USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 ALA N :NH3+ -110:sc= 0.104 (180deg=0) USER MOD Single : A 2 MET CE :methyl -173:sc= 0 (180deg=-0.0617) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0161) USER MOD Single : A 9 GLN : amide:sc= -1.09 K(o=-1.1,f=-5.2!) USER MOD Single : A 15 ASN : amide:sc=-0.00294 X(o=-0.0029,f=-0.004) USER MOD Single : A 18 GLN : amide:sc= -0.0264 K(o=-0.026,f=-2.5!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 23 THR OG1 : rot 49:sc= 0.642 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= -0.198 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.666 6.476 -5.108 1.00 24.41 N ATOM 2 CA ALA A 1 -0.854 6.077 -6.251 1.00 72.32 C ATOM 3 C ALA A 1 -1.274 4.706 -6.770 1.00 64.53 C ATOM 4 O ALA A 1 -1.973 3.960 -6.086 1.00 34.14 O ATOM 5 CB ALA A 1 0.620 6.073 -5.876 1.00 63.22 C ATOM 0 H1 ALA A 1 -2.292 7.259 -5.384 1.00 24.41 H new ATOM 0 H2 ALA A 1 -2.240 5.669 -4.791 1.00 24.41 H new ATOM 0 H3 ALA A 1 -1.046 6.785 -4.333 1.00 24.41 H new ATOM 0 HA ALA A 1 -1.012 6.803 -7.049 1.00 72.32 H new ATOM 0 HB1 ALA A 1 1.214 5.773 -6.739 1.00 63.22 H new ATOM 0 HB2 ALA A 1 0.918 7.073 -5.560 1.00 63.22 H new ATOM 0 HB3 ALA A 1 0.786 5.370 -5.060 1.00 63.22 H new ATOM 11 N MET A 2 -0.842 4.380 -7.984 1.00 42.13 N ATOM 12 CA MET A 2 -1.173 3.098 -8.594 1.00 61.44 C ATOM 13 C MET A 2 0.077 2.243 -8.775 1.00 24.41 C ATOM 14 O MET A 2 0.960 2.575 -9.566 1.00 4.54 O ATOM 15 CB MET A 2 -1.857 3.313 -9.946 1.00 31.13 C ATOM 16 CG MET A 2 -1.168 4.350 -10.817 1.00 51.24 C ATOM 17 SD MET A 2 -1.975 4.561 -12.416 1.00 14.12 S ATOM 18 CE MET A 2 -1.416 3.092 -13.274 1.00 40.01 C ATOM 0 H MET A 2 -0.262 4.986 -8.564 1.00 42.13 H new ATOM 0 HA MET A 2 -1.858 2.574 -7.928 1.00 61.44 H new ATOM 0 HB2 MET A 2 -1.890 2.364 -10.482 1.00 31.13 H new ATOM 0 HB3 MET A 2 -2.889 3.620 -9.777 1.00 31.13 H new ATOM 0 HG2 MET A 2 -1.152 5.306 -10.293 1.00 51.24 H new ATOM 0 HG3 MET A 2 -0.130 4.055 -10.974 1.00 51.24 H new ATOM 0 HE1 MET A 2 -1.728 3.139 -14.317 1.00 40.01 H new ATOM 0 HE2 MET A 2 -0.329 3.032 -13.223 1.00 40.01 H new ATOM 0 HE3 MET A 2 -1.850 2.209 -12.805 1.00 40.01 H new ATOM 28 N VAL A 3 0.146 1.139 -8.037 1.00 3.44 N ATOM 29 CA VAL A 3 1.288 0.236 -8.116 1.00 3.40 C ATOM 30 C VAL A 3 1.062 -0.844 -9.167 1.00 62.33 C ATOM 31 O VAL A 3 -0.064 -1.293 -9.378 1.00 73.44 O ATOM 32 CB VAL A 3 1.569 -0.434 -6.758 1.00 71.42 C ATOM 33 CG1 VAL A 3 1.875 0.613 -5.698 1.00 63.33 C ATOM 34 CG2 VAL A 3 0.391 -1.301 -6.339 1.00 12.43 C ATOM 0 H VAL A 3 -0.576 0.849 -7.378 1.00 3.44 H new ATOM 0 HA VAL A 3 2.150 0.840 -8.399 1.00 3.40 H new ATOM 0 HB VAL A 3 2.444 -1.075 -6.863 1.00 71.42 H new ATOM 0 HG11 VAL A 3 2.071 0.120 -4.746 1.00 63.33 H new ATOM 0 HG12 VAL A 3 2.752 1.187 -5.996 1.00 63.33 H new ATOM 0 HG13 VAL A 3 1.022 1.283 -5.591 1.00 63.33 H new ATOM 0 HG21 VAL A 3 0.606 -1.767 -5.377 1.00 12.43 H new ATOM 0 HG22 VAL A 3 -0.503 -0.683 -6.251 1.00 12.43 H new ATOM 0 HG23 VAL A 3 0.224 -2.075 -7.088 1.00 12.43 H new ATOM 44 N SER A 4 2.141 -1.258 -9.824 1.00 62.20 N ATOM 45 CA SER A 4 2.061 -2.285 -10.857 1.00 15.34 C ATOM 46 C SER A 4 2.925 -3.489 -10.494 1.00 52.33 C ATOM 47 O SER A 4 3.716 -3.964 -11.307 1.00 63.44 O ATOM 48 CB SER A 4 2.500 -1.715 -12.207 1.00 34.31 C ATOM 49 OG SER A 4 3.558 -0.787 -12.049 1.00 3.31 O ATOM 0 H SER A 4 3.081 -0.898 -9.659 1.00 62.20 H new ATOM 0 HA SER A 4 1.024 -2.613 -10.930 1.00 15.34 H new ATOM 0 HB2 SER A 4 2.819 -2.526 -12.862 1.00 34.31 H new ATOM 0 HB3 SER A 4 1.654 -1.228 -12.692 1.00 34.31 H new ATOM 0 HG SER A 4 3.821 -0.439 -12.926 1.00 3.31 H new ATOM 55 N GLU A 5 2.766 -3.976 -9.268 1.00 11.45 N ATOM 56 CA GLU A 5 3.532 -5.124 -8.797 1.00 2.51 C ATOM 57 C GLU A 5 3.142 -6.387 -9.558 1.00 32.31 C ATOM 58 O GLU A 5 3.974 -7.262 -9.798 1.00 73.54 O ATOM 59 CB GLU A 5 3.313 -5.330 -7.297 1.00 25.33 C ATOM 60 CG GLU A 5 1.874 -5.649 -6.930 1.00 11.03 C ATOM 61 CD GLU A 5 1.530 -5.243 -5.510 1.00 24.25 C ATOM 62 OE1 GLU A 5 2.450 -4.828 -4.773 1.00 53.11 O ATOM 63 OE2 GLU A 5 0.343 -5.341 -5.135 1.00 24.15 O ATOM 0 H GLU A 5 2.114 -3.594 -8.583 1.00 11.45 H new ATOM 0 HA GLU A 5 4.588 -4.923 -8.978 1.00 2.51 H new ATOM 0 HB2 GLU A 5 3.955 -6.141 -6.953 1.00 25.33 H new ATOM 0 HB3 GLU A 5 3.623 -4.430 -6.766 1.00 25.33 H new ATOM 0 HG2 GLU A 5 1.205 -5.138 -7.622 1.00 11.03 H new ATOM 0 HG3 GLU A 5 1.701 -6.718 -7.050 1.00 11.03 H new ATOM 70 N PHE A 6 1.870 -6.475 -9.934 1.00 23.52 N ATOM 71 CA PHE A 6 1.368 -7.632 -10.666 1.00 70.21 C ATOM 72 C PHE A 6 1.579 -7.459 -12.167 1.00 71.04 C ATOM 73 O PHE A 6 1.770 -8.434 -12.896 1.00 11.13 O ATOM 74 CB PHE A 6 -0.118 -7.844 -10.370 1.00 30.35 C ATOM 75 CG PHE A 6 -0.999 -6.754 -10.909 1.00 44.33 C ATOM 76 CD1 PHE A 6 -1.364 -5.682 -10.111 1.00 54.23 C ATOM 77 CD2 PHE A 6 -1.461 -6.801 -12.215 1.00 1.24 C ATOM 78 CE1 PHE A 6 -2.174 -4.676 -10.605 1.00 33.31 C ATOM 79 CE2 PHE A 6 -2.271 -5.798 -12.714 1.00 24.21 C ATOM 80 CZ PHE A 6 -2.629 -4.735 -11.908 1.00 22.33 C ATOM 0 H PHE A 6 1.169 -5.759 -9.744 1.00 23.52 H new ATOM 0 HA PHE A 6 1.926 -8.509 -10.337 1.00 70.21 H new ATOM 0 HB2 PHE A 6 -0.432 -8.797 -10.795 1.00 30.35 H new ATOM 0 HB3 PHE A 6 -0.259 -7.914 -9.291 1.00 30.35 H new ATOM 0 HD1 PHE A 6 -1.012 -5.631 -9.091 1.00 54.23 H new ATOM 0 HD2 PHE A 6 -1.185 -7.630 -12.850 1.00 1.24 H new ATOM 0 HE1 PHE A 6 -2.451 -3.845 -9.973 1.00 33.31 H new ATOM 0 HE2 PHE A 6 -2.624 -5.846 -13.734 1.00 24.21 H new ATOM 0 HZ PHE A 6 -3.263 -3.952 -12.296 1.00 22.33 H new ATOM 90 N LEU A 7 1.542 -6.212 -12.624 1.00 24.03 N ATOM 91 CA LEU A 7 1.729 -5.909 -14.039 1.00 31.25 C ATOM 92 C LEU A 7 3.209 -5.924 -14.408 1.00 73.01 C ATOM 93 O LEU A 7 3.570 -6.168 -15.560 1.00 0.24 O ATOM 94 CB LEU A 7 1.122 -4.546 -14.373 1.00 14.31 C ATOM 95 CG LEU A 7 0.962 -4.229 -15.860 1.00 54.32 C ATOM 96 CD1 LEU A 7 2.288 -3.784 -16.457 1.00 30.21 C ATOM 97 CD2 LEU A 7 0.417 -5.437 -16.607 1.00 72.15 C ATOM 0 H LEU A 7 1.384 -5.394 -12.035 1.00 24.03 H new ATOM 0 HA LEU A 7 1.221 -6.678 -14.620 1.00 31.25 H new ATOM 0 HB2 LEU A 7 0.142 -4.482 -13.901 1.00 14.31 H new ATOM 0 HB3 LEU A 7 1.744 -3.773 -13.922 1.00 14.31 H new ATOM 0 HG LEU A 7 0.249 -3.411 -15.963 1.00 54.32 H new ATOM 0 HD11 LEU A 7 2.154 -3.563 -17.516 1.00 30.21 H new ATOM 0 HD12 LEU A 7 2.638 -2.890 -15.941 1.00 30.21 H new ATOM 0 HD13 LEU A 7 3.024 -4.580 -16.343 1.00 30.21 H new ATOM 0 HD21 LEU A 7 0.310 -5.193 -17.664 1.00 72.15 H new ATOM 0 HD22 LEU A 7 1.106 -6.275 -16.496 1.00 72.15 H new ATOM 0 HD23 LEU A 7 -0.555 -5.710 -16.197 1.00 72.15 H new ATOM 109 N LYS A 8 4.062 -5.664 -13.423 1.00 53.42 N ATOM 110 CA LYS A 8 5.503 -5.650 -13.642 1.00 62.14 C ATOM 111 C LYS A 8 6.036 -7.065 -13.848 1.00 14.32 C ATOM 112 O LYS A 8 7.223 -7.258 -14.108 1.00 73.30 O ATOM 113 CB LYS A 8 6.214 -4.993 -12.457 1.00 31.42 C ATOM 114 CG LYS A 8 7.708 -4.815 -12.666 1.00 33.21 C ATOM 115 CD LYS A 8 8.260 -3.688 -11.810 1.00 0.30 C ATOM 116 CE LYS A 8 9.538 -3.113 -12.402 1.00 20.32 C ATOM 117 NZ LYS A 8 10.623 -4.131 -12.472 1.00 71.14 N ATOM 0 H LYS A 8 3.780 -5.460 -12.464 1.00 53.42 H new ATOM 0 HA LYS A 8 5.702 -5.071 -14.543 1.00 62.14 H new ATOM 0 HB2 LYS A 8 5.763 -4.019 -12.269 1.00 31.42 H new ATOM 0 HB3 LYS A 8 6.050 -5.598 -11.565 1.00 31.42 H new ATOM 0 HG2 LYS A 8 8.224 -5.744 -12.423 1.00 33.21 H new ATOM 0 HG3 LYS A 8 7.907 -4.606 -13.717 1.00 33.21 H new ATOM 0 HD2 LYS A 8 7.513 -2.899 -11.719 1.00 0.30 H new ATOM 0 HD3 LYS A 8 8.458 -4.057 -10.804 1.00 0.30 H new ATOM 0 HE2 LYS A 8 9.335 -2.729 -13.402 1.00 20.32 H new ATOM 0 HE3 LYS A 8 9.870 -2.269 -11.798 1.00 20.32 H new ATOM 0 HZ1 LYS A 8 11.496 -3.684 -12.817 1.00 71.14 H new ATOM 0 HZ2 LYS A 8 10.788 -4.528 -11.525 1.00 71.14 H new ATOM 0 HZ3 LYS A 8 10.343 -4.892 -13.123 1.00 71.14 H new ATOM 131 N GLN A 9 5.150 -8.048 -13.730 1.00 74.44 N ATOM 132 CA GLN A 9 5.532 -9.445 -13.904 1.00 52.23 C ATOM 133 C GLN A 9 4.533 -10.176 -14.795 1.00 53.31 C ATOM 134 O GLN A 9 4.896 -11.097 -15.526 1.00 11.03 O ATOM 135 CB GLN A 9 5.628 -10.142 -12.546 1.00 72.23 C ATOM 136 CG GLN A 9 4.277 -10.513 -11.956 1.00 71.10 C ATOM 137 CD GLN A 9 4.313 -10.631 -10.445 1.00 73.21 C ATOM 138 OE1 GLN A 9 3.680 -9.849 -9.735 1.00 20.54 O ATOM 139 NE2 GLN A 9 5.055 -11.612 -9.945 1.00 61.11 N ATOM 0 H GLN A 9 4.163 -7.904 -13.515 1.00 74.44 H new ATOM 0 HA GLN A 9 6.508 -9.471 -14.388 1.00 52.23 H new ATOM 0 HB2 GLN A 9 6.229 -11.045 -12.652 1.00 72.23 H new ATOM 0 HB3 GLN A 9 6.153 -9.490 -11.848 1.00 72.23 H new ATOM 0 HG2 GLN A 9 3.542 -9.761 -12.240 1.00 71.10 H new ATOM 0 HG3 GLN A 9 3.946 -11.460 -12.383 1.00 71.10 H new ATOM 0 HE21 GLN A 9 5.563 -12.237 -10.571 1.00 61.11 H new ATOM 0 HE22 GLN A 9 5.117 -11.741 -8.935 1.00 61.11 H new ATOM 148 N ALA A 10 3.273 -9.759 -14.729 1.00 14.34 N ATOM 149 CA ALA A 10 2.221 -10.373 -15.530 1.00 44.22 C ATOM 150 C ALA A 10 2.676 -10.571 -16.972 1.00 54.34 C ATOM 151 O ALA A 10 2.321 -11.559 -17.614 1.00 62.53 O ATOM 152 CB ALA A 10 0.959 -9.525 -15.484 1.00 50.31 C ATOM 0 H ALA A 10 2.956 -8.998 -14.129 1.00 14.34 H new ATOM 0 HA ALA A 10 2.001 -11.353 -15.107 1.00 44.22 H new ATOM 0 HB1 ALA A 10 0.182 -9.996 -16.087 1.00 50.31 H new ATOM 0 HB2 ALA A 10 0.616 -9.439 -14.453 1.00 50.31 H new ATOM 0 HB3 ALA A 10 1.173 -8.532 -15.880 1.00 50.31 H new ATOM 158 N TRP A 11 3.460 -9.625 -17.475 1.00 43.34 N ATOM 159 CA TRP A 11 3.962 -9.696 -18.843 1.00 42.51 C ATOM 160 C TRP A 11 5.373 -10.272 -18.876 1.00 4.31 C ATOM 161 O TRP A 11 5.795 -10.851 -19.877 1.00 73.12 O ATOM 162 CB TRP A 11 3.950 -8.307 -19.485 1.00 74.43 C ATOM 163 CG TRP A 11 2.572 -7.739 -19.644 1.00 50.12 C ATOM 164 CD1 TRP A 11 2.141 -6.508 -19.238 1.00 65.04 C ATOM 165 CD2 TRP A 11 1.445 -8.381 -20.251 1.00 11.43 C ATOM 166 NE1 TRP A 11 0.814 -6.346 -19.556 1.00 45.11 N ATOM 167 CE2 TRP A 11 0.364 -7.480 -20.178 1.00 41.15 C ATOM 168 CE3 TRP A 11 1.244 -9.627 -20.849 1.00 72.15 C ATOM 169 CZ2 TRP A 11 -0.897 -7.789 -20.681 1.00 42.05 C ATOM 170 CZ3 TRP A 11 -0.008 -9.932 -21.348 1.00 33.41 C ATOM 171 CH2 TRP A 11 -1.065 -9.016 -21.262 1.00 74.53 C ATOM 0 H TRP A 11 3.762 -8.800 -16.957 1.00 43.34 H new ATOM 0 HA TRP A 11 3.307 -10.357 -19.410 1.00 42.51 H new ATOM 0 HB2 TRP A 11 4.547 -7.628 -18.877 1.00 74.43 H new ATOM 0 HB3 TRP A 11 4.428 -8.362 -20.463 1.00 74.43 H new ATOM 0 HD1 TRP A 11 2.753 -5.770 -18.740 1.00 65.04 H new ATOM 0 HE1 TRP A 11 0.255 -5.516 -19.360 1.00 45.11 H new ATOM 0 HE3 TRP A 11 2.053 -10.339 -20.920 1.00 72.15 H new ATOM 0 HZ2 TRP A 11 -1.713 -7.085 -20.615 1.00 42.05 H new ATOM 0 HZ3 TRP A 11 -0.175 -10.893 -21.812 1.00 33.41 H new ATOM 0 HH2 TRP A 11 -2.032 -9.284 -21.662 1.00 74.53 H new ATOM 182 N PHE A 12 6.100 -10.109 -17.775 1.00 60.31 N ATOM 183 CA PHE A 12 7.465 -10.613 -17.679 1.00 21.11 C ATOM 184 C PHE A 12 7.557 -11.743 -16.657 1.00 1.40 C ATOM 185 O PHE A 12 7.437 -11.515 -15.453 1.00 31.43 O ATOM 186 CB PHE A 12 8.422 -9.483 -17.295 1.00 25.25 C ATOM 187 CG PHE A 12 7.944 -8.123 -17.715 1.00 12.12 C ATOM 188 CD1 PHE A 12 8.479 -7.500 -18.830 1.00 41.35 C ATOM 189 CD2 PHE A 12 6.959 -7.467 -16.994 1.00 32.32 C ATOM 190 CE1 PHE A 12 8.041 -6.248 -19.220 1.00 74.12 C ATOM 191 CE2 PHE A 12 6.516 -6.216 -17.379 1.00 21.01 C ATOM 192 CZ PHE A 12 7.058 -5.605 -18.493 1.00 24.13 C ATOM 0 H PHE A 12 5.767 -9.632 -16.937 1.00 60.31 H new ATOM 0 HA PHE A 12 7.751 -11.006 -18.655 1.00 21.11 H new ATOM 0 HB2 PHE A 12 8.566 -9.491 -16.215 1.00 25.25 H new ATOM 0 HB3 PHE A 12 9.395 -9.673 -17.747 1.00 25.25 H new ATOM 0 HD1 PHE A 12 9.248 -7.998 -19.402 1.00 41.35 H new ATOM 0 HD2 PHE A 12 6.533 -7.939 -16.121 1.00 32.32 H new ATOM 0 HE1 PHE A 12 8.467 -5.773 -20.092 1.00 74.12 H new ATOM 0 HE2 PHE A 12 5.747 -5.716 -16.809 1.00 21.01 H new ATOM 0 HZ PHE A 12 6.714 -4.627 -18.795 1.00 24.13 H new ATOM 202 N ILE A 13 7.770 -12.959 -17.147 1.00 24.25 N ATOM 203 CA ILE A 13 7.879 -14.124 -16.277 1.00 0.23 C ATOM 204 C ILE A 13 9.085 -14.979 -16.651 1.00 0.21 C ATOM 205 O ILE A 13 9.139 -15.550 -17.740 1.00 2.54 O ATOM 206 CB ILE A 13 6.609 -14.993 -16.338 1.00 50.22 C ATOM 207 CG1 ILE A 13 5.727 -14.563 -17.512 1.00 52.11 C ATOM 208 CG2 ILE A 13 5.840 -14.900 -15.029 1.00 31.12 C ATOM 209 CD1 ILE A 13 4.476 -15.399 -17.666 1.00 33.12 C ATOM 0 H ILE A 13 7.871 -13.164 -18.141 1.00 24.25 H new ATOM 0 HA ILE A 13 8.004 -13.748 -15.261 1.00 0.23 H new ATOM 0 HB ILE A 13 6.904 -16.031 -16.490 1.00 50.22 H new ATOM 0 HG12 ILE A 13 5.443 -13.519 -17.379 1.00 52.11 H new ATOM 0 HG13 ILE A 13 6.308 -14.620 -18.432 1.00 52.11 H new ATOM 0 HG21 ILE A 13 4.945 -15.520 -15.088 1.00 31.12 H new ATOM 0 HG22 ILE A 13 6.470 -15.249 -14.211 1.00 31.12 H new ATOM 0 HG23 ILE A 13 5.553 -13.864 -14.849 1.00 31.12 H new ATOM 0 HD11 ILE A 13 3.899 -15.038 -18.517 1.00 33.12 H new ATOM 0 HD12 ILE A 13 4.752 -16.440 -17.831 1.00 33.12 H new ATOM 0 HD13 ILE A 13 3.873 -15.322 -16.761 1.00 33.12 H new ATOM 221 N GLU A 14 10.049 -15.063 -15.740 1.00 22.54 N ATOM 222 CA GLU A 14 11.254 -15.850 -15.974 1.00 63.23 C ATOM 223 C GLU A 14 10.927 -17.339 -16.047 1.00 55.22 C ATOM 224 O GLU A 14 10.599 -17.963 -15.039 1.00 61.00 O ATOM 225 CB GLU A 14 12.280 -15.596 -14.867 1.00 74.24 C ATOM 226 CG GLU A 14 13.224 -14.443 -15.165 1.00 74.40 C ATOM 227 CD GLU A 14 14.402 -14.861 -16.024 1.00 15.21 C ATOM 228 OE1 GLU A 14 14.290 -14.775 -17.265 1.00 1.51 O ATOM 229 OE2 GLU A 14 15.434 -15.274 -15.456 1.00 0.41 O ATOM 0 H GLU A 14 10.019 -14.596 -14.834 1.00 22.54 H new ATOM 0 HA GLU A 14 11.677 -15.541 -16.930 1.00 63.23 H new ATOM 0 HB2 GLU A 14 11.753 -15.392 -13.935 1.00 74.24 H new ATOM 0 HB3 GLU A 14 12.865 -16.502 -14.710 1.00 74.24 H new ATOM 0 HG2 GLU A 14 12.674 -13.649 -15.671 1.00 74.40 H new ATOM 0 HG3 GLU A 14 13.592 -14.028 -14.227 1.00 74.40 H new ATOM 236 N ASN A 15 11.017 -17.900 -17.248 1.00 71.44 N ATOM 237 CA ASN A 15 10.729 -19.315 -17.454 1.00 61.33 C ATOM 238 C ASN A 15 11.921 -20.026 -18.088 1.00 72.23 C ATOM 239 O ASN A 15 11.767 -20.779 -19.049 1.00 71.13 O ATOM 240 CB ASN A 15 9.492 -19.482 -18.339 1.00 11.01 C ATOM 241 CG ASN A 15 8.230 -18.973 -17.670 1.00 12.04 C ATOM 242 OD1 ASN A 15 7.857 -19.434 -16.591 1.00 12.13 O ATOM 243 ND2 ASN A 15 7.565 -18.017 -18.309 1.00 64.41 N ATOM 0 H ASN A 15 11.287 -17.397 -18.093 1.00 71.44 H new ATOM 0 HA ASN A 15 10.535 -19.766 -16.481 1.00 61.33 H new ATOM 0 HB2 ASN A 15 9.644 -18.947 -19.276 1.00 11.01 H new ATOM 0 HB3 ASN A 15 9.368 -20.535 -18.590 1.00 11.01 H new ATOM 0 HD21 ASN A 15 6.709 -17.636 -17.907 1.00 64.41 H new ATOM 0 HD22 ASN A 15 7.911 -17.664 -19.201 1.00 64.41 H new ATOM 250 N GLU A 16 13.108 -19.782 -17.542 1.00 50.43 N ATOM 251 CA GLU A 16 14.326 -20.399 -18.055 1.00 54.51 C ATOM 252 C GLU A 16 14.627 -21.702 -17.320 1.00 54.50 C ATOM 253 O GLU A 16 15.092 -22.670 -17.919 1.00 63.11 O ATOM 254 CB GLU A 16 15.508 -19.437 -17.917 1.00 21.32 C ATOM 255 CG GLU A 16 16.807 -19.986 -18.482 1.00 45.43 C ATOM 256 CD GLU A 16 18.031 -19.313 -17.891 1.00 10.31 C ATOM 257 OE1 GLU A 16 18.442 -18.259 -18.421 1.00 12.25 O ATOM 258 OE2 GLU A 16 18.578 -19.839 -16.900 1.00 34.54 O ATOM 0 H GLU A 16 13.252 -19.162 -16.745 1.00 50.43 H new ATOM 0 HA GLU A 16 14.172 -20.625 -19.110 1.00 54.51 H new ATOM 0 HB2 GLU A 16 15.267 -18.503 -18.424 1.00 21.32 H new ATOM 0 HB3 GLU A 16 15.651 -19.199 -16.863 1.00 21.32 H new ATOM 0 HG2 GLU A 16 16.858 -21.058 -18.290 1.00 45.43 H new ATOM 0 HG3 GLU A 16 16.812 -19.855 -19.564 1.00 45.43 H new ATOM 265 N GLU A 17 14.357 -21.716 -16.018 1.00 41.33 N ATOM 266 CA GLU A 17 14.600 -22.899 -15.201 1.00 44.24 C ATOM 267 C GLU A 17 13.286 -23.507 -14.720 1.00 64.43 C ATOM 268 O GLU A 17 13.202 -24.024 -13.607 1.00 34.42 O ATOM 269 CB GLU A 17 15.481 -22.545 -14.001 1.00 12.30 C ATOM 270 CG GLU A 17 16.347 -23.697 -13.521 1.00 11.15 C ATOM 271 CD GLU A 17 17.473 -24.021 -14.483 1.00 3.23 C ATOM 272 OE1 GLU A 17 18.405 -24.749 -14.081 1.00 31.12 O ATOM 273 OE2 GLU A 17 17.424 -23.546 -15.637 1.00 34.25 O ATOM 0 H GLU A 17 13.970 -20.922 -15.507 1.00 41.33 H new ATOM 0 HA GLU A 17 15.117 -23.635 -15.817 1.00 44.24 H new ATOM 0 HB2 GLU A 17 16.123 -21.705 -14.267 1.00 12.30 H new ATOM 0 HB3 GLU A 17 14.846 -22.212 -13.180 1.00 12.30 H new ATOM 0 HG2 GLU A 17 16.767 -23.449 -12.546 1.00 11.15 H new ATOM 0 HG3 GLU A 17 15.725 -24.582 -13.384 1.00 11.15 H new ATOM 280 N GLN A 18 12.265 -23.441 -15.568 1.00 51.11 N ATOM 281 CA GLN A 18 10.955 -23.984 -15.229 1.00 72.01 C ATOM 282 C GLN A 18 10.829 -25.432 -15.693 1.00 1.53 C ATOM 283 O GLN A 18 11.100 -25.747 -16.851 1.00 32.33 O ATOM 284 CB GLN A 18 9.849 -23.136 -15.860 1.00 30.11 C ATOM 285 CG GLN A 18 8.447 -23.618 -15.524 1.00 53.42 C ATOM 286 CD GLN A 18 7.958 -23.103 -14.184 1.00 62.34 C ATOM 287 OE1 GLN A 18 8.749 -22.875 -13.268 1.00 52.34 O ATOM 288 NE2 GLN A 18 6.649 -22.918 -14.063 1.00 10.02 N ATOM 0 H GLN A 18 12.320 -23.017 -16.494 1.00 51.11 H new ATOM 0 HA GLN A 18 10.849 -23.958 -14.144 1.00 72.01 H new ATOM 0 HB2 GLN A 18 9.959 -22.104 -15.527 1.00 30.11 H new ATOM 0 HB3 GLN A 18 9.975 -23.137 -16.943 1.00 30.11 H new ATOM 0 HG2 GLN A 18 7.759 -23.296 -16.306 1.00 53.42 H new ATOM 0 HG3 GLN A 18 8.434 -24.708 -15.517 1.00 53.42 H new ATOM 0 HE21 GLN A 18 6.031 -23.120 -14.849 1.00 10.02 H new ATOM 0 HE22 GLN A 18 6.262 -22.574 -13.184 1.00 10.02 H new ATOM 297 N GLU A 19 10.417 -26.306 -14.780 1.00 62.44 N ATOM 298 CA GLU A 19 10.257 -27.721 -15.097 1.00 2.21 C ATOM 299 C GLU A 19 9.293 -27.911 -16.264 1.00 72.41 C ATOM 300 O GLU A 19 8.203 -27.339 -16.283 1.00 33.34 O ATOM 301 CB GLU A 19 9.751 -28.486 -13.873 1.00 31.15 C ATOM 302 CG GLU A 19 8.332 -28.120 -13.470 1.00 3.04 C ATOM 303 CD GLU A 19 8.028 -28.468 -12.026 1.00 32.05 C ATOM 304 OE1 GLU A 19 6.949 -28.073 -11.536 1.00 32.33 O ATOM 305 OE2 GLU A 19 8.868 -29.134 -11.385 1.00 74.34 O ATOM 0 H GLU A 19 10.188 -26.060 -13.817 1.00 62.44 H new ATOM 0 HA GLU A 19 11.231 -28.115 -15.385 1.00 2.21 H new ATOM 0 HB2 GLU A 19 9.797 -29.555 -14.079 1.00 31.15 H new ATOM 0 HB3 GLU A 19 10.419 -28.294 -13.033 1.00 31.15 H new ATOM 0 HG2 GLU A 19 8.179 -27.052 -13.622 1.00 3.04 H new ATOM 0 HG3 GLU A 19 7.628 -28.639 -14.121 1.00 3.04 H new ATOM 312 N TYR A 20 9.703 -28.719 -17.236 1.00 55.53 N ATOM 313 CA TYR A 20 8.877 -28.983 -18.409 1.00 3.11 C ATOM 314 C TYR A 20 9.297 -30.283 -19.089 1.00 1.52 C ATOM 315 O TYR A 20 10.477 -30.500 -19.365 1.00 0.41 O ATOM 316 CB TYR A 20 8.975 -27.821 -19.399 1.00 72.45 C ATOM 317 CG TYR A 20 7.965 -26.724 -19.148 1.00 24.35 C ATOM 318 CD1 TYR A 20 8.370 -25.405 -18.983 1.00 65.23 C ATOM 319 CD2 TYR A 20 6.607 -27.006 -19.073 1.00 21.44 C ATOM 320 CE1 TYR A 20 7.452 -24.399 -18.752 1.00 60.52 C ATOM 321 CE2 TYR A 20 5.682 -26.007 -18.843 1.00 55.14 C ATOM 322 CZ TYR A 20 6.109 -24.705 -18.684 1.00 32.34 C ATOM 323 OH TYR A 20 5.190 -23.707 -18.454 1.00 0.04 O ATOM 0 H TYR A 20 10.601 -29.202 -17.235 1.00 55.53 H new ATOM 0 HA TYR A 20 7.843 -29.084 -18.079 1.00 3.11 H new ATOM 0 HB2 TYR A 20 9.978 -27.397 -19.351 1.00 72.45 H new ATOM 0 HB3 TYR A 20 8.839 -28.204 -20.410 1.00 72.45 H new ATOM 0 HD1 TYR A 20 9.421 -25.162 -19.036 1.00 65.23 H new ATOM 0 HD2 TYR A 20 6.269 -28.024 -19.197 1.00 21.44 H new ATOM 0 HE1 TYR A 20 7.784 -23.379 -18.625 1.00 60.52 H new ATOM 0 HE2 TYR A 20 4.630 -26.244 -18.788 1.00 55.14 H new ATOM 0 HH TYR A 20 4.288 -24.090 -18.436 1.00 0.04 H new ATOM 333 N VAL A 21 8.321 -31.145 -19.357 1.00 3.52 N ATOM 334 CA VAL A 21 8.587 -32.423 -20.006 1.00 43.40 C ATOM 335 C VAL A 21 8.740 -32.252 -21.513 1.00 73.23 C ATOM 336 O VAL A 21 7.925 -31.593 -22.158 1.00 41.51 O ATOM 337 CB VAL A 21 7.464 -33.439 -19.726 1.00 50.33 C ATOM 338 CG1 VAL A 21 7.339 -33.699 -18.233 1.00 21.31 C ATOM 339 CG2 VAL A 21 6.145 -32.946 -20.302 1.00 50.10 C ATOM 0 H VAL A 21 7.339 -30.981 -19.135 1.00 3.52 H new ATOM 0 HA VAL A 21 9.521 -32.802 -19.590 1.00 43.40 H new ATOM 0 HB VAL A 21 7.719 -34.380 -20.214 1.00 50.33 H new ATOM 0 HG11 VAL A 21 6.541 -34.419 -18.055 1.00 21.31 H new ATOM 0 HG12 VAL A 21 8.279 -34.098 -17.853 1.00 21.31 H new ATOM 0 HG13 VAL A 21 7.107 -32.766 -17.719 1.00 21.31 H new ATOM 0 HG21 VAL A 21 5.362 -33.676 -20.095 1.00 50.10 H new ATOM 0 HG22 VAL A 21 5.882 -31.992 -19.844 1.00 50.10 H new ATOM 0 HG23 VAL A 21 6.244 -32.816 -21.380 1.00 50.10 H new ATOM 349 N GLN A 22 9.788 -32.852 -22.068 1.00 41.21 N ATOM 350 CA GLN A 22 10.047 -32.766 -23.500 1.00 41.14 C ATOM 351 C GLN A 22 9.118 -33.693 -24.278 1.00 45.41 C ATOM 352 O GLN A 22 9.040 -34.889 -23.998 1.00 34.24 O ATOM 353 CB GLN A 22 11.505 -33.118 -23.798 1.00 64.35 C ATOM 354 CG GLN A 22 11.857 -33.055 -25.276 1.00 50.20 C ATOM 355 CD GLN A 22 13.296 -33.445 -25.551 1.00 32.21 C ATOM 356 OE1 GLN A 22 13.908 -34.185 -24.781 1.00 23.33 O ATOM 357 NE2 GLN A 22 13.844 -32.948 -26.654 1.00 31.43 N ATOM 0 H GLN A 22 10.471 -33.403 -21.548 1.00 41.21 H new ATOM 0 HA GLN A 22 9.856 -31.741 -23.817 1.00 41.14 H new ATOM 0 HB2 GLN A 22 12.154 -32.436 -23.249 1.00 64.35 H new ATOM 0 HB3 GLN A 22 11.711 -34.122 -23.427 1.00 64.35 H new ATOM 0 HG2 GLN A 22 11.193 -33.717 -25.832 1.00 50.20 H new ATOM 0 HG3 GLN A 22 11.682 -32.044 -25.644 1.00 50.20 H new ATOM 0 HE21 GLN A 22 13.299 -32.338 -27.264 1.00 31.43 H new ATOM 0 HE22 GLN A 22 14.809 -33.176 -26.891 1.00 31.43 H new ATOM 366 N THR A 23 8.415 -33.132 -25.258 1.00 24.24 N ATOM 367 CA THR A 23 7.491 -33.908 -26.075 1.00 51.50 C ATOM 368 C THR A 23 8.138 -34.326 -27.390 1.00 51.45 C ATOM 369 O THR A 23 8.024 -33.629 -28.399 1.00 3.31 O ATOM 370 CB THR A 23 6.206 -33.113 -26.377 1.00 45.05 C ATOM 371 OG1 THR A 23 6.537 -31.860 -26.988 1.00 24.54 O ATOM 372 CG2 THR A 23 5.409 -32.868 -25.105 1.00 64.11 C ATOM 0 H THR A 23 8.468 -32.144 -25.504 1.00 24.24 H new ATOM 0 HA THR A 23 7.233 -34.798 -25.502 1.00 51.50 H new ATOM 0 HB THR A 23 5.595 -33.700 -27.062 1.00 45.05 H new ATOM 0 HG1 THR A 23 7.171 -32.010 -27.720 1.00 24.54 H new ATOM 0 HG21 THR A 23 4.507 -32.305 -25.344 1.00 64.11 H new ATOM 0 HG22 THR A 23 5.133 -33.823 -24.659 1.00 64.11 H new ATOM 0 HG23 THR A 23 6.015 -32.300 -24.400 1.00 64.11 H new ATOM 380 N VAL A 24 8.817 -35.468 -27.374 1.00 33.41 N ATOM 381 CA VAL A 24 9.481 -35.981 -28.567 1.00 14.43 C ATOM 382 C VAL A 24 8.468 -36.336 -29.650 1.00 0.53 C ATOM 383 O VAL A 24 8.724 -36.151 -30.840 1.00 2.23 O ATOM 384 CB VAL A 24 10.330 -37.225 -28.246 1.00 10.23 C ATOM 385 CG1 VAL A 24 9.464 -38.322 -27.645 1.00 5.22 C ATOM 386 CG2 VAL A 24 11.042 -37.720 -29.495 1.00 73.35 C ATOM 0 H VAL A 24 8.922 -36.056 -26.547 1.00 33.41 H new ATOM 0 HA VAL A 24 10.135 -35.188 -28.931 1.00 14.43 H new ATOM 0 HB VAL A 24 11.086 -36.948 -27.511 1.00 10.23 H new ATOM 0 HG11 VAL A 24 10.081 -39.193 -27.425 1.00 5.22 H new ATOM 0 HG12 VAL A 24 9.005 -37.960 -26.725 1.00 5.22 H new ATOM 0 HG13 VAL A 24 8.684 -38.600 -28.354 1.00 5.22 H new ATOM 0 HG21 VAL A 24 11.637 -38.600 -29.250 1.00 73.35 H new ATOM 0 HG22 VAL A 24 10.305 -37.981 -30.255 1.00 73.35 H new ATOM 0 HG23 VAL A 24 11.695 -36.935 -29.877 1.00 73.35 H new ATOM 396 N LYS A 25 7.316 -36.846 -29.230 1.00 35.23 N ATOM 397 CA LYS A 25 6.261 -37.226 -30.163 1.00 24.24 C ATOM 398 C LYS A 25 5.154 -36.178 -30.189 1.00 11.32 C ATOM 399 O LYS A 25 4.878 -35.527 -29.181 1.00 0.24 O ATOM 400 CB LYS A 25 5.679 -38.589 -29.779 1.00 44.41 C ATOM 401 CG LYS A 25 5.176 -39.391 -30.967 1.00 21.15 C ATOM 402 CD LYS A 25 6.244 -40.333 -31.496 1.00 45.11 C ATOM 403 CE LYS A 25 7.073 -39.677 -32.590 1.00 71.33 C ATOM 404 NZ LYS A 25 6.242 -39.310 -33.770 1.00 51.31 N ATOM 0 H LYS A 25 7.088 -37.006 -28.249 1.00 35.23 H new ATOM 0 HA LYS A 25 6.698 -37.292 -31.159 1.00 24.24 H new ATOM 0 HB2 LYS A 25 6.442 -39.167 -29.258 1.00 44.41 H new ATOM 0 HB3 LYS A 25 4.858 -38.440 -29.078 1.00 44.41 H new ATOM 0 HG2 LYS A 25 4.297 -39.964 -30.674 1.00 21.15 H new ATOM 0 HG3 LYS A 25 4.864 -38.711 -31.760 1.00 21.15 H new ATOM 0 HD2 LYS A 25 6.896 -40.641 -30.679 1.00 45.11 H new ATOM 0 HD3 LYS A 25 5.774 -41.236 -31.886 1.00 45.11 H new ATOM 0 HE2 LYS A 25 7.556 -38.784 -32.194 1.00 71.33 H new ATOM 0 HE3 LYS A 25 7.866 -40.356 -32.902 1.00 71.33 H new ATOM 0 HZ1 LYS A 25 6.828 -39.337 -34.629 1.00 51.31 H new ATOM 0 HZ2 LYS A 25 5.456 -39.985 -33.865 1.00 51.31 H new ATOM 0 HZ3 LYS A 25 5.861 -38.351 -33.641 1.00 51.31 H new TER 418 LYS A 25