USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.0094) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.393 F(o=-4!,f=-0.39) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.156 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.341 -0.406 -1.799 1.00 51.12 N ATOM 2 CA GLY A 1 0.676 -0.249 -2.823 1.00 12.44 C ATOM 3 C GLY A 1 1.642 -1.416 -2.864 1.00 74.15 C ATOM 4 O GLY A 1 2.449 -1.596 -1.953 1.00 1.44 O ATOM 0 H1 GLY A 1 -0.976 0.417 -1.812 1.00 51.12 H new ATOM 0 H2 GLY A 1 -0.890 -1.270 -1.984 1.00 51.12 H new ATOM 0 H3 GLY A 1 0.114 -0.478 -0.866 1.00 51.12 H new ATOM 0 HA2 GLY A 1 0.195 -0.145 -3.796 1.00 12.44 H new ATOM 0 HA3 GLY A 1 1.231 0.672 -2.642 1.00 12.44 H new ATOM 10 N ASP A 2 1.558 -2.213 -3.924 1.00 43.11 N ATOM 11 CA ASP A 2 2.432 -3.370 -4.082 1.00 2.35 C ATOM 12 C ASP A 2 2.888 -3.513 -5.530 1.00 62.12 C ATOM 13 O ASP A 2 4.057 -3.293 -5.847 1.00 74.02 O ATOM 14 CB ASP A 2 1.714 -4.643 -3.631 1.00 63.03 C ATOM 15 CG ASP A 2 2.436 -5.901 -4.073 1.00 74.21 C ATOM 16 OD1 ASP A 2 2.149 -6.390 -5.186 1.00 34.40 O ATOM 17 OD2 ASP A 2 3.288 -6.396 -3.306 1.00 74.43 O1- ATOM 0 H ASP A 2 0.894 -2.079 -4.686 1.00 43.11 H new ATOM 0 HA ASP A 2 3.312 -3.218 -3.457 1.00 2.35 H new ATOM 0 HB2 ASP A 2 1.625 -4.641 -2.545 1.00 63.03 H new ATOM 0 HB3 ASP A 2 0.701 -4.648 -4.034 1.00 63.03 H new ATOM 22 N GLU A 3 1.958 -3.885 -6.404 1.00 51.52 N ATOM 23 CA GLU A 3 2.266 -4.059 -7.819 1.00 20.43 C ATOM 24 C GLU A 3 2.394 -2.709 -8.519 1.00 22.55 C ATOM 25 O GLU A 3 3.037 -2.598 -9.563 1.00 35.41 O ATOM 26 CB GLU A 3 1.183 -4.898 -8.500 1.00 35.35 C ATOM 27 CG GLU A 3 1.197 -6.361 -8.088 1.00 14.23 C ATOM 28 CD GLU A 3 0.474 -7.253 -9.079 1.00 4.13 C ATOM 29 OE1 GLU A 3 -0.747 -7.457 -8.912 1.00 44.42 O ATOM 30 OE2 GLU A 3 1.129 -7.747 -10.020 1.00 23.33 O1- ATOM 0 H GLU A 3 0.986 -4.072 -6.158 1.00 51.52 H new ATOM 0 HA GLU A 3 3.221 -4.580 -7.895 1.00 20.43 H new ATOM 0 HB2 GLU A 3 0.206 -4.473 -8.268 1.00 35.35 H new ATOM 0 HB3 GLU A 3 1.310 -4.832 -9.581 1.00 35.35 H new ATOM 0 HG2 GLU A 3 2.229 -6.697 -7.988 1.00 14.23 H new ATOM 0 HG3 GLU A 3 0.733 -6.463 -7.107 1.00 14.23 H new ATOM 37 N ARG A 4 1.778 -1.686 -7.936 1.00 31.55 N ATOM 38 CA ARG A 4 1.822 -0.344 -8.503 1.00 22.14 C ATOM 39 C ARG A 4 2.784 0.545 -7.720 1.00 14.43 C ATOM 40 O ARG A 4 2.932 1.730 -8.018 1.00 44.54 O ATOM 41 CB ARG A 4 0.424 0.277 -8.507 1.00 3.34 C ATOM 42 CG ARG A 4 -0.335 0.059 -9.805 1.00 14.31 C ATOM 43 CD ARG A 4 -0.790 -1.385 -9.949 1.00 3.22 C ATOM 44 NE ARG A 4 -1.786 -1.748 -8.945 1.00 12.33 N ATOM 45 CZ ARG A 4 -3.073 -1.431 -9.038 1.00 42.31 C ATOM 46 NH1 ARG A 4 -3.517 -0.748 -10.085 1.00 24.43 N1+ ATOM 47 NH2 ARG A 4 -3.919 -1.797 -8.083 1.00 45.34 N ATOM 0 H ARG A 4 1.242 -1.761 -7.071 1.00 31.55 H new ATOM 0 HA ARG A 4 2.180 -0.421 -9.530 1.00 22.14 H new ATOM 0 HB2 ARG A 4 -0.153 -0.143 -7.683 1.00 3.34 H new ATOM 0 HB3 ARG A 4 0.511 1.348 -8.322 1.00 3.34 H new ATOM 0 HG2 ARG A 4 -1.202 0.719 -9.836 1.00 14.31 H new ATOM 0 HG3 ARG A 4 0.301 0.327 -10.649 1.00 14.31 H new ATOM 0 HD2 ARG A 4 -1.207 -1.536 -10.945 1.00 3.22 H new ATOM 0 HD3 ARG A 4 0.071 -2.047 -9.861 1.00 3.22 H new ATOM 0 HE ARG A 4 -1.477 -2.274 -8.127 1.00 12.33 H new ATOM 0 HH11 ARG A 4 -2.870 -0.465 -10.821 1.00 24.43 H new ATOM 0 HH12 ARG A 4 -4.505 -0.506 -10.154 1.00 24.43 H new ATOM 0 HH21 ARG A 4 -3.581 -2.322 -7.276 1.00 45.34 H new ATOM 0 HH22 ARG A 4 -4.907 -1.553 -8.156 1.00 45.34 H new ATOM 61 N PHE A 5 3.434 -0.034 -6.716 1.00 35.40 N ATOM 62 CA PHE A 5 4.380 0.705 -5.889 1.00 40.43 C ATOM 63 C PHE A 5 5.771 0.082 -5.964 1.00 34.54 C ATOM 64 O PHE A 5 6.779 0.763 -5.779 1.00 23.10 O ATOM 65 CB PHE A 5 3.902 0.741 -4.436 1.00 74.04 C ATOM 66 CG PHE A 5 2.975 1.885 -4.138 1.00 74.53 C ATOM 67 CD1 PHE A 5 3.257 2.774 -3.114 1.00 44.15 C ATOM 68 CD2 PHE A 5 1.820 2.069 -4.882 1.00 0.52 C ATOM 69 CE1 PHE A 5 2.407 3.828 -2.838 1.00 34.22 C ATOM 70 CE2 PHE A 5 0.966 3.121 -4.610 1.00 12.40 C ATOM 71 CZ PHE A 5 1.259 4.001 -3.586 1.00 32.10 C ATOM 0 H PHE A 5 3.323 -1.014 -6.455 1.00 35.40 H new ATOM 0 HA PHE A 5 4.437 1.725 -6.270 1.00 40.43 H new ATOM 0 HB2 PHE A 5 3.396 -0.196 -4.205 1.00 74.04 H new ATOM 0 HB3 PHE A 5 4.769 0.805 -3.778 1.00 74.04 H new ATOM 0 HD1 PHE A 5 4.152 2.642 -2.524 1.00 44.15 H new ATOM 0 HD2 PHE A 5 1.585 1.383 -5.683 1.00 0.52 H new ATOM 0 HE1 PHE A 5 2.640 4.516 -2.038 1.00 34.22 H new ATOM 0 HE2 PHE A 5 0.070 3.255 -5.198 1.00 12.40 H new ATOM 0 HZ PHE A 5 0.592 4.822 -3.371 1.00 32.10 H new ATOM 81 N TYR A 6 5.815 -1.218 -6.235 1.00 23.14 N ATOM 82 CA TYR A 6 7.081 -1.936 -6.330 1.00 10.24 C ATOM 83 C TYR A 6 7.537 -2.047 -7.781 1.00 53.34 C ATOM 84 O TYR A 6 8.712 -2.285 -8.058 1.00 50.52 O ATOM 85 CB TYR A 6 6.947 -3.331 -5.717 1.00 62.25 C ATOM 86 CG TYR A 6 6.492 -3.319 -4.276 1.00 13.22 C ATOM 87 CD1 TYR A 6 6.769 -2.238 -3.448 1.00 44.54 C ATOM 88 CD2 TYR A 6 5.785 -4.388 -3.741 1.00 34.34 C ATOM 89 CE1 TYR A 6 6.356 -2.222 -2.130 1.00 50.13 C ATOM 90 CE2 TYR A 6 5.366 -4.381 -2.424 1.00 51.32 C ATOM 91 CZ TYR A 6 5.654 -3.296 -1.623 1.00 41.51 C ATOM 92 OH TYR A 6 5.240 -3.285 -0.311 1.00 0.22 O ATOM 0 H TYR A 6 4.989 -1.796 -6.393 1.00 23.14 H new ATOM 0 HA TYR A 6 7.831 -1.373 -5.775 1.00 10.24 H new ATOM 0 HB2 TYR A 6 6.239 -3.912 -6.308 1.00 62.25 H new ATOM 0 HB3 TYR A 6 7.908 -3.841 -5.781 1.00 62.25 H new ATOM 0 HD1 TYR A 6 7.317 -1.395 -3.842 1.00 44.54 H new ATOM 0 HD2 TYR A 6 5.559 -5.240 -4.365 1.00 34.34 H new ATOM 0 HE1 TYR A 6 6.581 -1.374 -1.500 1.00 50.13 H new ATOM 0 HE2 TYR A 6 4.816 -5.220 -2.024 1.00 51.32 H new ATOM 0 HH TYR A 6 4.758 -4.115 -0.113 1.00 0.22 H new ATOM 102 N ALA A 7 6.597 -1.872 -8.705 1.00 10.33 N ATOM 103 CA ALA A 7 6.901 -1.950 -10.128 1.00 52.51 C ATOM 104 C ALA A 7 6.639 -0.616 -10.819 1.00 51.41 C ATOM 105 O ALA A 7 7.211 -0.328 -11.870 1.00 20.22 O ATOM 106 CB ALA A 7 6.084 -3.054 -10.782 1.00 64.24 C ATOM 0 H ALA A 7 5.619 -1.675 -8.493 1.00 10.33 H new ATOM 0 HA ALA A 7 7.960 -2.184 -10.236 1.00 52.51 H new ATOM 0 HB1 ALA A 7 6.321 -3.101 -11.845 1.00 64.24 H new ATOM 0 HB2 ALA A 7 6.323 -4.009 -10.314 1.00 64.24 H new ATOM 0 HB3 ALA A 7 5.022 -2.844 -10.656 1.00 64.24 H new ATOM 112 N GLU A 8 5.770 0.195 -10.222 1.00 22.50 N ATOM 113 CA GLU A 8 5.431 1.497 -10.783 1.00 4.11 C ATOM 114 C GLU A 8 6.143 2.616 -10.028 1.00 40.31 C ATOM 115 O GLU A 8 6.126 3.773 -10.450 1.00 13.34 O ATOM 116 CB GLU A 8 3.918 1.719 -10.738 1.00 21.43 C ATOM 117 CG GLU A 8 3.254 1.664 -12.103 1.00 71.22 C ATOM 118 CD GLU A 8 2.896 0.251 -12.522 1.00 25.11 C ATOM 119 OE1 GLU A 8 3.530 -0.697 -12.011 1.00 40.42 O ATOM 120 OE2 GLU A 8 1.984 0.092 -13.360 1.00 3.54 O1- ATOM 0 H GLU A 8 5.289 -0.027 -9.351 1.00 22.50 H new ATOM 0 HA GLU A 8 5.762 1.514 -11.821 1.00 4.11 H new ATOM 0 HB2 GLU A 8 3.468 0.964 -10.094 1.00 21.43 H new ATOM 0 HB3 GLU A 8 3.715 2.689 -10.283 1.00 21.43 H new ATOM 0 HG2 GLU A 8 2.351 2.274 -12.088 1.00 71.22 H new ATOM 0 HG3 GLU A 8 3.922 2.101 -12.845 1.00 71.22 H new ATOM 127 N HIS A 9 6.768 2.263 -8.909 1.00 40.33 N ATOM 128 CA HIS A 9 7.486 3.237 -8.095 1.00 14.35 C ATOM 129 C HIS A 9 8.897 2.750 -7.783 1.00 23.14 C ATOM 130 O HIS A 9 9.550 3.251 -6.866 1.00 42.33 O ATOM 131 CB HIS A 9 6.727 3.504 -6.794 1.00 53.03 C ATOM 132 CG HIS A 9 6.617 4.958 -6.452 1.00 44.00 C ATOM 133 ND1 HIS A 9 5.429 5.560 -6.094 1.00 64.32 N ATOM 134 CD2 HIS A 9 7.557 5.931 -6.413 1.00 2.34 C ATOM 135 CE1 HIS A 9 5.643 6.841 -5.851 1.00 72.43 C ATOM 136 NE2 HIS A 9 6.926 7.092 -6.037 1.00 22.31 N ATOM 0 H HIS A 9 6.792 1.310 -8.546 1.00 40.33 H new ATOM 0 HA HIS A 9 7.558 4.165 -8.662 1.00 14.35 H new ATOM 0 HB2 HIS A 9 5.725 3.081 -6.874 1.00 53.03 H new ATOM 0 HB3 HIS A 9 7.228 2.984 -5.977 1.00 53.03 H new ATOM 0 HD2 HIS A 9 8.607 5.816 -6.636 1.00 2.34 H new ATOM 0 HE1 HIS A 9 4.896 7.561 -5.551 1.00 72.43 H new ATOM 0 HE2 HIS A 9 7.375 8.000 -5.920 1.00 22.31 H new ATOM 144 N LEU A 10 9.362 1.770 -8.549 1.00 63.32 N ATOM 145 CA LEU A 10 10.697 1.213 -8.354 1.00 14.11 C ATOM 146 C LEU A 10 11.420 1.052 -9.687 1.00 73.42 C ATOM 147 O LEU A 10 12.596 1.392 -9.812 1.00 14.22 O ATOM 148 CB LEU A 10 10.608 -0.138 -7.642 1.00 11.10 C ATOM 149 CG LEU A 10 11.792 -0.503 -6.746 1.00 32.41 C ATOM 150 CD1 LEU A 10 13.065 -0.630 -7.569 1.00 34.35 C ATOM 151 CD2 LEU A 10 11.967 0.532 -5.645 1.00 1.40 C ATOM 0 H LEU A 10 8.835 1.344 -9.311 1.00 63.32 H new ATOM 0 HA LEU A 10 11.266 1.906 -7.735 1.00 14.11 H new ATOM 0 HB2 LEU A 10 9.702 -0.148 -7.035 1.00 11.10 H new ATOM 0 HB3 LEU A 10 10.495 -0.917 -8.396 1.00 11.10 H new ATOM 0 HG LEU A 10 11.587 -1.467 -6.281 1.00 32.41 H new ATOM 0 HD11 LEU A 10 13.897 -0.890 -6.915 1.00 34.35 H new ATOM 0 HD12 LEU A 10 12.937 -1.410 -8.320 1.00 34.35 H new ATOM 0 HD13 LEU A 10 13.275 0.319 -8.063 1.00 34.35 H new ATOM 0 HD21 LEU A 10 12.814 0.256 -5.017 1.00 1.40 H new ATOM 0 HD22 LEU A 10 12.149 1.510 -6.091 1.00 1.40 H new ATOM 0 HD23 LEU A 10 11.063 0.573 -5.037 1.00 1.40 H new ATOM 163 N MET A 11 10.707 0.532 -10.682 1.00 24.24 N ATOM 164 CA MET A 11 11.281 0.328 -12.007 1.00 1.02 C ATOM 165 C MET A 11 11.585 1.663 -12.679 1.00 2.22 C ATOM 166 O MET A 11 12.731 1.975 -13.003 1.00 40.34 O ATOM 167 CB MET A 11 10.326 -0.489 -12.879 1.00 63.40 C ATOM 168 CG MET A 11 10.898 -1.829 -13.316 1.00 10.54 C ATOM 169 SD MET A 11 10.959 -3.029 -11.972 1.00 20.13 S ATOM 170 CE MET A 11 10.747 -4.561 -12.876 1.00 15.52 C ATOM 0 H MET A 11 9.732 0.245 -10.595 1.00 24.24 H new ATOM 0 HA MET A 11 12.215 -0.221 -11.890 1.00 1.02 H new ATOM 0 HB2 MET A 11 9.401 -0.660 -12.329 1.00 63.40 H new ATOM 0 HB3 MET A 11 10.067 0.093 -13.764 1.00 63.40 H new ATOM 0 HG2 MET A 11 10.293 -2.230 -14.129 1.00 10.54 H new ATOM 0 HG3 MET A 11 11.903 -1.679 -13.710 1.00 10.54 H new ATOM 0 HE1 MET A 11 10.763 -5.399 -12.180 1.00 15.52 H new ATOM 0 HE2 MET A 11 9.792 -4.544 -13.402 1.00 15.52 H new ATOM 0 HE3 MET A 11 11.557 -4.673 -13.597 1.00 15.52 H new ATOM 180 N PRO A 12 10.536 2.471 -12.894 1.00 3.25 N ATOM 181 CA PRO A 12 10.667 3.786 -13.529 1.00 32.04 C ATOM 182 C PRO A 12 11.384 4.792 -12.636 1.00 2.54 C ATOM 183 O PRO A 12 11.598 5.942 -13.024 1.00 32.43 O ATOM 184 CB PRO A 12 9.215 4.214 -13.759 1.00 4.43 C ATOM 185 CG PRO A 12 8.434 3.476 -12.727 1.00 4.10 C ATOM 186 CD PRO A 12 9.142 2.164 -12.532 1.00 62.23 C ATOM 0 HA PRO A 12 11.262 3.741 -14.441 1.00 32.04 H new ATOM 0 HB2 PRO A 12 9.098 5.292 -13.648 1.00 4.43 H new ATOM 0 HB3 PRO A 12 8.882 3.959 -14.765 1.00 4.43 H new ATOM 0 HG2 PRO A 12 8.391 4.038 -11.794 1.00 4.10 H new ATOM 0 HG3 PRO A 12 7.406 3.320 -13.053 1.00 4.10 H new ATOM 0 HD2 PRO A 12 9.062 1.813 -11.503 1.00 62.23 H new ATOM 0 HD3 PRO A 12 8.724 1.384 -13.168 1.00 62.23 H new ATOM 194 N THR A 13 11.755 4.354 -11.437 1.00 2.14 N ATOM 195 CA THR A 13 12.449 5.217 -10.488 1.00 75.33 C ATOM 196 C THR A 13 13.922 4.842 -10.380 1.00 20.34 C ATOM 197 O THR A 13 14.790 5.711 -10.290 1.00 53.55 O ATOM 198 CB THR A 13 11.807 5.144 -9.090 1.00 24.44 C ATOM 199 OG1 THR A 13 10.486 5.695 -9.127 1.00 4.22 O ATOM 200 CG2 THR A 13 12.648 5.896 -8.069 1.00 70.20 C ATOM 0 H THR A 13 11.587 3.406 -11.100 1.00 2.14 H new ATOM 0 HA THR A 13 12.364 6.236 -10.865 1.00 75.33 H new ATOM 0 HB THR A 13 11.754 4.097 -8.793 1.00 24.44 H new ATOM 0 HG1 THR A 13 10.085 5.643 -8.234 1.00 4.22 H new ATOM 0 HG21 THR A 13 12.175 5.831 -7.089 1.00 70.20 H new ATOM 0 HG22 THR A 13 13.643 5.455 -8.022 1.00 70.20 H new ATOM 0 HG23 THR A 13 12.729 6.942 -8.364 1.00 70.20 H new ATOM 208 N LEU A 14 14.199 3.543 -10.388 1.00 62.51 N ATOM 209 CA LEU A 14 15.570 3.052 -10.292 1.00 73.15 C ATOM 210 C LEU A 14 16.150 2.783 -11.677 1.00 74.23 C ATOM 211 O LEU A 14 17.358 2.884 -11.884 1.00 45.12 O ATOM 212 CB LEU A 14 15.618 1.776 -9.450 1.00 71.01 C ATOM 213 CG LEU A 14 16.753 1.688 -8.430 1.00 25.31 C ATOM 214 CD1 LEU A 14 16.328 2.298 -7.103 1.00 70.44 C ATOM 215 CD2 LEU A 14 17.188 0.242 -8.239 1.00 70.23 C ATOM 0 H LEU A 14 13.493 2.810 -10.460 1.00 62.51 H new ATOM 0 HA LEU A 14 16.172 3.821 -9.809 1.00 73.15 H new ATOM 0 HB2 LEU A 14 14.671 1.679 -8.919 1.00 71.01 H new ATOM 0 HB3 LEU A 14 15.695 0.923 -10.124 1.00 71.01 H new ATOM 0 HG LEU A 14 17.602 2.255 -8.811 1.00 25.31 H new ATOM 0 HD11 LEU A 14 17.149 2.226 -6.390 1.00 70.44 H new ATOM 0 HD12 LEU A 14 16.067 3.346 -7.251 1.00 70.44 H new ATOM 0 HD13 LEU A 14 15.463 1.760 -6.716 1.00 70.44 H new ATOM 0 HD21 LEU A 14 17.997 0.199 -7.510 1.00 70.23 H new ATOM 0 HD22 LEU A 14 16.344 -0.348 -7.881 1.00 70.23 H new ATOM 0 HD23 LEU A 14 17.535 -0.162 -9.190 1.00 70.23 H new ATOM 227 N GLN A 15 15.279 2.442 -12.622 1.00 32.32 N ATOM 228 CA GLN A 15 15.705 2.160 -13.987 1.00 42.15 C ATOM 229 C GLN A 15 15.182 3.221 -14.951 1.00 21.44 C ATOM 230 O GLN A 15 15.620 3.302 -16.097 1.00 44.53 O ATOM 231 CB GLN A 15 15.219 0.776 -14.421 1.00 13.11 C ATOM 232 CG GLN A 15 16.029 -0.366 -13.830 1.00 63.22 C ATOM 233 CD GLN A 15 15.273 -1.125 -12.758 1.00 11.25 C ATOM 234 OE1 GLN A 15 14.623 -0.392 -11.861 1.00 11.04 O flip ATOM 235 NE2 GLN A 15 15.273 -2.356 -12.735 1.00 32.32 N flip ATOM 0 H GLN A 15 14.275 2.355 -12.467 1.00 32.32 H new ATOM 0 HA GLN A 15 16.795 2.178 -14.011 1.00 42.15 H new ATOM 0 HB2 GLN A 15 14.175 0.659 -14.130 1.00 13.11 H new ATOM 0 HB3 GLN A 15 15.256 0.712 -15.508 1.00 13.11 H new ATOM 0 HG2 GLN A 15 16.313 -1.055 -14.626 1.00 63.22 H new ATOM 0 HG3 GLN A 15 16.952 0.030 -13.407 1.00 63.22 H new ATOM 0 HE21 GLN A 15 15.786 -2.879 -13.444 1.00 32.32 H new ATOM 0 HE22 GLN A 15 14.760 -2.852 -12.007 1.00 32.32 H new ATOM 244 N GLY A 16 14.241 4.032 -14.476 1.00 62.43 N ATOM 245 CA GLY A 16 13.672 5.075 -15.309 1.00 62.13 C ATOM 246 C GLY A 16 14.596 6.267 -15.457 1.00 45.23 C ATOM 247 O GLY A 16 14.362 7.145 -16.289 1.00 34.00 O ATOM 0 H GLY A 16 13.863 3.985 -13.530 1.00 62.43 H new ATOM 0 HA2 GLY A 16 13.449 4.667 -16.295 1.00 62.13 H new ATOM 0 HA3 GLY A 16 12.726 5.404 -14.879 1.00 62.13 H new ATOM 270 N LEU A 18 17.662 5.933 -16.316 1.00 33.24 N ATOM 271 CA LEU A 18 18.654 5.539 -17.309 1.00 45.35 C ATOM 272 C LEU A 18 18.097 4.468 -18.241 1.00 40.24 C ATOM 273 O LEU A 18 18.850 3.713 -18.856 1.00 23.53 O ATOM 274 CB LEU A 18 19.919 5.024 -16.620 1.00 32.32 C ATOM 275 CG LEU A 18 19.738 4.489 -15.199 1.00 34.31 C ATOM 276 CD1 LEU A 18 18.825 3.272 -15.199 1.00 14.51 C ATOM 277 CD2 LEU A 18 21.086 4.146 -14.582 1.00 71.22 C ATOM 0 HA LEU A 18 18.904 6.418 -17.904 1.00 45.35 H new ATOM 0 HB2 LEU A 18 20.346 4.231 -17.234 1.00 32.32 H new ATOM 0 HB3 LEU A 18 20.649 5.833 -16.592 1.00 32.32 H new ATOM 0 HG LEU A 18 19.272 5.268 -14.595 1.00 34.31 H new ATOM 0 HD11 LEU A 18 18.708 2.905 -14.179 1.00 14.51 H new ATOM 0 HD12 LEU A 18 17.850 3.549 -15.599 1.00 14.51 H new ATOM 0 HD13 LEU A 18 19.262 2.489 -15.818 1.00 14.51 H new ATOM 0 HD21 LEU A 18 20.937 3.767 -13.571 1.00 71.22 H new ATOM 0 HD22 LEU A 18 21.580 3.385 -15.186 1.00 71.22 H new ATOM 0 HD23 LEU A 18 21.708 5.040 -14.546 1.00 71.22 H new ATOM 289 N ASP A 19 16.774 4.410 -18.343 1.00 52.42 N ATOM 290 CA ASP A 19 16.115 3.435 -19.204 1.00 30.43 C ATOM 291 C ASP A 19 16.184 3.865 -20.666 1.00 15.35 C ATOM 292 O ASP A 19 16.295 5.049 -20.985 1.00 5.12 O ATOM 293 CB ASP A 19 14.657 3.252 -18.781 1.00 15.33 C ATOM 294 CG ASP A 19 14.401 1.897 -18.152 1.00 62.51 C ATOM 295 OD1 ASP A 19 13.227 1.472 -18.113 1.00 1.14 O ATOM 296 OD2 ASP A 19 15.375 1.260 -17.700 1.00 65.54 O1- ATOM 0 H ASP A 19 16.136 5.027 -17.840 1.00 52.42 H new ATOM 0 HA ASP A 19 16.637 2.484 -19.100 1.00 30.43 H new ATOM 0 HB2 ASP A 19 14.387 4.035 -18.072 1.00 15.33 H new ATOM 0 HB3 ASP A 19 14.012 3.373 -19.651 1.00 15.33 H new ATOM 301 N PRO A 20 16.116 2.883 -21.576 1.00 60.31 N ATOM 302 CA PRO A 20 16.169 3.136 -23.019 1.00 62.40 C ATOM 303 C PRO A 20 14.913 3.831 -23.532 1.00 71.24 C ATOM 304 O PRO A 20 14.851 4.244 -24.690 1.00 12.13 O ATOM 305 CB PRO A 20 16.288 1.733 -23.621 1.00 0.12 C ATOM 306 CG PRO A 20 15.678 0.832 -22.604 1.00 33.42 C ATOM 307 CD PRO A 20 15.982 1.449 -21.267 1.00 41.20 C ATOM 0 HA PRO A 20 16.991 3.801 -23.286 1.00 62.40 H new ATOM 0 HB2 PRO A 20 15.764 1.666 -24.575 1.00 0.12 H new ATOM 0 HB3 PRO A 20 17.329 1.470 -23.810 1.00 0.12 H new ATOM 0 HG2 PRO A 20 14.602 0.743 -22.757 1.00 33.42 H new ATOM 0 HG3 PRO A 20 16.094 -0.173 -22.673 1.00 33.42 H new ATOM 0 HD2 PRO A 20 15.183 1.266 -20.549 1.00 41.20 H new ATOM 0 HD3 PRO A 20 16.897 1.043 -20.836 1.00 41.20 H new ATOM 315 N GLU A 21 13.915 3.956 -22.664 1.00 15.44 N ATOM 316 CA GLU A 21 12.660 4.603 -23.031 1.00 2.24 C ATOM 317 C GLU A 21 12.307 5.707 -22.038 1.00 52.33 C ATOM 318 O GLU A 21 11.816 6.769 -22.423 1.00 61.40 O ATOM 319 CB GLU A 21 11.529 3.575 -23.091 1.00 32.15 C ATOM 320 CG GLU A 21 10.271 4.010 -22.358 1.00 0.43 C ATOM 321 CD GLU A 21 9.095 3.089 -22.619 1.00 3.04 C ATOM 322 OE1 GLU A 21 8.930 2.110 -21.861 1.00 64.31 O ATOM 323 OE2 GLU A 21 8.341 3.347 -23.579 1.00 73.44 O1- ATOM 0 H GLU A 21 13.950 3.618 -21.702 1.00 15.44 H new ATOM 0 HA GLU A 21 12.786 5.051 -24.017 1.00 2.24 H new ATOM 0 HB2 GLU A 21 11.282 3.380 -24.135 1.00 32.15 H new ATOM 0 HB3 GLU A 21 11.881 2.635 -22.665 1.00 32.15 H new ATOM 0 HG2 GLU A 21 10.472 4.042 -21.287 1.00 0.43 H new ATOM 0 HG3 GLU A 21 10.009 5.023 -22.664 1.00 0.43 H new ATOM 330 N SER A 22 12.559 5.448 -20.759 1.00 44.42 N ATOM 331 CA SER A 22 12.264 6.417 -19.710 1.00 51.44 C ATOM 332 C SER A 22 13.307 7.530 -19.689 1.00 44.21 C ATOM 333 O SER A 22 12.970 8.711 -19.617 1.00 52.33 O ATOM 334 CB SER A 22 12.212 5.725 -18.347 1.00 42.10 C ATOM 335 OG SER A 22 10.890 5.699 -17.838 1.00 51.11 O ATOM 0 H SER A 22 12.967 4.575 -20.424 1.00 44.42 H new ATOM 0 HA SER A 22 11.291 6.859 -19.922 1.00 51.44 H new ATOM 0 HB2 SER A 22 12.590 4.707 -18.438 1.00 42.10 H new ATOM 0 HB3 SER A 22 12.865 6.246 -17.646 1.00 42.10 H new ATOM 0 HG SER A 22 10.884 5.250 -16.967 1.00 51.11 H new ATOM 341 N ALA A 23 14.577 7.143 -19.752 1.00 43.11 N ATOM 342 CA ALA A 23 15.671 8.107 -19.741 1.00 70.40 C ATOM 343 C ALA A 23 15.870 8.727 -21.120 1.00 13.33 C ATOM 344 O ALA A 23 16.227 9.900 -21.238 1.00 71.11 O ATOM 345 CB ALA A 23 16.956 7.441 -19.269 1.00 55.44 C ATOM 0 H ALA A 23 14.874 6.169 -19.811 1.00 43.11 H new ATOM 0 HA ALA A 23 15.412 8.906 -19.046 1.00 70.40 H new ATOM 0 HB1 ALA A 23 17.765 8.172 -19.266 1.00 55.44 H new ATOM 0 HB2 ALA A 23 16.815 7.051 -18.261 1.00 55.44 H new ATOM 0 HB3 ALA A 23 17.210 6.622 -19.942 1.00 55.44 H new ATOM 351 N HIS A 24 15.637 7.933 -22.160 1.00 52.52 N ATOM 352 CA HIS A 24 15.791 8.406 -23.532 1.00 24.44 C ATOM 353 C HIS A 24 14.697 9.407 -23.888 1.00 2.52 C ATOM 354 O HIS A 24 14.929 10.352 -24.643 1.00 71.31 O ATOM 355 CB HIS A 24 15.757 7.228 -24.506 1.00 22.43 C ATOM 356 CG HIS A 24 14.946 7.492 -25.737 1.00 31.33 C ATOM 357 ND1 HIS A 24 15.481 8.024 -26.891 1.00 31.51 N ATOM 358 CD2 HIS A 24 13.631 7.292 -25.990 1.00 43.42 C ATOM 359 CE1 HIS A 24 14.530 8.142 -27.801 1.00 22.45 C ATOM 360 NE2 HIS A 24 13.398 7.704 -27.279 1.00 41.42 N ATOM 0 H HIS A 24 15.341 6.960 -22.080 1.00 52.52 H new ATOM 0 HA HIS A 24 16.756 8.906 -23.611 1.00 24.44 H new ATOM 0 HB2 HIS A 24 16.777 6.980 -24.799 1.00 22.43 H new ATOM 0 HB3 HIS A 24 15.352 6.355 -23.994 1.00 22.43 H new ATOM 0 HD2 HIS A 24 12.902 6.885 -25.306 1.00 43.42 H new ATOM 0 HE1 HIS A 24 14.657 8.530 -28.801 1.00 22.45 H new ATOM 0 HE2 HIS A 24 12.497 7.676 -27.756 1.00 41.42 H new ATOM 368 N ARG A 25 13.505 9.194 -23.340 1.00 3.52 N ATOM 369 CA ARG A 25 12.375 10.077 -23.602 1.00 2.52 C ATOM 370 C ARG A 25 12.529 11.396 -22.849 1.00 64.20 C ATOM 371 O ARG A 25 12.212 12.464 -23.374 1.00 74.21 O ATOM 372 CB ARG A 25 11.065 9.398 -23.198 1.00 64.25 C ATOM 373 CG ARG A 25 9.845 10.292 -23.345 1.00 71.25 C ATOM 374 CD ARG A 25 9.007 10.304 -22.076 1.00 63.03 C ATOM 375 NE ARG A 25 8.437 8.992 -21.784 1.00 72.34 N ATOM 376 CZ ARG A 25 7.381 8.807 -21.000 1.00 55.43 C ATOM 377 NH1 ARG A 25 6.783 9.846 -20.433 1.00 54.00 N1+ ATOM 378 NH2 ARG A 25 6.920 7.582 -20.783 1.00 11.24 N ATOM 0 H ARG A 25 13.297 8.418 -22.712 1.00 3.52 H new ATOM 0 HA ARG A 25 12.353 10.289 -24.671 1.00 2.52 H new ATOM 0 HB2 ARG A 25 10.926 8.505 -23.807 1.00 64.25 H new ATOM 0 HB3 ARG A 25 11.141 9.069 -22.162 1.00 64.25 H new ATOM 0 HG2 ARG A 25 10.163 11.307 -23.582 1.00 71.25 H new ATOM 0 HG3 ARG A 25 9.237 9.945 -24.181 1.00 71.25 H new ATOM 0 HD2 ARG A 25 9.624 10.626 -21.237 1.00 63.03 H new ATOM 0 HD3 ARG A 25 8.204 11.033 -22.179 1.00 63.03 H new ATOM 0 HE ARG A 25 8.874 8.172 -22.205 1.00 72.34 H new ATOM 0 HH11 ARG A 25 7.134 10.789 -20.599 1.00 54.00 H new ATOM 0 HH12 ARG A 25 5.972 9.702 -19.831 1.00 54.00 H new ATOM 0 HH21 ARG A 25 7.377 6.781 -21.219 1.00 11.24 H new ATOM 0 HH22 ARG A 25 6.109 7.442 -20.181 1.00 11.24 H new ATOM 392 N LEU A 26 13.018 11.314 -21.617 1.00 23.44 N ATOM 393 CA LEU A 26 13.215 12.500 -20.791 1.00 5.00 C ATOM 394 C LEU A 26 14.479 13.247 -21.204 1.00 44.23 C ATOM 395 O LEU A 26 14.632 14.434 -20.919 1.00 13.51 O ATOM 396 CB LEU A 26 13.300 12.110 -19.314 1.00 70.44 C ATOM 397 CG LEU A 26 12.323 12.818 -18.376 1.00 11.43 C ATOM 398 CD1 LEU A 26 12.425 12.248 -16.970 1.00 13.14 C ATOM 399 CD2 LEU A 26 12.585 14.317 -18.366 1.00 3.34 C ATOM 0 H LEU A 26 13.286 10.438 -21.168 1.00 23.44 H new ATOM 0 HA LEU A 26 12.360 13.160 -20.937 1.00 5.00 H new ATOM 0 HB2 LEU A 26 13.137 11.035 -19.233 1.00 70.44 H new ATOM 0 HB3 LEU A 26 14.314 12.306 -18.965 1.00 70.44 H new ATOM 0 HG LEU A 26 11.310 12.649 -18.742 1.00 11.43 H new ATOM 0 HD11 LEU A 26 11.722 12.764 -16.316 1.00 13.14 H new ATOM 0 HD12 LEU A 26 12.187 11.184 -16.990 1.00 13.14 H new ATOM 0 HD13 LEU A 26 13.439 12.386 -16.594 1.00 13.14 H new ATOM 0 HD21 LEU A 26 11.880 14.805 -17.693 1.00 3.34 H new ATOM 0 HD22 LEU A 26 13.603 14.506 -18.025 1.00 3.34 H new ATOM 0 HD23 LEU A 26 12.460 14.715 -19.373 1.00 3.34 H new ATOM 411 N ALA A 27 15.382 12.544 -21.880 1.00 21.20 N ATOM 412 CA ALA A 27 16.631 13.141 -22.336 1.00 52.53 C ATOM 413 C ALA A 27 16.486 13.708 -23.745 1.00 30.33 C ATOM 414 O ALA A 27 16.863 14.850 -24.007 1.00 71.24 O ATOM 415 CB ALA A 27 17.754 12.116 -22.290 1.00 43.44 C ATOM 0 H ALA A 27 15.272 11.560 -22.124 1.00 21.20 H new ATOM 0 HA ALA A 27 16.878 13.964 -21.665 1.00 52.53 H new ATOM 0 HB1 ALA A 27 18.681 12.576 -22.633 1.00 43.44 H new ATOM 0 HB2 ALA A 27 17.882 11.762 -21.267 1.00 43.44 H new ATOM 0 HB3 ALA A 27 17.505 11.275 -22.937 1.00 43.44 H new ATOM 421 N VAL A 28 15.938 12.901 -24.648 1.00 50.33 N ATOM 422 CA VAL A 28 15.745 13.322 -26.031 1.00 34.21 C ATOM 423 C VAL A 28 15.048 14.676 -26.101 1.00 72.12 C ATOM 424 O VAL A 28 15.261 15.447 -27.037 1.00 11.33 O ATOM 425 CB VAL A 28 14.918 12.290 -26.821 1.00 70.20 C ATOM 426 CG1 VAL A 28 13.489 12.239 -26.302 1.00 2.53 C ATOM 427 CG2 VAL A 28 14.943 12.613 -28.307 1.00 53.32 C ATOM 0 H VAL A 28 15.620 11.953 -24.447 1.00 50.33 H new ATOM 0 HA VAL A 28 16.736 13.403 -26.479 1.00 34.21 H new ATOM 0 HB VAL A 28 15.365 11.306 -26.678 1.00 70.20 H new ATOM 0 HG11 VAL A 28 12.921 11.504 -26.873 1.00 2.53 H new ATOM 0 HG12 VAL A 28 13.494 11.956 -25.249 1.00 2.53 H new ATOM 0 HG13 VAL A 28 13.027 13.220 -26.412 1.00 2.53 H new ATOM 0 HG21 VAL A 28 14.354 11.874 -28.850 1.00 53.32 H new ATOM 0 HG22 VAL A 28 14.521 13.605 -28.471 1.00 53.32 H new ATOM 0 HG23 VAL A 28 15.972 12.592 -28.667 1.00 53.32 H new ATOM 437 N ARG A 29 14.215 14.959 -25.105 1.00 75.22 N ATOM 438 CA ARG A 29 13.484 16.220 -25.055 1.00 23.42 C ATOM 439 C ARG A 29 14.404 17.364 -24.640 1.00 11.41 C ATOM 440 O ARG A 29 14.344 18.458 -25.202 1.00 54.02 O ATOM 441 CB ARG A 29 12.311 16.115 -24.079 1.00 54.12 C ATOM 442 CG ARG A 29 12.721 15.706 -22.674 1.00 41.30 C ATOM 443 CD ARG A 29 11.511 15.525 -21.771 1.00 23.13 C ATOM 444 NE ARG A 29 10.852 16.795 -21.477 1.00 62.40 N ATOM 445 CZ ARG A 29 9.969 16.955 -20.498 1.00 31.10 C ATOM 446 NH1 ARG A 29 9.641 15.931 -19.722 1.00 70.23 N1+ ATOM 447 NH2 ARG A 29 9.412 18.142 -20.293 1.00 31.31 N ATOM 0 H ARG A 29 14.029 14.332 -24.322 1.00 75.22 H new ATOM 0 HA ARG A 29 13.099 16.429 -26.053 1.00 23.42 H new ATOM 0 HB2 ARG A 29 11.800 17.077 -24.034 1.00 54.12 H new ATOM 0 HB3 ARG A 29 11.593 15.391 -24.464 1.00 54.12 H new ATOM 0 HG2 ARG A 29 13.288 14.776 -22.715 1.00 41.30 H new ATOM 0 HG3 ARG A 29 13.382 16.463 -22.252 1.00 41.30 H new ATOM 0 HD2 ARG A 29 10.801 14.850 -22.248 1.00 23.13 H new ATOM 0 HD3 ARG A 29 11.822 15.054 -20.839 1.00 23.13 H new ATOM 0 HE ARG A 29 11.083 17.603 -22.055 1.00 62.40 H new ATOM 0 HH11 ARG A 29 10.067 15.017 -19.876 1.00 70.23 H new ATOM 0 HH12 ARG A 29 8.963 16.057 -18.971 1.00 70.23 H new ATOM 0 HH21 ARG A 29 9.662 18.932 -20.888 1.00 31.31 H new ATOM 0 HH22 ARG A 29 8.734 18.264 -19.541 1.00 31.31 H new ATOM 461 N PHE A 30 15.254 17.105 -23.652 1.00 43.02 N ATOM 462 CA PHE A 30 16.186 18.114 -23.161 1.00 60.40 C ATOM 463 C PHE A 30 17.360 18.283 -24.121 1.00 52.21 C ATOM 464 O PHE A 30 18.106 19.259 -24.042 1.00 5.41 O ATOM 465 CB PHE A 30 16.700 17.730 -21.772 1.00 1.01 C ATOM 466 CG PHE A 30 15.612 17.605 -20.744 1.00 24.33 C ATOM 467 CD1 PHE A 30 15.750 16.736 -19.673 1.00 10.53 C ATOM 468 CD2 PHE A 30 14.452 18.355 -20.849 1.00 21.35 C ATOM 469 CE1 PHE A 30 14.751 16.619 -18.725 1.00 21.15 C ATOM 470 CE2 PHE A 30 13.450 18.242 -19.903 1.00 61.33 C ATOM 471 CZ PHE A 30 13.599 17.372 -18.841 1.00 22.12 C ATOM 0 H PHE A 30 15.317 16.205 -23.176 1.00 43.02 H new ATOM 0 HA PHE A 30 15.654 19.063 -23.095 1.00 60.40 H new ATOM 0 HB2 PHE A 30 17.235 16.783 -21.840 1.00 1.01 H new ATOM 0 HB3 PHE A 30 17.419 18.479 -21.439 1.00 1.01 H new ATOM 0 HD1 PHE A 30 16.648 16.144 -19.578 1.00 10.53 H new ATOM 0 HD2 PHE A 30 14.329 19.035 -21.679 1.00 21.35 H new ATOM 0 HE1 PHE A 30 14.871 15.939 -17.894 1.00 21.15 H new ATOM 0 HE2 PHE A 30 12.551 18.834 -19.995 1.00 61.33 H new ATOM 0 HZ PHE A 30 12.816 17.281 -18.103 1.00 22.12 H new