USER MOD reduce.3.24.130724 H: found=0, std=0, add=142, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 142 hydrogens (12 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 17 DAL H2 : A 17 DAL N : A 16 ASP C :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 174:sc= 0 (180deg=-0.0346) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.174 X(o=-0.17,f=-0.17) USER MOD Single : A 21 SER OG : rot -170:sc= -0.134 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 31.648 7.942 2.685 1.00 0.00 N ATOM 2 CA ARG A 1 30.306 7.285 2.646 1.00 0.00 C ATOM 3 C ARG A 1 30.279 6.012 3.498 1.00 0.00 C ATOM 4 O ARG A 1 31.195 5.190 3.430 1.00 0.00 O ATOM 5 CB ARG A 1 29.946 6.956 1.188 1.00 0.00 C ATOM 6 CG ARG A 1 30.861 5.928 0.541 1.00 0.00 C ATOM 7 CD ARG A 1 30.413 5.596 -0.874 1.00 0.00 C ATOM 8 NE ARG A 1 31.510 5.071 -1.687 1.00 0.00 N ATOM 9 CZ ARG A 1 32.432 5.833 -2.287 1.00 0.00 C ATOM 10 NH1 ARG A 1 32.396 7.159 -2.170 1.00 0.00 N1+ ATOM 11 NH2 ARG A 1 33.394 5.265 -3.006 1.00 0.00 N ATOM 0 H1 ARG A 1 31.663 8.741 2.020 1.00 0.00 H new ATOM 0 H2 ARG A 1 31.837 8.289 3.647 1.00 0.00 H new ATOM 0 H3 ARG A 1 32.379 7.254 2.415 1.00 0.00 H new ATOM 0 HA ARG A 1 29.571 7.974 3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 1 28.921 6.588 1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 1 29.976 7.874 0.601 1.00 0.00 H new ATOM 0 HG2 ARG A 1 31.882 6.310 0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 1 30.872 5.019 1.143 1.00 0.00 H new ATOM 0 HD2 ARG A 1 29.607 4.863 -0.837 1.00 0.00 H new ATOM 0 HD3 ARG A 1 30.008 6.491 -1.346 1.00 0.00 H new ATOM 0 HE ARG A 1 31.576 4.060 -1.804 1.00 0.00 H new ATOM 0 HH11 ARG A 1 31.661 7.603 -1.619 1.00 0.00 H new ATOM 0 HH12 ARG A 1 33.103 7.731 -2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 1 33.429 4.250 -3.100 1.00 0.00 H new ATOM 0 HH22 ARG A 1 34.098 5.844 -3.464 1.00 0.00 H new ATOM 27 N PRO A 2 29.223 5.835 4.318 1.00 0.00 N ATOM 28 CA PRO A 2 29.077 4.666 5.186 1.00 0.00 C ATOM 29 C PRO A 2 28.432 3.477 4.468 1.00 0.00 C ATOM 30 O PRO A 2 27.886 3.627 3.372 1.00 0.00 O ATOM 31 CB PRO A 2 28.161 5.186 6.292 1.00 0.00 C ATOM 32 CG PRO A 2 27.291 6.197 5.619 1.00 0.00 C ATOM 33 CD PRO A 2 28.089 6.769 4.470 1.00 0.00 C ATOM 0 HA PRO A 2 30.037 4.288 5.538 1.00 0.00 H new ATOM 0 HB2 PRO A 2 27.569 4.381 6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 2 28.735 5.634 7.103 1.00 0.00 H new ATOM 0 HG2 PRO A 2 26.371 5.736 5.259 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.001 6.983 6.317 1.00 0.00 H new ATOM 0 HD2 PRO A 2 27.493 6.824 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 2 28.432 7.780 4.688 1.00 0.00 H new ATOM 41 N PRO A 3 28.485 2.276 5.082 1.00 0.00 N ATOM 42 CA PRO A 3 27.900 1.062 4.501 1.00 0.00 C ATOM 43 C PRO A 3 26.442 1.264 4.083 1.00 0.00 C ATOM 44 O PRO A 3 25.582 1.534 4.926 1.00 0.00 O ATOM 45 CB PRO A 3 27.975 0.030 5.630 1.00 0.00 C ATOM 46 CG PRO A 3 29.005 0.533 6.584 1.00 0.00 C ATOM 47 CD PRO A 3 29.120 2.022 6.387 1.00 0.00 C ATOM 0 HA PRO A 3 28.431 0.762 3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 3 27.009 -0.080 6.122 1.00 0.00 H new ATOM 0 HB3 PRO A 3 28.249 -0.952 5.243 1.00 0.00 H new ATOM 0 HG2 PRO A 3 28.720 0.304 7.611 1.00 0.00 H new ATOM 0 HG3 PRO A 3 29.964 0.048 6.403 1.00 0.00 H new ATOM 0 HD2 PRO A 3 28.617 2.567 7.185 1.00 0.00 H new ATOM 0 HD3 PRO A 3 30.162 2.343 6.390 1.00 0.00 H new ATOM 55 N PRO A 4 26.140 1.139 2.776 1.00 0.00 N ATOM 56 CA PRO A 4 24.780 1.309 2.262 1.00 0.00 C ATOM 57 C PRO A 4 23.921 0.060 2.458 1.00 0.00 C ATOM 58 O PRO A 4 24.432 -1.061 2.466 1.00 0.00 O ATOM 59 CB PRO A 4 25.007 1.581 0.778 1.00 0.00 C ATOM 60 CG PRO A 4 26.268 0.855 0.449 1.00 0.00 C ATOM 61 CD PRO A 4 27.130 0.905 1.686 1.00 0.00 C ATOM 0 HA PRO A 4 24.239 2.101 2.780 1.00 0.00 H new ATOM 0 HB2 PRO A 4 24.173 1.219 0.177 1.00 0.00 H new ATOM 0 HB3 PRO A 4 25.102 2.649 0.581 1.00 0.00 H new ATOM 0 HG2 PRO A 4 26.058 -0.176 0.164 1.00 0.00 H new ATOM 0 HG3 PRO A 4 26.775 1.322 -0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 4 27.679 -0.025 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 4 27.867 1.706 1.632 1.00 0.00 H new ATOM 69 N SER A 5 22.614 0.264 2.620 1.00 0.00 N ATOM 70 CA SER A 5 21.672 -0.843 2.788 1.00 0.00 C ATOM 71 C SER A 5 21.604 -1.719 1.534 1.00 0.00 C ATOM 72 O SER A 5 21.813 -2.932 1.605 1.00 0.00 O ATOM 73 CB SER A 5 20.276 -0.311 3.125 1.00 0.00 C ATOM 74 OG SER A 5 20.258 0.311 4.399 1.00 0.00 O ATOM 0 H SER A 5 22.182 1.188 2.639 1.00 0.00 H new ATOM 0 HA SER A 5 22.033 -1.458 3.613 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.963 0.404 2.364 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.558 -1.131 3.107 1.00 0.00 H new ATOM 0 HG SER A 5 19.356 0.643 4.588 1.00 0.00 H new ATOM 80 N ASP A 6 21.307 -1.098 0.390 1.00 0.00 N ATOM 81 CA ASP A 6 21.214 -1.814 -0.883 1.00 0.00 C ATOM 82 C ASP A 6 22.361 -2.811 -1.043 1.00 0.00 C ATOM 83 O ASP A 6 23.513 -2.502 -0.735 1.00 0.00 O ATOM 84 CB ASP A 6 21.210 -0.827 -2.052 1.00 0.00 C ATOM 85 CG ASP A 6 20.994 -1.512 -3.387 1.00 0.00 C ATOM 86 OD1 ASP A 6 20.848 -2.754 -3.403 1.00 0.00 O ATOM 87 OD2 ASP A 6 20.969 -0.809 -4.419 1.00 0.00 O1- ATOM 0 H ASP A 6 21.126 -0.097 0.320 1.00 0.00 H new ATOM 0 HA ASP A 6 20.277 -2.371 -0.884 1.00 0.00 H new ATOM 0 HB2 ASP A 6 20.426 -0.086 -1.896 1.00 0.00 H new ATOM 0 HB3 ASP A 6 22.157 -0.288 -2.072 1.00 0.00 H new HETATM 92 N AIB A 7 22.029 -4.012 -1.527 1.00 0.00 N HETATM 93 CA AIB A 7 23.023 -5.059 -1.705 1.00 0.00 C HETATM 94 C AIB A 7 24.092 -4.707 -2.726 1.00 0.00 C HETATM 95 O AIB A 7 25.267 -5.013 -2.524 1.00 0.00 O HETATM 96 CB1 AIB A 7 23.797 -5.452 -0.373 1.00 0.00 C HETATM 97 CB2 AIB A 7 22.169 -6.245 -2.191 1.00 0.00 C HETATM 0 H AIB A 7 21.082 -4.276 -1.800 1.00 0.00 H new HETATM 0 HB11 AIB A 7 24.520 -6.239 -0.591 1.00 0.00 H new HETATM 0 HB12 AIB A 7 24.319 -4.578 0.016 1.00 0.00 H new HETATM 0 HB13 AIB A 7 23.084 -5.810 0.370 1.00 0.00 H new HETATM 0 HB21 AIB A 7 22.811 -7.109 -2.364 1.00 0.00 H new HETATM 0 HB22 AIB A 7 21.424 -6.491 -1.434 1.00 0.00 H new HETATM 0 HB23 AIB A 7 21.667 -5.975 -3.120 1.00 0.00 H new ATOM 105 N ALA A 8 23.685 -4.066 -3.827 1.00 0.00 N ATOM 106 CA ALA A 8 24.615 -3.695 -4.895 1.00 0.00 C ATOM 107 C ALA A 8 25.738 -2.805 -4.364 1.00 0.00 C ATOM 108 O ALA A 8 26.919 -3.132 -4.502 1.00 0.00 O ATOM 109 CB ALA A 8 23.874 -2.998 -6.029 1.00 0.00 C ATOM 0 H ALA A 8 22.717 -3.794 -4.000 1.00 0.00 H new ATOM 0 HA ALA A 8 25.065 -4.609 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 8 24.581 -2.729 -6.814 1.00 0.00 H new ATOM 0 HB2 ALA A 8 23.117 -3.669 -6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.393 -2.096 -5.649 1.00 0.00 H new ATOM 115 N ALA A 9 25.360 -1.684 -3.746 1.00 0.00 N ATOM 116 CA ALA A 9 26.330 -0.670 -3.339 1.00 0.00 C ATOM 117 C ALA A 9 27.225 -1.180 -2.210 1.00 0.00 C ATOM 118 O ALA A 9 28.377 -0.765 -2.093 1.00 0.00 O ATOM 119 CB ALA A 9 25.622 0.608 -2.915 1.00 0.00 C ATOM 0 H ALA A 9 24.392 -1.458 -3.518 1.00 0.00 H new ATOM 0 HA ALA A 9 26.963 -0.452 -4.199 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.361 1.351 -2.615 1.00 0.00 H new ATOM 0 HB2 ALA A 9 25.037 0.994 -3.750 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.960 0.396 -2.076 1.00 0.00 H new ATOM 125 N TYR A 10 26.691 -2.086 -1.383 1.00 0.00 N ATOM 126 CA TYR A 10 27.441 -2.641 -0.255 1.00 0.00 C ATOM 127 C TYR A 10 28.703 -3.367 -0.736 1.00 0.00 C ATOM 128 O TYR A 10 29.726 -3.364 -0.051 1.00 0.00 O ATOM 129 CB TYR A 10 26.551 -3.591 0.560 1.00 0.00 C ATOM 130 CG TYR A 10 27.238 -4.195 1.766 1.00 0.00 C ATOM 131 CD1 TYR A 10 27.434 -3.450 2.922 1.00 0.00 C ATOM 132 CD2 TYR A 10 27.694 -5.508 1.748 1.00 0.00 C ATOM 133 CE1 TYR A 10 28.062 -3.996 4.025 1.00 0.00 C ATOM 134 CE2 TYR A 10 28.322 -6.060 2.848 1.00 0.00 C ATOM 135 CZ TYR A 10 28.504 -5.300 3.983 1.00 0.00 C ATOM 136 OH TYR A 10 29.129 -5.847 5.081 1.00 0.00 O ATOM 0 H TYR A 10 25.742 -2.449 -1.475 1.00 0.00 H new ATOM 0 HA TYR A 10 27.752 -1.816 0.386 1.00 0.00 H new ATOM 0 HB2 TYR A 10 25.666 -3.048 0.893 1.00 0.00 H new ATOM 0 HB3 TYR A 10 26.206 -4.395 -0.089 1.00 0.00 H new ATOM 0 HD1 TYR A 10 27.090 -2.427 2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 10 27.555 -6.106 0.860 1.00 0.00 H new ATOM 0 HE1 TYR A 10 28.206 -3.403 4.916 1.00 0.00 H new ATOM 0 HE2 TYR A 10 28.669 -7.082 2.818 1.00 0.00 H new ATOM 0 HH TYR A 10 29.378 -6.775 4.887 1.00 0.00 H new ATOM 146 N ALA A 11 28.623 -3.980 -1.924 1.00 0.00 N ATOM 147 CA ALA A 11 29.747 -4.724 -2.487 1.00 0.00 C ATOM 148 C ALA A 11 30.858 -3.776 -2.929 1.00 0.00 C ATOM 149 O ALA A 11 32.009 -3.923 -2.513 1.00 0.00 O ATOM 150 CB ALA A 11 29.282 -5.583 -3.655 1.00 0.00 C ATOM 0 H ALA A 11 27.789 -3.973 -2.511 1.00 0.00 H new ATOM 0 HA ALA A 11 30.147 -5.378 -1.712 1.00 0.00 H new ATOM 0 HB1 ALA A 11 30.131 -6.131 -4.064 1.00 0.00 H new ATOM 0 HB2 ALA A 11 28.527 -6.289 -3.310 1.00 0.00 H new ATOM 0 HB3 ALA A 11 28.855 -4.945 -4.429 1.00 0.00 H new ATOM 156 N GLN A 12 30.502 -2.793 -3.762 1.00 0.00 N ATOM 157 CA GLN A 12 31.470 -1.807 -4.248 1.00 0.00 C ATOM 158 C GLN A 12 32.072 -1.032 -3.077 1.00 0.00 C ATOM 159 O GLN A 12 33.252 -0.671 -3.102 1.00 0.00 O ATOM 160 CB GLN A 12 30.806 -0.841 -5.232 1.00 0.00 C ATOM 161 CG GLN A 12 31.763 -0.269 -6.267 1.00 0.00 C ATOM 162 CD GLN A 12 32.283 -1.324 -7.227 1.00 0.00 C ATOM 163 OE1 GLN A 12 31.511 -1.952 -7.953 1.00 0.00 O ATOM 164 NE2 GLN A 12 33.597 -1.524 -7.239 1.00 0.00 N ATOM 0 H GLN A 12 29.553 -2.660 -4.112 1.00 0.00 H new ATOM 0 HA GLN A 12 32.269 -2.337 -4.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 29.996 -1.359 -5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 12 30.356 -0.020 -4.674 1.00 0.00 H new ATOM 0 HG2 GLN A 12 31.256 0.513 -6.832 1.00 0.00 H new ATOM 0 HG3 GLN A 12 32.605 0.200 -5.758 1.00 0.00 H new ATOM 0 HE21 GLN A 12 34.201 -0.982 -6.621 1.00 0.00 H new ATOM 0 HE22 GLN A 12 34.001 -2.219 -7.866 1.00 0.00 H new ATOM 173 N TRP A 13 31.256 -0.798 -2.044 1.00 0.00 N ATOM 174 CA TRP A 13 31.699 -0.089 -0.847 1.00 0.00 C ATOM 175 C TRP A 13 32.900 -0.807 -0.228 1.00 0.00 C ATOM 176 O TRP A 13 33.893 -0.172 0.128 1.00 0.00 O ATOM 177 CB TRP A 13 30.542 -0.004 0.157 1.00 0.00 C ATOM 178 CG TRP A 13 30.881 0.702 1.434 1.00 0.00 C ATOM 179 CD1 TRP A 13 30.920 2.049 1.645 1.00 0.00 C ATOM 180 CD2 TRP A 13 31.214 0.090 2.681 1.00 0.00 C ATOM 181 NE1 TRP A 13 31.259 2.312 2.951 1.00 0.00 N ATOM 182 CE2 TRP A 13 31.446 1.123 3.607 1.00 0.00 C ATOM 183 CE3 TRP A 13 31.339 -1.236 3.101 1.00 0.00 C ATOM 184 CZ2 TRP A 13 31.795 0.870 4.931 1.00 0.00 C ATOM 185 CZ3 TRP A 13 31.687 -1.488 4.413 1.00 0.00 C ATOM 186 CH2 TRP A 13 31.912 -0.439 5.316 1.00 0.00 C ATOM 0 H TRP A 13 30.280 -1.093 -2.017 1.00 0.00 H new ATOM 0 HA TRP A 13 32.005 0.922 -1.116 1.00 0.00 H new ATOM 0 HB2 TRP A 13 29.704 0.508 -0.316 1.00 0.00 H new ATOM 0 HB3 TRP A 13 30.207 -1.014 0.393 1.00 0.00 H new ATOM 0 HD1 TRP A 13 30.715 2.799 0.896 1.00 0.00 H new ATOM 0 HE1 TRP A 13 31.356 3.240 3.364 1.00 0.00 H new ATOM 0 HE3 TRP A 13 31.167 -2.050 2.412 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 31.967 1.676 5.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 31.788 -2.509 4.749 1.00 0.00 H new ATOM 0 HH2 TRP A 13 32.183 -0.668 6.336 1.00 0.00 H new ATOM 197 N LEU A 14 32.808 -2.138 -0.135 1.00 0.00 N ATOM 198 CA LEU A 14 33.895 -2.954 0.407 1.00 0.00 C ATOM 199 C LEU A 14 35.133 -2.851 -0.482 1.00 0.00 C ATOM 200 O LEU A 14 36.257 -2.740 0.011 1.00 0.00 O ATOM 201 CB LEU A 14 33.471 -4.425 0.502 1.00 0.00 C ATOM 202 CG LEU A 14 32.388 -4.746 1.534 1.00 0.00 C ATOM 203 CD1 LEU A 14 31.901 -6.174 1.348 1.00 0.00 C ATOM 204 CD2 LEU A 14 32.917 -4.548 2.949 1.00 0.00 C ATOM 0 H LEU A 14 31.990 -2.672 -0.429 1.00 0.00 H new ATOM 0 HA LEU A 14 34.129 -2.580 1.404 1.00 0.00 H new ATOM 0 HB2 LEU A 14 33.117 -4.744 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 14 34.353 -5.023 0.733 1.00 0.00 H new ATOM 0 HG LEU A 14 31.552 -4.063 1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 14 31.130 -6.395 2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 14 31.487 -6.290 0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 14 32.736 -6.863 1.478 1.00 0.00 H new ATOM 0 HD21 LEU A 14 32.131 -4.782 3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 14 33.768 -5.208 3.115 1.00 0.00 H new ATOM 0 HD23 LEU A 14 33.231 -3.512 3.079 1.00 0.00 H new ATOM 216 N ALA A 15 34.909 -2.895 -1.800 1.00 0.00 N ATOM 217 CA ALA A 15 35.990 -2.813 -2.783 1.00 0.00 C ATOM 218 C ALA A 15 36.771 -1.502 -2.667 1.00 0.00 C ATOM 219 O ALA A 15 37.973 -1.467 -2.937 1.00 0.00 O ATOM 220 CB ALA A 15 35.428 -2.973 -4.191 1.00 0.00 C ATOM 0 H ALA A 15 33.980 -2.988 -2.211 1.00 0.00 H new ATOM 0 HA ALA A 15 36.687 -3.625 -2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 15 36.240 -2.911 -4.916 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.937 -3.942 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 15 34.705 -2.181 -4.386 1.00 0.00 H new ATOM 226 N ASP A 16 36.086 -0.430 -2.265 1.00 0.00 N ATOM 227 CA ASP A 16 36.725 0.881 -2.116 1.00 0.00 C ATOM 228 C ASP A 16 37.438 1.022 -0.764 1.00 0.00 C ATOM 229 O ASP A 16 38.067 2.049 -0.499 1.00 0.00 O ATOM 230 CB ASP A 16 35.692 2.004 -2.279 1.00 0.00 C ATOM 231 CG ASP A 16 36.035 2.939 -3.424 1.00 0.00 C ATOM 232 OD1 ASP A 16 36.748 3.936 -3.183 1.00 0.00 O ATOM 233 OD2 ASP A 16 35.590 2.672 -4.560 1.00 0.00 O1- ATOM 0 H ASP A 16 35.092 -0.442 -2.037 1.00 0.00 H new ATOM 0 HA ASP A 16 37.477 0.963 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 16 34.708 1.568 -2.451 1.00 0.00 H new ATOM 0 HB3 ASP A 16 35.630 2.575 -1.353 1.00 0.00 H new HETATM 238 N DAL A 17 37.342 -0.006 0.088 1.00 0.00 N HETATM 239 CA DAL A 17 37.979 0.021 1.403 1.00 0.00 C HETATM 240 CB DAL A 17 38.781 -1.255 1.621 1.00 0.00 C HETATM 241 C DAL A 17 36.952 0.204 2.528 1.00 0.00 C HETATM 242 O DAL A 17 37.304 0.141 3.708 1.00 0.00 O HETATM 0 HB3 DAL A 17 38.116 -2.117 1.563 1.00 0.00 H new HETATM 0 HB2 DAL A 17 39.550 -1.337 0.853 1.00 0.00 H new HETATM 0 HB1 DAL A 17 39.252 -1.225 2.604 1.00 0.00 H new HETATM 0 HA DAL A 17 38.652 0.878 1.430 1.00 0.00 H new HETATM 0 H DAL A 17 37.474 -0.809 -0.526 1.00 0.00 H new ATOM 248 N GLY A 18 35.686 0.434 2.158 1.00 0.00 N ATOM 249 CA GLY A 18 34.638 0.624 3.146 1.00 0.00 C ATOM 250 C GLY A 18 34.843 1.876 3.976 1.00 0.00 C ATOM 251 O GLY A 18 34.672 2.990 3.478 1.00 0.00 O ATOM 0 H GLY A 18 35.373 0.491 1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 18 33.673 0.680 2.642 1.00 0.00 H new ATOM 0 HA3 GLY A 18 34.603 -0.243 3.805 1.00 0.00 H new ATOM 255 N TRP A 19 35.217 1.695 5.243 1.00 0.00 N ATOM 256 CA TRP A 19 35.454 2.821 6.143 1.00 0.00 C ATOM 257 C TRP A 19 36.758 3.540 5.796 1.00 0.00 C ATOM 258 O TRP A 19 36.865 4.756 5.964 1.00 0.00 O ATOM 259 CB TRP A 19 35.485 2.344 7.598 1.00 0.00 C ATOM 260 CG TRP A 19 34.134 1.962 8.121 1.00 0.00 C ATOM 261 CD1 TRP A 19 33.725 0.718 8.506 1.00 0.00 C ATOM 262 CD2 TRP A 19 33.012 2.832 8.315 1.00 0.00 C ATOM 263 NE1 TRP A 19 32.419 0.761 8.928 1.00 0.00 N ATOM 264 CE2 TRP A 19 31.959 2.047 8.821 1.00 0.00 C ATOM 265 CE3 TRP A 19 32.796 4.198 8.110 1.00 0.00 C ATOM 266 CZ2 TRP A 19 30.711 2.584 9.124 1.00 0.00 C ATOM 267 CZ3 TRP A 19 31.557 4.730 8.411 1.00 0.00 C ATOM 268 CH2 TRP A 19 30.527 3.924 8.914 1.00 0.00 C ATOM 0 H TRP A 19 35.362 0.779 5.668 1.00 0.00 H new ATOM 0 HA TRP A 19 34.633 3.528 6.019 1.00 0.00 H new ATOM 0 HB2 TRP A 19 36.155 1.488 7.679 1.00 0.00 H new ATOM 0 HB3 TRP A 19 35.900 3.134 8.224 1.00 0.00 H new ATOM 0 HD1 TRP A 19 34.339 -0.170 8.482 1.00 0.00 H new ATOM 0 HE1 TRP A 19 31.879 -0.035 9.266 1.00 0.00 H new ATOM 0 HE3 TRP A 19 33.584 4.827 7.723 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 29.915 1.965 9.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 31.379 5.784 8.256 1.00 0.00 H new ATOM 0 HH2 TRP A 19 29.569 4.369 9.140 1.00 0.00 H new ATOM 279 N ALA A 20 37.744 2.785 5.301 1.00 0.00 N ATOM 280 CA ALA A 20 39.034 3.352 4.920 1.00 0.00 C ATOM 281 C ALA A 20 39.067 3.690 3.427 1.00 0.00 C ATOM 282 O ALA A 20 40.064 3.442 2.744 1.00 0.00 O ATOM 283 CB ALA A 20 40.157 2.387 5.274 1.00 0.00 C ATOM 0 H ALA A 20 37.669 1.778 5.156 1.00 0.00 H new ATOM 0 HA ALA A 20 39.178 4.278 5.476 1.00 0.00 H new ATOM 0 HB1 ALA A 20 41.114 2.821 4.985 1.00 0.00 H new ATOM 0 HB2 ALA A 20 40.152 2.201 6.348 1.00 0.00 H new ATOM 0 HB3 ALA A 20 40.010 1.447 4.743 1.00 0.00 H new ATOM 289 N SER A 21 37.968 4.259 2.923 1.00 0.00 N ATOM 290 CA SER A 21 37.870 4.631 1.513 1.00 0.00 C ATOM 291 C SER A 21 38.199 6.110 1.317 1.00 0.00 C ATOM 292 O SER A 21 39.088 6.411 0.493 1.00 0.00 O ATOM 293 CB SER A 21 36.467 4.325 0.979 1.00 0.00 C ATOM 294 OG SER A 21 36.342 4.706 -0.381 1.00 0.00 O ATOM 295 OXT SER A 21 37.569 6.954 1.991 1.00 0.00 O1- ATOM 0 H SER A 21 37.135 4.471 3.472 1.00 0.00 H new ATOM 0 HA SER A 21 38.596 4.042 0.953 1.00 0.00 H new ATOM 0 HB2 SER A 21 36.260 3.260 1.081 1.00 0.00 H new ATOM 0 HB3 SER A 21 35.724 4.853 1.577 1.00 0.00 H new ATOM 0 HG SER A 21 35.402 4.649 -0.652 1.00 0.00 H new TER 301 SER A 21