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=-0.013) 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= -0.343 F(o=-2.6,f=-0.34) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.16 X(o=-0.16,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.972 -0.814 -0.236 1.00 70.44 N ATOM 2 CA GLY A 1 1.773 -0.660 -1.437 1.00 15.21 C ATOM 3 C GLY A 1 2.548 -1.916 -1.782 1.00 51.45 C ATOM 4 O GLY A 1 3.493 -2.282 -1.083 1.00 53.04 O ATOM 0 H1 GLY A 1 0.462 0.072 -0.043 1.00 70.44 H new ATOM 0 H2 GLY A 1 0.288 -1.585 -0.372 1.00 70.44 H new ATOM 0 H3 GLY A 1 1.592 -1.039 0.568 1.00 70.44 H new ATOM 0 HA2 GLY A 1 1.124 -0.397 -2.272 1.00 15.21 H new ATOM 0 HA3 GLY A 1 2.470 0.167 -1.302 1.00 15.21 H new ATOM 10 N ASP A 2 2.148 -2.578 -2.862 1.00 54.44 N ATOM 11 CA ASP A 2 2.812 -3.800 -3.300 1.00 32.03 C ATOM 12 C ASP A 2 2.939 -3.835 -4.820 1.00 30.45 C ATOM 13 O ASP A 2 4.036 -3.712 -5.362 1.00 63.05 O ATOM 14 CB ASP A 2 2.041 -5.027 -2.811 1.00 71.43 C ATOM 15 CG ASP A 2 2.383 -5.394 -1.381 1.00 31.43 C ATOM 16 OD1 ASP A 2 3.185 -6.332 -1.184 1.00 14.33 O ATOM 17 OD2 ASP A 2 1.850 -4.744 -0.458 1.00 55.21 O1- ATOM 0 H ASP A 2 1.367 -2.289 -3.451 1.00 54.44 H new ATOM 0 HA ASP A 2 3.814 -3.815 -2.870 1.00 32.03 H new ATOM 0 HB2 ASP A 2 0.971 -4.834 -2.887 1.00 71.43 H new ATOM 0 HB3 ASP A 2 2.260 -5.873 -3.462 1.00 71.43 H new ATOM 22 N GLU A 3 1.809 -4.006 -5.499 1.00 42.32 N ATOM 23 CA GLU A 3 1.796 -4.060 -6.956 1.00 51.33 C ATOM 24 C GLU A 3 1.950 -2.664 -7.554 1.00 13.02 C ATOM 25 O GLU A 3 2.375 -2.511 -8.699 1.00 11.10 O ATOM 26 CB GLU A 3 0.498 -4.699 -7.453 1.00 54.12 C ATOM 27 CG GLU A 3 0.246 -6.086 -6.887 1.00 25.32 C ATOM 28 CD GLU A 3 -1.099 -6.651 -7.301 1.00 5.11 C ATOM 29 OE1 GLU A 3 -1.991 -5.854 -7.660 1.00 45.12 O ATOM 30 OE2 GLU A 3 -1.259 -7.889 -7.266 1.00 14.44 O1- ATOM 0 H GLU A 3 0.892 -4.109 -5.064 1.00 42.32 H new ATOM 0 HA GLU A 3 2.640 -4.670 -7.279 1.00 51.33 H new ATOM 0 HB2 GLU A 3 -0.339 -4.052 -7.191 1.00 54.12 H new ATOM 0 HB3 GLU A 3 0.526 -4.760 -8.541 1.00 54.12 H new ATOM 0 HG2 GLU A 3 1.036 -6.759 -7.220 1.00 25.32 H new ATOM 0 HG3 GLU A 3 0.299 -6.045 -5.799 1.00 25.32 H new ATOM 37 N ARG A 4 1.600 -1.649 -6.770 1.00 21.31 N ATOM 38 CA ARG A 4 1.698 -0.266 -7.221 1.00 25.43 C ATOM 39 C ARG A 4 2.907 0.424 -6.596 1.00 44.34 C ATOM 40 O ARG A 4 3.155 1.606 -6.839 1.00 74.32 O ATOM 41 CB ARG A 4 0.422 0.499 -6.868 1.00 51.33 C ATOM 42 CG ARG A 4 -0.001 0.343 -5.417 1.00 2.34 C ATOM 43 CD ARG A 4 -1.214 -0.564 -5.284 1.00 63.20 C ATOM 44 NE ARG A 4 -2.453 0.123 -5.637 1.00 41.32 N ATOM 45 CZ ARG A 4 -3.662 -0.367 -5.388 1.00 70.12 C ATOM 46 NH1 ARG A 4 -3.794 -1.542 -4.787 1.00 41.34 N1+ ATOM 47 NH2 ARG A 4 -4.743 0.318 -5.740 1.00 4.12 N ATOM 0 H ARG A 4 1.246 -1.759 -5.820 1.00 21.31 H new ATOM 0 HA ARG A 4 1.823 -0.270 -8.304 1.00 25.43 H new ATOM 0 HB2 ARG A 4 0.572 1.557 -7.082 1.00 51.33 H new ATOM 0 HB3 ARG A 4 -0.387 0.155 -7.512 1.00 51.33 H new ATOM 0 HG2 ARG A 4 0.826 -0.067 -4.838 1.00 2.34 H new ATOM 0 HG3 ARG A 4 -0.230 1.322 -4.996 1.00 2.34 H new ATOM 0 HD2 ARG A 4 -1.087 -1.435 -5.926 1.00 63.20 H new ATOM 0 HD3 ARG A 4 -1.282 -0.930 -4.260 1.00 63.20 H new ATOM 0 HE ARG A 4 -2.386 1.029 -6.100 1.00 41.32 H new ATOM 0 HH11 ARG A 4 -2.966 -2.072 -4.515 1.00 41.34 H new ATOM 0 HH12 ARG A 4 -4.724 -1.916 -4.597 1.00 41.34 H new ATOM 0 HH21 ARG A 4 -4.646 1.222 -6.202 1.00 4.12 H new ATOM 0 HH22 ARG A 4 -5.671 -0.060 -5.548 1.00 4.12 H new ATOM 61 N PHE A 5 3.657 -0.321 -5.791 1.00 2.53 N ATOM 62 CA PHE A 5 4.840 0.220 -5.131 1.00 31.03 C ATOM 63 C PHE A 5 6.095 -0.534 -5.560 1.00 72.41 C ATOM 64 O PHE A 5 7.201 0.004 -5.518 1.00 2.33 O ATOM 65 CB PHE A 5 4.681 0.145 -3.611 1.00 31.43 C ATOM 66 CG PHE A 5 3.999 1.345 -3.019 1.00 70.01 C ATOM 67 CD1 PHE A 5 4.603 2.073 -2.007 1.00 21.55 C ATOM 68 CD2 PHE A 5 2.753 1.745 -3.475 1.00 44.42 C ATOM 69 CE1 PHE A 5 3.979 3.178 -1.460 1.00 75.11 C ATOM 70 CE2 PHE A 5 2.124 2.850 -2.933 1.00 42.10 C ATOM 71 CZ PHE A 5 2.737 3.566 -1.923 1.00 51.44 C ATOM 0 H PHE A 5 3.467 -1.301 -5.580 1.00 2.53 H new ATOM 0 HA PHE A 5 4.945 1.264 -5.428 1.00 31.03 H new ATOM 0 HB2 PHE A 5 4.111 -0.749 -3.357 1.00 31.43 H new ATOM 0 HB3 PHE A 5 5.665 0.035 -3.156 1.00 31.43 H new ATOM 0 HD1 PHE A 5 5.574 1.773 -1.641 1.00 21.55 H new ATOM 0 HD2 PHE A 5 2.268 1.187 -4.263 1.00 44.42 H new ATOM 0 HE1 PHE A 5 4.462 3.737 -0.672 1.00 75.11 H new ATOM 0 HE2 PHE A 5 1.154 3.153 -3.299 1.00 42.10 H new ATOM 0 HZ PHE A 5 2.246 4.428 -1.496 1.00 51.44 H new ATOM 81 N TYR A 6 5.914 -1.784 -5.973 1.00 3.03 N ATOM 82 CA TYR A 6 7.031 -2.615 -6.406 1.00 44.44 C ATOM 83 C TYR A 6 7.144 -2.625 -7.928 1.00 20.22 C ATOM 84 O TYR A 6 8.185 -2.977 -8.482 1.00 1.11 O ATOM 85 CB TYR A 6 6.864 -4.043 -5.886 1.00 70.32 C ATOM 86 CG TYR A 6 6.733 -4.129 -4.382 1.00 51.33 C ATOM 87 CD1 TYR A 6 7.315 -3.172 -3.559 1.00 72.24 C ATOM 88 CD2 TYR A 6 6.028 -5.166 -3.784 1.00 63.03 C ATOM 89 CE1 TYR A 6 7.198 -3.246 -2.185 1.00 23.42 C ATOM 90 CE2 TYR A 6 5.905 -5.247 -2.411 1.00 24.42 C ATOM 91 CZ TYR A 6 6.492 -4.285 -1.615 1.00 63.54 C ATOM 92 OH TYR A 6 6.373 -4.364 -0.247 1.00 4.23 O ATOM 0 H TYR A 6 5.004 -2.244 -6.017 1.00 3.03 H new ATOM 0 HA TYR A 6 7.947 -2.191 -5.994 1.00 44.44 H new ATOM 0 HB2 TYR A 6 5.981 -4.487 -6.345 1.00 70.32 H new ATOM 0 HB3 TYR A 6 7.721 -4.638 -6.202 1.00 70.32 H new ATOM 0 HD1 TYR A 6 7.868 -2.357 -4.002 1.00 72.24 H new ATOM 0 HD2 TYR A 6 5.568 -5.922 -4.404 1.00 63.03 H new ATOM 0 HE1 TYR A 6 7.657 -2.494 -1.560 1.00 23.42 H new ATOM 0 HE2 TYR A 6 5.352 -6.059 -1.963 1.00 24.42 H new ATOM 0 HH TYR A 6 5.844 -5.154 -0.010 1.00 4.23 H new ATOM 102 N ALA A 7 6.064 -2.236 -8.597 1.00 72.42 N ATOM 103 CA ALA A 7 6.040 -2.198 -10.054 1.00 64.51 C ATOM 104 C ALA A 7 5.815 -0.779 -10.563 1.00 12.32 C ATOM 105 O ALA A 7 6.181 -0.449 -11.690 1.00 54.33 O ATOM 106 CB ALA A 7 4.963 -3.130 -10.589 1.00 62.31 C ATOM 0 H ALA A 7 5.194 -1.943 -8.153 1.00 72.42 H new ATOM 0 HA ALA A 7 7.011 -2.536 -10.417 1.00 64.51 H new ATOM 0 HB1 ALA A 7 4.957 -3.091 -11.678 1.00 62.31 H new ATOM 0 HB2 ALA A 7 5.169 -4.150 -10.263 1.00 62.31 H new ATOM 0 HB3 ALA A 7 3.990 -2.818 -10.209 1.00 62.31 H new ATOM 112 N GLU A 8 5.210 0.056 -9.724 1.00 14.40 N ATOM 113 CA GLU A 8 4.933 1.440 -10.091 1.00 43.24 C ATOM 114 C GLU A 8 5.920 2.389 -9.417 1.00 52.54 C ATOM 115 O GLU A 8 5.976 3.577 -9.740 1.00 71.42 O ATOM 116 CB GLU A 8 3.501 1.817 -9.706 1.00 43.42 C ATOM 117 CG GLU A 8 2.700 2.415 -10.851 1.00 24.12 C ATOM 118 CD GLU A 8 2.599 3.925 -10.766 1.00 11.54 C ATOM 119 OE1 GLU A 8 1.470 4.435 -10.605 1.00 41.43 O ATOM 120 OE2 GLU A 8 3.647 4.597 -10.859 1.00 41.43 O1- ATOM 0 H GLU A 8 4.902 -0.202 -8.786 1.00 14.40 H new ATOM 0 HA GLU A 8 5.046 1.532 -11.171 1.00 43.24 H new ATOM 0 HB2 GLU A 8 2.987 0.929 -9.339 1.00 43.42 H new ATOM 0 HB3 GLU A 8 3.531 2.531 -8.883 1.00 43.42 H new ATOM 0 HG2 GLU A 8 3.164 2.138 -11.798 1.00 24.12 H new ATOM 0 HG3 GLU A 8 1.698 1.987 -10.851 1.00 24.12 H new ATOM 127 N HIS A 9 6.696 1.858 -8.478 1.00 62.14 N ATOM 128 CA HIS A 9 7.681 2.657 -7.758 1.00 13.14 C ATOM 129 C HIS A 9 9.056 1.999 -7.807 1.00 22.41 C ATOM 130 O HIS A 9 9.960 2.367 -7.055 1.00 52.44 O ATOM 131 CB HIS A 9 7.247 2.850 -6.304 1.00 53.33 C ATOM 132 CG HIS A 9 7.407 4.256 -5.813 1.00 52.12 C ATOM 133 ND1 HIS A 9 8.604 4.939 -5.863 1.00 53.04 N ATOM 134 CD2 HIS A 9 6.512 5.108 -5.261 1.00 52.54 C ATOM 135 CE1 HIS A 9 8.438 6.150 -5.362 1.00 44.01 C ATOM 136 NE2 HIS A 9 7.178 6.278 -4.990 1.00 14.42 N ATOM 0 H HIS A 9 6.662 0.878 -8.198 1.00 62.14 H new ATOM 0 HA HIS A 9 7.747 3.631 -8.243 1.00 13.14 H new ATOM 0 HB2 HIS A 9 6.202 2.555 -6.203 1.00 53.33 H new ATOM 0 HB3 HIS A 9 7.829 2.183 -5.668 1.00 53.33 H new ATOM 0 HD2 HIS A 9 5.469 4.906 -5.069 1.00 52.54 H new ATOM 0 HE1 HIS A 9 9.203 6.907 -5.272 1.00 44.01 H new ATOM 0 HE2 HIS A 9 6.766 7.111 -4.569 1.00 14.42 H new ATOM 144 N LEU A 10 9.208 1.022 -8.695 1.00 52.50 N ATOM 145 CA LEU A 10 10.473 0.311 -8.842 1.00 0.24 C ATOM 146 C LEU A 10 10.882 0.224 -10.308 1.00 72.45 C ATOM 147 O LEU A 10 12.047 0.424 -10.651 1.00 74.53 O ATOM 148 CB LEU A 10 10.363 -1.094 -8.246 1.00 51.43 C ATOM 149 CG LEU A 10 11.576 -1.584 -7.455 1.00 33.22 C ATOM 150 CD1 LEU A 10 11.241 -2.863 -6.703 1.00 70.35 C ATOM 151 CD2 LEU A 10 12.764 -1.802 -8.380 1.00 72.53 C ATOM 0 H LEU A 10 8.471 0.704 -9.324 1.00 52.50 H new ATOM 0 HA LEU A 10 11.239 0.868 -8.303 1.00 0.24 H new ATOM 0 HB2 LEU A 10 9.492 -1.122 -7.591 1.00 51.43 H new ATOM 0 HB3 LEU A 10 10.175 -1.797 -9.057 1.00 51.43 H new ATOM 0 HG LEU A 10 11.845 -0.818 -6.727 1.00 33.22 H new ATOM 0 HD11 LEU A 10 12.116 -3.197 -6.146 1.00 70.35 H new ATOM 0 HD12 LEU A 10 10.420 -2.674 -6.011 1.00 70.35 H new ATOM 0 HD13 LEU A 10 10.946 -3.636 -7.413 1.00 70.35 H new ATOM 0 HD21 LEU A 10 13.618 -2.151 -7.799 1.00 72.53 H new ATOM 0 HD22 LEU A 10 12.508 -2.548 -9.132 1.00 72.53 H new ATOM 0 HD23 LEU A 10 13.019 -0.864 -8.872 1.00 72.53 H new ATOM 163 N MET A 11 9.915 -0.074 -11.170 1.00 72.41 N ATOM 164 CA MET A 11 10.174 -0.185 -12.601 1.00 21.42 C ATOM 165 C MET A 11 10.488 1.180 -13.204 1.00 54.11 C ATOM 166 O MET A 11 11.564 1.409 -13.756 1.00 1.20 O ATOM 167 CB MET A 11 8.970 -0.806 -13.312 1.00 63.14 C ATOM 168 CG MET A 11 9.300 -2.089 -14.058 1.00 42.12 C ATOM 169 SD MET A 11 10.612 -1.867 -15.276 1.00 14.15 S ATOM 170 CE MET A 11 9.702 -2.105 -16.800 1.00 41.41 C ATOM 0 H MET A 11 8.945 -0.243 -10.903 1.00 72.41 H new ATOM 0 HA MET A 11 11.041 -0.831 -12.739 1.00 21.42 H new ATOM 0 HB2 MET A 11 8.191 -1.012 -12.578 1.00 63.14 H new ATOM 0 HB3 MET A 11 8.560 -0.081 -14.016 1.00 63.14 H new ATOM 0 HG2 MET A 11 9.600 -2.854 -13.342 1.00 42.12 H new ATOM 0 HG3 MET A 11 8.403 -2.455 -14.558 1.00 42.12 H new ATOM 0 HE1 MET A 11 10.378 -1.998 -17.648 1.00 41.41 H new ATOM 0 HE2 MET A 11 9.263 -3.102 -16.809 1.00 41.41 H new ATOM 0 HE3 MET A 11 8.910 -1.359 -16.871 1.00 41.41 H new ATOM 180 N PRO A 12 9.526 2.110 -13.098 1.00 65.33 N ATOM 181 CA PRO A 12 9.678 3.468 -13.628 1.00 14.34 C ATOM 182 C PRO A 12 10.693 4.288 -12.839 1.00 63.12 C ATOM 183 O PRO A 12 11.048 5.401 -13.230 1.00 75.34 O ATOM 184 CB PRO A 12 8.276 4.065 -13.477 1.00 42.51 C ATOM 185 CG PRO A 12 7.655 3.297 -12.362 1.00 53.23 C ATOM 186 CD PRO A 12 8.218 1.906 -12.453 1.00 44.13 C ATOM 0 HA PRO A 12 10.049 3.467 -14.653 1.00 14.34 H new ATOM 0 HB2 PRO A 12 8.322 5.129 -13.247 1.00 42.51 H new ATOM 0 HB3 PRO A 12 7.701 3.962 -14.397 1.00 42.51 H new ATOM 0 HG2 PRO A 12 7.889 3.750 -11.399 1.00 53.23 H new ATOM 0 HG3 PRO A 12 6.569 3.285 -12.454 1.00 53.23 H new ATOM 0 HD2 PRO A 12 8.322 1.449 -11.469 1.00 44.13 H new ATOM 0 HD3 PRO A 12 7.577 1.251 -13.043 1.00 44.13 H new ATOM 194 N THR A 13 11.160 3.731 -11.726 1.00 1.23 N ATOM 195 CA THR A 13 12.135 4.411 -10.882 1.00 62.42 C ATOM 196 C THR A 13 13.542 3.881 -11.132 1.00 65.32 C ATOM 197 O THR A 13 14.473 4.651 -11.376 1.00 32.54 O ATOM 198 CB THR A 13 11.796 4.248 -9.388 1.00 53.35 C ATOM 199 OG1 THR A 13 10.599 4.970 -9.077 1.00 1.52 O ATOM 200 CG2 THR A 13 12.938 4.748 -8.517 1.00 15.44 C ATOM 0 H THR A 13 10.879 2.811 -11.388 1.00 1.23 H new ATOM 0 HA THR A 13 12.096 5.469 -11.143 1.00 62.42 H new ATOM 0 HB THR A 13 11.643 3.188 -9.185 1.00 53.35 H new ATOM 0 HG1 THR A 13 10.389 4.860 -8.126 1.00 1.52 H new ATOM 0 HG21 THR A 13 12.676 4.623 -7.466 1.00 15.44 H new ATOM 0 HG22 THR A 13 13.840 4.177 -8.737 1.00 15.44 H new ATOM 0 HG23 THR A 13 13.118 5.803 -8.723 1.00 15.44 H new ATOM 208 N LEU A 14 13.692 2.562 -11.072 1.00 5.24 N ATOM 209 CA LEU A 14 14.988 1.928 -11.294 1.00 15.42 C ATOM 210 C LEU A 14 15.262 1.758 -12.785 1.00 33.15 C ATOM 211 O LEU A 14 16.409 1.598 -13.199 1.00 62.33 O ATOM 212 CB LEU A 14 15.038 0.568 -10.595 1.00 44.44 C ATOM 213 CG LEU A 14 16.323 0.256 -9.827 1.00 41.11 C ATOM 214 CD1 LEU A 14 16.039 -0.697 -8.677 1.00 33.13 C ATOM 215 CD2 LEU A 14 17.373 -0.329 -10.760 1.00 24.02 C ATOM 0 H LEU A 14 12.933 1.911 -10.872 1.00 5.24 H new ATOM 0 HA LEU A 14 15.759 2.574 -10.874 1.00 15.42 H new ATOM 0 HB2 LEU A 14 14.200 0.507 -9.901 1.00 44.44 H new ATOM 0 HB3 LEU A 14 14.888 -0.209 -11.344 1.00 44.44 H new ATOM 0 HG LEU A 14 16.712 1.187 -9.413 1.00 41.11 H new ATOM 0 HD11 LEU A 14 16.965 -0.908 -8.142 1.00 33.13 H new ATOM 0 HD12 LEU A 14 15.322 -0.241 -7.995 1.00 33.13 H new ATOM 0 HD13 LEU A 14 15.627 -1.627 -9.068 1.00 33.13 H new ATOM 0 HD21 LEU A 14 18.281 -0.545 -10.196 1.00 24.02 H new ATOM 0 HD22 LEU A 14 16.993 -1.250 -11.203 1.00 24.02 H new ATOM 0 HD23 LEU A 14 17.598 0.388 -11.550 1.00 24.02 H new ATOM 227 N GLN A 15 14.201 1.796 -13.584 1.00 72.42 N ATOM 228 CA GLN A 15 14.328 1.647 -15.029 1.00 62.11 C ATOM 229 C GLN A 15 13.512 2.708 -15.760 1.00 33.14 C ATOM 230 O GLN A 15 12.890 2.431 -16.785 1.00 23.35 O ATOM 231 CB GLN A 15 13.876 0.251 -15.461 1.00 53.12 C ATOM 232 CG GLN A 15 14.798 -0.861 -14.989 1.00 2.02 C ATOM 233 CD GLN A 15 14.132 -1.787 -13.990 1.00 4.32 C ATOM 234 OE1 GLN A 15 13.432 -1.208 -13.021 1.00 51.12 O flip ATOM 235 NE2 GLN A 15 14.246 -3.009 -14.087 1.00 43.22 N flip ATOM 0 H GLN A 15 13.244 1.929 -13.256 1.00 72.42 H new ATOM 0 HA GLN A 15 15.378 1.778 -15.291 1.00 62.11 H new ATOM 0 HB2 GLN A 15 12.873 0.068 -15.076 1.00 53.12 H new ATOM 0 HB3 GLN A 15 13.810 0.220 -16.549 1.00 53.12 H new ATOM 0 HG2 GLN A 15 15.132 -1.441 -15.850 1.00 2.02 H new ATOM 0 HG3 GLN A 15 15.687 -0.423 -14.536 1.00 2.02 H new ATOM 0 HE21 GLN A 15 14.794 -3.411 -14.848 1.00 43.22 H new ATOM 0 HE22 GLN A 15 13.793 -3.619 -13.407 1.00 43.22 H new ATOM 244 N GLY A 16 13.518 3.925 -15.224 1.00 54.02 N ATOM 245 CA GLY A 16 12.772 5.009 -15.837 1.00 61.33 C ATOM 246 C GLY A 16 13.410 6.362 -15.594 1.00 24.12 C ATOM 247 O GLY A 16 13.399 7.229 -16.469 1.00 61.40 O ATOM 0 H GLY A 16 14.026 4.179 -14.377 1.00 54.02 H new ATOM 0 HA2 GLY A 16 12.698 4.833 -16.910 1.00 61.33 H new ATOM 0 HA3 GLY A 16 11.755 5.014 -15.444 1.00 61.33 H new ATOM 270 N LEU A 18 16.425 6.840 -15.334 1.00 23.32 N ATOM 271 CA LEU A 18 17.715 6.825 -16.015 1.00 23.41 C ATOM 272 C LEU A 18 17.799 5.660 -16.996 1.00 64.22 C ATOM 273 O LEU A 18 18.861 5.062 -17.176 1.00 55.12 O ATOM 274 CB LEU A 18 18.852 6.730 -14.995 1.00 54.32 C ATOM 275 CG LEU A 18 18.534 5.974 -13.705 1.00 24.31 C ATOM 276 CD1 LEU A 18 18.188 4.524 -14.007 1.00 51.15 C ATOM 277 CD2 LEU A 18 19.707 6.053 -12.738 1.00 52.01 C ATOM 0 HA LEU A 18 17.813 7.755 -16.574 1.00 23.41 H new ATOM 0 HB2 LEU A 18 19.704 6.248 -15.474 1.00 54.32 H new ATOM 0 HB3 LEU A 18 19.164 7.741 -14.733 1.00 54.32 H new ATOM 0 HG LEU A 18 17.669 6.443 -13.236 1.00 24.31 H new ATOM 0 HD11 LEU A 18 17.965 4.002 -13.077 1.00 51.15 H new ATOM 0 HD12 LEU A 18 17.318 4.486 -14.662 1.00 51.15 H new ATOM 0 HD13 LEU A 18 19.033 4.043 -14.499 1.00 51.15 H new ATOM 0 HD21 LEU A 18 19.463 5.509 -11.825 1.00 52.01 H new ATOM 0 HD22 LEU A 18 20.589 5.610 -13.199 1.00 52.01 H new ATOM 0 HD23 LEU A 18 19.909 7.096 -12.496 1.00 52.01 H new ATOM 289 N ASP A 19 16.675 5.344 -17.629 1.00 40.34 N ATOM 290 CA ASP A 19 16.622 4.254 -18.596 1.00 21.41 C ATOM 291 C ASP A 19 16.964 4.752 -19.997 1.00 22.24 C ATOM 292 O ASP A 19 16.740 5.912 -20.341 1.00 50.24 O ATOM 293 CB ASP A 19 15.235 3.610 -18.595 1.00 33.31 C ATOM 294 CG ASP A 19 15.277 2.145 -18.206 1.00 15.14 C ATOM 295 OD1 ASP A 19 16.177 1.763 -17.429 1.00 62.44 O ATOM 296 OD2 ASP A 19 14.408 1.382 -18.676 1.00 61.55 O1- ATOM 0 H ASP A 19 15.788 5.827 -17.490 1.00 40.34 H new ATOM 0 HA ASP A 19 17.361 3.508 -18.305 1.00 21.41 H new ATOM 0 HB2 ASP A 19 14.588 4.148 -17.902 1.00 33.31 H new ATOM 0 HB3 ASP A 19 14.792 3.707 -19.586 1.00 33.31 H new ATOM 301 N PRO A 20 17.522 3.855 -20.824 1.00 55.32 N ATOM 302 CA PRO A 20 17.907 4.181 -22.200 1.00 43.14 C ATOM 303 C PRO A 20 16.699 4.409 -23.103 1.00 22.25 C ATOM 304 O PRO A 20 16.846 4.707 -24.287 1.00 40.12 O ATOM 305 CB PRO A 20 18.687 2.944 -22.653 1.00 33.33 C ATOM 306 CG PRO A 20 18.162 1.835 -21.807 1.00 1.44 C ATOM 307 CD PRO A 20 17.818 2.454 -20.480 1.00 55.42 C ATOM 0 HA PRO A 20 18.480 5.107 -22.254 1.00 43.14 H new ATOM 0 HB2 PRO A 20 18.529 2.743 -23.713 1.00 33.33 H new ATOM 0 HB3 PRO A 20 19.759 3.078 -22.510 1.00 33.33 H new ATOM 0 HG2 PRO A 20 17.284 1.378 -22.264 1.00 1.44 H new ATOM 0 HG3 PRO A 20 18.907 1.048 -21.689 1.00 1.44 H new ATOM 0 HD2 PRO A 20 16.961 1.964 -20.018 1.00 55.42 H new ATOM 0 HD3 PRO A 20 18.646 2.380 -19.775 1.00 55.42 H new ATOM 315 N GLU A 21 15.506 4.267 -22.534 1.00 22.54 N ATOM 316 CA GLU A 21 14.273 4.458 -23.288 1.00 1.41 C ATOM 317 C GLU A 21 13.385 5.505 -22.621 1.00 72.14 C ATOM 318 O GLU A 21 12.679 6.255 -23.295 1.00 10.50 O ATOM 319 CB GLU A 21 13.515 3.135 -23.414 1.00 11.33 C ATOM 320 CG GLU A 21 13.362 2.655 -24.847 1.00 45.12 C ATOM 321 CD GLU A 21 12.418 1.475 -24.970 1.00 21.02 C ATOM 322 OE1 GLU A 21 11.984 0.952 -23.922 1.00 10.11 O ATOM 323 OE2 GLU A 21 12.114 1.074 -26.112 1.00 55.35 O1- ATOM 0 H GLU A 21 15.367 4.020 -21.554 1.00 22.54 H new ATOM 0 HA GLU A 21 14.538 4.812 -24.284 1.00 1.41 H new ATOM 0 HB2 GLU A 21 14.037 2.371 -22.838 1.00 11.33 H new ATOM 0 HB3 GLU A 21 12.526 3.249 -22.970 1.00 11.33 H new ATOM 0 HG2 GLU A 21 12.994 3.475 -25.464 1.00 45.12 H new ATOM 0 HG3 GLU A 21 14.340 2.375 -25.239 1.00 45.12 H new ATOM 330 N SER A 22 13.425 5.548 -21.293 1.00 62.35 N ATOM 331 CA SER A 22 12.621 6.498 -20.535 1.00 11.35 C ATOM 332 C SER A 22 13.397 7.788 -20.284 1.00 33.12 C ATOM 333 O SER A 22 12.854 8.885 -20.407 1.00 11.43 O ATOM 334 CB SER A 22 12.188 5.883 -19.202 1.00 51.04 C ATOM 335 OG SER A 22 10.799 5.600 -19.199 1.00 24.03 O ATOM 0 H SER A 22 14.006 4.936 -20.720 1.00 62.35 H new ATOM 0 HA SER A 22 11.734 6.736 -21.123 1.00 11.35 H new ATOM 0 HB2 SER A 22 12.750 4.967 -19.021 1.00 51.04 H new ATOM 0 HB3 SER A 22 12.425 6.568 -18.388 1.00 51.04 H new ATOM 0 HG SER A 22 10.547 5.206 -18.338 1.00 24.03 H new ATOM 341 N ALA A 23 14.670 7.646 -19.931 1.00 62.24 N ATOM 342 CA ALA A 23 15.522 8.798 -19.664 1.00 51.00 C ATOM 343 C ALA A 23 16.070 9.388 -20.959 1.00 70.10 C ATOM 344 O ALA A 23 16.287 10.596 -21.060 1.00 23.13 O ATOM 345 CB ALA A 23 16.662 8.407 -18.736 1.00 3.34 C ATOM 0 H ALA A 23 15.134 6.744 -19.823 1.00 62.24 H new ATOM 0 HA ALA A 23 14.916 9.561 -19.176 1.00 51.00 H new ATOM 0 HB1 ALA A 23 17.290 9.277 -18.545 1.00 3.34 H new ATOM 0 HB2 ALA A 23 16.255 8.040 -17.794 1.00 3.34 H new ATOM 0 HB3 ALA A 23 17.259 7.624 -19.203 1.00 3.34 H new ATOM 351 N HIS A 24 16.292 8.528 -21.948 1.00 44.01 N ATOM 352 CA HIS A 24 16.816 8.965 -23.237 1.00 65.33 C ATOM 353 C HIS A 24 15.794 9.823 -23.977 1.00 24.22 C ATOM 354 O HIS A 24 16.152 10.790 -24.649 1.00 1.31 O ATOM 355 CB HIS A 24 17.199 7.756 -24.092 1.00 73.01 C ATOM 356 CG HIS A 24 16.806 7.892 -25.531 1.00 34.50 C ATOM 357 ND1 HIS A 24 17.634 8.435 -26.490 1.00 5.25 N ATOM 358 CD2 HIS A 24 15.664 7.549 -26.173 1.00 64.31 C ATOM 359 CE1 HIS A 24 17.020 8.423 -27.659 1.00 35.53 C ATOM 360 NE2 HIS A 24 15.822 7.889 -27.494 1.00 45.10 N ATOM 0 H HIS A 24 16.117 7.525 -21.881 1.00 44.01 H new ATOM 0 HA HIS A 24 17.705 9.568 -23.054 1.00 65.33 H new ATOM 0 HB2 HIS A 24 18.277 7.605 -24.031 1.00 73.01 H new ATOM 0 HB3 HIS A 24 16.728 6.864 -23.678 1.00 73.01 H new ATOM 0 HD2 HIS A 24 14.792 7.093 -25.729 1.00 64.31 H new ATOM 0 HE1 HIS A 24 17.427 8.787 -28.591 1.00 35.53 H new ATOM 0 HE2 HIS A 24 15.128 7.752 -28.229 1.00 45.10 H new ATOM 368 N ARG A 25 14.522 9.461 -23.849 1.00 11.35 N ATOM 369 CA ARG A 25 13.449 10.197 -24.506 1.00 73.24 C ATOM 370 C ARG A 25 13.181 11.520 -23.795 1.00 72.10 C ATOM 371 O ARG A 25 12.945 12.545 -24.436 1.00 34.01 O ATOM 372 CB ARG A 25 12.171 9.356 -24.540 1.00 23.30 C ATOM 373 CG ARG A 25 11.665 8.961 -23.162 1.00 43.41 C ATOM 374 CD ARG A 25 10.429 8.081 -23.254 1.00 13.14 C ATOM 375 NE ARG A 25 9.198 8.867 -23.280 1.00 41.15 N ATOM 376 CZ ARG A 25 7.983 8.333 -23.219 1.00 25.11 C ATOM 377 NH1 ARG A 25 7.838 7.018 -23.127 1.00 54.30 N1+ ATOM 378 NH2 ARG A 25 6.911 9.114 -23.249 1.00 4.32 N ATOM 0 H ARG A 25 14.209 8.663 -23.296 1.00 11.35 H new ATOM 0 HA ARG A 25 13.763 10.411 -25.528 1.00 73.24 H new ATOM 0 HB2 ARG A 25 11.392 9.916 -25.057 1.00 23.30 H new ATOM 0 HB3 ARG A 25 12.355 8.453 -25.123 1.00 23.30 H new ATOM 0 HG2 ARG A 25 12.451 8.432 -22.623 1.00 43.41 H new ATOM 0 HG3 ARG A 25 11.433 9.858 -22.588 1.00 43.41 H new ATOM 0 HD2 ARG A 25 10.487 7.468 -24.153 1.00 13.14 H new ATOM 0 HD3 ARG A 25 10.406 7.399 -22.404 1.00 13.14 H new ATOM 0 HE ARG A 25 9.276 9.882 -23.349 1.00 41.15 H new ATOM 0 HH11 ARG A 25 8.660 6.415 -23.103 1.00 54.30 H new ATOM 0 HH12 ARG A 25 6.904 6.610 -23.080 1.00 54.30 H new ATOM 0 HH21 ARG A 25 7.019 10.126 -23.319 1.00 4.32 H new ATOM 0 HH22 ARG A 25 5.979 8.703 -23.202 1.00 4.32 H new ATOM 392 N LEU A 26 13.218 11.490 -22.468 1.00 25.15 N ATOM 393 CA LEU A 26 12.980 12.687 -21.668 1.00 64.22 C ATOM 394 C LEU A 26 14.190 13.616 -21.705 1.00 74.22 C ATOM 395 O LEU A 26 14.073 14.813 -21.447 1.00 12.40 O ATOM 396 CB LEU A 26 12.662 12.303 -20.222 1.00 53.21 C ATOM 397 CG LEU A 26 11.360 12.865 -19.650 1.00 33.11 C ATOM 398 CD1 LEU A 26 11.104 12.308 -18.258 1.00 70.32 C ATOM 399 CD2 LEU A 26 11.404 14.386 -19.618 1.00 33.32 C ATOM 0 H LEU A 26 13.411 10.650 -21.922 1.00 25.15 H new ATOM 0 HA LEU A 26 12.126 13.215 -22.093 1.00 64.22 H new ATOM 0 HB2 LEU A 26 12.625 11.216 -20.155 1.00 53.21 H new ATOM 0 HB3 LEU A 26 13.486 12.634 -19.590 1.00 53.21 H new ATOM 0 HG LEU A 26 10.539 12.559 -20.298 1.00 33.11 H new ATOM 0 HD11 LEU A 26 10.173 12.719 -17.867 1.00 70.32 H new ATOM 0 HD12 LEU A 26 11.028 11.222 -18.309 1.00 70.32 H new ATOM 0 HD13 LEU A 26 11.927 12.583 -17.599 1.00 70.32 H new ATOM 0 HD21 LEU A 26 10.469 14.768 -19.208 1.00 33.32 H new ATOM 0 HD22 LEU A 26 12.235 14.713 -18.993 1.00 33.32 H new ATOM 0 HD23 LEU A 26 11.539 14.767 -20.630 1.00 33.32 H new ATOM 411 N ALA A 27 15.350 13.055 -22.030 1.00 0.50 N ATOM 412 CA ALA A 27 16.580 13.834 -22.105 1.00 11.21 C ATOM 413 C ALA A 27 16.811 14.361 -23.517 1.00 61.33 C ATOM 414 O ALA A 27 17.079 15.546 -23.713 1.00 10.34 O ATOM 415 CB ALA A 27 17.765 12.994 -21.652 1.00 51.22 C ATOM 0 H ALA A 27 15.464 12.065 -22.245 1.00 0.50 H new ATOM 0 HA ALA A 27 16.480 14.690 -21.438 1.00 11.21 H new ATOM 0 HB1 ALA A 27 18.677 13.588 -21.713 1.00 51.22 H new ATOM 0 HB2 ALA A 27 17.610 12.672 -20.622 1.00 51.22 H new ATOM 0 HB3 ALA A 27 17.858 12.119 -22.296 1.00 51.22 H new ATOM 421 N VAL A 28 16.707 13.472 -24.500 1.00 34.41 N ATOM 422 CA VAL A 28 16.906 13.847 -25.895 1.00 33.33 C ATOM 423 C VAL A 28 16.074 15.072 -26.258 1.00 65.13 C ATOM 424 O VAL A 28 16.455 15.858 -27.126 1.00 61.53 O ATOM 425 CB VAL A 28 16.539 12.691 -26.844 1.00 61.15 C ATOM 426 CG1 VAL A 28 15.041 12.430 -26.815 1.00 31.34 C ATOM 427 CG2 VAL A 28 17.007 12.996 -28.259 1.00 64.34 C ATOM 0 H VAL A 28 16.486 12.487 -24.356 1.00 34.41 H new ATOM 0 HA VAL A 28 17.964 14.082 -26.013 1.00 33.33 H new ATOM 0 HB VAL A 28 17.047 11.789 -26.503 1.00 61.15 H new ATOM 0 HG11 VAL A 28 14.801 11.610 -27.492 1.00 31.34 H new ATOM 0 HG12 VAL A 28 14.737 12.165 -25.802 1.00 31.34 H new ATOM 0 HG13 VAL A 28 14.509 13.328 -27.130 1.00 31.34 H new ATOM 0 HG21 VAL A 28 16.740 12.169 -28.917 1.00 64.34 H new ATOM 0 HG22 VAL A 28 16.528 13.909 -28.612 1.00 64.34 H new ATOM 0 HG23 VAL A 28 18.089 13.128 -28.264 1.00 64.34 H new ATOM 437 N ARG A 29 14.938 15.229 -25.588 1.00 75.22 N ATOM 438 CA ARG A 29 14.051 16.358 -25.842 1.00 73.21 C ATOM 439 C ARG A 29 14.611 17.638 -25.229 1.00 61.12 C ATOM 440 O ARG A 29 14.573 18.703 -25.846 1.00 62.55 O ATOM 441 CB ARG A 29 12.657 16.076 -25.277 1.00 4.53 C ATOM 442 CG ARG A 29 12.656 15.759 -23.790 1.00 51.42 C ATOM 443 CD ARG A 29 11.265 15.388 -23.301 1.00 72.22 C ATOM 444 NE ARG A 29 10.350 16.526 -23.336 1.00 23.12 N ATOM 445 CZ ARG A 29 9.197 16.562 -22.677 1.00 42.43 C ATOM 446 NH1 ARG A 29 8.820 15.529 -21.937 1.00 10.43 N1+ ATOM 447 NH2 ARG A 29 8.419 17.634 -22.759 1.00 0.14 N ATOM 0 H ARG A 29 14.610 14.589 -24.865 1.00 75.22 H new ATOM 0 HA ARG A 29 13.977 16.495 -26.921 1.00 73.21 H new ATOM 0 HB2 ARG A 29 12.020 16.942 -25.456 1.00 4.53 H new ATOM 0 HB3 ARG A 29 12.217 15.239 -25.819 1.00 4.53 H new ATOM 0 HG2 ARG A 29 13.344 14.937 -23.592 1.00 51.42 H new ATOM 0 HG3 ARG A 29 13.021 16.622 -23.233 1.00 51.42 H new ATOM 0 HD2 ARG A 29 10.866 14.583 -23.919 1.00 72.22 H new ATOM 0 HD3 ARG A 29 11.329 15.006 -22.282 1.00 72.22 H new ATOM 0 HE ARG A 29 10.610 17.337 -23.897 1.00 23.12 H new ATOM 0 HH11 ARG A 29 9.416 14.704 -21.872 1.00 10.43 H new ATOM 0 HH12 ARG A 29 7.934 15.560 -21.432 1.00 10.43 H new ATOM 0 HH21 ARG A 29 8.706 18.430 -23.328 1.00 0.14 H new ATOM 0 HH22 ARG A 29 7.534 17.662 -22.253 1.00 0.14 H new ATOM 461 N PHE A 30 15.130 17.527 -24.011 1.00 64.51 N ATOM 462 CA PHE A 30 15.698 18.675 -23.314 1.00 33.21 C ATOM 463 C PHE A 30 17.077 19.020 -23.868 1.00 11.42 C ATOM 464 O PHE A 30 17.605 20.105 -23.620 1.00 0.01 O ATOM 465 CB PHE A 30 15.795 18.390 -21.814 1.00 11.44 C ATOM 466 CG PHE A 30 14.467 18.110 -21.169 1.00 64.35 C ATOM 467 CD1 PHE A 30 13.305 18.670 -21.674 1.00 41.03 C ATOM 468 CD2 PHE A 30 14.382 17.286 -20.059 1.00 31.32 C ATOM 469 CE1 PHE A 30 12.082 18.413 -21.084 1.00 52.42 C ATOM 470 CE2 PHE A 30 13.161 17.025 -19.465 1.00 5.12 C ATOM 471 CZ PHE A 30 12.010 17.591 -19.977 1.00 62.43 C ATOM 0 H PHE A 30 15.169 16.653 -23.486 1.00 64.51 H new ATOM 0 HA PHE A 30 15.039 19.528 -23.473 1.00 33.21 H new ATOM 0 HB2 PHE A 30 16.454 17.536 -21.657 1.00 11.44 H new ATOM 0 HB3 PHE A 30 16.257 19.244 -21.319 1.00 11.44 H new ATOM 0 HD1 PHE A 30 13.355 19.315 -22.539 1.00 41.03 H new ATOM 0 HD2 PHE A 30 15.279 16.843 -19.653 1.00 31.32 H new ATOM 0 HE1 PHE A 30 11.183 18.855 -21.488 1.00 52.42 H new ATOM 0 HE2 PHE A 30 13.107 16.379 -18.601 1.00 5.12 H new ATOM 0 HZ PHE A 30 11.056 17.391 -19.513 1.00 62.43 H new