USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 13 TYR OH : rot 180:sc= 0.718 USER MOD Set 1.2: A 17 GLN : amide:sc= -0.218 K(o=0.5,f=-5.2!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.686 USER MOD Set 2.2: A 8 SER OG : rot 54:sc= 0.0161 USER MOD Single : A 1 HIS : no HD1:sc= -2.3! K(o=-2.3!,f=0.17) USER MOD Single : A 1 HIS N :NH3+ 167:sc= 0.87 (180deg=0.732) USER MOD Single : A 5 THR OG1 : rot 100:sc= 0.241 USER MOD Single : A 11 SER OG : rot 27:sc= 0.307 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 141:sc= -1.2! (180deg=-2.49!) USER MOD Single : A 28 LYS NZ :NH3+ 155:sc= -1.21! (180deg=-2.05!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.510 -7.048 8.869 1.00 0.00 N ATOM 2 CA HIS A 1 -17.878 -7.938 7.853 1.00 0.00 C ATOM 3 C HIS A 1 -17.665 -7.095 6.595 1.00 0.00 C ATOM 4 O HIS A 1 -18.364 -6.104 6.475 1.00 0.00 O ATOM 5 CB HIS A 1 -18.797 -9.159 7.543 1.00 0.00 C ATOM 6 CG HIS A 1 -17.997 -10.112 6.666 1.00 0.00 C ATOM 7 ND1 HIS A 1 -18.509 -10.910 5.798 1.00 0.00 N ATOM 8 CD2 HIS A 1 -16.633 -10.347 6.581 1.00 0.00 C ATOM 9 CE1 HIS A 1 -17.565 -11.586 5.217 1.00 0.00 C ATOM 10 NE2 HIS A 1 -16.384 -11.266 5.675 1.00 0.00 N ATOM 0 H1 HIS A 1 -18.873 -7.623 9.656 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.803 -6.375 9.229 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.295 -6.525 8.432 1.00 0.00 H new ATOM 0 HA HIS A 1 -16.931 -8.333 8.221 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -19.106 -9.652 8.465 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -19.705 -8.838 7.033 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -15.882 -9.846 7.175 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -17.736 -12.324 4.447 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -15.478 -11.642 5.394 1.00 0.00 H new ATOM 20 N ALA A 2 -16.765 -7.488 5.714 1.00 0.00 N ATOM 21 CA ALA A 2 -16.464 -6.712 4.449 1.00 0.00 C ATOM 22 C ALA A 2 -16.522 -5.190 4.793 1.00 0.00 C ATOM 23 O ALA A 2 -16.862 -4.324 4.008 1.00 0.00 O ATOM 24 CB ALA A 2 -17.532 -7.155 3.419 1.00 0.00 C ATOM 0 H ALA A 2 -16.210 -8.337 5.820 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.475 -6.900 4.032 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -17.370 -6.629 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -17.453 -8.229 3.252 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -18.525 -6.919 3.801 1.00 0.00 H new ATOM 30 N GLU A 3 -16.131 -4.989 6.026 1.00 0.00 N ATOM 31 CA GLU A 3 -16.052 -3.694 6.772 1.00 0.00 C ATOM 32 C GLU A 3 -16.600 -2.519 5.977 1.00 0.00 C ATOM 33 O GLU A 3 -15.970 -1.543 5.621 1.00 0.00 O ATOM 34 CB GLU A 3 -14.568 -3.665 7.195 1.00 0.00 C ATOM 35 CG GLU A 3 -14.435 -4.644 8.480 1.00 0.00 C ATOM 36 CD GLU A 3 -15.427 -5.808 8.538 1.00 0.00 C ATOM 37 OE1 GLU A 3 -16.500 -5.637 9.087 1.00 0.00 O ATOM 38 OE2 GLU A 3 -15.121 -6.857 8.013 1.00 0.00 O ATOM 0 H GLU A 3 -15.829 -5.770 6.608 1.00 0.00 H new ATOM 0 HA GLU A 3 -16.695 -3.607 7.648 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.926 -4.004 6.382 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.256 -2.651 7.446 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -13.424 -5.052 8.499 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.554 -4.045 9.383 1.00 0.00 H new ATOM 45 N GLY A 4 -17.866 -2.786 5.756 1.00 0.00 N ATOM 46 CA GLY A 4 -18.846 -1.905 4.995 1.00 0.00 C ATOM 47 C GLY A 4 -18.255 -0.784 4.137 1.00 0.00 C ATOM 48 O GLY A 4 -18.727 0.333 4.181 1.00 0.00 O ATOM 0 H GLY A 4 -18.300 -3.644 6.096 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -19.445 -2.546 4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -19.527 -1.455 5.717 1.00 0.00 H new ATOM 52 N THR A 5 -17.250 -1.167 3.396 1.00 0.00 N ATOM 53 CA THR A 5 -16.453 -0.280 2.435 1.00 0.00 C ATOM 54 C THR A 5 -15.058 0.134 2.961 1.00 0.00 C ATOM 55 O THR A 5 -14.684 1.285 2.923 1.00 0.00 O ATOM 56 CB THR A 5 -17.207 1.046 2.092 1.00 0.00 C ATOM 57 OG1 THR A 5 -18.439 0.605 1.558 1.00 0.00 O ATOM 58 CG2 THR A 5 -16.686 1.719 0.834 1.00 0.00 C ATOM 0 H THR A 5 -16.911 -2.129 3.407 1.00 0.00 H new ATOM 0 HA THR A 5 -16.334 -0.911 1.555 1.00 0.00 H new ATOM 0 HB THR A 5 -17.166 1.686 2.973 1.00 0.00 H new ATOM 0 HG1 THR A 5 -19.134 0.665 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 5 -17.250 2.633 0.650 1.00 0.00 H new ATOM 0 HG22 THR A 5 -15.631 1.963 0.962 1.00 0.00 H new ATOM 0 HG23 THR A 5 -16.802 1.044 -0.014 1.00 0.00 H new ATOM 66 N PHE A 6 -14.312 -0.820 3.442 1.00 0.00 N ATOM 67 CA PHE A 6 -12.912 -0.615 4.000 1.00 0.00 C ATOM 68 C PHE A 6 -11.860 0.082 3.073 1.00 0.00 C ATOM 69 O PHE A 6 -10.873 -0.481 2.642 1.00 0.00 O ATOM 70 CB PHE A 6 -12.421 -2.033 4.445 1.00 0.00 C ATOM 71 CG PHE A 6 -12.672 -3.088 3.360 1.00 0.00 C ATOM 72 CD1 PHE A 6 -13.883 -3.738 3.292 1.00 0.00 C ATOM 73 CD2 PHE A 6 -11.699 -3.394 2.435 1.00 0.00 C ATOM 74 CE1 PHE A 6 -14.123 -4.682 2.317 1.00 0.00 C ATOM 75 CE2 PHE A 6 -11.932 -4.337 1.456 1.00 0.00 C ATOM 76 CZ PHE A 6 -13.146 -4.982 1.396 1.00 0.00 C ATOM 0 H PHE A 6 -14.620 -1.792 3.479 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.991 0.105 4.815 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.356 -1.994 4.675 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -12.934 -2.325 5.361 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -14.654 -3.506 4.011 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.744 -2.891 2.477 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.077 -5.186 2.276 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -11.161 -4.569 0.736 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.331 -5.720 0.630 1.00 0.00 H new ATOM 86 N THR A 7 -12.120 1.325 2.829 1.00 0.00 N ATOM 87 CA THR A 7 -11.282 2.238 1.963 1.00 0.00 C ATOM 88 C THR A 7 -10.220 2.935 2.834 1.00 0.00 C ATOM 89 O THR A 7 -9.867 2.433 3.879 1.00 0.00 O ATOM 90 CB THR A 7 -12.300 3.250 1.295 1.00 0.00 C ATOM 91 OG1 THR A 7 -11.611 4.296 0.627 1.00 0.00 O ATOM 92 CG2 THR A 7 -13.076 4.069 2.309 1.00 0.00 C ATOM 0 H THR A 7 -12.938 1.794 3.218 1.00 0.00 H new ATOM 0 HA THR A 7 -10.731 1.709 1.186 1.00 0.00 H new ATOM 0 HB THR A 7 -12.921 2.608 0.671 1.00 0.00 H new ATOM 0 HG1 THR A 7 -12.260 4.908 0.221 1.00 0.00 H new ATOM 0 HG21 THR A 7 -13.756 4.743 1.788 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.649 3.402 2.954 1.00 0.00 H new ATOM 0 HG23 THR A 7 -12.381 4.651 2.915 1.00 0.00 H new ATOM 100 N SER A 8 -9.723 4.038 2.357 1.00 0.00 N ATOM 101 CA SER A 8 -8.692 4.956 2.979 1.00 0.00 C ATOM 102 C SER A 8 -8.249 4.769 4.444 1.00 0.00 C ATOM 103 O SER A 8 -7.117 5.008 4.804 1.00 0.00 O ATOM 104 CB SER A 8 -9.235 6.396 2.792 1.00 0.00 C ATOM 105 OG SER A 8 -10.666 6.287 2.864 1.00 0.00 O ATOM 0 H SER A 8 -10.025 4.388 1.448 1.00 0.00 H new ATOM 0 HA SER A 8 -7.767 4.706 2.459 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.854 7.061 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.922 6.811 1.834 1.00 0.00 H new ATOM 0 HG SER A 8 -10.918 5.838 3.698 1.00 0.00 H new ATOM 111 N ASP A 9 -9.180 4.340 5.215 1.00 0.00 N ATOM 112 CA ASP A 9 -9.089 4.065 6.673 1.00 0.00 C ATOM 113 C ASP A 9 -8.637 2.593 6.880 1.00 0.00 C ATOM 114 O ASP A 9 -7.467 2.306 7.094 1.00 0.00 O ATOM 115 CB ASP A 9 -10.540 4.418 7.184 1.00 0.00 C ATOM 116 CG ASP A 9 -11.598 4.004 6.168 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.757 4.782 5.240 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.145 2.942 6.371 1.00 0.00 O ATOM 0 H ASP A 9 -10.113 4.145 4.853 1.00 0.00 H new ATOM 0 HA ASP A 9 -8.352 4.641 7.233 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.727 3.915 8.133 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.612 5.489 7.372 1.00 0.00 H new ATOM 123 N VAL A 10 -9.562 1.677 6.805 1.00 0.00 N ATOM 124 CA VAL A 10 -9.214 0.224 6.981 1.00 0.00 C ATOM 125 C VAL A 10 -8.060 -0.093 5.998 1.00 0.00 C ATOM 126 O VAL A 10 -7.134 -0.819 6.313 1.00 0.00 O ATOM 127 CB VAL A 10 -10.471 -0.616 6.684 1.00 0.00 C ATOM 128 CG1 VAL A 10 -10.147 -2.114 6.874 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.579 -0.277 7.690 1.00 0.00 C ATOM 0 H VAL A 10 -10.549 1.865 6.629 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.890 -0.008 7.995 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.790 -0.402 5.664 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.036 -2.708 6.664 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.348 -2.403 6.191 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.828 -2.290 7.901 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.464 -0.875 7.472 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.233 -0.495 8.700 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.829 0.781 7.613 1.00 0.00 H new ATOM 139 N SER A 11 -8.165 0.483 4.820 1.00 0.00 N ATOM 140 CA SER A 11 -7.114 0.286 3.751 1.00 0.00 C ATOM 141 C SER A 11 -5.795 0.726 4.384 1.00 0.00 C ATOM 142 O SER A 11 -4.963 -0.118 4.631 1.00 0.00 O ATOM 143 CB SER A 11 -7.341 1.178 2.498 1.00 0.00 C ATOM 144 OG SER A 11 -8.546 0.752 1.860 1.00 0.00 O ATOM 0 H SER A 11 -8.939 1.088 4.546 1.00 0.00 H new ATOM 0 HA SER A 11 -7.137 -0.753 3.421 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.413 2.227 2.786 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.497 1.093 1.813 1.00 0.00 H new ATOM 0 HG SER A 11 -9.139 0.341 2.523 1.00 0.00 H new ATOM 150 N SER A 12 -5.655 2.009 4.634 1.00 0.00 N ATOM 151 CA SER A 12 -4.396 2.567 5.267 1.00 0.00 C ATOM 152 C SER A 12 -3.813 1.613 6.306 1.00 0.00 C ATOM 153 O SER A 12 -2.635 1.330 6.296 1.00 0.00 O ATOM 154 CB SER A 12 -4.688 3.912 5.952 1.00 0.00 C ATOM 155 OG SER A 12 -3.466 4.247 6.618 1.00 0.00 O ATOM 0 H SER A 12 -6.367 2.710 4.426 1.00 0.00 H new ATOM 0 HA SER A 12 -3.672 2.701 4.463 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.966 4.675 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.514 3.827 6.658 1.00 0.00 H new ATOM 0 HG SER A 12 -3.571 5.103 7.083 1.00 0.00 H new ATOM 161 N TYR A 13 -4.641 1.137 7.197 1.00 0.00 N ATOM 162 CA TYR A 13 -4.123 0.185 8.235 1.00 0.00 C ATOM 163 C TYR A 13 -3.501 -1.088 7.575 1.00 0.00 C ATOM 164 O TYR A 13 -2.336 -1.385 7.766 1.00 0.00 O ATOM 165 CB TYR A 13 -5.312 -0.174 9.174 1.00 0.00 C ATOM 166 CG TYR A 13 -4.835 -1.293 10.108 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.204 -0.998 11.296 1.00 0.00 C ATOM 168 CD2 TYR A 13 -5.009 -2.615 9.754 1.00 0.00 C ATOM 169 CE1 TYR A 13 -3.750 -2.018 12.114 1.00 0.00 C ATOM 170 CE2 TYR A 13 -4.554 -3.625 10.576 1.00 0.00 C ATOM 171 CZ TYR A 13 -3.926 -3.325 11.753 1.00 0.00 C ATOM 172 OH TYR A 13 -3.468 -4.336 12.561 1.00 0.00 O ATOM 0 H TYR A 13 -5.635 1.357 7.256 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.322 0.648 8.811 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.625 0.698 9.748 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.175 -0.500 8.593 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.063 0.032 11.590 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.505 -2.861 8.827 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.254 -1.780 13.043 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.694 -4.657 10.289 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.678 -5.202 12.153 1.00 0.00 H new ATOM 182 N LEU A 14 -4.294 -1.798 6.813 1.00 0.00 N ATOM 183 CA LEU A 14 -3.814 -3.052 6.116 1.00 0.00 C ATOM 184 C LEU A 14 -2.535 -2.710 5.296 1.00 0.00 C ATOM 185 O LEU A 14 -1.484 -3.316 5.394 1.00 0.00 O ATOM 186 CB LEU A 14 -5.026 -3.520 5.251 1.00 0.00 C ATOM 187 CG LEU A 14 -4.816 -4.907 4.605 1.00 0.00 C ATOM 188 CD1 LEU A 14 -6.163 -5.361 4.041 1.00 0.00 C ATOM 189 CD2 LEU A 14 -3.872 -4.808 3.401 1.00 0.00 C ATOM 0 H LEU A 14 -5.271 -1.566 6.636 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.520 -3.860 6.785 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.919 -3.549 5.875 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.209 -2.785 4.467 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.408 -5.585 5.354 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.051 -6.340 3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.893 -5.424 4.848 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.506 -4.643 3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.738 -5.796 2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.300 -4.135 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.906 -4.422 3.727 1.00 0.00 H new ATOM 201 N GLU A 15 -2.723 -1.704 4.502 1.00 0.00 N ATOM 202 CA GLU A 15 -1.706 -1.106 3.580 1.00 0.00 C ATOM 203 C GLU A 15 -0.405 -0.951 4.408 1.00 0.00 C ATOM 204 O GLU A 15 0.605 -1.581 4.157 1.00 0.00 O ATOM 205 CB GLU A 15 -2.448 0.164 3.142 1.00 0.00 C ATOM 206 CG GLU A 15 -1.728 1.124 2.157 1.00 0.00 C ATOM 207 CD GLU A 15 -2.648 2.299 1.759 1.00 0.00 C ATOM 208 OE1 GLU A 15 -3.827 2.284 2.098 1.00 0.00 O ATOM 209 OE2 GLU A 15 -2.084 3.160 1.118 1.00 0.00 O ATOM 0 H GLU A 15 -3.622 -1.226 4.448 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.375 -1.647 2.694 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.389 -0.140 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -2.698 0.731 4.039 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.819 1.509 2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.425 0.576 1.265 1.00 0.00 H new ATOM 216 N GLY A 16 -0.464 -0.111 5.405 1.00 0.00 N ATOM 217 CA GLY A 16 0.709 0.146 6.316 1.00 0.00 C ATOM 218 C GLY A 16 1.297 -1.180 6.798 1.00 0.00 C ATOM 219 O GLY A 16 2.468 -1.434 6.603 1.00 0.00 O ATOM 0 H GLY A 16 -1.298 0.428 5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.470 0.721 5.789 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.392 0.745 7.170 1.00 0.00 H new ATOM 223 N GLN A 17 0.464 -1.977 7.411 1.00 0.00 N ATOM 224 CA GLN A 17 0.870 -3.323 7.947 1.00 0.00 C ATOM 225 C GLN A 17 1.667 -4.200 6.946 1.00 0.00 C ATOM 226 O GLN A 17 2.614 -4.863 7.322 1.00 0.00 O ATOM 227 CB GLN A 17 -0.440 -4.023 8.417 1.00 0.00 C ATOM 228 CG GLN A 17 -0.908 -3.387 9.780 1.00 0.00 C ATOM 229 CD GLN A 17 -0.059 -3.846 10.965 1.00 0.00 C ATOM 230 OE1 GLN A 17 1.154 -3.845 10.952 1.00 0.00 O ATOM 231 NE2 GLN A 17 -0.617 -4.259 12.043 1.00 0.00 N ATOM 0 H GLN A 17 -0.517 -1.748 7.571 1.00 0.00 H new ATOM 0 HA GLN A 17 1.571 -3.182 8.769 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.218 -3.909 7.663 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -0.271 -5.093 8.540 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.862 -2.301 9.704 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -1.950 -3.650 9.961 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -1.634 -4.283 12.114 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.044 -4.564 12.830 1.00 0.00 H new ATOM 240 N ALA A 18 1.253 -4.183 5.713 1.00 0.00 N ATOM 241 CA ALA A 18 1.916 -4.965 4.628 1.00 0.00 C ATOM 242 C ALA A 18 3.103 -4.197 3.960 1.00 0.00 C ATOM 243 O ALA A 18 4.035 -4.773 3.436 1.00 0.00 O ATOM 244 CB ALA A 18 0.793 -5.304 3.628 1.00 0.00 C ATOM 0 H ALA A 18 0.450 -3.638 5.398 1.00 0.00 H new ATOM 0 HA ALA A 18 2.385 -5.866 5.024 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.205 -5.880 2.800 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.023 -5.890 4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.355 -4.382 3.246 1.00 0.00 H new ATOM 250 N ALA A 19 3.026 -2.899 3.996 1.00 0.00 N ATOM 251 CA ALA A 19 4.085 -2.029 3.400 1.00 0.00 C ATOM 252 C ALA A 19 5.323 -1.738 4.303 1.00 0.00 C ATOM 253 O ALA A 19 6.435 -1.767 3.808 1.00 0.00 O ATOM 254 CB ALA A 19 3.349 -0.735 2.985 1.00 0.00 C ATOM 0 H ALA A 19 2.254 -2.388 4.424 1.00 0.00 H new ATOM 0 HA ALA A 19 4.547 -2.551 2.562 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.059 -0.040 2.537 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.570 -0.975 2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.897 -0.275 3.864 1.00 0.00 H new ATOM 260 N LYS A 20 5.138 -1.455 5.570 1.00 0.00 N ATOM 261 CA LYS A 20 6.310 -1.163 6.486 1.00 0.00 C ATOM 262 C LYS A 20 7.654 -1.889 6.160 1.00 0.00 C ATOM 263 O LYS A 20 8.629 -1.213 5.895 1.00 0.00 O ATOM 264 CB LYS A 20 5.853 -1.459 7.967 1.00 0.00 C ATOM 265 CG LYS A 20 5.017 -2.733 8.110 1.00 0.00 C ATOM 266 CD LYS A 20 4.985 -3.111 9.635 1.00 0.00 C ATOM 267 CE LYS A 20 4.111 -4.338 9.894 1.00 0.00 C ATOM 268 NZ LYS A 20 4.641 -5.375 8.991 1.00 0.00 N ATOM 0 H LYS A 20 4.224 -1.411 6.021 1.00 0.00 H new ATOM 0 HA LYS A 20 6.561 -0.114 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.736 -1.541 8.601 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.274 -0.612 8.335 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.007 -2.572 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.450 -3.543 7.524 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.999 -3.306 9.983 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.607 -2.267 10.212 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.170 -4.653 10.936 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.062 -4.128 9.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.633 -6.295 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.049 -5.428 8.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.616 -5.135 8.721 1.00 0.00 H new ATOM 282 N GLU A 21 7.723 -3.195 6.174 1.00 0.00 N ATOM 283 CA GLU A 21 9.030 -3.878 5.848 1.00 0.00 C ATOM 284 C GLU A 21 9.667 -3.362 4.540 1.00 0.00 C ATOM 285 O GLU A 21 10.829 -3.017 4.485 1.00 0.00 O ATOM 286 CB GLU A 21 8.819 -5.406 5.700 1.00 0.00 C ATOM 287 CG GLU A 21 8.550 -6.093 7.081 1.00 0.00 C ATOM 288 CD GLU A 21 7.259 -5.646 7.702 1.00 0.00 C ATOM 289 OE1 GLU A 21 6.272 -5.640 6.997 1.00 0.00 O ATOM 290 OE2 GLU A 21 7.250 -5.316 8.870 1.00 0.00 O ATOM 0 H GLU A 21 6.947 -3.819 6.393 1.00 0.00 H new ATOM 0 HA GLU A 21 9.701 -3.651 6.676 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.979 -5.594 5.031 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.700 -5.851 5.238 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.530 -7.175 6.948 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.373 -5.871 7.760 1.00 0.00 H new ATOM 297 N PHE A 22 8.868 -3.290 3.512 1.00 0.00 N ATOM 298 CA PHE A 22 9.346 -2.827 2.175 1.00 0.00 C ATOM 299 C PHE A 22 9.765 -1.376 2.296 1.00 0.00 C ATOM 300 O PHE A 22 10.796 -0.953 1.804 1.00 0.00 O ATOM 301 CB PHE A 22 8.182 -3.044 1.199 1.00 0.00 C ATOM 302 CG PHE A 22 8.638 -2.662 -0.208 1.00 0.00 C ATOM 303 CD1 PHE A 22 8.681 -1.344 -0.605 1.00 0.00 C ATOM 304 CD2 PHE A 22 9.015 -3.642 -1.094 1.00 0.00 C ATOM 305 CE1 PHE A 22 9.095 -1.011 -1.875 1.00 0.00 C ATOM 306 CE2 PHE A 22 9.433 -3.318 -2.368 1.00 0.00 C ATOM 307 CZ PHE A 22 9.472 -2.000 -2.758 1.00 0.00 C ATOM 0 H PHE A 22 7.879 -3.539 3.542 1.00 0.00 H new ATOM 0 HA PHE A 22 10.214 -3.375 1.808 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.861 -4.085 1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.325 -2.439 1.495 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.388 -0.566 0.085 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.984 -4.678 -0.790 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.124 0.025 -2.179 1.00 0.00 H new ATOM 0 HE2 PHE A 22 9.728 -4.096 -3.056 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.797 -1.740 -3.754 1.00 0.00 H new ATOM 317 N ILE A 23 8.926 -0.634 2.965 1.00 0.00 N ATOM 318 CA ILE A 23 9.246 0.807 3.153 1.00 0.00 C ATOM 319 C ILE A 23 10.681 0.849 3.736 1.00 0.00 C ATOM 320 O ILE A 23 11.580 1.485 3.221 1.00 0.00 O ATOM 321 CB ILE A 23 8.176 1.432 4.110 1.00 0.00 C ATOM 322 CG1 ILE A 23 6.815 1.451 3.358 1.00 0.00 C ATOM 323 CG2 ILE A 23 8.588 2.889 4.427 1.00 0.00 C ATOM 324 CD1 ILE A 23 5.664 1.915 4.292 1.00 0.00 C ATOM 0 H ILE A 23 8.052 -0.954 3.381 1.00 0.00 H new ATOM 0 HA ILE A 23 9.216 1.387 2.231 1.00 0.00 H new ATOM 0 HB ILE A 23 8.099 0.857 5.033 1.00 0.00 H new ATOM 0 HG12 ILE A 23 6.881 2.118 2.498 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.595 0.455 2.973 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.852 3.339 5.093 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.565 2.894 4.910 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.638 3.463 3.501 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.725 1.918 3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.584 1.232 5.138 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.874 2.921 4.656 1.00 0.00 H new ATOM 336 N ALA A 24 10.870 0.144 4.815 1.00 0.00 N ATOM 337 CA ALA A 24 12.214 0.094 5.460 1.00 0.00 C ATOM 338 C ALA A 24 13.272 -0.311 4.378 1.00 0.00 C ATOM 339 O ALA A 24 14.204 0.434 4.138 1.00 0.00 O ATOM 340 CB ALA A 24 12.093 -0.925 6.623 1.00 0.00 C ATOM 0 H ALA A 24 10.147 -0.404 5.282 1.00 0.00 H new ATOM 0 HA ALA A 24 12.543 1.051 5.865 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.051 -1.006 7.137 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.332 -0.586 7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.811 -1.900 6.225 1.00 0.00 H new ATOM 346 N TRP A 25 13.088 -1.461 3.770 1.00 0.00 N ATOM 347 CA TRP A 25 14.007 -2.005 2.698 1.00 0.00 C ATOM 348 C TRP A 25 14.677 -0.934 1.815 1.00 0.00 C ATOM 349 O TRP A 25 15.882 -0.837 1.697 1.00 0.00 O ATOM 350 CB TRP A 25 13.215 -2.979 1.756 1.00 0.00 C ATOM 351 CG TRP A 25 12.698 -4.247 2.447 1.00 0.00 C ATOM 352 CD1 TRP A 25 12.893 -4.591 3.742 1.00 0.00 C ATOM 353 CD2 TRP A 25 11.964 -5.201 1.843 1.00 0.00 C ATOM 354 NE1 TRP A 25 12.255 -5.747 3.848 1.00 0.00 N ATOM 355 CE2 TRP A 25 11.662 -6.199 2.757 1.00 0.00 C ATOM 356 CE3 TRP A 25 11.510 -5.295 0.528 1.00 0.00 C ATOM 357 CZ2 TRP A 25 10.909 -7.298 2.368 1.00 0.00 C ATOM 358 CZ3 TRP A 25 10.753 -6.398 0.133 1.00 0.00 C ATOM 359 CH2 TRP A 25 10.451 -7.401 1.052 1.00 0.00 C ATOM 0 H TRP A 25 12.303 -2.077 3.980 1.00 0.00 H new ATOM 0 HA TRP A 25 14.802 -2.514 3.243 1.00 0.00 H new ATOM 0 HB2 TRP A 25 12.368 -2.442 1.328 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.861 -3.269 0.927 1.00 0.00 H new ATOM 0 HD1 TRP A 25 13.437 -4.053 4.504 1.00 0.00 H new ATOM 0 HE1 TRP A 25 12.223 -6.262 4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 25 11.744 -4.516 -0.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 10.677 -8.074 3.083 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 10.401 -6.475 -0.885 1.00 0.00 H new ATOM 0 HH2 TRP A 25 9.865 -8.255 0.748 1.00 0.00 H new ATOM 370 N LEU A 26 13.831 -0.147 1.224 1.00 0.00 N ATOM 371 CA LEU A 26 14.283 0.954 0.311 1.00 0.00 C ATOM 372 C LEU A 26 14.541 2.338 0.965 1.00 0.00 C ATOM 373 O LEU A 26 15.386 3.092 0.503 1.00 0.00 O ATOM 374 CB LEU A 26 13.197 1.004 -0.796 1.00 0.00 C ATOM 375 CG LEU A 26 13.443 -0.084 -1.879 1.00 0.00 C ATOM 376 CD1 LEU A 26 13.350 -1.497 -1.293 1.00 0.00 C ATOM 377 CD2 LEU A 26 12.338 0.027 -2.907 1.00 0.00 C ATOM 0 H LEU A 26 12.819 -0.215 1.332 1.00 0.00 H new ATOM 0 HA LEU A 26 15.280 0.727 -0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 26 12.213 0.860 -0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 26 13.195 1.990 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 26 14.437 0.072 -2.298 1.00 0.00 H new ATOM 0 HD11 LEU A 26 13.528 -2.230 -2.080 1.00 0.00 H new ATOM 0 HD12 LEU A 26 14.099 -1.616 -0.510 1.00 0.00 H new ATOM 0 HD13 LEU A 26 12.357 -1.651 -0.871 1.00 0.00 H new ATOM 0 HD21 LEU A 26 12.485 -0.726 -3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 26 11.374 -0.132 -2.424 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.358 1.019 -3.357 1.00 0.00 H new ATOM 389 N VAL A 27 13.839 2.651 2.015 1.00 0.00 N ATOM 390 CA VAL A 27 14.022 3.973 2.715 1.00 0.00 C ATOM 391 C VAL A 27 15.276 3.947 3.589 1.00 0.00 C ATOM 392 O VAL A 27 16.126 4.804 3.460 1.00 0.00 O ATOM 393 CB VAL A 27 12.788 4.264 3.606 1.00 0.00 C ATOM 394 CG1 VAL A 27 12.955 5.627 4.305 1.00 0.00 C ATOM 395 CG2 VAL A 27 11.538 4.402 2.719 1.00 0.00 C ATOM 0 H VAL A 27 13.133 2.045 2.432 1.00 0.00 H new ATOM 0 HA VAL A 27 14.130 4.753 1.962 1.00 0.00 H new ATOM 0 HB VAL A 27 12.693 3.452 4.327 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.084 5.825 4.930 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.850 5.610 4.926 1.00 0.00 H new ATOM 0 HG13 VAL A 27 13.049 6.412 3.554 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.669 4.607 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.680 5.222 2.015 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.378 3.475 2.168 1.00 0.00 H new ATOM 405 N LYS A 28 15.372 2.967 4.445 1.00 0.00 N ATOM 406 CA LYS A 28 16.572 2.883 5.334 1.00 0.00 C ATOM 407 C LYS A 28 17.387 1.567 5.240 1.00 0.00 C ATOM 408 O LYS A 28 18.446 1.476 5.832 1.00 0.00 O ATOM 409 CB LYS A 28 16.061 3.170 6.765 1.00 0.00 C ATOM 410 CG LYS A 28 17.270 3.310 7.734 1.00 0.00 C ATOM 411 CD LYS A 28 18.261 4.495 7.314 1.00 0.00 C ATOM 412 CE LYS A 28 19.760 4.056 7.250 1.00 0.00 C ATOM 413 NZ LYS A 28 19.993 3.327 5.979 1.00 0.00 N ATOM 0 H LYS A 28 14.681 2.227 4.569 1.00 0.00 H new ATOM 0 HA LYS A 28 17.307 3.618 5.006 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.468 4.084 6.773 1.00 0.00 H new ATOM 0 HB3 LYS A 28 15.408 2.363 7.097 1.00 0.00 H new ATOM 0 HG2 LYS A 28 16.902 3.490 8.744 1.00 0.00 H new ATOM 0 HG3 LYS A 28 17.822 2.371 7.758 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.961 4.882 6.340 1.00 0.00 H new ATOM 0 HD3 LYS A 28 18.160 5.313 8.027 1.00 0.00 H new ATOM 0 HE2 LYS A 28 20.411 4.928 7.309 1.00 0.00 H new ATOM 0 HE3 LYS A 28 20.003 3.419 8.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 20.997 3.399 5.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 19.738 2.326 6.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 19.408 3.744 5.227 1.00 0.00 H new ATOM 427 N GLY A 29 16.909 0.570 4.540 1.00 0.00 N ATOM 428 CA GLY A 29 17.703 -0.730 4.404 1.00 0.00 C ATOM 429 C GLY A 29 19.096 -0.327 3.856 1.00 0.00 C ATOM 430 O GLY A 29 20.106 -0.962 4.072 1.00 0.00 O ATOM 0 H GLY A 29 16.013 0.581 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 29 17.794 -1.234 5.366 1.00 0.00 H new ATOM 0 HA3 GLY A 29 17.203 -1.423 3.727 1.00 0.00 H new ATOM 434 N ARG A 30 18.991 0.763 3.152 1.00 0.00 N ATOM 435 CA ARG A 30 20.074 1.508 2.455 1.00 0.00 C ATOM 436 C ARG A 30 20.156 2.851 3.259 1.00 0.00 C ATOM 437 O ARG A 30 19.124 3.434 3.548 1.00 0.00 O ATOM 438 CB ARG A 30 19.561 1.623 0.997 1.00 0.00 C ATOM 439 CG ARG A 30 20.477 2.415 0.006 1.00 0.00 C ATOM 440 CD ARG A 30 20.766 3.891 0.395 1.00 0.00 C ATOM 441 NE ARG A 30 19.514 4.752 0.499 1.00 0.00 N ATOM 442 CZ ARG A 30 18.321 4.333 0.454 1.00 0.00 C ATOM 443 NH1 ARG A 30 17.778 4.021 -0.621 1.00 0.00 N ATOM 444 NH2 ARG A 30 17.689 4.243 1.511 1.00 0.00 N ATOM 445 OXT ARG A 30 21.242 3.284 3.588 1.00 0.00 O ATOM 0 H ARG A 30 18.085 1.214 3.022 1.00 0.00 H new ATOM 0 HA ARG A 30 21.076 1.080 2.415 1.00 0.00 H new ATOM 0 HB2 ARG A 30 19.419 0.617 0.603 1.00 0.00 H new ATOM 0 HB3 ARG A 30 18.581 2.100 1.015 1.00 0.00 H new ATOM 0 HG2 ARG A 30 21.427 1.888 -0.082 1.00 0.00 H new ATOM 0 HG3 ARG A 30 20.012 2.402 -0.980 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.290 3.910 1.351 1.00 0.00 H new ATOM 0 HD3 ARG A 30 21.437 4.328 -0.345 1.00 0.00 H new ATOM 0 HE ARG A 30 19.649 5.756 0.615 1.00 0.00 H new ATOM 0 HH11 ARG A 30 18.296 4.100 -1.496 1.00 0.00 H new ATOM 0 HH12 ARG A 30 16.815 3.686 -0.627 1.00 0.00 H new ATOM 0 HH21 ARG A 30 18.130 4.504 2.393 1.00 0.00 H new ATOM 0 HH22 ARG A 30 16.726 3.908 1.502 1.00 0.00 H new TER 459 ARG A 30