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 132:sc= 0.0329 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) 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= -0.408 F(o=-4!,f=-0.41) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.0971 X(o=-0.097,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.254 -0.841 -1.555 1.00 70.45 N ATOM 2 CA GLY A 1 0.739 -0.655 -2.597 1.00 54.45 C ATOM 3 C GLY A 1 1.713 -1.813 -2.684 1.00 51.44 C ATOM 4 O GLY A 1 2.546 -1.999 -1.798 1.00 21.55 O ATOM 0 H1 GLY A 1 -0.895 -0.023 -1.537 1.00 70.45 H new ATOM 0 H2 GLY A 1 -0.800 -1.705 -1.746 1.00 70.45 H new ATOM 0 H3 GLY A 1 0.221 -0.929 -0.634 1.00 70.45 H new ATOM 0 HA2 GLY A 1 0.236 -0.535 -3.556 1.00 54.45 H new ATOM 0 HA3 GLY A 1 1.291 0.266 -2.409 1.00 54.45 H new ATOM 10 N ASP A 2 1.608 -2.593 -3.754 1.00 51.13 N ATOM 11 CA ASP A 2 2.487 -3.739 -3.954 1.00 61.10 C ATOM 12 C ASP A 2 2.911 -3.851 -5.415 1.00 41.42 C ATOM 13 O ASP A 2 4.070 -3.615 -5.754 1.00 63.31 O ATOM 14 CB ASP A 2 1.790 -5.027 -3.513 1.00 12.23 C ATOM 15 CG ASP A 2 1.643 -5.119 -2.007 1.00 4.15 C ATOM 16 OD1 ASP A 2 0.649 -5.716 -1.542 1.00 45.10 O ATOM 17 OD2 ASP A 2 2.523 -4.595 -1.292 1.00 42.22 O1- ATOM 0 H ASP A 2 0.923 -2.453 -4.496 1.00 51.13 H new ATOM 0 HA ASP A 2 3.379 -3.591 -3.346 1.00 61.10 H new ATOM 0 HB2 ASP A 2 0.804 -5.080 -3.975 1.00 12.23 H new ATOM 0 HB3 ASP A 2 2.357 -5.885 -3.873 1.00 12.23 H new ATOM 22 N GLU A 3 1.964 -4.212 -6.275 1.00 71.11 N ATOM 23 CA GLU A 3 2.241 -4.357 -7.699 1.00 40.13 C ATOM 24 C GLU A 3 2.344 -2.993 -8.375 1.00 54.42 C ATOM 25 O GLU A 3 2.963 -2.856 -9.430 1.00 53.24 O ATOM 26 CB GLU A 3 1.148 -5.191 -8.372 1.00 4.40 C ATOM 27 CG GLU A 3 1.037 -6.604 -7.825 1.00 2.35 C ATOM 28 CD GLU A 3 0.055 -7.456 -8.604 1.00 52.23 C ATOM 29 OE1 GLU A 3 0.106 -7.427 -9.852 1.00 32.41 O ATOM 30 OE2 GLU A 3 -0.765 -8.150 -7.968 1.00 23.33 O1- ATOM 0 H GLU A 3 0.999 -4.409 -6.011 1.00 71.11 H new ATOM 0 HA GLU A 3 3.197 -4.870 -7.806 1.00 40.13 H new ATOM 0 HB2 GLU A 3 0.190 -4.686 -8.248 1.00 4.40 H new ATOM 0 HB3 GLU A 3 1.347 -5.239 -9.443 1.00 4.40 H new ATOM 0 HG2 GLU A 3 2.019 -7.076 -7.847 1.00 2.35 H new ATOM 0 HG3 GLU A 3 0.727 -6.562 -6.781 1.00 2.35 H new ATOM 37 N ARG A 4 1.732 -1.986 -7.759 1.00 75.44 N ATOM 38 CA ARG A 4 1.753 -0.633 -8.301 1.00 0.11 C ATOM 39 C ARG A 4 2.725 0.249 -7.522 1.00 71.22 C ATOM 40 O ARG A 4 2.857 1.441 -7.800 1.00 65.23 O ATOM 41 CB ARG A 4 0.351 -0.023 -8.262 1.00 13.22 C ATOM 42 CG ARG A 4 -0.736 -0.961 -8.761 1.00 21.24 C ATOM 43 CD ARG A 4 -0.483 -1.393 -10.196 1.00 62.44 C ATOM 44 NE ARG A 4 -0.212 -0.255 -11.071 1.00 31.51 N ATOM 45 CZ ARG A 4 -1.162 0.517 -11.587 1.00 4.12 C ATOM 46 NH1 ARG A 4 -2.437 0.275 -11.317 1.00 0.41 N1+ ATOM 47 NH2 ARG A 4 -0.836 1.534 -12.374 1.00 40.32 N ATOM 0 H ARG A 4 1.216 -2.082 -6.885 1.00 75.44 H new ATOM 0 HA ARG A 4 2.089 -0.688 -9.337 1.00 0.11 H new ATOM 0 HB2 ARG A 4 0.121 0.273 -7.239 1.00 13.22 H new ATOM 0 HB3 ARG A 4 0.342 0.884 -8.866 1.00 13.22 H new ATOM 0 HG2 ARG A 4 -0.783 -1.840 -8.118 1.00 21.24 H new ATOM 0 HG3 ARG A 4 -1.705 -0.465 -8.694 1.00 21.24 H new ATOM 0 HD2 ARG A 4 0.362 -2.081 -10.224 1.00 62.44 H new ATOM 0 HD3 ARG A 4 -1.350 -1.938 -10.569 1.00 62.44 H new ATOM 0 HE ARG A 4 0.759 -0.042 -11.298 1.00 31.51 H new ATOM 0 HH11 ARG A 4 -2.691 -0.506 -10.712 1.00 0.41 H new ATOM 0 HH12 ARG A 4 -3.164 0.869 -11.715 1.00 0.41 H new ATOM 0 HH21 ARG A 4 0.144 1.723 -12.583 1.00 40.32 H new ATOM 0 HH22 ARG A 4 -1.566 2.127 -12.770 1.00 40.32 H new ATOM 61 N PHE A 5 3.402 -0.345 -6.545 1.00 61.43 N ATOM 62 CA PHE A 5 4.361 0.386 -5.726 1.00 23.35 C ATOM 63 C PHE A 5 5.755 -0.225 -5.844 1.00 34.04 C ATOM 64 O PHE A 5 6.762 0.461 -5.669 1.00 11.11 O ATOM 65 CB PHE A 5 3.916 0.388 -4.262 1.00 14.53 C ATOM 66 CG PHE A 5 2.987 1.518 -3.920 1.00 1.41 C ATOM 67 CD1 PHE A 5 1.817 1.712 -4.636 1.00 33.41 C ATOM 68 CD2 PHE A 5 3.285 2.388 -2.883 1.00 31.21 C ATOM 69 CE1 PHE A 5 0.960 2.750 -4.324 1.00 13.33 C ATOM 70 CE2 PHE A 5 2.432 3.428 -2.566 1.00 33.21 C ATOM 71 CZ PHE A 5 1.268 3.610 -3.288 1.00 4.11 C ATOM 0 H PHE A 5 3.304 -1.331 -6.301 1.00 61.43 H new ATOM 0 HA PHE A 5 4.402 1.413 -6.088 1.00 23.35 H new ATOM 0 HB2 PHE A 5 3.422 -0.558 -4.039 1.00 14.53 H new ATOM 0 HB3 PHE A 5 4.797 0.446 -3.623 1.00 14.53 H new ATOM 0 HD1 PHE A 5 1.572 1.044 -5.448 1.00 33.41 H new ATOM 0 HD2 PHE A 5 4.194 2.252 -2.316 1.00 31.21 H new ATOM 0 HE1 PHE A 5 0.050 2.889 -4.890 1.00 13.33 H new ATOM 0 HE2 PHE A 5 2.675 4.098 -1.755 1.00 33.21 H new ATOM 0 HZ PHE A 5 0.601 4.423 -3.043 1.00 4.11 H new ATOM 81 N TYR A 6 5.803 -1.519 -6.140 1.00 44.24 N ATOM 82 CA TYR A 6 7.072 -2.224 -6.278 1.00 61.01 C ATOM 83 C TYR A 6 7.496 -2.303 -7.742 1.00 15.13 C ATOM 84 O TYR A 6 8.666 -2.525 -8.050 1.00 1.23 O ATOM 85 CB TYR A 6 6.963 -3.632 -5.690 1.00 64.15 C ATOM 86 CG TYR A 6 6.541 -3.651 -4.239 1.00 32.41 C ATOM 87 CD1 TYR A 6 6.829 -2.584 -3.397 1.00 24.41 C ATOM 88 CD2 TYR A 6 5.854 -4.737 -3.709 1.00 1.30 C ATOM 89 CE1 TYR A 6 6.446 -2.598 -2.070 1.00 10.23 C ATOM 90 CE2 TYR A 6 5.466 -4.758 -2.384 1.00 35.14 C ATOM 91 CZ TYR A 6 5.764 -3.687 -1.568 1.00 11.41 C ATOM 92 OH TYR A 6 5.380 -3.705 -0.247 1.00 12.33 O ATOM 0 H TYR A 6 4.979 -2.101 -6.289 1.00 44.24 H new ATOM 0 HA TYR A 6 7.830 -1.666 -5.729 1.00 61.01 H new ATOM 0 HB2 TYR A 6 6.246 -4.207 -6.276 1.00 64.15 H new ATOM 0 HB3 TYR A 6 7.927 -4.132 -5.786 1.00 64.15 H new ATOM 0 HD1 TYR A 6 7.361 -1.729 -3.787 1.00 24.41 H new ATOM 0 HD2 TYR A 6 5.620 -5.578 -4.344 1.00 1.30 H new ATOM 0 HE1 TYR A 6 6.679 -1.761 -1.429 1.00 10.23 H new ATOM 0 HE2 TYR A 6 4.932 -5.609 -1.989 1.00 35.14 H new ATOM 0 HH TYR A 6 4.438 -3.969 -0.184 1.00 12.33 H new ATOM 102 N ALA A 7 6.533 -2.119 -8.640 1.00 5.31 N ATOM 103 CA ALA A 7 6.805 -2.166 -10.071 1.00 62.41 C ATOM 104 C ALA A 7 6.518 -0.821 -10.730 1.00 32.44 C ATOM 105 O ALA A 7 7.063 -0.509 -11.788 1.00 22.55 O ATOM 106 CB ALA A 7 5.982 -3.265 -10.728 1.00 43.42 C ATOM 0 H ALA A 7 5.558 -1.936 -8.401 1.00 5.31 H new ATOM 0 HA ALA A 7 7.863 -2.388 -10.208 1.00 62.41 H new ATOM 0 HB1 ALA A 7 6.195 -3.289 -11.797 1.00 43.42 H new ATOM 0 HB2 ALA A 7 6.240 -4.227 -10.285 1.00 43.42 H new ATOM 0 HB3 ALA A 7 4.921 -3.067 -10.574 1.00 43.42 H new ATOM 112 N GLU A 8 5.657 -0.030 -10.097 1.00 5.31 N ATOM 113 CA GLU A 8 5.296 1.281 -10.624 1.00 64.14 C ATOM 114 C GLU A 8 6.017 2.391 -9.864 1.00 70.33 C ATOM 115 O GLU A 8 5.981 3.556 -10.262 1.00 63.43 O ATOM 116 CB GLU A 8 3.783 1.490 -10.540 1.00 71.23 C ATOM 117 CG GLU A 8 3.088 1.457 -11.891 1.00 40.21 C ATOM 118 CD GLU A 8 3.177 0.099 -12.560 1.00 51.43 C ATOM 119 OE1 GLU A 8 2.730 -0.893 -11.948 1.00 74.33 O ATOM 120 OE2 GLU A 8 3.693 0.029 -13.695 1.00 5.02 O1- ATOM 0 H GLU A 8 5.197 -0.274 -9.220 1.00 5.31 H new ATOM 0 HA GLU A 8 5.604 1.321 -11.669 1.00 64.14 H new ATOM 0 HB2 GLU A 8 3.353 0.719 -9.901 1.00 71.23 H new ATOM 0 HB3 GLU A 8 3.583 2.449 -10.061 1.00 71.23 H new ATOM 0 HG2 GLU A 8 2.040 1.727 -11.763 1.00 40.21 H new ATOM 0 HG3 GLU A 8 3.533 2.209 -12.543 1.00 40.21 H new ATOM 127 N HIS A 9 6.670 2.021 -8.767 1.00 64.23 N ATOM 128 CA HIS A 9 7.399 2.984 -7.950 1.00 44.43 C ATOM 129 C HIS A 9 8.822 2.503 -7.682 1.00 61.11 C ATOM 130 O HIS A 9 9.494 2.993 -6.773 1.00 52.24 O ATOM 131 CB HIS A 9 6.670 3.218 -6.627 1.00 52.31 C ATOM 132 CG HIS A 9 6.555 4.664 -6.254 1.00 53.20 C ATOM 133 ND1 HIS A 9 5.445 5.430 -6.542 1.00 74.32 N ATOM 134 CD2 HIS A 9 7.418 5.484 -5.610 1.00 64.15 C ATOM 135 CE1 HIS A 9 5.631 6.658 -6.094 1.00 2.23 C ATOM 136 NE2 HIS A 9 6.821 6.717 -5.524 1.00 2.45 N ATOM 0 H HIS A 9 6.709 1.061 -8.424 1.00 64.23 H new ATOM 0 HA HIS A 9 7.450 3.924 -8.500 1.00 44.43 H new ATOM 0 HB2 HIS A 9 5.671 2.787 -6.691 1.00 52.31 H new ATOM 0 HB3 HIS A 9 7.196 2.687 -5.833 1.00 52.31 H new ATOM 0 HD2 HIS A 9 8.395 5.218 -5.234 1.00 64.15 H new ATOM 0 HE1 HIS A 9 4.930 7.475 -6.179 1.00 2.23 H new ATOM 0 HE2 HIS A 9 7.230 7.545 -5.090 1.00 2.45 H new ATOM 144 N LEU A 10 9.275 1.540 -8.477 1.00 44.45 N ATOM 145 CA LEU A 10 10.618 0.991 -8.325 1.00 44.23 C ATOM 146 C LEU A 10 11.309 0.860 -9.679 1.00 24.32 C ATOM 147 O LEU A 10 12.481 1.208 -9.825 1.00 33.11 O ATOM 148 CB LEU A 10 10.558 -0.373 -7.636 1.00 73.11 C ATOM 149 CG LEU A 10 11.766 -0.745 -6.776 1.00 63.04 C ATOM 150 CD1 LEU A 10 13.019 -0.847 -7.632 1.00 42.03 C ATOM 151 CD2 LEU A 10 11.961 0.272 -5.662 1.00 0.35 C ATOM 0 H LEU A 10 8.732 1.123 -9.233 1.00 44.45 H new ATOM 0 HA LEU A 10 11.197 1.678 -7.707 1.00 44.23 H new ATOM 0 HB2 LEU A 10 9.668 -0.401 -7.008 1.00 73.11 H new ATOM 0 HB3 LEU A 10 10.433 -1.139 -8.401 1.00 73.11 H new ATOM 0 HG LEU A 10 11.579 -1.719 -6.323 1.00 63.04 H new ATOM 0 HD11 LEU A 10 13.869 -1.113 -7.003 1.00 42.03 H new ATOM 0 HD12 LEU A 10 12.878 -1.614 -8.394 1.00 42.03 H new ATOM 0 HD13 LEU A 10 13.210 0.112 -8.114 1.00 42.03 H new ATOM 0 HD21 LEU A 10 12.825 -0.009 -5.060 1.00 0.35 H new ATOM 0 HD22 LEU A 10 12.126 1.259 -6.095 1.00 0.35 H new ATOM 0 HD23 LEU A 10 11.072 0.296 -5.032 1.00 0.35 H new ATOM 163 N MET A 11 10.575 0.357 -10.666 1.00 23.21 N ATOM 164 CA MET A 11 11.117 0.182 -12.008 1.00 43.24 C ATOM 165 C MET A 11 11.388 1.532 -12.665 1.00 74.04 C ATOM 166 O MET A 11 12.521 1.863 -13.015 1.00 55.24 O ATOM 167 CB MET A 11 10.151 -0.633 -12.870 1.00 33.03 C ATOM 168 CG MET A 11 10.729 -1.955 -13.347 1.00 63.12 C ATOM 169 SD MET A 11 10.796 -3.196 -12.041 1.00 22.21 S ATOM 170 CE MET A 11 11.325 -4.635 -12.967 1.00 41.25 C ATOM 0 H MET A 11 9.604 0.064 -10.562 1.00 23.21 H new ATOM 0 HA MET A 11 12.060 -0.358 -11.924 1.00 43.24 H new ATOM 0 HB2 MET A 11 9.243 -0.828 -12.299 1.00 33.03 H new ATOM 0 HB3 MET A 11 9.861 -0.039 -13.737 1.00 33.03 H new ATOM 0 HG2 MET A 11 10.126 -2.334 -14.172 1.00 63.12 H new ATOM 0 HG3 MET A 11 11.733 -1.788 -13.736 1.00 63.12 H new ATOM 0 HE1 MET A 11 11.413 -5.488 -12.295 1.00 41.25 H new ATOM 0 HE2 MET A 11 10.592 -4.858 -13.743 1.00 41.25 H new ATOM 0 HE3 MET A 11 12.292 -4.436 -13.428 1.00 41.25 H new ATOM 180 N PRO A 12 10.324 2.331 -12.838 1.00 70.21 N ATOM 181 CA PRO A 12 10.422 3.657 -13.454 1.00 11.41 C ATOM 182 C PRO A 12 11.151 4.657 -12.564 1.00 5.45 C ATOM 183 O PRO A 12 11.342 5.815 -12.938 1.00 43.00 O ATOM 184 CB PRO A 12 8.960 4.072 -13.638 1.00 10.14 C ATOM 185 CG PRO A 12 8.216 3.307 -12.598 1.00 12.30 C ATOM 186 CD PRO A 12 8.944 2.001 -12.445 1.00 32.52 C ATOM 0 HA PRO A 12 10.993 3.634 -14.382 1.00 11.41 H new ATOM 0 HB2 PRO A 12 8.834 5.147 -13.505 1.00 10.14 H new ATOM 0 HB3 PRO A 12 8.603 3.830 -14.639 1.00 10.14 H new ATOM 0 HG2 PRO A 12 8.191 3.853 -11.655 1.00 12.30 H new ATOM 0 HG3 PRO A 12 7.181 3.144 -12.899 1.00 12.30 H new ATOM 0 HD2 PRO A 12 8.895 1.632 -11.421 1.00 32.52 H new ATOM 0 HD3 PRO A 12 8.519 1.227 -13.084 1.00 32.52 H new ATOM 194 N THR A 13 11.559 4.204 -11.382 1.00 33.11 N ATOM 195 CA THR A 13 12.267 5.059 -10.438 1.00 22.20 C ATOM 196 C THR A 13 13.746 4.695 -10.370 1.00 41.40 C ATOM 197 O THR A 13 14.610 5.572 -10.317 1.00 13.13 O ATOM 198 CB THR A 13 11.661 4.960 -9.026 1.00 35.14 C ATOM 199 OG1 THR A 13 10.334 5.500 -9.023 1.00 62.33 O ATOM 200 CG2 THR A 13 12.519 5.705 -8.015 1.00 14.44 C ATOM 0 H THR A 13 11.411 3.249 -11.056 1.00 33.11 H new ATOM 0 HA THR A 13 12.163 6.082 -10.799 1.00 22.20 H new ATOM 0 HB THR A 13 11.625 3.908 -8.743 1.00 35.14 H new ATOM 0 HG1 THR A 13 9.955 5.432 -8.122 1.00 62.33 H new ATOM 0 HG21 THR A 13 12.071 5.621 -7.025 1.00 14.44 H new ATOM 0 HG22 THR A 13 13.519 5.273 -7.998 1.00 14.44 H new ATOM 0 HG23 THR A 13 12.583 6.756 -8.296 1.00 14.44 H new ATOM 208 N LEU A 14 14.032 3.398 -10.373 1.00 3.20 N ATOM 209 CA LEU A 14 15.409 2.918 -10.314 1.00 13.23 C ATOM 210 C LEU A 14 15.966 2.688 -11.715 1.00 11.02 C ATOM 211 O LEU A 14 17.168 2.819 -11.944 1.00 11.14 O ATOM 212 CB LEU A 14 15.483 1.623 -9.504 1.00 24.25 C ATOM 213 CG LEU A 14 16.657 1.507 -8.530 1.00 33.12 C ATOM 214 CD1 LEU A 14 17.979 1.621 -9.272 1.00 3.13 C ATOM 215 CD2 LEU A 14 16.557 2.571 -7.446 1.00 64.51 C ATOM 0 H LEU A 14 13.330 2.660 -10.416 1.00 3.20 H new ATOM 0 HA LEU A 14 16.014 3.681 -9.824 1.00 13.23 H new ATOM 0 HB2 LEU A 14 14.557 1.518 -8.939 1.00 24.25 H new ATOM 0 HB3 LEU A 14 15.530 0.785 -10.199 1.00 24.25 H new ATOM 0 HG LEU A 14 16.615 0.527 -8.054 1.00 33.12 H new ATOM 0 HD11 LEU A 14 18.803 1.536 -8.563 1.00 3.13 H new ATOM 0 HD12 LEU A 14 18.052 0.822 -10.010 1.00 3.13 H new ATOM 0 HD13 LEU A 14 18.032 2.586 -9.775 1.00 3.13 H new ATOM 0 HD21 LEU A 14 17.400 2.474 -6.762 1.00 64.51 H new ATOM 0 HD22 LEU A 14 16.574 3.560 -7.904 1.00 64.51 H new ATOM 0 HD23 LEU A 14 15.626 2.442 -6.895 1.00 64.51 H new ATOM 227 N GLN A 15 15.084 2.346 -12.648 1.00 55.42 N ATOM 228 CA GLN A 15 15.488 2.100 -14.027 1.00 51.13 C ATOM 229 C GLN A 15 14.940 3.178 -14.956 1.00 51.52 C ATOM 230 O GLN A 15 15.369 3.301 -16.102 1.00 43.44 O ATOM 231 CB GLN A 15 15.004 0.723 -14.484 1.00 65.35 C ATOM 232 CG GLN A 15 15.839 -0.426 -13.941 1.00 71.13 C ATOM 233 CD GLN A 15 15.113 -1.221 -12.874 1.00 72.21 C ATOM 234 OE1 GLN A 15 14.466 -0.520 -11.951 1.00 63.32 O flip ATOM 235 NE2 GLN A 15 15.133 -2.452 -12.879 1.00 14.03 N flip ATOM 0 H GLN A 15 14.085 2.233 -12.474 1.00 55.42 H new ATOM 0 HA GLN A 15 16.577 2.128 -14.070 1.00 51.13 H new ATOM 0 HB2 GLN A 15 13.969 0.589 -14.171 1.00 65.35 H new ATOM 0 HB3 GLN A 15 15.015 0.686 -15.573 1.00 65.35 H new ATOM 0 HG2 GLN A 15 16.113 -1.090 -14.761 1.00 71.13 H new ATOM 0 HG3 GLN A 15 16.767 -0.032 -13.527 1.00 71.13 H new ATOM 0 HE21 GLN A 15 15.643 -2.951 -13.608 1.00 14.03 H new ATOM 0 HE22 GLN A 15 14.639 -2.973 -12.154 1.00 14.03 H new ATOM 244 N GLY A 16 13.988 3.958 -14.453 1.00 55.20 N ATOM 245 CA GLY A 16 13.395 5.015 -15.252 1.00 72.20 C ATOM 246 C GLY A 16 14.292 6.232 -15.361 1.00 71.35 C ATOM 247 O GLY A 16 14.038 7.129 -16.166 1.00 11.31 O ATOM 0 H GLY A 16 13.617 3.877 -13.506 1.00 55.20 H new ATOM 0 HA2 GLY A 16 13.181 4.635 -16.251 1.00 72.20 H new ATOM 0 HA3 GLY A 16 12.442 5.308 -14.812 1.00 72.20 H new ATOM 270 N LEU A 18 17.367 5.993 -16.223 1.00 34.10 N ATOM 271 CA LEU A 18 18.366 5.655 -17.231 1.00 2.45 C ATOM 272 C LEU A 18 17.824 4.619 -18.209 1.00 62.34 C ATOM 273 O LEU A 18 18.588 3.913 -18.867 1.00 64.54 O ATOM 274 CB LEU A 18 19.636 5.126 -16.561 1.00 14.43 C ATOM 275 CG LEU A 18 19.461 4.539 -15.160 1.00 14.53 C ATOM 276 CD1 LEU A 18 18.572 3.306 -15.205 1.00 12.33 C ATOM 277 CD2 LEU A 18 20.813 4.202 -14.550 1.00 4.11 C ATOM 0 HA LEU A 18 18.606 6.561 -17.787 1.00 2.45 H new ATOM 0 HB2 LEU A 18 20.069 4.359 -17.203 1.00 14.43 H new ATOM 0 HB3 LEU A 18 20.359 5.940 -16.505 1.00 14.43 H new ATOM 0 HG LEU A 18 18.978 5.287 -14.531 1.00 14.53 H new ATOM 0 HD11 LEU A 18 18.459 2.902 -14.199 1.00 12.33 H new ATOM 0 HD12 LEU A 18 17.593 3.578 -15.599 1.00 12.33 H new ATOM 0 HD13 LEU A 18 19.026 2.553 -15.849 1.00 12.33 H new ATOM 0 HD21 LEU A 18 20.669 3.785 -13.553 1.00 4.11 H new ATOM 0 HD22 LEU A 18 21.324 3.472 -15.178 1.00 4.11 H new ATOM 0 HD23 LEU A 18 21.417 5.107 -14.481 1.00 4.11 H new ATOM 289 N ASP A 19 16.502 4.535 -18.302 1.00 33.54 N ATOM 290 CA ASP A 19 15.857 3.587 -19.203 1.00 51.03 C ATOM 291 C ASP A 19 15.875 4.104 -20.638 1.00 41.14 C ATOM 292 O ASP A 19 15.829 5.308 -20.891 1.00 0.20 O ATOM 293 CB ASP A 19 14.416 3.328 -18.760 1.00 23.42 C ATOM 294 CG ASP A 19 14.217 1.920 -18.233 1.00 4.24 C ATOM 295 OD1 ASP A 19 13.074 1.421 -18.289 1.00 52.03 O ATOM 296 OD2 ASP A 19 15.205 1.317 -17.764 1.00 44.41 O1- ATOM 0 H ASP A 19 15.855 5.112 -17.764 1.00 33.54 H new ATOM 0 HA ASP A 19 16.414 2.651 -19.165 1.00 51.03 H new ATOM 0 HB2 ASP A 19 14.142 4.045 -17.986 1.00 23.42 H new ATOM 0 HB3 ASP A 19 13.744 3.496 -19.602 1.00 23.42 H new ATOM 301 N PRO A 20 15.945 3.174 -21.602 1.00 60.21 N ATOM 302 CA PRO A 20 15.972 3.512 -23.028 1.00 73.23 C ATOM 303 C PRO A 20 14.636 4.061 -23.519 1.00 64.51 C ATOM 304 O PRO A 20 14.527 4.529 -24.652 1.00 13.15 O ATOM 305 CB PRO A 20 16.281 2.174 -23.704 1.00 71.42 C ATOM 306 CG PRO A 20 15.791 1.143 -22.746 1.00 44.21 C ATOM 307 CD PRO A 20 16.003 1.720 -21.374 1.00 12.23 C ATOM 0 HA PRO A 20 16.699 4.294 -23.248 1.00 73.23 H new ATOM 0 HB2 PRO A 20 15.777 2.091 -24.667 1.00 71.42 H new ATOM 0 HB3 PRO A 20 17.349 2.063 -23.893 1.00 71.42 H new ATOM 0 HG2 PRO A 20 14.738 0.920 -22.917 1.00 44.21 H new ATOM 0 HG3 PRO A 20 16.338 0.208 -22.865 1.00 44.21 H new ATOM 0 HD2 PRO A 20 15.232 1.392 -20.677 1.00 12.23 H new ATOM 0 HD3 PRO A 20 16.962 1.417 -20.955 1.00 12.23 H new ATOM 315 N GLU A 21 13.624 3.999 -22.659 1.00 44.21 N ATOM 316 CA GLU A 21 12.297 4.492 -23.007 1.00 33.24 C ATOM 317 C GLU A 21 11.807 5.508 -21.979 1.00 45.51 C ATOM 318 O GLU A 21 10.847 6.239 -22.222 1.00 2.32 O ATOM 319 CB GLU A 21 11.306 3.330 -23.102 1.00 21.52 C ATOM 320 CG GLU A 21 11.502 2.273 -22.027 1.00 53.32 C ATOM 321 CD GLU A 21 10.540 1.110 -22.171 1.00 32.14 C ATOM 322 OE1 GLU A 21 10.077 0.592 -21.133 1.00 11.35 O ATOM 323 OE2 GLU A 21 10.250 0.717 -23.320 1.00 23.11 O1- ATOM 0 H GLU A 21 13.698 3.613 -21.718 1.00 44.21 H new ATOM 0 HA GLU A 21 12.364 4.985 -23.977 1.00 33.24 H new ATOM 0 HB2 GLU A 21 10.291 3.722 -23.033 1.00 21.52 H new ATOM 0 HB3 GLU A 21 11.401 2.862 -24.082 1.00 21.52 H new ATOM 0 HG2 GLU A 21 12.526 1.901 -22.071 1.00 53.32 H new ATOM 0 HG3 GLU A 21 11.371 2.729 -21.046 1.00 53.32 H new ATOM 330 N SER A 22 12.475 5.548 -20.830 1.00 50.13 N ATOM 331 CA SER A 22 12.106 6.471 -19.763 1.00 41.24 C ATOM 332 C SER A 22 13.111 7.615 -19.663 1.00 72.01 C ATOM 333 O SER A 22 12.733 8.776 -19.509 1.00 32.24 O ATOM 334 CB SER A 22 12.023 5.732 -18.427 1.00 32.33 C ATOM 335 OG SER A 22 10.729 5.847 -17.860 1.00 61.51 O ATOM 0 H SER A 22 13.274 4.952 -20.614 1.00 50.13 H new ATOM 0 HA SER A 22 11.128 6.889 -20.000 1.00 41.24 H new ATOM 0 HB2 SER A 22 12.267 4.680 -18.574 1.00 32.33 H new ATOM 0 HB3 SER A 22 12.763 6.137 -17.737 1.00 32.33 H new ATOM 0 HG SER A 22 10.701 5.365 -17.007 1.00 61.51 H new ATOM 341 N ALA A 23 14.393 7.277 -19.752 1.00 40.32 N ATOM 342 CA ALA A 23 15.453 8.275 -19.673 1.00 30.34 C ATOM 343 C ALA A 23 15.723 8.899 -21.037 1.00 60.15 C ATOM 344 O ALA A 23 16.172 10.042 -21.131 1.00 31.12 O ATOM 345 CB ALA A 23 16.724 7.651 -19.115 1.00 13.14 C ATOM 0 H ALA A 23 14.723 6.320 -19.879 1.00 40.32 H new ATOM 0 HA ALA A 23 15.123 9.067 -19.000 1.00 30.34 H new ATOM 0 HB1 ALA A 23 17.507 8.407 -19.061 1.00 13.14 H new ATOM 0 HB2 ALA A 23 16.529 7.259 -18.117 1.00 13.14 H new ATOM 0 HB3 ALA A 23 17.047 6.839 -19.767 1.00 13.14 H new ATOM 351 N HIS A 24 15.448 8.141 -22.095 1.00 15.55 N ATOM 352 CA HIS A 24 15.662 8.621 -23.455 1.00 71.13 C ATOM 353 C HIS A 24 14.585 9.625 -23.854 1.00 14.25 C ATOM 354 O HIS A 24 14.858 10.596 -24.559 1.00 40.14 O ATOM 355 CB HIS A 24 15.670 7.448 -24.436 1.00 50.24 C ATOM 356 CG HIS A 24 14.936 7.729 -25.711 1.00 73.32 C ATOM 357 ND1 HIS A 24 15.542 8.267 -26.826 1.00 64.14 N ATOM 358 CD2 HIS A 24 13.637 7.541 -26.045 1.00 24.12 C ATOM 359 CE1 HIS A 24 14.649 8.400 -27.790 1.00 73.42 C ATOM 360 NE2 HIS A 24 13.485 7.966 -27.342 1.00 34.23 N ATOM 0 H HIS A 24 15.077 7.193 -22.036 1.00 15.55 H new ATOM 0 HA HIS A 24 16.630 9.121 -23.489 1.00 71.13 H new ATOM 0 HB2 HIS A 24 16.702 7.188 -24.670 1.00 50.24 H new ATOM 0 HB3 HIS A 24 15.224 6.578 -23.954 1.00 50.24 H new ATOM 0 HD2 HIS A 24 12.865 7.133 -25.410 1.00 24.12 H new ATOM 0 HE1 HIS A 24 14.838 8.796 -28.777 1.00 73.42 H new ATOM 0 HE2 HIS A 24 12.614 7.949 -27.873 1.00 34.23 H new ATOM 368 N ARG A 25 13.360 9.384 -23.397 1.00 51.20 N ATOM 369 CA ARG A 25 12.241 10.266 -23.708 1.00 5.33 C ATOM 370 C ARG A 25 12.357 11.581 -22.941 1.00 74.33 C ATOM 371 O ARG A 25 12.040 12.648 -23.468 1.00 11.54 O ATOM 372 CB ARG A 25 10.916 9.582 -23.371 1.00 35.42 C ATOM 373 CG ARG A 25 10.807 9.146 -21.919 1.00 33.03 C ATOM 374 CD ARG A 25 9.411 8.636 -21.593 1.00 45.22 C ATOM 375 NE ARG A 25 8.582 9.667 -20.975 1.00 4.40 N ATOM 376 CZ ARG A 25 7.432 9.415 -20.361 1.00 53.12 C ATOM 377 NH1 ARG A 25 6.976 8.172 -20.284 1.00 4.22 N1+ ATOM 378 NH2 ARG A 25 6.734 10.407 -19.823 1.00 10.11 N ATOM 0 H ARG A 25 13.117 8.586 -22.810 1.00 51.20 H new ATOM 0 HA ARG A 25 12.268 10.484 -24.776 1.00 5.33 H new ATOM 0 HB2 ARG A 25 10.097 10.264 -23.599 1.00 35.42 H new ATOM 0 HB3 ARG A 25 10.793 8.710 -24.013 1.00 35.42 H new ATOM 0 HG2 ARG A 25 11.538 8.363 -21.717 1.00 33.03 H new ATOM 0 HG3 ARG A 25 11.051 9.985 -21.267 1.00 33.03 H new ATOM 0 HD2 ARG A 25 8.931 8.284 -22.506 1.00 45.22 H new ATOM 0 HD3 ARG A 25 9.485 7.780 -20.922 1.00 45.22 H new ATOM 0 HE ARG A 25 8.904 10.634 -21.017 1.00 4.40 H new ATOM 0 HH11 ARG A 25 7.509 7.407 -20.697 1.00 4.22 H new ATOM 0 HH12 ARG A 25 6.092 7.981 -19.812 1.00 4.22 H new ATOM 0 HH21 ARG A 25 7.081 11.365 -19.881 1.00 10.11 H new ATOM 0 HH22 ARG A 25 5.851 10.212 -19.352 1.00 10.11 H new ATOM 392 N LEU A 26 12.811 11.495 -21.696 1.00 12.51 N ATOM 393 CA LEU A 26 12.968 12.678 -20.856 1.00 45.14 C ATOM 394 C LEU A 26 14.244 13.434 -21.214 1.00 64.40 C ATOM 395 O LEU A 26 14.388 14.614 -20.898 1.00 54.30 O ATOM 396 CB LEU A 26 12.995 12.280 -19.380 1.00 20.42 C ATOM 397 CG LEU A 26 12.053 13.055 -18.458 1.00 75.34 C ATOM 398 CD1 LEU A 26 11.983 12.396 -17.089 1.00 43.23 C ATOM 399 CD2 LEU A 26 12.501 14.503 -18.333 1.00 41.52 C ATOM 0 H LEU A 26 13.077 10.619 -21.245 1.00 12.51 H new ATOM 0 HA LEU A 26 12.116 13.335 -21.033 1.00 45.14 H new ATOM 0 HB2 LEU A 26 12.753 11.220 -19.306 1.00 20.42 H new ATOM 0 HB3 LEU A 26 14.013 12.401 -19.010 1.00 20.42 H new ATOM 0 HG LEU A 26 11.055 13.041 -18.896 1.00 75.34 H new ATOM 0 HD11 LEU A 26 11.308 12.962 -16.447 1.00 43.23 H new ATOM 0 HD12 LEU A 26 11.614 11.376 -17.195 1.00 43.23 H new ATOM 0 HD13 LEU A 26 12.977 12.377 -16.643 1.00 43.23 H new ATOM 0 HD21 LEU A 26 11.819 15.039 -17.673 1.00 41.52 H new ATOM 0 HD22 LEU A 26 13.509 14.538 -17.919 1.00 41.52 H new ATOM 0 HD23 LEU A 26 12.497 14.971 -19.317 1.00 41.52 H new ATOM 411 N ALA A 27 15.168 12.745 -21.877 1.00 33.23 N ATOM 412 CA ALA A 27 16.430 13.352 -22.281 1.00 72.30 C ATOM 413 C ALA A 27 16.328 13.950 -23.680 1.00 61.31 C ATOM 414 O ALA A 27 16.704 15.101 -23.903 1.00 74.31 O ATOM 415 CB ALA A 27 17.551 12.325 -22.224 1.00 3.11 C ATOM 0 H ALA A 27 15.066 11.766 -22.145 1.00 33.23 H new ATOM 0 HA ALA A 27 16.656 14.160 -21.585 1.00 72.30 H new ATOM 0 HB1 ALA A 27 18.488 12.792 -22.528 1.00 3.11 H new ATOM 0 HB2 ALA A 27 17.647 11.948 -21.206 1.00 3.11 H new ATOM 0 HB3 ALA A 27 17.322 11.499 -22.897 1.00 3.11 H new ATOM 421 N VAL A 28 15.819 13.160 -24.620 1.00 54.35 N ATOM 422 CA VAL A 28 15.669 13.612 -25.999 1.00 33.52 C ATOM 423 C VAL A 28 14.930 14.944 -26.064 1.00 24.23 C ATOM 424 O VAL A 28 15.217 15.783 -26.918 1.00 31.22 O ATOM 425 CB VAL A 28 14.911 12.575 -26.849 1.00 52.14 C ATOM 426 CG1 VAL A 28 13.487 12.406 -26.342 1.00 21.44 C ATOM 427 CG2 VAL A 28 14.918 12.982 -28.315 1.00 71.23 C ATOM 0 H VAL A 28 15.504 12.205 -24.452 1.00 54.35 H new ATOM 0 HA VAL A 28 16.674 13.738 -26.402 1.00 33.52 H new ATOM 0 HB VAL A 28 15.419 11.615 -26.758 1.00 52.14 H new ATOM 0 HG11 VAL A 28 12.968 11.670 -26.955 1.00 21.44 H new ATOM 0 HG12 VAL A 28 13.507 12.067 -25.306 1.00 21.44 H new ATOM 0 HG13 VAL A 28 12.964 13.361 -26.401 1.00 21.44 H new ATOM 0 HG21 VAL A 28 14.378 12.239 -28.902 1.00 71.23 H new ATOM 0 HG22 VAL A 28 14.434 13.952 -28.425 1.00 71.23 H new ATOM 0 HG23 VAL A 28 15.947 13.047 -28.670 1.00 71.23 H new ATOM 437 N ARG A 29 13.979 15.132 -25.155 1.00 71.41 N ATOM 438 CA ARG A 29 13.197 16.362 -25.110 1.00 65.51 C ATOM 439 C ARG A 29 14.074 17.548 -24.721 1.00 12.52 C ATOM 440 O ARG A 29 13.916 18.650 -25.249 1.00 22.52 O ATOM 441 CB ARG A 29 12.041 16.220 -24.118 1.00 43.44 C ATOM 442 CG ARG A 29 12.478 15.769 -22.734 1.00 51.41 C ATOM 443 CD ARG A 29 11.306 15.729 -21.766 1.00 1.32 C ATOM 444 NE ARG A 29 10.819 17.067 -21.441 1.00 13.13 N ATOM 445 CZ ARG A 29 9.955 17.317 -20.463 1.00 0.11 C ATOM 446 NH1 ARG A 29 9.486 16.325 -19.718 1.00 44.42 N1+ ATOM 447 NH2 ARG A 29 9.559 18.562 -20.228 1.00 72.51 N ATOM 0 H ARG A 29 13.731 14.448 -24.440 1.00 71.41 H new ATOM 0 HA ARG A 29 12.791 16.543 -26.105 1.00 65.51 H new ATOM 0 HB2 ARG A 29 11.526 17.177 -24.033 1.00 43.44 H new ATOM 0 HB3 ARG A 29 11.320 15.504 -24.513 1.00 43.44 H new ATOM 0 HG2 ARG A 29 12.932 14.780 -22.799 1.00 51.41 H new ATOM 0 HG3 ARG A 29 13.243 16.446 -22.354 1.00 51.41 H new ATOM 0 HD2 ARG A 29 10.496 15.144 -22.202 1.00 1.32 H new ATOM 0 HD3 ARG A 29 11.609 15.221 -20.850 1.00 1.32 H new ATOM 0 HE ARG A 29 11.161 17.852 -21.995 1.00 13.13 H new ATOM 0 HH11 ARG A 29 9.788 15.367 -19.895 1.00 44.42 H new ATOM 0 HH12 ARG A 29 8.823 16.520 -18.968 1.00 44.42 H new ATOM 0 HH21 ARG A 29 9.918 19.328 -20.798 1.00 72.51 H new ATOM 0 HH22 ARG A 29 8.896 18.753 -19.477 1.00 72.51 H new ATOM 461 N PHE A 30 14.997 17.317 -23.793 1.00 71.23 N ATOM 462 CA PHE A 30 15.898 18.367 -23.332 1.00 74.31 C ATOM 463 C PHE A 30 17.066 18.544 -24.298 1.00 31.15 C ATOM 464 O PHE A 30 17.683 19.608 -24.356 1.00 52.22 O ATOM 465 CB PHE A 30 16.423 18.039 -21.933 1.00 12.22 C ATOM 466 CG PHE A 30 15.338 17.889 -20.905 1.00 53.12 C ATOM 467 CD1 PHE A 30 14.156 18.604 -21.017 1.00 21.04 C ATOM 468 CD2 PHE A 30 15.500 17.033 -19.827 1.00 54.45 C ATOM 469 CE1 PHE A 30 13.155 18.468 -20.073 1.00 24.11 C ATOM 470 CE2 PHE A 30 14.502 16.893 -18.881 1.00 63.10 C ATOM 471 CZ PHE A 30 13.329 17.612 -19.003 1.00 63.11 C ATOM 0 H PHE A 30 15.141 16.412 -23.345 1.00 71.23 H new ATOM 0 HA PHE A 30 15.338 19.301 -23.292 1.00 74.31 H new ATOM 0 HB2 PHE A 30 17.000 17.115 -21.978 1.00 12.22 H new ATOM 0 HB3 PHE A 30 17.106 18.827 -21.616 1.00 12.22 H new ATOM 0 HD1 PHE A 30 14.015 19.275 -21.851 1.00 21.04 H new ATOM 0 HD2 PHE A 30 16.416 16.469 -19.725 1.00 54.45 H new ATOM 0 HE1 PHE A 30 12.238 19.030 -20.172 1.00 24.11 H new ATOM 0 HE2 PHE A 30 14.639 16.221 -18.046 1.00 63.10 H new ATOM 0 HZ PHE A 30 12.549 17.505 -18.263 1.00 63.11 H new