USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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+ -119:sc= 0.101 (180deg=0) USER MOD Single : A 2 MET CE :methyl 155:sc= -0.0977 (180deg=-0.524) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.343 K(o=-0.34,f=-1.5) USER MOD Single : A 18 GLN : amide:sc= -0.0605 K(o=-0.061,f=-1.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 29:sc= 0.509 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.267 4.417 -3.765 1.00 54.22 N ATOM 2 CA ALA A 1 -0.685 4.332 -5.099 1.00 1.14 C ATOM 3 C ALA A 1 -1.101 3.043 -5.798 1.00 74.23 C ATOM 4 O ALA A 1 -1.775 2.197 -5.211 1.00 24.51 O ATOM 5 CB ALA A 1 0.832 4.425 -5.019 1.00 13.31 C ATOM 0 H1 ALA A 1 -1.880 5.255 -3.706 1.00 54.22 H new ATOM 0 H2 ALA A 1 -1.829 3.563 -3.577 1.00 54.22 H new ATOM 0 H3 ALA A 1 -0.507 4.494 -3.059 1.00 54.22 H new ATOM 0 HA ALA A 1 -1.060 5.170 -5.686 1.00 1.14 H new ATOM 0 HB1 ALA A 1 1.254 4.360 -6.022 1.00 13.31 H new ATOM 0 HB2 ALA A 1 1.115 5.376 -4.567 1.00 13.31 H new ATOM 0 HB3 ALA A 1 1.215 3.606 -4.411 1.00 13.31 H new ATOM 11 N MET A 2 -0.697 2.901 -7.056 1.00 73.44 N ATOM 12 CA MET A 2 -1.029 1.713 -7.836 1.00 0.44 C ATOM 13 C MET A 2 0.219 0.885 -8.123 1.00 5.32 C ATOM 14 O MET A 2 1.118 1.326 -8.840 1.00 55.22 O ATOM 15 CB MET A 2 -1.704 2.112 -9.149 1.00 73.34 C ATOM 16 CG MET A 2 -2.797 3.154 -8.979 1.00 53.31 C ATOM 17 SD MET A 2 -4.069 3.041 -10.252 1.00 52.41 S ATOM 18 CE MET A 2 -4.863 1.500 -9.802 1.00 10.22 C ATOM 0 H MET A 2 -0.140 3.593 -7.557 1.00 73.44 H new ATOM 0 HA MET A 2 -1.719 1.105 -7.251 1.00 0.44 H new ATOM 0 HB2 MET A 2 -0.949 2.498 -9.833 1.00 73.34 H new ATOM 0 HB3 MET A 2 -2.130 1.223 -9.614 1.00 73.34 H new ATOM 0 HG2 MET A 2 -3.258 3.034 -7.999 1.00 53.31 H new ATOM 0 HG3 MET A 2 -2.352 4.149 -9.003 1.00 53.31 H new ATOM 0 HE1 MET A 2 -5.889 1.499 -10.169 1.00 10.22 H new ATOM 0 HE2 MET A 2 -4.318 0.667 -10.246 1.00 10.22 H new ATOM 0 HE3 MET A 2 -4.866 1.395 -8.717 1.00 10.22 H new ATOM 28 N VAL A 3 0.270 -0.317 -7.558 1.00 13.12 N ATOM 29 CA VAL A 3 1.408 -1.207 -7.754 1.00 51.20 C ATOM 30 C VAL A 3 1.202 -2.102 -8.971 1.00 45.41 C ATOM 31 O VAL A 3 0.077 -2.485 -9.290 1.00 11.22 O ATOM 32 CB VAL A 3 1.649 -2.090 -6.516 1.00 24.52 C ATOM 33 CG1 VAL A 3 1.932 -1.231 -5.293 1.00 41.01 C ATOM 34 CG2 VAL A 3 0.457 -3.003 -6.272 1.00 52.21 C ATOM 0 H VAL A 3 -0.464 -0.697 -6.960 1.00 13.12 H new ATOM 0 HA VAL A 3 2.281 -0.574 -7.915 1.00 51.20 H new ATOM 0 HB VAL A 3 2.523 -2.714 -6.702 1.00 24.52 H new ATOM 0 HG11 VAL A 3 2.100 -1.873 -4.428 1.00 41.01 H new ATOM 0 HG12 VAL A 3 2.820 -0.624 -5.472 1.00 41.01 H new ATOM 0 HG13 VAL A 3 1.080 -0.579 -5.101 1.00 41.01 H new ATOM 0 HG21 VAL A 3 0.645 -3.620 -5.393 1.00 52.21 H new ATOM 0 HG22 VAL A 3 -0.436 -2.400 -6.108 1.00 52.21 H new ATOM 0 HG23 VAL A 3 0.306 -3.645 -7.140 1.00 52.21 H new ATOM 44 N SER A 4 2.298 -2.432 -9.648 1.00 11.42 N ATOM 45 CA SER A 4 2.238 -3.279 -10.833 1.00 21.32 C ATOM 46 C SER A 4 3.054 -4.553 -10.632 1.00 10.44 C ATOM 47 O SER A 4 3.908 -4.891 -11.450 1.00 51.55 O ATOM 48 CB SER A 4 2.752 -2.519 -12.056 1.00 43.55 C ATOM 49 OG SER A 4 3.809 -1.642 -11.705 1.00 60.11 O ATOM 0 H SER A 4 3.238 -2.125 -9.396 1.00 11.42 H new ATOM 0 HA SER A 4 1.197 -3.557 -10.998 1.00 21.32 H new ATOM 0 HB2 SER A 4 3.098 -3.227 -12.809 1.00 43.55 H new ATOM 0 HB3 SER A 4 1.937 -1.950 -12.504 1.00 43.55 H new ATOM 0 HG SER A 4 4.121 -1.169 -12.505 1.00 60.11 H new ATOM 55 N GLU A 5 2.784 -5.254 -9.535 1.00 75.33 N ATOM 56 CA GLU A 5 3.493 -6.490 -9.226 1.00 0.03 C ATOM 57 C GLU A 5 3.134 -7.588 -10.223 1.00 2.11 C ATOM 58 O GLU A 5 3.971 -8.418 -10.577 1.00 24.31 O ATOM 59 CB GLU A 5 3.165 -6.950 -7.804 1.00 33.12 C ATOM 60 CG GLU A 5 1.692 -7.257 -7.588 1.00 64.11 C ATOM 61 CD GLU A 5 1.385 -7.667 -6.161 1.00 71.40 C ATOM 62 OE1 GLU A 5 2.324 -7.698 -5.338 1.00 32.40 O ATOM 63 OE2 GLU A 5 0.207 -7.958 -5.867 1.00 54.33 O ATOM 0 H GLU A 5 2.080 -4.987 -8.846 1.00 75.33 H new ATOM 0 HA GLU A 5 4.563 -6.293 -9.299 1.00 0.03 H new ATOM 0 HB2 GLU A 5 3.750 -7.840 -7.575 1.00 33.12 H new ATOM 0 HB3 GLU A 5 3.473 -6.176 -7.101 1.00 33.12 H new ATOM 0 HG2 GLU A 5 1.100 -6.379 -7.845 1.00 64.11 H new ATOM 0 HG3 GLU A 5 1.388 -8.055 -8.265 1.00 64.11 H new ATOM 70 N PHE A 6 1.883 -7.586 -10.672 1.00 4.43 N ATOM 71 CA PHE A 6 1.412 -8.582 -11.627 1.00 0.32 C ATOM 72 C PHE A 6 1.746 -8.165 -13.056 1.00 74.13 C ATOM 73 O PHE A 6 1.983 -9.009 -13.922 1.00 1.22 O ATOM 74 CB PHE A 6 -0.098 -8.784 -11.482 1.00 23.14 C ATOM 75 CG PHE A 6 -0.902 -7.566 -11.834 1.00 54.20 C ATOM 76 CD1 PHE A 6 -1.241 -6.638 -10.862 1.00 45.34 C ATOM 77 CD2 PHE A 6 -1.321 -7.349 -13.137 1.00 32.01 C ATOM 78 CE1 PHE A 6 -1.981 -5.515 -11.183 1.00 64.34 C ATOM 79 CE2 PHE A 6 -2.061 -6.228 -13.464 1.00 31.42 C ATOM 80 CZ PHE A 6 -2.392 -5.311 -12.486 1.00 33.13 C ATOM 0 H PHE A 6 1.177 -6.906 -10.390 1.00 4.43 H new ATOM 0 HA PHE A 6 1.919 -9.523 -11.414 1.00 0.32 H new ATOM 0 HB2 PHE A 6 -0.409 -9.611 -12.120 1.00 23.14 H new ATOM 0 HB3 PHE A 6 -0.321 -9.072 -10.455 1.00 23.14 H new ATOM 0 HD1 PHE A 6 -0.923 -6.794 -9.842 1.00 45.34 H new ATOM 0 HD2 PHE A 6 -1.067 -8.064 -13.906 1.00 32.01 H new ATOM 0 HE1 PHE A 6 -2.237 -4.799 -10.416 1.00 64.34 H new ATOM 0 HE2 PHE A 6 -2.380 -6.070 -14.484 1.00 31.42 H new ATOM 0 HZ PHE A 6 -2.971 -4.436 -12.739 1.00 33.13 H new ATOM 90 N LEU A 7 1.761 -6.859 -13.297 1.00 11.31 N ATOM 91 CA LEU A 7 2.065 -6.328 -14.622 1.00 34.35 C ATOM 92 C LEU A 7 3.569 -6.317 -14.872 1.00 2.34 C ATOM 93 O LEU A 7 4.020 -6.367 -16.016 1.00 50.12 O ATOM 94 CB LEU A 7 1.501 -4.914 -14.768 1.00 11.34 C ATOM 95 CG LEU A 7 1.462 -4.350 -16.188 1.00 62.04 C ATOM 96 CD1 LEU A 7 2.836 -3.843 -16.599 1.00 12.40 C ATOM 97 CD2 LEU A 7 0.967 -5.405 -17.167 1.00 53.43 C ATOM 0 H LEU A 7 1.566 -6.148 -12.592 1.00 11.31 H new ATOM 0 HA LEU A 7 1.597 -6.977 -15.363 1.00 34.35 H new ATOM 0 HB2 LEU A 7 0.487 -4.906 -14.367 1.00 11.34 H new ATOM 0 HB3 LEU A 7 2.094 -4.242 -14.148 1.00 11.34 H new ATOM 0 HG LEU A 7 0.767 -3.511 -16.206 1.00 62.04 H new ATOM 0 HD11 LEU A 7 2.789 -3.445 -17.613 1.00 12.40 H new ATOM 0 HD12 LEU A 7 3.153 -3.056 -15.915 1.00 12.40 H new ATOM 0 HD13 LEU A 7 3.552 -4.664 -16.564 1.00 12.40 H new ATOM 0 HD21 LEU A 7 0.946 -4.986 -18.173 1.00 53.43 H new ATOM 0 HD22 LEU A 7 1.637 -6.264 -17.146 1.00 53.43 H new ATOM 0 HD23 LEU A 7 -0.037 -5.721 -16.884 1.00 53.43 H new ATOM 109 N LYS A 8 4.342 -6.252 -13.793 1.00 25.20 N ATOM 110 CA LYS A 8 5.797 -6.238 -13.893 1.00 40.35 C ATOM 111 C LYS A 8 6.328 -7.609 -14.298 1.00 61.22 C ATOM 112 O LYS A 8 7.530 -7.785 -14.494 1.00 22.41 O ATOM 113 CB LYS A 8 6.417 -5.812 -12.560 1.00 73.24 C ATOM 114 CG LYS A 8 6.575 -4.309 -12.416 1.00 11.53 C ATOM 115 CD LYS A 8 7.683 -3.776 -13.309 1.00 12.12 C ATOM 116 CE LYS A 8 9.038 -3.853 -12.622 1.00 71.54 C ATOM 117 NZ LYS A 8 10.103 -3.184 -13.420 1.00 32.42 N ATOM 0 H LYS A 8 3.985 -6.208 -12.839 1.00 25.20 H new ATOM 0 HA LYS A 8 6.076 -5.518 -14.663 1.00 40.35 H new ATOM 0 HB2 LYS A 8 5.796 -6.183 -11.745 1.00 73.24 H new ATOM 0 HB3 LYS A 8 7.394 -6.283 -12.456 1.00 73.24 H new ATOM 0 HG2 LYS A 8 5.635 -3.818 -12.668 1.00 11.53 H new ATOM 0 HG3 LYS A 8 6.794 -4.063 -11.377 1.00 11.53 H new ATOM 0 HD2 LYS A 8 7.711 -4.348 -14.236 1.00 12.12 H new ATOM 0 HD3 LYS A 8 7.469 -2.742 -13.579 1.00 12.12 H new ATOM 0 HE2 LYS A 8 8.974 -3.387 -11.639 1.00 71.54 H new ATOM 0 HE3 LYS A 8 9.306 -4.898 -12.463 1.00 71.54 H new ATOM 0 HZ1 LYS A 8 11.011 -3.258 -12.918 1.00 32.42 H new ATOM 0 HZ2 LYS A 8 10.182 -3.645 -14.349 1.00 32.42 H new ATOM 0 HZ3 LYS A 8 9.861 -2.181 -13.551 1.00 32.42 H new ATOM 131 N GLN A 9 5.424 -8.576 -14.423 1.00 2.50 N ATOM 132 CA GLN A 9 5.803 -9.931 -14.805 1.00 42.45 C ATOM 133 C GLN A 9 4.869 -10.474 -15.881 1.00 74.21 C ATOM 134 O GLN A 9 5.277 -11.266 -16.730 1.00 44.30 O ATOM 135 CB GLN A 9 5.785 -10.852 -13.584 1.00 41.34 C ATOM 136 CG GLN A 9 4.388 -11.282 -13.167 1.00 50.05 C ATOM 137 CD GLN A 9 4.303 -11.642 -11.697 1.00 75.14 C ATOM 138 OE1 GLN A 9 3.622 -10.971 -10.921 1.00 31.53 O ATOM 139 NE2 GLN A 9 4.994 -12.706 -11.307 1.00 65.11 N ATOM 0 H GLN A 9 4.425 -8.446 -14.265 1.00 2.50 H new ATOM 0 HA GLN A 9 6.814 -9.898 -15.211 1.00 42.45 H new ATOM 0 HB2 GLN A 9 6.380 -11.739 -13.800 1.00 41.34 H new ATOM 0 HB3 GLN A 9 6.264 -10.343 -12.748 1.00 41.34 H new ATOM 0 HG2 GLN A 9 3.685 -10.477 -13.381 1.00 50.05 H new ATOM 0 HG3 GLN A 9 4.082 -12.140 -13.766 1.00 50.05 H new ATOM 0 HE21 GLN A 9 5.545 -13.233 -11.985 1.00 65.11 H new ATOM 0 HE22 GLN A 9 4.974 -12.997 -10.330 1.00 65.11 H new ATOM 148 N ALA A 10 3.612 -10.044 -15.838 1.00 72.04 N ATOM 149 CA ALA A 10 2.620 -10.486 -16.810 1.00 74.43 C ATOM 150 C ALA A 10 3.184 -10.450 -18.226 1.00 62.44 C ATOM 151 O ALA A 10 2.870 -11.308 -19.052 1.00 25.34 O ATOM 152 CB ALA A 10 1.369 -9.625 -16.717 1.00 33.33 C ATOM 0 H ALA A 10 3.257 -9.390 -15.140 1.00 72.04 H new ATOM 0 HA ALA A 10 2.356 -11.518 -16.578 1.00 74.43 H new ATOM 0 HB1 ALA A 10 0.637 -9.967 -17.449 1.00 33.33 H new ATOM 0 HB2 ALA A 10 0.946 -9.705 -15.716 1.00 33.33 H new ATOM 0 HB3 ALA A 10 1.627 -8.586 -16.920 1.00 33.33 H new ATOM 158 N TRP A 11 4.017 -9.453 -18.501 1.00 11.12 N ATOM 159 CA TRP A 11 4.625 -9.305 -19.819 1.00 35.44 C ATOM 160 C TRP A 11 6.027 -9.902 -19.841 1.00 62.51 C ATOM 161 O TRP A 11 6.518 -10.320 -20.890 1.00 41.44 O ATOM 162 CB TRP A 11 4.679 -7.829 -20.215 1.00 73.25 C ATOM 163 CG TRP A 11 3.325 -7.208 -20.380 1.00 74.31 C ATOM 164 CD1 TRP A 11 2.877 -6.053 -19.805 1.00 63.02 C ATOM 165 CD2 TRP A 11 2.242 -7.711 -21.171 1.00 12.24 C ATOM 166 NE1 TRP A 11 1.582 -5.807 -20.191 1.00 34.12 N ATOM 167 CE2 TRP A 11 1.169 -6.809 -21.029 1.00 41.21 C ATOM 168 CE3 TRP A 11 2.075 -8.833 -21.986 1.00 34.42 C ATOM 169 CZ2 TRP A 11 -0.052 -6.998 -21.672 1.00 5.42 C ATOM 170 CZ3 TRP A 11 0.862 -9.020 -22.623 1.00 4.53 C ATOM 171 CH2 TRP A 11 -0.188 -8.105 -22.464 1.00 25.34 C ATOM 0 H TRP A 11 4.287 -8.735 -17.829 1.00 11.12 H new ATOM 0 HA TRP A 11 4.010 -9.844 -20.539 1.00 35.44 H new ATOM 0 HB2 TRP A 11 5.234 -7.277 -19.457 1.00 73.25 H new ATOM 0 HB3 TRP A 11 5.232 -7.731 -21.149 1.00 73.25 H new ATOM 0 HD1 TRP A 11 3.456 -5.425 -19.144 1.00 63.02 H new ATOM 0 HE1 TRP A 11 1.019 -5.008 -19.901 1.00 34.12 H new ATOM 0 HE3 TRP A 11 2.879 -9.542 -22.116 1.00 34.42 H new ATOM 0 HZ2 TRP A 11 -0.863 -6.295 -21.550 1.00 5.42 H new ATOM 0 HZ3 TRP A 11 0.721 -9.885 -23.254 1.00 4.53 H new ATOM 0 HH2 TRP A 11 -1.123 -8.277 -22.977 1.00 25.34 H new ATOM 182 N PHE A 12 6.668 -9.941 -18.678 1.00 2.24 N ATOM 183 CA PHE A 12 8.016 -10.487 -18.565 1.00 13.33 C ATOM 184 C PHE A 12 8.014 -11.775 -17.746 1.00 50.44 C ATOM 185 O PHE A 12 7.801 -11.752 -16.534 1.00 13.41 O ATOM 186 CB PHE A 12 8.952 -9.462 -17.921 1.00 52.43 C ATOM 187 CG PHE A 12 8.523 -8.039 -18.139 1.00 42.43 C ATOM 188 CD1 PHE A 12 9.149 -7.251 -19.092 1.00 3.34 C ATOM 189 CD2 PHE A 12 7.495 -7.489 -17.391 1.00 54.23 C ATOM 190 CE1 PHE A 12 8.757 -5.941 -19.295 1.00 1.00 C ATOM 191 CE2 PHE A 12 7.098 -6.180 -17.591 1.00 12.04 C ATOM 192 CZ PHE A 12 7.731 -5.405 -18.543 1.00 14.24 C ATOM 0 H PHE A 12 6.276 -9.601 -17.800 1.00 2.24 H new ATOM 0 HA PHE A 12 8.374 -10.716 -19.569 1.00 13.33 H new ATOM 0 HB2 PHE A 12 9.009 -9.656 -16.850 1.00 52.43 H new ATOM 0 HB3 PHE A 12 9.956 -9.596 -18.323 1.00 52.43 H new ATOM 0 HD1 PHE A 12 9.952 -7.665 -19.683 1.00 3.34 H new ATOM 0 HD2 PHE A 12 6.998 -8.089 -16.643 1.00 54.23 H new ATOM 0 HE1 PHE A 12 9.253 -5.338 -20.041 1.00 1.00 H new ATOM 0 HE2 PHE A 12 6.293 -5.764 -17.003 1.00 12.04 H new ATOM 0 HZ PHE A 12 7.424 -4.381 -18.699 1.00 14.24 H new ATOM 202 N ILE A 13 8.252 -12.896 -18.418 1.00 44.35 N ATOM 203 CA ILE A 13 8.279 -14.193 -17.754 1.00 50.13 C ATOM 204 C ILE A 13 9.501 -15.001 -18.176 1.00 24.33 C ATOM 205 O ILE A 13 9.621 -15.406 -19.332 1.00 3.15 O ATOM 206 CB ILE A 13 7.008 -15.008 -18.060 1.00 4.12 C ATOM 207 CG1 ILE A 13 6.224 -14.361 -19.204 1.00 22.44 C ATOM 208 CG2 ILE A 13 6.141 -15.124 -16.815 1.00 44.30 C ATOM 209 CD1 ILE A 13 4.979 -15.128 -19.591 1.00 52.42 C ATOM 0 H ILE A 13 8.429 -12.932 -19.422 1.00 44.35 H new ATOM 0 HA ILE A 13 8.327 -13.998 -16.683 1.00 50.13 H new ATOM 0 HB ILE A 13 7.303 -16.011 -18.369 1.00 4.12 H new ATOM 0 HG12 ILE A 13 5.942 -13.349 -18.914 1.00 22.44 H new ATOM 0 HG13 ILE A 13 6.873 -14.274 -20.075 1.00 22.44 H new ATOM 0 HG21 ILE A 13 5.247 -15.702 -17.047 1.00 44.30 H new ATOM 0 HG22 ILE A 13 6.702 -15.624 -16.026 1.00 44.30 H new ATOM 0 HG23 ILE A 13 5.852 -14.128 -16.479 1.00 44.30 H new ATOM 0 HD11 ILE A 13 4.473 -14.612 -20.407 1.00 52.42 H new ATOM 0 HD12 ILE A 13 5.255 -16.132 -19.912 1.00 52.42 H new ATOM 0 HD13 ILE A 13 4.310 -15.193 -18.733 1.00 52.42 H new ATOM 221 N GLU A 14 10.405 -15.234 -17.229 1.00 44.01 N ATOM 222 CA GLU A 14 11.618 -15.995 -17.503 1.00 24.52 C ATOM 223 C GLU A 14 11.303 -17.479 -17.673 1.00 11.21 C ATOM 224 O GLU A 14 10.617 -18.077 -16.845 1.00 24.10 O ATOM 225 CB GLU A 14 12.633 -15.805 -16.373 1.00 54.21 C ATOM 226 CG GLU A 14 12.181 -16.388 -15.045 1.00 31.03 C ATOM 227 CD GLU A 14 12.940 -15.811 -13.866 1.00 11.42 C ATOM 228 OE1 GLU A 14 12.501 -16.025 -12.716 1.00 64.22 O ATOM 229 OE2 GLU A 14 13.971 -15.144 -14.092 1.00 64.43 O ATOM 0 H GLU A 14 10.320 -14.907 -16.267 1.00 44.01 H new ATOM 0 HA GLU A 14 12.047 -15.623 -18.433 1.00 24.52 H new ATOM 0 HB2 GLU A 14 13.576 -16.269 -16.662 1.00 54.21 H new ATOM 0 HB3 GLU A 14 12.827 -14.740 -16.246 1.00 54.21 H new ATOM 0 HG2 GLU A 14 11.115 -16.200 -14.914 1.00 31.03 H new ATOM 0 HG3 GLU A 14 12.314 -17.470 -15.063 1.00 31.03 H new ATOM 236 N ASN A 15 11.808 -18.065 -18.753 1.00 63.13 N ATOM 237 CA ASN A 15 11.580 -19.478 -19.034 1.00 11.04 C ATOM 238 C ASN A 15 12.902 -20.217 -19.215 1.00 61.24 C ATOM 239 O ASN A 15 13.023 -21.089 -20.075 1.00 63.02 O ATOM 240 CB ASN A 15 10.717 -19.638 -20.287 1.00 11.41 C ATOM 241 CG ASN A 15 9.647 -18.568 -20.392 1.00 42.14 C ATOM 242 OD1 ASN A 15 9.042 -18.179 -19.393 1.00 72.05 O ATOM 243 ND2 ASN A 15 9.409 -18.087 -21.607 1.00 45.12 N ATOM 0 H ASN A 15 12.378 -17.584 -19.448 1.00 63.13 H new ATOM 0 HA ASN A 15 11.056 -19.912 -18.183 1.00 11.04 H new ATOM 0 HB2 ASN A 15 11.354 -19.599 -21.171 1.00 11.41 H new ATOM 0 HB3 ASN A 15 10.245 -20.620 -20.277 1.00 11.41 H new ATOM 0 HD21 ASN A 15 8.700 -17.366 -21.740 1.00 45.12 H new ATOM 0 HD22 ASN A 15 9.935 -18.439 -22.407 1.00 45.12 H new ATOM 250 N GLU A 16 13.889 -19.862 -18.399 1.00 65.12 N ATOM 251 CA GLU A 16 15.203 -20.492 -18.471 1.00 34.13 C ATOM 252 C GLU A 16 15.319 -21.625 -17.455 1.00 14.11 C ATOM 253 O GLU A 16 15.878 -22.681 -17.749 1.00 42.51 O ATOM 254 CB GLU A 16 16.303 -19.458 -18.225 1.00 41.33 C ATOM 255 CG GLU A 16 17.681 -19.919 -18.668 1.00 45.33 C ATOM 256 CD GLU A 16 18.366 -20.789 -17.633 1.00 22.42 C ATOM 257 OE1 GLU A 16 18.445 -22.017 -17.849 1.00 51.13 O ATOM 258 OE2 GLU A 16 18.823 -20.244 -16.606 1.00 73.24 O ATOM 0 H GLU A 16 13.804 -19.142 -17.681 1.00 65.12 H new ATOM 0 HA GLU A 16 15.323 -20.909 -19.471 1.00 34.13 H new ATOM 0 HB2 GLU A 16 16.050 -18.538 -18.752 1.00 41.33 H new ATOM 0 HB3 GLU A 16 16.334 -19.218 -17.162 1.00 41.33 H new ATOM 0 HG2 GLU A 16 17.591 -20.474 -19.602 1.00 45.33 H new ATOM 0 HG3 GLU A 16 18.303 -19.048 -18.874 1.00 45.33 H new ATOM 265 N GLU A 17 14.786 -21.396 -16.259 1.00 30.15 N ATOM 266 CA GLU A 17 14.831 -22.397 -15.199 1.00 2.21 C ATOM 267 C GLU A 17 13.429 -22.894 -14.859 1.00 52.54 C ATOM 268 O GLU A 17 13.125 -23.181 -13.702 1.00 62.41 O ATOM 269 CB GLU A 17 15.496 -21.818 -13.948 1.00 52.22 C ATOM 270 CG GLU A 17 16.193 -22.861 -13.091 1.00 44.23 C ATOM 271 CD GLU A 17 17.352 -22.286 -12.300 1.00 14.45 C ATOM 272 OE1 GLU A 17 18.223 -23.070 -11.870 1.00 22.13 O ATOM 273 OE2 GLU A 17 17.387 -21.052 -12.109 1.00 75.04 O ATOM 0 H GLU A 17 14.318 -20.527 -16.000 1.00 30.15 H new ATOM 0 HA GLU A 17 15.420 -23.241 -15.557 1.00 2.21 H new ATOM 0 HB2 GLU A 17 16.222 -21.063 -14.249 1.00 52.22 H new ATOM 0 HB3 GLU A 17 14.741 -21.312 -13.347 1.00 52.22 H new ATOM 0 HG2 GLU A 17 15.472 -23.302 -12.403 1.00 44.23 H new ATOM 0 HG3 GLU A 17 16.557 -23.666 -13.729 1.00 44.23 H new ATOM 280 N GLN A 18 12.579 -22.990 -15.877 1.00 22.21 N ATOM 281 CA GLN A 18 11.209 -23.451 -15.686 1.00 51.42 C ATOM 282 C GLN A 18 11.156 -24.971 -15.574 1.00 10.41 C ATOM 283 O GLN A 18 11.788 -25.682 -16.354 1.00 51.22 O ATOM 284 CB GLN A 18 10.325 -22.982 -16.844 1.00 3.35 C ATOM 285 CG GLN A 18 9.035 -22.316 -16.393 1.00 20.21 C ATOM 286 CD GLN A 18 8.053 -22.116 -17.531 1.00 4.24 C ATOM 287 OE1 GLN A 18 8.148 -22.769 -18.570 1.00 22.31 O ATOM 288 NE2 GLN A 18 7.103 -21.209 -17.340 1.00 13.42 N ATOM 0 H GLN A 18 12.815 -22.755 -16.841 1.00 22.21 H new ATOM 0 HA GLN A 18 10.835 -23.024 -14.756 1.00 51.42 H new ATOM 0 HB2 GLN A 18 10.889 -22.282 -17.461 1.00 3.35 H new ATOM 0 HB3 GLN A 18 10.082 -23.838 -17.474 1.00 3.35 H new ATOM 0 HG2 GLN A 18 8.568 -22.924 -15.618 1.00 20.21 H new ATOM 0 HG3 GLN A 18 9.267 -21.350 -15.944 1.00 20.21 H new ATOM 0 HE21 GLN A 18 7.062 -20.691 -16.463 1.00 13.42 H new ATOM 0 HE22 GLN A 18 6.414 -21.030 -18.071 1.00 13.42 H new ATOM 297 N GLU A 19 10.398 -25.461 -14.598 1.00 22.01 N ATOM 298 CA GLU A 19 10.265 -26.897 -14.384 1.00 34.23 C ATOM 299 C GLU A 19 9.192 -27.486 -15.295 1.00 52.25 C ATOM 300 O GLU A 19 8.011 -27.156 -15.176 1.00 65.53 O ATOM 301 CB GLU A 19 9.922 -27.187 -12.921 1.00 73.40 C ATOM 302 CG GLU A 19 10.854 -26.509 -11.931 1.00 72.12 C ATOM 303 CD GLU A 19 12.316 -26.787 -12.222 1.00 52.21 C ATOM 304 OE1 GLU A 19 13.120 -25.833 -12.178 1.00 5.52 O ATOM 305 OE2 GLU A 19 12.655 -27.957 -12.494 1.00 64.11 O ATOM 0 H GLU A 19 9.867 -24.885 -13.944 1.00 22.01 H new ATOM 0 HA GLU A 19 11.219 -27.364 -14.626 1.00 34.23 H new ATOM 0 HB2 GLU A 19 8.900 -26.863 -12.725 1.00 73.40 H new ATOM 0 HB3 GLU A 19 9.952 -28.264 -12.756 1.00 73.40 H new ATOM 0 HG2 GLU A 19 10.681 -25.433 -11.953 1.00 72.12 H new ATOM 0 HG3 GLU A 19 10.617 -26.849 -10.923 1.00 72.12 H new ATOM 312 N TYR A 20 9.611 -28.357 -16.206 1.00 20.51 N ATOM 313 CA TYR A 20 8.688 -28.990 -17.140 1.00 72.23 C ATOM 314 C TYR A 20 9.299 -30.253 -17.739 1.00 61.14 C ATOM 315 O TYR A 20 10.496 -30.303 -18.024 1.00 52.13 O ATOM 316 CB TYR A 20 8.310 -28.014 -18.256 1.00 71.40 C ATOM 317 CG TYR A 20 7.098 -27.169 -17.936 1.00 73.03 C ATOM 318 CD1 TYR A 20 5.827 -27.730 -17.892 1.00 24.34 C ATOM 319 CD2 TYR A 20 7.222 -25.809 -17.680 1.00 23.31 C ATOM 320 CE1 TYR A 20 4.717 -26.962 -17.601 1.00 12.14 C ATOM 321 CE2 TYR A 20 6.118 -25.034 -17.387 1.00 14.54 C ATOM 322 CZ TYR A 20 4.867 -25.614 -17.348 1.00 61.34 C ATOM 323 OH TYR A 20 3.764 -24.845 -17.058 1.00 51.40 O ATOM 0 H TYR A 20 10.584 -28.641 -16.318 1.00 20.51 H new ATOM 0 HA TYR A 20 7.789 -29.269 -16.590 1.00 72.23 H new ATOM 0 HB2 TYR A 20 9.157 -27.358 -18.456 1.00 71.40 H new ATOM 0 HB3 TYR A 20 8.119 -28.576 -19.170 1.00 71.40 H new ATOM 0 HD1 TYR A 20 5.706 -28.785 -18.089 1.00 24.34 H new ATOM 0 HD2 TYR A 20 8.199 -25.350 -17.711 1.00 23.31 H new ATOM 0 HE1 TYR A 20 3.737 -27.414 -17.572 1.00 12.14 H new ATOM 0 HE2 TYR A 20 6.233 -23.979 -17.189 1.00 14.54 H new ATOM 0 HH TYR A 20 4.043 -23.918 -16.904 1.00 51.40 H new ATOM 333 N VAL A 21 8.468 -31.273 -17.929 1.00 13.14 N ATOM 334 CA VAL A 21 8.924 -32.536 -18.495 1.00 60.33 C ATOM 335 C VAL A 21 8.829 -32.522 -20.017 1.00 20.22 C ATOM 336 O VAL A 21 7.911 -31.931 -20.585 1.00 64.12 O ATOM 337 CB VAL A 21 8.106 -33.723 -17.952 1.00 25.12 C ATOM 338 CG1 VAL A 21 8.371 -33.919 -16.467 1.00 5.22 C ATOM 339 CG2 VAL A 21 6.623 -33.512 -18.214 1.00 11.13 C ATOM 0 H VAL A 21 7.475 -31.249 -17.699 1.00 13.14 H new ATOM 0 HA VAL A 21 9.966 -32.657 -18.199 1.00 60.33 H new ATOM 0 HB VAL A 21 8.419 -34.627 -18.475 1.00 25.12 H new ATOM 0 HG11 VAL A 21 7.785 -34.762 -16.101 1.00 5.22 H new ATOM 0 HG12 VAL A 21 9.431 -34.119 -16.310 1.00 5.22 H new ATOM 0 HG13 VAL A 21 8.088 -33.017 -15.925 1.00 5.22 H new ATOM 0 HG21 VAL A 21 6.060 -34.360 -17.824 1.00 11.13 H new ATOM 0 HG22 VAL A 21 6.292 -32.599 -17.719 1.00 11.13 H new ATOM 0 HG23 VAL A 21 6.452 -33.426 -19.287 1.00 11.13 H new ATOM 349 N GLN A 22 9.783 -33.178 -20.670 1.00 2.31 N ATOM 350 CA GLN A 22 9.807 -33.240 -22.126 1.00 73.15 C ATOM 351 C GLN A 22 8.619 -34.036 -22.657 1.00 33.15 C ATOM 352 O GLN A 22 8.422 -35.196 -22.293 1.00 22.24 O ATOM 353 CB GLN A 22 11.114 -33.870 -22.610 1.00 2.10 C ATOM 354 CG GLN A 22 11.353 -35.269 -22.066 1.00 3.03 C ATOM 355 CD GLN A 22 12.770 -35.754 -22.304 1.00 52.31 C ATOM 356 OE1 GLN A 22 13.644 -35.596 -21.452 1.00 1.44 O ATOM 357 NE2 GLN A 22 13.004 -36.349 -23.468 1.00 2.50 N ATOM 0 H GLN A 22 10.549 -33.674 -20.214 1.00 2.31 H new ATOM 0 HA GLN A 22 9.739 -32.221 -22.508 1.00 73.15 H new ATOM 0 HB2 GLN A 22 11.107 -33.909 -23.699 1.00 2.10 H new ATOM 0 HB3 GLN A 22 11.946 -33.229 -22.319 1.00 2.10 H new ATOM 0 HG2 GLN A 22 11.145 -35.279 -20.996 1.00 3.03 H new ATOM 0 HG3 GLN A 22 10.653 -35.961 -22.534 1.00 3.03 H new ATOM 0 HE21 GLN A 22 12.249 -36.459 -24.145 1.00 2.50 H new ATOM 0 HE22 GLN A 22 13.938 -36.696 -23.685 1.00 2.50 H new ATOM 366 N THR A 23 7.827 -33.405 -23.519 1.00 22.52 N ATOM 367 CA THR A 23 6.658 -34.054 -24.098 1.00 15.12 C ATOM 368 C THR A 23 6.878 -34.370 -25.573 1.00 13.42 C ATOM 369 O THR A 23 7.124 -33.473 -26.380 1.00 20.21 O ATOM 370 CB THR A 23 5.400 -33.176 -23.955 1.00 30.04 C ATOM 371 OG1 THR A 23 5.597 -31.925 -24.622 1.00 44.31 O ATOM 372 CG2 THR A 23 5.076 -32.929 -22.489 1.00 25.12 C ATOM 0 H THR A 23 7.974 -32.445 -23.831 1.00 22.52 H new ATOM 0 HA THR A 23 6.508 -34.984 -23.549 1.00 15.12 H new ATOM 0 HB THR A 23 4.563 -33.703 -24.412 1.00 30.04 H new ATOM 0 HG1 THR A 23 6.217 -32.048 -25.371 1.00 44.31 H new ATOM 0 HG21 THR A 23 4.184 -32.307 -22.413 1.00 25.12 H new ATOM 0 HG22 THR A 23 4.897 -33.882 -21.990 1.00 25.12 H new ATOM 0 HG23 THR A 23 5.914 -32.421 -22.012 1.00 25.12 H new ATOM 380 N VAL A 24 6.787 -35.650 -25.919 1.00 53.33 N ATOM 381 CA VAL A 24 6.974 -36.084 -27.299 1.00 2.54 C ATOM 382 C VAL A 24 5.699 -35.894 -28.113 1.00 2.34 C ATOM 383 O VAL A 24 4.626 -36.356 -27.724 1.00 2.42 O ATOM 384 CB VAL A 24 7.400 -37.562 -27.369 1.00 33.20 C ATOM 385 CG1 VAL A 24 7.772 -37.944 -28.793 1.00 45.55 C ATOM 386 CG2 VAL A 24 8.556 -37.829 -26.417 1.00 34.41 C ATOM 0 H VAL A 24 6.585 -36.405 -25.263 1.00 53.33 H new ATOM 0 HA VAL A 24 7.766 -35.465 -27.721 1.00 2.54 H new ATOM 0 HB VAL A 24 6.556 -38.180 -27.062 1.00 33.20 H new ATOM 0 HG11 VAL A 24 8.070 -38.992 -28.822 1.00 45.55 H new ATOM 0 HG12 VAL A 24 6.913 -37.793 -29.447 1.00 45.55 H new ATOM 0 HG13 VAL A 24 8.600 -37.321 -29.132 1.00 45.55 H new ATOM 0 HG21 VAL A 24 8.844 -38.878 -26.480 1.00 34.41 H new ATOM 0 HG22 VAL A 24 9.405 -37.203 -26.691 1.00 34.41 H new ATOM 0 HG23 VAL A 24 8.248 -37.597 -25.397 1.00 34.41 H new ATOM 396 N LYS A 25 5.823 -35.211 -29.246 1.00 5.24 N ATOM 397 CA LYS A 25 4.682 -34.960 -30.118 1.00 20.24 C ATOM 398 C LYS A 25 4.853 -35.672 -31.456 1.00 32.23 C ATOM 399 O LYS A 25 4.046 -36.526 -31.823 1.00 34.42 O ATOM 400 CB LYS A 25 4.509 -33.457 -30.346 1.00 41.11 C ATOM 401 CG LYS A 25 5.756 -32.776 -30.882 1.00 42.25 C ATOM 402 CD LYS A 25 5.426 -31.448 -31.543 1.00 0.32 C ATOM 403 CE LYS A 25 5.037 -31.632 -33.002 1.00 30.04 C ATOM 404 NZ LYS A 25 5.153 -30.363 -33.771 1.00 44.43 N ATOM 0 H LYS A 25 6.704 -34.821 -29.582 1.00 5.24 H new ATOM 0 HA LYS A 25 3.790 -35.352 -29.629 1.00 20.24 H new ATOM 0 HB2 LYS A 25 3.688 -33.296 -31.045 1.00 41.11 H new ATOM 0 HB3 LYS A 25 4.224 -32.986 -29.405 1.00 41.11 H new ATOM 0 HG2 LYS A 25 6.461 -32.612 -30.067 1.00 42.25 H new ATOM 0 HG3 LYS A 25 6.248 -33.430 -31.602 1.00 42.25 H new ATOM 0 HD2 LYS A 25 4.609 -30.966 -31.006 1.00 0.32 H new ATOM 0 HD3 LYS A 25 6.287 -30.783 -31.476 1.00 0.32 H new ATOM 0 HE2 LYS A 25 5.675 -32.391 -33.455 1.00 30.04 H new ATOM 0 HE3 LYS A 25 4.013 -32.000 -33.061 1.00 30.04 H new ATOM 0 HZ1 LYS A 25 4.879 -30.530 -34.760 1.00 44.43 H new ATOM 0 HZ2 LYS A 25 4.525 -29.646 -33.355 1.00 44.43 H new ATOM 0 HZ3 LYS A 25 6.136 -30.025 -33.736 1.00 44.43 H new TER 418 LYS A 25