0.337 4.107 1.00 0.00 O ATOM 241 CB ALA A 15 -3.955 1.694 4.119 1.00 0.00 C ATOM 0 H ALA A 15 -3.090 -0.305 2.986 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.869 0.041 5.124 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.529 2.446 4.660 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -2.996 1.544 4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -3.786 2.032 3.097 1.00 0.00 H new ATOM 247 N TYR A 16 -6.115 1.041 2.224 1.00 0.00 N ATOM 248 CA TYR A 16 -7.364 1.277 1.510 1.00 0.00 C ATOM 249 C TYR A 16 -8.119 -0.029 1.290 1.00 0.00 C ATOM 250 O TYR A 16 -9.350 -0.047 1.250 1.00 0.00 O ATOM 251 CB TYR A 16 -7.087 1.953 0.166 1.00 0.00 C ATOM 252 CG TYR A 16 -8.340 2.312 -0.600 1.00 0.00 C ATOM 253 CD1 TYR A 16 -9.322 3.110 -0.027 1.00 0.00 C ATOM 254 CD2 TYR A 16 -8.542 1.854 -1.896 1.00 0.00 C ATOM 255 CE1 TYR A 16 -10.469 3.441 -0.723 1.00 0.00 C ATOM 256 CE2 TYR A 16 -9.686 2.180 -2.599 1.00 0.00 C ATOM 257 CZ TYR A 16 -10.646 2.974 -2.008 1.00 0.00 C ATOM 258 OH TYR A 16 -11.787 3.301 -2.704 1.00 0.00 O ATOM 0 H TYR A 16 -5.275 1.253 1.686 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.984 1.935 2.119 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -6.504 2.858 0.337 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.475 1.290 -0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -9.187 3.478 0.979 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.792 1.232 -2.362 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.223 4.062 -0.263 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.827 1.815 -3.606 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.755 2.893 -3.594 1.00 0.00 H new ATOM 268 N ALA A 17 -7.375 -1.120 1.146 1.00 0.00 N ATOM 269 CA ALA A 17 -7.974 -2.431 0.929 1.00 0.00 C ATOM 270 C ALA A 17 -8.884 -2.819 2.090 1.00 0.00 C ATOM 271 O ALA A 17 -10.107 -2.853 1.948 1.00 0.00 O ATOM 272 CB ALA A 17 -6.889 -3.480 0.734 1.00 0.00 C ATOM 0 H ALA A 17 -6.355 -1.122 1.176 1.00 0.00 H new ATOM 0 HA ALA A 17 -8.583 -2.380 0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.350 -4.455 0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -6.281 -3.218 -0.132 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.257 -3.520 1.622 1.00 0.00 H new ATOM 278 N ALA A 18 -8.280 -3.111 3.237 1.00 0.00 N ATOM 279 CA ALA A 18 -9.036 -3.497 4.423 1.00 0.00 C ATOM 280 C ALA A 18 -10.022 -2.406 4.827 1.00 0.00 C ATOM 281 O ALA A 18 -11.143 -2.692 5.246 1.00 0.00 O ATOM 282 CB ALA A 18 -8.090 -3.806 5.573 1.00 0.00 C ATOM 0 H ALA A 18 -7.269 -3.088 3.371 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.606 -4.394 4.183 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.667 -4.093 6.452 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.429 -4.625 5.290 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.495 -2.922 5.802 1.00 0.00 H new ATOM 288 N LYS A 19 -9.596 -1.153 4.698 1.00 0.00 N ATOM 289 CA LYS A 19 -10.442 -0.019 5.049 1.00 0.00 C ATOM 290 C LYS A 19 -11.711 -0.002 4.203 1.00 0.00 C ATOM 291 O LYS A 19 -12.815 0.154 4.725 1.00 0.00 O ATOM 292 CB LYS A 19 -9.675 1.292 4.864 1.00 0.00 C ATOM 293 CG LYS A 19 -10.457 2.521 5.297 1.00 0.00 C ATOM 294 CD LYS A 19 -9.700 3.801 4.984 1.00 0.00 C ATOM 295 CE LYS A 19 -10.182 4.958 5.845 1.00 0.00 C ATOM 296 NZ LYS A 19 -9.307 5.170 7.031 1.00 0.00 N ATOM 0 H LYS A 19 -8.670 -0.898 4.353 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.727 -0.122 6.096 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.747 1.243 5.433 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.400 1.398 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.423 2.536 4.792 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.657 2.468 6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.634 3.644 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.827 4.052 3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.210 5.869 5.247 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.202 4.763 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.670 5.967 7.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.300 4.310 7.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.339 5.381 6.715 1.00 0.00 H new ATOM 310 N ARG A 20 -11.545 -0.164 2.894 1.00 0.00 N ATOM 311 CA ARG A 20 -12.677 -0.168 1.975 1.00 0.00 C ATOM 312 C ARG A 20 -12.513 -1.253 0.915 1.00 0.00 C ATOM 313 O ARG A 20 -11.464 -1.362 0.281 1.00 0.00 O ATOM 314 CB ARG A 20 -12.822 1.203 1.308 1.00 0.00 C ATOM 315 CG ARG A 20 -14.158 1.874 1.582 1.00 0.00 C ATOM 316 CD ARG A 20 -15.268 1.289 0.722 1.00 0.00 C ATOM 317 NE ARG A 20 -15.695 2.214 -0.326 1.00 0.00 N ATOM 318 CZ ARG A 20 -15.199 2.223 -1.564 1.00 0.00 C ATOM 319 NH1 ARG A 20 -14.258 1.357 -1.921 1.00 0.00 N ATOM 320 NH2 ARG A 20 -15.649 3.102 -2.448 1.00 0.00 N ATOM 0 H ARG A 20 -10.638 -0.294 2.446 1.00 0.00 H new ATOM 0 HA ARG A 20 -13.580 -0.382 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.020 1.854 1.656 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.696 1.089 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.414 1.758 2.635 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.074 2.944 1.390 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.923 0.360 0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -16.121 1.037 1.353 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.418 2.896 -0.096 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.908 0.677 -1.246 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.885 1.372 -2.870 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -16.373 3.769 -2.181 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.272 3.111 -3.396 1.00 0.00 H new ATOM 334 N GLN A 21 -13.559 -2.052 0.728 1.00 0.00 N ATOM 335 CA GLN A 21 -13.531 -3.127 -0.257 1.00 0.00 C ATOM 336 C GLN A 21 -13.762 -2.582 -1.663 1.00 0.00 C ATOM 337 O GLN A 21 -14.902 -2.445 -2.106 1.00 0.00 O ATOM 338 CB GLN A 21 -14.591 -4.180 0.079 1.00 0.00 C ATOM 339 CG GLN A 21 -14.061 -5.605 0.054 1.00 0.00 C ATOM 340 CD GLN A 21 -15.157 -6.630 -0.163 1.00 0.00 C ATOM 341 OE1 GLN A 21 -15.656 -6.796 -1.277 1.00 0.00 O ATOM 342 NE2 GLN A 21 -15.538 -7.324 0.903 1.00 0.00 N ATOM 0 H GLN A 21 -14.435 -1.975 1.245 1.00 0.00 H new ATOM 0 HA GLN A 21 -12.545 -3.592 -0.226 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -14.999 -3.970 1.068 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -15.414 -4.095 -0.631 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -13.319 -5.699 -0.738 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -13.552 -5.816 0.994 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -15.097 -7.154 1.807 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -16.272 -8.028 0.818 1.00 0.00 H new ATOM 351 N ALA A 22 -12.673 -2.272 -2.358 1.00 0.00 N ATOM 352 CA ALA A 22 -12.757 -1.741 -3.713 1.00 0.00 C ATOM 353 C ALA A 22 -13.449 -2.726 -4.649 1.00 0.00 C ATOM 354 O ALA A 22 -14.136 -2.326 -5.588 1.00 0.00 O ATOM 355 CB ALA A 22 -11.367 -1.403 -4.233 1.00 0.00 C ATOM 0 H ALA A 22 -11.722 -2.379 -2.005 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.355 -0.830 -3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.444 -1.007 -5.246 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.908 -0.656 -3.585 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.753 -2.303 -4.241 1.00 0.00 H new ATOM 361 N SER A 23 -13.263 -4.015 -4.387 1.00 0.00 N ATOM 362 CA SER A 23 -13.870 -5.057 -5.207 1.00 0.00 C ATOM 363 C SER A 23 -15.334 -5.260 -4.832 1.00 0.00 C ATOM 364 O SER A 23 -15.643 -5.240 -3.622 1.00 0.00 O ATOM 365 CB SER A 23 -13.104 -6.371 -5.049 1.00 0.00 C ATOM 366 OG SER A 23 -13.034 -7.072 -6.279 1.00 0.00 O ATOM 367 OXT SER A 23 -16.160 -5.437 -5.752 1.00 0.00 O ATOM 0 H SER A 23 -12.697 -4.363 -3.613 1.00 0.00 H new ATOM 0 HA SER A 23 -13.821 -4.739 -6.249 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.097 -6.167 -4.685 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.594 -6.993 -4.300 1.00 0.00 H new ATOM 0 HG SER A 23 -12.538 -7.908 -6.152 1.00 0.00 H new TER 373 SER A 23