USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=4 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= 0.0875 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) 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= -0.356 K(o=-0.36,f=-2.3!) USER MOD Single : A 15 ASN : amide:sc= -0.403 X(o=-0.4,f=-0.33) USER MOD Single : A 18 GLN : amide:sc= 0.433 K(o=0.43,f=-4.4!) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.101 K(o=-0.1,f=-1) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.366 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.687 0.461 0.215 1.00 1.30 N ATOM 2 CA ALA A 1 2.003 0.788 -1.170 1.00 24.51 C ATOM 3 C ALA A 1 1.424 -0.251 -2.125 1.00 14.44 C ATOM 4 O ALA A 1 0.864 -1.259 -1.695 1.00 12.44 O ATOM 5 CB ALA A 1 3.510 0.895 -1.356 1.00 54.50 C ATOM 0 H1 ALA A 1 1.121 1.227 0.632 1.00 1.30 H new ATOM 0 H2 ALA A 1 1.146 -0.426 0.247 1.00 1.30 H new ATOM 0 H3 ALA A 1 2.569 0.348 0.755 1.00 1.30 H new ATOM 0 HA ALA A 1 1.549 1.751 -1.403 1.00 24.51 H new ATOM 0 HB1 ALA A 1 3.732 1.140 -2.395 1.00 54.50 H new ATOM 0 HB2 ALA A 1 3.902 1.678 -0.707 1.00 54.50 H new ATOM 0 HB3 ALA A 1 3.977 -0.056 -1.100 1.00 54.50 H new ATOM 11 N MET A 2 1.561 0.003 -3.422 1.00 11.31 N ATOM 12 CA MET A 2 1.050 -0.911 -4.437 1.00 45.43 C ATOM 13 C MET A 2 2.195 -1.574 -5.197 1.00 2.34 C ATOM 14 O MET A 2 2.941 -0.911 -5.918 1.00 21.12 O ATOM 15 CB MET A 2 0.140 -0.164 -5.414 1.00 73.41 C ATOM 16 CG MET A 2 -0.858 0.757 -4.732 1.00 12.14 C ATOM 17 SD MET A 2 -2.362 0.990 -5.698 1.00 74.23 S ATOM 18 CE MET A 2 -3.531 1.415 -4.409 1.00 60.30 C ATOM 0 H MET A 2 2.021 0.833 -3.795 1.00 11.31 H new ATOM 0 HA MET A 2 0.473 -1.687 -3.934 1.00 45.43 H new ATOM 0 HB2 MET A 2 0.756 0.422 -6.096 1.00 73.41 H new ATOM 0 HB3 MET A 2 -0.403 -0.890 -6.019 1.00 73.41 H new ATOM 0 HG2 MET A 2 -1.118 0.346 -3.756 1.00 12.14 H new ATOM 0 HG3 MET A 2 -0.391 1.726 -4.556 1.00 12.14 H new ATOM 0 HE1 MET A 2 -4.512 1.590 -4.851 1.00 60.30 H new ATOM 0 HE2 MET A 2 -3.596 0.596 -3.692 1.00 60.30 H new ATOM 0 HE3 MET A 2 -3.197 2.318 -3.898 1.00 60.30 H new ATOM 28 N VAL A 3 2.329 -2.886 -5.030 1.00 12.35 N ATOM 29 CA VAL A 3 3.382 -3.638 -5.700 1.00 23.41 C ATOM 30 C VAL A 3 2.920 -4.133 -7.066 1.00 22.11 C ATOM 31 O VAL A 3 1.730 -4.358 -7.286 1.00 62.21 O ATOM 32 CB VAL A 3 3.835 -4.844 -4.855 1.00 73.54 C ATOM 33 CG1 VAL A 3 4.353 -4.384 -3.501 1.00 71.25 C ATOM 34 CG2 VAL A 3 2.693 -5.836 -4.690 1.00 22.35 C ATOM 0 H VAL A 3 1.721 -3.450 -4.436 1.00 12.35 H new ATOM 0 HA VAL A 3 4.224 -2.958 -5.829 1.00 23.41 H new ATOM 0 HB VAL A 3 4.650 -5.346 -5.376 1.00 73.54 H new ATOM 0 HG11 VAL A 3 4.668 -5.250 -2.919 1.00 71.25 H new ATOM 0 HG12 VAL A 3 5.201 -3.715 -3.644 1.00 71.25 H new ATOM 0 HG13 VAL A 3 3.561 -3.857 -2.968 1.00 71.25 H new ATOM 0 HG21 VAL A 3 3.030 -6.682 -4.091 1.00 22.35 H new ATOM 0 HG22 VAL A 3 1.856 -5.348 -4.191 1.00 22.35 H new ATOM 0 HG23 VAL A 3 2.374 -6.190 -5.670 1.00 22.35 H new ATOM 44 N SER A 4 3.870 -4.301 -7.981 1.00 12.33 N ATOM 45 CA SER A 4 3.560 -4.766 -9.328 1.00 1.04 C ATOM 46 C SER A 4 4.356 -6.023 -9.665 1.00 4.13 C ATOM 47 O SER A 4 4.984 -6.108 -10.719 1.00 44.34 O ATOM 48 CB SER A 4 3.860 -3.669 -10.351 1.00 1.34 C ATOM 49 OG SER A 4 5.009 -2.926 -9.980 1.00 71.41 O ATOM 0 H SER A 4 4.860 -4.122 -7.814 1.00 12.33 H new ATOM 0 HA SER A 4 2.498 -5.008 -9.367 1.00 1.04 H new ATOM 0 HB2 SER A 4 4.013 -4.116 -11.333 1.00 1.34 H new ATOM 0 HB3 SER A 4 3.003 -3.001 -10.435 1.00 1.34 H new ATOM 0 HG SER A 4 5.181 -2.232 -10.651 1.00 71.41 H new ATOM 55 N GLU A 5 4.325 -6.996 -8.760 1.00 74.50 N ATOM 56 CA GLU A 5 5.044 -8.249 -8.961 1.00 1.21 C ATOM 57 C GLU A 5 4.444 -9.041 -10.119 1.00 24.10 C ATOM 58 O GLU A 5 5.156 -9.736 -10.845 1.00 11.03 O ATOM 59 CB GLU A 5 5.014 -9.090 -7.683 1.00 65.33 C ATOM 60 CG GLU A 5 3.616 -9.509 -7.263 1.00 32.04 C ATOM 61 CD GLU A 5 3.529 -9.853 -5.788 1.00 75.55 C ATOM 62 OE1 GLU A 5 2.565 -10.546 -5.398 1.00 25.12 O ATOM 63 OE2 GLU A 5 4.422 -9.431 -5.026 1.00 3.31 O ATOM 0 H GLU A 5 3.810 -6.941 -7.881 1.00 74.50 H new ATOM 0 HA GLU A 5 6.079 -8.010 -9.206 1.00 1.21 H new ATOM 0 HB2 GLU A 5 5.622 -9.982 -7.831 1.00 65.33 H new ATOM 0 HB3 GLU A 5 5.473 -8.522 -6.874 1.00 65.33 H new ATOM 0 HG2 GLU A 5 2.917 -8.703 -7.486 1.00 32.04 H new ATOM 0 HG3 GLU A 5 3.307 -10.372 -7.853 1.00 32.04 H new ATOM 70 N PHE A 6 3.130 -8.932 -10.285 1.00 45.32 N ATOM 71 CA PHE A 6 2.434 -9.639 -11.354 1.00 14.55 C ATOM 72 C PHE A 6 2.451 -8.826 -12.645 1.00 63.10 C ATOM 73 O PHE A 6 2.458 -9.384 -13.743 1.00 75.11 O ATOM 74 CB PHE A 6 0.989 -9.932 -10.942 1.00 64.11 C ATOM 75 CG PHE A 6 0.164 -8.696 -10.726 1.00 44.33 C ATOM 76 CD1 PHE A 6 -0.507 -8.102 -11.783 1.00 13.14 C ATOM 77 CD2 PHE A 6 0.061 -8.127 -9.467 1.00 2.00 C ATOM 78 CE1 PHE A 6 -1.268 -6.964 -11.587 1.00 63.23 C ATOM 79 CE2 PHE A 6 -0.698 -6.990 -9.266 1.00 0.34 C ATOM 80 CZ PHE A 6 -1.362 -6.407 -10.327 1.00 52.12 C ATOM 0 H PHE A 6 2.526 -8.361 -9.693 1.00 45.32 H new ATOM 0 HA PHE A 6 2.953 -10.581 -11.532 1.00 14.55 H new ATOM 0 HB2 PHE A 6 0.518 -10.544 -11.711 1.00 64.11 H new ATOM 0 HB3 PHE A 6 0.994 -10.521 -10.025 1.00 64.11 H new ATOM 0 HD1 PHE A 6 -0.435 -8.533 -12.771 1.00 13.14 H new ATOM 0 HD2 PHE A 6 0.580 -8.577 -8.633 1.00 2.00 H new ATOM 0 HE1 PHE A 6 -1.788 -6.512 -12.418 1.00 63.23 H new ATOM 0 HE2 PHE A 6 -0.772 -6.557 -8.279 1.00 0.34 H new ATOM 0 HZ PHE A 6 -1.954 -5.517 -10.172 1.00 52.12 H new ATOM 90 N LEU A 7 2.459 -7.505 -12.506 1.00 34.04 N ATOM 91 CA LEU A 7 2.475 -6.614 -13.660 1.00 50.15 C ATOM 92 C LEU A 7 3.883 -6.493 -14.235 1.00 73.23 C ATOM 93 O LEU A 7 4.059 -6.214 -15.421 1.00 42.13 O ATOM 94 CB LEU A 7 1.951 -5.231 -13.270 1.00 0.13 C ATOM 95 CG LEU A 7 1.622 -4.286 -14.426 1.00 63.23 C ATOM 96 CD1 LEU A 7 2.891 -3.651 -14.973 1.00 51.54 C ATOM 97 CD2 LEU A 7 0.878 -5.029 -15.527 1.00 24.04 C ATOM 0 H LEU A 7 2.455 -7.027 -11.605 1.00 34.04 H new ATOM 0 HA LEU A 7 1.825 -7.039 -14.425 1.00 50.15 H new ATOM 0 HB2 LEU A 7 1.052 -5.362 -12.667 1.00 0.13 H new ATOM 0 HB3 LEU A 7 2.694 -4.749 -12.634 1.00 0.13 H new ATOM 0 HG LEU A 7 0.976 -3.493 -14.050 1.00 63.23 H new ATOM 0 HD11 LEU A 7 2.638 -2.982 -15.795 1.00 51.54 H new ATOM 0 HD12 LEU A 7 3.384 -3.085 -14.183 1.00 51.54 H new ATOM 0 HD13 LEU A 7 3.562 -4.431 -15.334 1.00 51.54 H new ATOM 0 HD21 LEU A 7 0.652 -4.341 -16.342 1.00 24.04 H new ATOM 0 HD22 LEU A 7 1.500 -5.843 -15.901 1.00 24.04 H new ATOM 0 HD23 LEU A 7 -0.051 -5.436 -15.128 1.00 24.04 H new ATOM 109 N LYS A 8 4.883 -6.707 -13.387 1.00 72.51 N ATOM 110 CA LYS A 8 6.276 -6.627 -13.810 1.00 11.40 C ATOM 111 C LYS A 8 6.649 -7.819 -14.685 1.00 51.24 C ATOM 112 O LYS A 8 7.768 -7.902 -15.191 1.00 54.03 O ATOM 113 CB LYS A 8 7.198 -6.568 -12.590 1.00 40.20 C ATOM 114 CG LYS A 8 8.658 -6.343 -12.942 1.00 4.13 C ATOM 115 CD LYS A 8 9.445 -5.820 -11.751 1.00 74.41 C ATOM 116 CE LYS A 8 9.355 -4.306 -11.645 1.00 54.20 C ATOM 117 NZ LYS A 8 10.440 -3.744 -10.794 1.00 12.10 N ATOM 0 H LYS A 8 4.755 -6.937 -12.402 1.00 72.51 H new ATOM 0 HA LYS A 8 6.400 -5.716 -14.396 1.00 11.40 H new ATOM 0 HB2 LYS A 8 6.864 -5.767 -11.931 1.00 40.20 H new ATOM 0 HB3 LYS A 8 7.107 -7.499 -12.031 1.00 40.20 H new ATOM 0 HG2 LYS A 8 9.098 -7.278 -13.288 1.00 4.13 H new ATOM 0 HG3 LYS A 8 8.729 -5.633 -13.766 1.00 4.13 H new ATOM 0 HD2 LYS A 8 9.065 -6.273 -10.835 1.00 74.41 H new ATOM 0 HD3 LYS A 8 10.489 -6.118 -11.845 1.00 74.41 H new ATOM 0 HE2 LYS A 8 9.412 -3.868 -12.642 1.00 54.20 H new ATOM 0 HE3 LYS A 8 8.387 -4.028 -11.229 1.00 54.20 H new ATOM 0 HZ1 LYS A 8 10.344 -2.710 -10.747 1.00 12.10 H new ATOM 0 HZ2 LYS A 8 10.371 -4.142 -9.836 1.00 12.10 H new ATOM 0 HZ3 LYS A 8 11.364 -3.987 -11.204 1.00 12.10 H new ATOM 131 N GLN A 9 5.704 -8.737 -14.860 1.00 63.31 N ATOM 132 CA GLN A 9 5.935 -9.924 -15.675 1.00 50.05 C ATOM 133 C GLN A 9 4.766 -10.169 -16.624 1.00 11.42 C ATOM 134 O GLN A 9 4.946 -10.683 -17.727 1.00 41.00 O ATOM 135 CB GLN A 9 6.148 -11.148 -14.783 1.00 61.13 C ATOM 136 CG GLN A 9 4.860 -11.709 -14.202 1.00 62.02 C ATOM 137 CD GLN A 9 5.069 -12.376 -12.857 1.00 13.43 C ATOM 138 OE1 GLN A 9 5.935 -11.974 -12.079 1.00 50.44 O ATOM 139 NE2 GLN A 9 4.273 -13.401 -12.574 1.00 45.21 N ATOM 0 H GLN A 9 4.772 -8.682 -14.449 1.00 63.31 H new ATOM 0 HA GLN A 9 6.833 -9.756 -16.270 1.00 50.05 H new ATOM 0 HB2 GLN A 9 6.645 -11.927 -15.361 1.00 61.13 H new ATOM 0 HB3 GLN A 9 6.819 -10.880 -13.967 1.00 61.13 H new ATOM 0 HG2 GLN A 9 4.133 -10.904 -14.095 1.00 62.02 H new ATOM 0 HG3 GLN A 9 4.435 -12.431 -14.899 1.00 62.02 H new ATOM 0 HE21 GLN A 9 3.569 -13.701 -13.248 1.00 45.21 H new ATOM 0 HE22 GLN A 9 4.366 -13.888 -11.683 1.00 45.21 H new ATOM 148 N ALA A 10 3.567 -9.797 -16.186 1.00 4.31 N ATOM 149 CA ALA A 10 2.369 -9.974 -16.996 1.00 61.35 C ATOM 150 C ALA A 10 2.607 -9.523 -18.434 1.00 35.04 C ATOM 151 O ALA A 10 2.084 -10.119 -19.375 1.00 63.45 O ATOM 152 CB ALA A 10 1.202 -9.211 -16.388 1.00 2.04 C ATOM 0 H ALA A 10 3.400 -9.371 -15.274 1.00 4.31 H new ATOM 0 HA ALA A 10 2.125 -11.036 -17.011 1.00 61.35 H new ATOM 0 HB1 ALA A 10 0.314 -9.353 -17.004 1.00 2.04 H new ATOM 0 HB2 ALA A 10 1.009 -9.583 -15.382 1.00 2.04 H new ATOM 0 HB3 ALA A 10 1.446 -8.150 -16.342 1.00 2.04 H new ATOM 158 N TRP A 11 3.396 -8.467 -18.594 1.00 60.42 N ATOM 159 CA TRP A 11 3.702 -7.936 -19.918 1.00 34.03 C ATOM 160 C TRP A 11 5.037 -8.470 -20.423 1.00 44.54 C ATOM 161 O TRP A 11 5.268 -8.550 -21.630 1.00 42.21 O ATOM 162 CB TRP A 11 3.730 -6.407 -19.882 1.00 75.11 C ATOM 163 CG TRP A 11 2.399 -5.796 -19.559 1.00 65.25 C ATOM 164 CD1 TRP A 11 2.138 -4.863 -18.597 1.00 60.02 C ATOM 165 CD2 TRP A 11 1.150 -6.077 -20.199 1.00 34.22 C ATOM 166 NE1 TRP A 11 0.801 -4.547 -18.600 1.00 33.12 N ATOM 167 CE2 TRP A 11 0.173 -5.278 -19.574 1.00 11.44 C ATOM 168 CE3 TRP A 11 0.761 -6.925 -21.240 1.00 11.52 C ATOM 169 CZ2 TRP A 11 -1.166 -5.303 -19.956 1.00 22.33 C ATOM 170 CZ3 TRP A 11 -0.568 -6.949 -21.618 1.00 31.14 C ATOM 171 CH2 TRP A 11 -1.518 -6.142 -20.978 1.00 34.44 C ATOM 0 H TRP A 11 3.835 -7.962 -17.825 1.00 60.42 H new ATOM 0 HA TRP A 11 2.920 -8.262 -20.603 1.00 34.03 H new ATOM 0 HB2 TRP A 11 4.461 -6.081 -19.142 1.00 75.11 H new ATOM 0 HB3 TRP A 11 4.068 -6.034 -20.849 1.00 75.11 H new ATOM 0 HD1 TRP A 11 2.874 -4.436 -17.932 1.00 60.02 H new ATOM 0 HE1 TRP A 11 0.349 -3.877 -17.978 1.00 33.12 H new ATOM 0 HE3 TRP A 11 1.486 -7.550 -21.740 1.00 11.52 H new ATOM 0 HZ2 TRP A 11 -1.900 -4.683 -19.463 1.00 22.33 H new ATOM 0 HZ3 TRP A 11 -0.880 -7.601 -22.421 1.00 31.14 H new ATOM 0 HH2 TRP A 11 -2.549 -6.183 -21.298 1.00 34.44 H new ATOM 182 N PHE A 12 5.915 -8.833 -19.494 1.00 35.43 N ATOM 183 CA PHE A 12 7.228 -9.359 -19.846 1.00 43.11 C ATOM 184 C PHE A 12 7.355 -10.824 -19.439 1.00 62.11 C ATOM 185 O PHE A 12 7.425 -11.146 -18.253 1.00 3.45 O ATOM 186 CB PHE A 12 8.328 -8.534 -19.174 1.00 60.21 C ATOM 187 CG PHE A 12 7.920 -7.119 -18.879 1.00 23.00 C ATOM 188 CD1 PHE A 12 7.101 -6.831 -17.800 1.00 12.14 C ATOM 189 CD2 PHE A 12 8.356 -6.077 -19.681 1.00 42.14 C ATOM 190 CE1 PHE A 12 6.724 -5.530 -17.525 1.00 1.40 C ATOM 191 CE2 PHE A 12 7.983 -4.774 -19.411 1.00 42.25 C ATOM 192 CZ PHE A 12 7.165 -4.500 -18.333 1.00 1.13 C ATOM 0 H PHE A 12 5.740 -8.772 -18.491 1.00 35.43 H new ATOM 0 HA PHE A 12 7.341 -9.290 -20.928 1.00 43.11 H new ATOM 0 HB2 PHE A 12 8.619 -9.021 -18.244 1.00 60.21 H new ATOM 0 HB3 PHE A 12 9.208 -8.523 -19.817 1.00 60.21 H new ATOM 0 HD1 PHE A 12 6.753 -7.633 -17.166 1.00 12.14 H new ATOM 0 HD2 PHE A 12 8.995 -6.285 -20.527 1.00 42.14 H new ATOM 0 HE1 PHE A 12 6.086 -5.319 -16.680 1.00 1.40 H new ATOM 0 HE2 PHE A 12 8.331 -3.970 -20.043 1.00 42.25 H new ATOM 0 HZ PHE A 12 6.871 -3.483 -18.122 1.00 1.13 H new ATOM 202 N ILE A 13 7.383 -11.707 -20.431 1.00 64.24 N ATOM 203 CA ILE A 13 7.502 -13.138 -20.177 1.00 42.53 C ATOM 204 C ILE A 13 8.554 -13.771 -21.082 1.00 31.14 C ATOM 205 O ILE A 13 8.380 -13.841 -22.298 1.00 13.43 O ATOM 206 CB ILE A 13 6.158 -13.860 -20.387 1.00 64.12 C ATOM 207 CG1 ILE A 13 5.187 -12.963 -21.156 1.00 55.31 C ATOM 208 CG2 ILE A 13 5.563 -14.270 -19.049 1.00 31.44 C ATOM 209 CD1 ILE A 13 3.868 -13.633 -21.475 1.00 4.14 C ATOM 0 H ILE A 13 7.325 -11.457 -21.418 1.00 64.24 H new ATOM 0 HA ILE A 13 7.807 -13.250 -19.136 1.00 42.53 H new ATOM 0 HB ILE A 13 6.334 -14.761 -20.975 1.00 64.12 H new ATOM 0 HG12 ILE A 13 4.996 -12.063 -20.571 1.00 55.31 H new ATOM 0 HG13 ILE A 13 5.658 -12.645 -22.086 1.00 55.31 H new ATOM 0 HG21 ILE A 13 4.613 -14.779 -19.214 1.00 31.44 H new ATOM 0 HG22 ILE A 13 6.251 -14.942 -18.536 1.00 31.44 H new ATOM 0 HG23 ILE A 13 5.398 -13.383 -18.437 1.00 31.44 H new ATOM 0 HD11 ILE A 13 3.230 -12.938 -22.021 1.00 4.14 H new ATOM 0 HD12 ILE A 13 4.048 -14.518 -22.086 1.00 4.14 H new ATOM 0 HD13 ILE A 13 3.375 -13.926 -20.548 1.00 4.14 H new ATOM 221 N GLU A 14 9.645 -14.233 -20.478 1.00 74.22 N ATOM 222 CA GLU A 14 10.724 -14.862 -21.230 1.00 21.40 C ATOM 223 C GLU A 14 10.456 -16.352 -21.423 1.00 23.20 C ATOM 224 O GLU A 14 9.655 -16.948 -20.704 1.00 41.31 O ATOM 225 CB GLU A 14 12.060 -14.662 -20.511 1.00 61.04 C ATOM 226 CG GLU A 14 13.255 -14.616 -21.449 1.00 53.42 C ATOM 227 CD GLU A 14 14.487 -14.022 -20.795 1.00 22.20 C ATOM 228 OE1 GLU A 14 14.911 -14.547 -19.744 1.00 10.12 O ATOM 229 OE2 GLU A 14 15.028 -13.034 -21.333 1.00 54.44 O ATOM 0 H GLU A 14 9.804 -14.183 -19.472 1.00 74.22 H new ATOM 0 HA GLU A 14 10.773 -14.389 -22.211 1.00 21.40 H new ATOM 0 HB2 GLU A 14 12.021 -13.734 -19.940 1.00 61.04 H new ATOM 0 HB3 GLU A 14 12.202 -15.471 -19.794 1.00 61.04 H new ATOM 0 HG2 GLU A 14 13.482 -15.625 -21.793 1.00 53.42 H new ATOM 0 HG3 GLU A 14 12.998 -14.029 -22.331 1.00 53.42 H new ATOM 236 N ASN A 15 11.133 -16.947 -22.400 1.00 21.42 N ATOM 237 CA ASN A 15 10.968 -18.367 -22.689 1.00 70.31 C ATOM 238 C ASN A 15 11.172 -19.206 -21.431 1.00 64.01 C ATOM 239 O ASN A 15 10.496 -20.214 -21.229 1.00 51.30 O ATOM 240 CB ASN A 15 11.954 -18.806 -23.774 1.00 34.01 C ATOM 241 CG ASN A 15 13.373 -18.359 -23.481 1.00 13.40 C ATOM 242 OD1 ASN A 15 14.109 -19.028 -22.756 1.00 43.22 O ATOM 243 ND2 ASN A 15 13.763 -17.221 -24.045 1.00 34.23 N ATOM 0 H ASN A 15 11.801 -16.468 -23.005 1.00 21.42 H new ATOM 0 HA ASN A 15 9.950 -18.523 -23.047 1.00 70.31 H new ATOM 0 HB2 ASN A 15 11.930 -19.892 -23.865 1.00 34.01 H new ATOM 0 HB3 ASN A 15 11.639 -18.398 -24.734 1.00 34.01 H new ATOM 0 HD21 ASN A 15 14.707 -16.869 -23.884 1.00 34.23 H new ATOM 0 HD22 ASN A 15 13.119 -16.699 -24.639 1.00 34.23 H new ATOM 250 N GLU A 16 12.110 -18.782 -20.589 1.00 54.42 N ATOM 251 CA GLU A 16 12.403 -19.494 -19.351 1.00 72.12 C ATOM 252 C GLU A 16 11.133 -19.707 -18.532 1.00 0.40 C ATOM 253 O GLU A 16 10.962 -20.744 -17.892 1.00 52.42 O ATOM 254 CB GLU A 16 13.433 -18.722 -18.524 1.00 63.43 C ATOM 255 CG GLU A 16 14.870 -18.980 -18.948 1.00 14.04 C ATOM 256 CD GLU A 16 15.248 -20.446 -18.866 1.00 71.12 C ATOM 257 OE1 GLU A 16 16.131 -20.874 -19.638 1.00 44.13 O ATOM 258 OE2 GLU A 16 14.661 -21.165 -18.031 1.00 71.42 O ATOM 0 H GLU A 16 12.679 -17.950 -20.742 1.00 54.42 H new ATOM 0 HA GLU A 16 12.814 -20.469 -19.612 1.00 72.12 H new ATOM 0 HB2 GLU A 16 13.225 -17.655 -18.604 1.00 63.43 H new ATOM 0 HB3 GLU A 16 13.319 -18.991 -17.474 1.00 63.43 H new ATOM 0 HG2 GLU A 16 15.012 -18.629 -19.970 1.00 14.04 H new ATOM 0 HG3 GLU A 16 15.541 -18.400 -18.315 1.00 14.04 H new ATOM 265 N GLU A 17 10.247 -18.716 -18.557 1.00 72.02 N ATOM 266 CA GLU A 17 8.994 -18.794 -17.816 1.00 34.12 C ATOM 267 C GLU A 17 7.837 -19.164 -18.740 1.00 11.02 C ATOM 268 O GLU A 17 6.714 -18.692 -18.564 1.00 1.10 O ATOM 269 CB GLU A 17 8.701 -17.461 -17.123 1.00 63.40 C ATOM 270 CG GLU A 17 9.518 -17.239 -15.861 1.00 60.32 C ATOM 271 CD GLU A 17 8.952 -16.138 -14.986 1.00 40.22 C ATOM 272 OE1 GLU A 17 7.727 -15.901 -15.050 1.00 4.21 O ATOM 273 OE2 GLU A 17 9.733 -15.513 -14.238 1.00 52.05 O ATOM 0 H GLU A 17 10.374 -17.851 -19.082 1.00 72.02 H new ATOM 0 HA GLU A 17 9.097 -19.573 -17.061 1.00 34.12 H new ATOM 0 HB2 GLU A 17 8.898 -16.647 -17.821 1.00 63.40 H new ATOM 0 HB3 GLU A 17 7.641 -17.417 -16.872 1.00 63.40 H new ATOM 0 HG2 GLU A 17 9.558 -18.167 -15.291 1.00 60.32 H new ATOM 0 HG3 GLU A 17 10.543 -16.989 -16.135 1.00 60.32 H new ATOM 280 N GLN A 18 8.121 -20.011 -19.724 1.00 40.31 N ATOM 281 CA GLN A 18 7.105 -20.443 -20.677 1.00 1.15 C ATOM 282 C GLN A 18 6.560 -21.818 -20.305 1.00 24.11 C ATOM 283 O GLN A 18 7.297 -22.677 -19.820 1.00 55.33 O ATOM 284 CB GLN A 18 7.684 -20.476 -22.092 1.00 51.10 C ATOM 285 CG GLN A 18 6.709 -20.995 -23.136 1.00 53.12 C ATOM 286 CD GLN A 18 5.451 -20.153 -23.230 1.00 65.01 C ATOM 287 OE1 GLN A 18 4.393 -20.539 -22.733 1.00 62.42 O ATOM 288 NE2 GLN A 18 5.561 -18.994 -23.870 1.00 31.45 N ATOM 0 H GLN A 18 9.046 -20.412 -19.882 1.00 40.31 H new ATOM 0 HA GLN A 18 6.284 -19.726 -20.645 1.00 1.15 H new ATOM 0 HB2 GLN A 18 8.000 -19.470 -22.370 1.00 51.10 H new ATOM 0 HB3 GLN A 18 8.576 -21.103 -22.096 1.00 51.10 H new ATOM 0 HG2 GLN A 18 7.201 -21.016 -24.108 1.00 53.12 H new ATOM 0 HG3 GLN A 18 6.437 -22.022 -22.894 1.00 53.12 H new ATOM 0 HE21 GLN A 18 6.458 -18.714 -24.267 1.00 31.45 H new ATOM 0 HE22 GLN A 18 4.749 -18.385 -23.965 1.00 31.45 H new ATOM 297 N GLU A 19 5.267 -22.019 -20.535 1.00 54.13 N ATOM 298 CA GLU A 19 4.624 -23.290 -20.223 1.00 21.10 C ATOM 299 C GLU A 19 5.146 -24.401 -21.130 1.00 1.21 C ATOM 300 O GLU A 19 4.967 -24.359 -22.347 1.00 50.23 O ATOM 301 CB GLU A 19 3.106 -23.169 -20.369 1.00 12.11 C ATOM 302 CG GLU A 19 2.417 -22.621 -19.130 1.00 41.13 C ATOM 303 CD GLU A 19 0.940 -22.959 -19.086 1.00 74.34 C ATOM 304 OE1 GLU A 19 0.123 -22.028 -18.927 1.00 31.03 O ATOM 305 OE2 GLU A 19 0.600 -24.154 -19.211 1.00 61.44 O ATOM 0 H GLU A 19 4.644 -21.318 -20.936 1.00 54.13 H new ATOM 0 HA GLU A 19 4.863 -23.545 -19.190 1.00 21.10 H new ATOM 0 HB2 GLU A 19 2.881 -22.521 -21.216 1.00 12.11 H new ATOM 0 HB3 GLU A 19 2.692 -24.151 -20.600 1.00 12.11 H new ATOM 0 HG2 GLU A 19 2.904 -23.022 -18.241 1.00 41.13 H new ATOM 0 HG3 GLU A 19 2.539 -21.538 -19.100 1.00 41.13 H new ATOM 312 N TYR A 20 5.793 -25.393 -20.528 1.00 12.31 N ATOM 313 CA TYR A 20 6.344 -26.513 -21.280 1.00 60.53 C ATOM 314 C TYR A 20 6.481 -27.749 -20.396 1.00 11.24 C ATOM 315 O TYR A 20 7.020 -27.679 -19.291 1.00 20.20 O ATOM 316 CB TYR A 20 7.706 -26.140 -21.868 1.00 51.20 C ATOM 317 CG TYR A 20 7.621 -25.513 -23.241 1.00 63.14 C ATOM 318 CD1 TYR A 20 7.143 -26.236 -24.328 1.00 4.31 C ATOM 319 CD2 TYR A 20 8.020 -24.199 -23.453 1.00 61.21 C ATOM 320 CE1 TYR A 20 7.065 -25.668 -25.585 1.00 10.42 C ATOM 321 CE2 TYR A 20 7.944 -23.623 -24.706 1.00 12.40 C ATOM 322 CZ TYR A 20 7.466 -24.361 -25.769 1.00 12.24 C ATOM 323 OH TYR A 20 7.390 -23.790 -27.019 1.00 34.44 O ATOM 0 H TYR A 20 5.948 -25.444 -19.521 1.00 12.31 H new ATOM 0 HA TYR A 20 5.656 -26.744 -22.093 1.00 60.53 H new ATOM 0 HB2 TYR A 20 8.207 -25.447 -21.192 1.00 51.20 H new ATOM 0 HB3 TYR A 20 8.326 -27.035 -21.924 1.00 51.20 H new ATOM 0 HD1 TYR A 20 6.827 -27.259 -24.187 1.00 4.31 H new ATOM 0 HD2 TYR A 20 8.396 -23.618 -22.624 1.00 61.21 H new ATOM 0 HE1 TYR A 20 6.692 -26.244 -26.419 1.00 10.42 H new ATOM 0 HE2 TYR A 20 8.257 -22.600 -24.853 1.00 12.40 H new ATOM 0 HH TYR A 20 7.710 -22.865 -26.976 1.00 34.44 H new ATOM 333 N VAL A 21 5.989 -28.880 -20.890 1.00 70.32 N ATOM 334 CA VAL A 21 6.057 -30.133 -20.147 1.00 41.10 C ATOM 335 C VAL A 21 7.366 -30.865 -20.422 1.00 50.40 C ATOM 336 O VAL A 21 7.733 -31.087 -21.575 1.00 41.44 O ATOM 337 CB VAL A 21 4.879 -31.060 -20.501 1.00 22.12 C ATOM 338 CG1 VAL A 21 3.566 -30.464 -20.017 1.00 41.22 C ATOM 339 CG2 VAL A 21 4.837 -31.319 -21.999 1.00 71.02 C ATOM 0 H VAL A 21 5.539 -28.955 -21.802 1.00 70.32 H new ATOM 0 HA VAL A 21 6.003 -29.877 -19.089 1.00 41.10 H new ATOM 0 HB VAL A 21 5.025 -32.014 -19.995 1.00 22.12 H new ATOM 0 HG11 VAL A 21 2.745 -31.133 -20.276 1.00 41.22 H new ATOM 0 HG12 VAL A 21 3.602 -30.335 -18.935 1.00 41.22 H new ATOM 0 HG13 VAL A 21 3.409 -29.496 -20.492 1.00 41.22 H new ATOM 0 HG21 VAL A 21 3.999 -31.976 -22.231 1.00 71.02 H new ATOM 0 HG22 VAL A 21 4.715 -30.374 -22.528 1.00 71.02 H new ATOM 0 HG23 VAL A 21 5.767 -31.793 -22.312 1.00 71.02 H new ATOM 349 N GLN A 22 8.065 -31.237 -19.355 1.00 10.14 N ATOM 350 CA GLN A 22 9.334 -31.944 -19.482 1.00 11.14 C ATOM 351 C GLN A 22 9.108 -33.402 -19.869 1.00 44.31 C ATOM 352 O GLN A 22 8.373 -34.128 -19.198 1.00 45.54 O ATOM 353 CB GLN A 22 10.118 -31.868 -18.170 1.00 53.33 C ATOM 354 CG GLN A 22 11.619 -32.022 -18.349 1.00 44.33 C ATOM 355 CD GLN A 22 12.306 -30.710 -18.674 1.00 1.30 C ATOM 356 OE1 GLN A 22 11.931 -29.656 -18.160 1.00 10.42 O ATOM 357 NE2 GLN A 22 13.318 -30.767 -19.531 1.00 64.33 N ATOM 0 H GLN A 22 7.774 -31.061 -18.393 1.00 10.14 H new ATOM 0 HA GLN A 22 9.912 -31.463 -20.271 1.00 11.14 H new ATOM 0 HB2 GLN A 22 9.914 -30.911 -17.689 1.00 53.33 H new ATOM 0 HB3 GLN A 22 9.759 -32.646 -17.496 1.00 53.33 H new ATOM 0 HG2 GLN A 22 12.049 -32.437 -17.437 1.00 44.33 H new ATOM 0 HG3 GLN A 22 11.814 -32.738 -19.148 1.00 44.33 H new ATOM 0 HE21 GLN A 22 13.596 -31.662 -19.933 1.00 64.33 H new ATOM 0 HE22 GLN A 22 13.818 -29.916 -19.787 1.00 64.33 H new ATOM 366 N THR A 23 9.745 -33.825 -20.957 1.00 22.35 N ATOM 367 CA THR A 23 9.613 -35.196 -21.434 1.00 41.35 C ATOM 368 C THR A 23 10.224 -36.184 -20.447 1.00 51.42 C ATOM 369 O THR A 23 11.182 -35.862 -19.744 1.00 14.13 O ATOM 370 CB THR A 23 10.285 -35.379 -22.808 1.00 50.24 C ATOM 371 OG1 THR A 23 10.058 -36.707 -23.292 1.00 21.54 O ATOM 372 CG2 THR A 23 11.780 -35.115 -22.719 1.00 4.30 C ATOM 0 H THR A 23 10.357 -33.238 -21.524 1.00 22.35 H new ATOM 0 HA THR A 23 8.546 -35.396 -21.529 1.00 41.35 H new ATOM 0 HB THR A 23 9.846 -34.661 -23.500 1.00 50.24 H new ATOM 0 HG1 THR A 23 10.487 -36.814 -24.167 1.00 21.54 H new ATOM 0 HG21 THR A 23 12.233 -35.250 -23.701 1.00 4.30 H new ATOM 0 HG22 THR A 23 11.949 -34.093 -22.379 1.00 4.30 H new ATOM 0 HG23 THR A 23 12.231 -35.812 -22.013 1.00 4.30 H new ATOM 380 N VAL A 24 9.664 -37.389 -20.400 1.00 4.50 N ATOM 381 CA VAL A 24 10.156 -38.425 -19.500 1.00 14.24 C ATOM 382 C VAL A 24 10.719 -39.608 -20.279 1.00 11.13 C ATOM 383 O VAL A 24 11.701 -40.226 -19.867 1.00 34.41 O ATOM 384 CB VAL A 24 9.043 -38.926 -18.560 1.00 54.22 C ATOM 385 CG1 VAL A 24 7.867 -39.462 -19.363 1.00 63.21 C ATOM 386 CG2 VAL A 24 9.582 -39.988 -17.615 1.00 23.43 C ATOM 0 H VAL A 24 8.870 -37.671 -20.974 1.00 4.50 H new ATOM 0 HA VAL A 24 10.950 -37.976 -18.904 1.00 14.24 H new ATOM 0 HB VAL A 24 8.691 -38.086 -17.962 1.00 54.22 H new ATOM 0 HG11 VAL A 24 7.091 -39.811 -18.682 1.00 63.21 H new ATOM 0 HG12 VAL A 24 7.466 -38.669 -19.994 1.00 63.21 H new ATOM 0 HG13 VAL A 24 8.201 -40.290 -19.988 1.00 63.21 H new ATOM 0 HG21 VAL A 24 8.782 -40.330 -16.958 1.00 23.43 H new ATOM 0 HG22 VAL A 24 9.963 -40.830 -18.193 1.00 23.43 H new ATOM 0 HG23 VAL A 24 10.388 -39.566 -17.015 1.00 23.43 H new ATOM 396 N LYS A 25 10.091 -39.918 -21.408 1.00 63.20 N ATOM 397 CA LYS A 25 10.530 -41.027 -22.248 1.00 12.51 C ATOM 398 C LYS A 25 11.981 -40.841 -22.680 1.00 53.44 C ATOM 399 O LYS A 25 12.476 -39.716 -22.759 1.00 20.03 O ATOM 400 CB LYS A 25 9.630 -41.146 -23.480 1.00 65.24 C ATOM 401 CG LYS A 25 9.611 -39.896 -24.343 1.00 30.12 C ATOM 402 CD LYS A 25 10.718 -39.920 -25.384 1.00 14.42 C ATOM 403 CE LYS A 25 10.363 -39.068 -26.593 1.00 45.40 C ATOM 404 NZ LYS A 25 11.459 -39.053 -27.602 1.00 20.44 N ATOM 0 H LYS A 25 9.276 -39.417 -21.763 1.00 63.20 H new ATOM 0 HA LYS A 25 10.459 -41.944 -21.664 1.00 12.51 H new ATOM 0 HB2 LYS A 25 9.965 -41.989 -24.084 1.00 65.24 H new ATOM 0 HB3 LYS A 25 8.613 -41.369 -23.157 1.00 65.24 H new ATOM 0 HG2 LYS A 25 8.645 -39.811 -24.840 1.00 30.12 H new ATOM 0 HG3 LYS A 25 9.723 -39.015 -23.711 1.00 30.12 H new ATOM 0 HD2 LYS A 25 11.645 -39.556 -24.940 1.00 14.42 H new ATOM 0 HD3 LYS A 25 10.899 -40.947 -25.701 1.00 14.42 H new ATOM 0 HE2 LYS A 25 9.452 -39.451 -27.052 1.00 45.40 H new ATOM 0 HE3 LYS A 25 10.153 -38.048 -26.270 1.00 45.40 H new ATOM 0 HZ1 LYS A 25 11.179 -38.462 -28.410 1.00 20.44 H new ATOM 0 HZ2 LYS A 25 12.322 -38.664 -27.171 1.00 20.44 H new ATOM 0 HZ3 LYS A 25 11.643 -40.023 -27.930 1.00 20.44 H new TER 418 LYS A 25