USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 145:sc= 0.00456 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN :FLIP amide:sc=-0.00749 F(o=-0.53,f=-0.0075) USER MOD Single : A 8 SER OG : rot 180:sc=-0.00609 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.614 0.024 -0.219 1.00 70.34 N ATOM 2 CA GLY A 1 2.218 0.455 -1.466 1.00 50.14 C ATOM 3 C GLY A 1 1.287 1.321 -2.292 1.00 64.13 C ATOM 4 O GLY A 1 0.092 1.043 -2.388 1.00 44.05 O ATOM 0 H1 GLY A 1 1.941 -0.936 0.012 1.00 70.34 H new ATOM 0 H2 GLY A 1 1.889 0.676 0.543 1.00 70.34 H new ATOM 0 H3 GLY A 1 0.579 0.023 -0.317 1.00 70.34 H new ATOM 0 HA2 GLY A 1 3.131 1.010 -1.251 1.00 50.14 H new ATOM 0 HA3 GLY A 1 2.507 -0.420 -2.048 1.00 50.14 H new ATOM 8 N ALA A 2 1.836 2.374 -2.889 1.00 14.42 N ATOM 9 CA ALA A 2 1.046 3.283 -3.711 1.00 3.44 C ATOM 10 C ALA A 2 1.923 4.368 -4.327 1.00 64.22 C ATOM 11 O ALA A 2 1.692 4.798 -5.457 1.00 11.40 O ATOM 12 CB ALA A 2 -0.068 3.909 -2.885 1.00 3.34 C ATOM 0 H ALA A 2 2.824 2.619 -2.819 1.00 14.42 H new ATOM 0 HA ALA A 2 0.602 2.706 -4.522 1.00 3.44 H new ATOM 0 HB1 ALA A 2 -0.650 4.585 -3.512 1.00 3.34 H new ATOM 0 HB2 ALA A 2 -0.718 3.125 -2.497 1.00 3.34 H new ATOM 0 HB3 ALA A 2 0.364 4.466 -2.054 1.00 3.34 H new ATOM 18 N TRP A 3 2.929 4.805 -3.578 1.00 63.15 N ATOM 19 CA TRP A 3 3.841 5.840 -4.052 1.00 52.43 C ATOM 20 C TRP A 3 4.490 5.432 -5.370 1.00 3.50 C ATOM 21 O TRP A 3 4.910 6.282 -6.156 1.00 60.12 O ATOM 22 CB TRP A 3 4.918 6.119 -3.003 1.00 43.21 C ATOM 23 CG TRP A 3 5.633 4.885 -2.543 1.00 64.25 C ATOM 24 CD1 TRP A 3 5.297 4.088 -1.486 1.00 51.43 C ATOM 25 CD2 TRP A 3 6.807 4.308 -3.126 1.00 22.44 C ATOM 26 NE1 TRP A 3 6.191 3.051 -1.376 1.00 60.21 N ATOM 27 CE2 TRP A 3 7.127 3.162 -2.370 1.00 55.15 C ATOM 28 CE3 TRP A 3 7.618 4.645 -4.212 1.00 43.42 C ATOM 29 CZ2 TRP A 3 8.222 2.356 -2.668 1.00 42.32 C ATOM 30 CZ3 TRP A 3 8.706 3.845 -4.506 1.00 75.22 C ATOM 31 CH2 TRP A 3 8.999 2.711 -3.737 1.00 62.35 C ATOM 0 H TRP A 3 3.134 4.459 -2.641 1.00 63.15 H new ATOM 0 HA TRP A 3 3.264 6.749 -4.220 1.00 52.43 H new ATOM 0 HB2 TRP A 3 5.645 6.819 -3.416 1.00 43.21 H new ATOM 0 HB3 TRP A 3 4.459 6.607 -2.143 1.00 43.21 H new ATOM 0 HD1 TRP A 3 4.452 4.249 -0.833 1.00 51.43 H new ATOM 0 HE1 TRP A 3 6.163 2.317 -0.668 1.00 60.21 H new ATOM 0 HE3 TRP A 3 7.399 5.516 -4.812 1.00 43.42 H new ATOM 0 HZ2 TRP A 3 8.450 1.482 -2.077 1.00 42.32 H new ATOM 0 HZ3 TRP A 3 9.341 4.098 -5.342 1.00 75.22 H new ATOM 0 HH2 TRP A 3 9.855 2.105 -3.993 1.00 62.35 H new ATOM 42 N LYS A 4 4.570 4.127 -5.606 1.00 43.42 N ATOM 43 CA LYS A 4 5.167 3.606 -6.830 1.00 5.01 C ATOM 44 C LYS A 4 4.311 3.952 -8.044 1.00 11.23 C ATOM 45 O LYS A 4 4.818 4.437 -9.055 1.00 34.44 O ATOM 46 CB LYS A 4 5.341 2.089 -6.731 1.00 20.21 C ATOM 47 CG LYS A 4 5.917 1.628 -5.403 1.00 71.22 C ATOM 48 CD LYS A 4 4.838 1.066 -4.492 1.00 42.13 C ATOM 49 CE LYS A 4 5.077 -0.405 -4.187 1.00 52.20 C ATOM 50 NZ LYS A 4 4.722 -1.276 -5.342 1.00 12.44 N ATOM 0 H LYS A 4 4.229 3.410 -4.965 1.00 43.42 H new ATOM 0 HA LYS A 4 6.145 4.071 -6.953 1.00 5.01 H new ATOM 0 HB2 LYS A 4 4.374 1.610 -6.884 1.00 20.21 H new ATOM 0 HB3 LYS A 4 5.994 1.753 -7.537 1.00 20.21 H new ATOM 0 HG2 LYS A 4 6.678 0.868 -5.580 1.00 71.22 H new ATOM 0 HG3 LYS A 4 6.411 2.465 -4.910 1.00 71.22 H new ATOM 0 HD2 LYS A 4 4.815 1.633 -3.561 1.00 42.13 H new ATOM 0 HD3 LYS A 4 3.863 1.187 -4.963 1.00 42.13 H new ATOM 0 HE2 LYS A 4 6.125 -0.556 -3.927 1.00 52.20 H new ATOM 0 HE3 LYS A 4 4.487 -0.696 -3.318 1.00 52.20 H new ATOM 0 HZ1 LYS A 4 4.899 -2.270 -5.094 1.00 12.44 H new ATOM 0 HZ2 LYS A 4 3.716 -1.151 -5.575 1.00 12.44 H new ATOM 0 HZ3 LYS A 4 5.303 -1.016 -6.165 1.00 12.44 H new ATOM 64 N ASN A 5 3.010 3.701 -7.935 1.00 42.43 N ATOM 65 CA ASN A 5 2.083 3.988 -9.024 1.00 63.33 C ATOM 66 C ASN A 5 1.927 5.492 -9.224 1.00 43.25 C ATOM 67 O ASN A 5 1.542 5.949 -10.301 1.00 2.52 O ATOM 68 CB ASN A 5 0.719 3.356 -8.740 1.00 62.42 C ATOM 69 CG ASN A 5 0.825 1.882 -8.399 1.00 72.32 C ATOM 70 OD1 ASN A 5 0.880 1.576 -7.108 1.00 70.33 O flip ATOM 71 ND2 ASN A 5 0.856 1.029 -9.286 1.00 70.21 N flip ATOM 0 H ASN A 5 2.574 3.300 -7.105 1.00 42.43 H new ATOM 0 HA ASN A 5 2.492 3.559 -9.939 1.00 63.33 H new ATOM 0 HB2 ASN A 5 0.242 3.884 -7.914 1.00 62.42 H new ATOM 0 HB3 ASN A 5 0.076 3.479 -9.611 1.00 62.42 H new ATOM 0 HD21 ASN A 5 0.811 1.310 -10.266 1.00 70.21 H new ATOM 0 HD22 ASN A 5 0.927 0.041 -9.041 1.00 70.21 H new ATOM 78 N PHE A 6 2.230 6.257 -8.181 1.00 33.14 N ATOM 79 CA PHE A 6 2.123 7.710 -8.241 1.00 50.00 C ATOM 80 C PHE A 6 3.377 8.322 -8.858 1.00 50.24 C ATOM 81 O PHE A 6 3.296 9.108 -9.802 1.00 45.33 O ATOM 82 CB PHE A 6 1.897 8.285 -6.841 1.00 64.30 C ATOM 83 CG PHE A 6 2.014 9.781 -6.781 1.00 71.03 C ATOM 84 CD1 PHE A 6 1.069 10.588 -7.395 1.00 22.32 C ATOM 85 CD2 PHE A 6 3.069 10.381 -6.112 1.00 75.30 C ATOM 86 CE1 PHE A 6 1.173 11.965 -7.341 1.00 62.05 C ATOM 87 CE2 PHE A 6 3.177 11.757 -6.055 1.00 5.31 C ATOM 88 CZ PHE A 6 2.229 12.550 -6.671 1.00 44.44 C ATOM 0 H PHE A 6 2.552 5.895 -7.283 1.00 33.14 H new ATOM 0 HA PHE A 6 1.269 7.961 -8.871 1.00 50.00 H new ATOM 0 HB2 PHE A 6 0.907 7.992 -6.492 1.00 64.30 H new ATOM 0 HB3 PHE A 6 2.620 7.844 -6.155 1.00 64.30 H new ATOM 0 HD1 PHE A 6 0.242 10.135 -7.922 1.00 22.32 H new ATOM 0 HD2 PHE A 6 3.815 9.766 -5.630 1.00 75.30 H new ATOM 0 HE1 PHE A 6 0.429 12.583 -7.822 1.00 62.05 H new ATOM 0 HE2 PHE A 6 4.003 12.213 -5.529 1.00 5.31 H new ATOM 0 HZ PHE A 6 2.313 13.626 -6.629 1.00 44.44 H new ATOM 98 N TRP A 7 4.534 7.957 -8.318 1.00 73.41 N ATOM 99 CA TRP A 7 5.805 8.470 -8.815 1.00 23.01 C ATOM 100 C TRP A 7 5.925 8.262 -10.321 1.00 3.15 C ATOM 101 O TRP A 7 6.288 9.180 -11.056 1.00 64.21 O ATOM 102 CB TRP A 7 6.970 7.785 -8.098 1.00 62.15 C ATOM 103 CG TRP A 7 7.611 8.644 -7.051 1.00 1.11 C ATOM 104 CD1 TRP A 7 7.725 8.365 -5.719 1.00 63.40 C ATOM 105 CD2 TRP A 7 8.224 9.923 -7.249 1.00 30.24 C ATOM 106 NE1 TRP A 7 8.372 9.393 -5.077 1.00 22.22 N ATOM 107 CE2 TRP A 7 8.689 10.360 -5.993 1.00 44.31 C ATOM 108 CE3 TRP A 7 8.427 10.740 -8.364 1.00 71.20 C ATOM 109 CZ2 TRP A 7 9.343 11.578 -5.825 1.00 12.22 C ATOM 110 CZ3 TRP A 7 9.075 11.948 -8.195 1.00 42.43 C ATOM 111 CH2 TRP A 7 9.528 12.358 -6.934 1.00 13.10 C ATOM 0 H TRP A 7 4.618 7.308 -7.536 1.00 73.41 H new ATOM 0 HA TRP A 7 5.841 9.540 -8.612 1.00 23.01 H new ATOM 0 HB2 TRP A 7 6.612 6.866 -7.634 1.00 62.15 H new ATOM 0 HB3 TRP A 7 7.722 7.499 -8.833 1.00 62.15 H new ATOM 0 HD1 TRP A 7 7.360 7.468 -5.241 1.00 63.40 H new ATOM 0 HE1 TRP A 7 8.582 9.430 -4.080 1.00 22.22 H new ATOM 0 HE3 TRP A 7 8.083 10.432 -9.341 1.00 71.20 H new ATOM 0 HZ2 TRP A 7 9.692 11.896 -4.854 1.00 12.22 H new ATOM 0 HZ3 TRP A 7 9.235 12.588 -9.050 1.00 42.43 H new ATOM 0 HH2 TRP A 7 10.033 13.308 -6.835 1.00 13.10 H new ATOM 122 N SER A 8 5.618 7.051 -10.773 1.00 30.42 N ATOM 123 CA SER A 8 5.695 6.722 -12.191 1.00 62.14 C ATOM 124 C SER A 8 4.648 7.496 -12.986 1.00 51.01 C ATOM 125 O SER A 8 4.888 7.896 -14.125 1.00 74.45 O ATOM 126 CB SER A 8 5.501 5.219 -12.400 1.00 24.45 C ATOM 127 OG SER A 8 4.140 4.854 -12.249 1.00 42.33 O ATOM 0 H SER A 8 5.313 6.281 -10.177 1.00 30.42 H new ATOM 0 HA SER A 8 6.684 7.007 -12.551 1.00 62.14 H new ATOM 0 HB2 SER A 8 5.847 4.939 -13.395 1.00 24.45 H new ATOM 0 HB3 SER A 8 6.110 4.668 -11.684 1.00 24.45 H new ATOM 0 HG SER A 8 4.043 3.889 -12.389 1.00 42.33 H new ATOM 133 N SER A 9 3.485 7.704 -12.376 1.00 24.30 N ATOM 134 CA SER A 9 2.399 8.426 -13.027 1.00 11.42 C ATOM 135 C SER A 9 2.855 9.815 -13.464 1.00 64.12 C ATOM 136 O SER A 9 2.267 10.421 -14.361 1.00 64.21 O ATOM 137 CB SER A 9 1.200 8.545 -12.084 1.00 21.23 C ATOM 138 OG SER A 9 0.108 9.181 -12.725 1.00 32.52 O ATOM 0 H SER A 9 3.271 7.382 -11.432 1.00 24.30 H new ATOM 0 HA SER A 9 2.102 7.864 -13.913 1.00 11.42 H new ATOM 0 HB2 SER A 9 0.900 7.553 -11.746 1.00 21.23 H new ATOM 0 HB3 SER A 9 1.485 9.111 -11.198 1.00 21.23 H new ATOM 0 HG SER A 9 -0.646 9.243 -12.102 1.00 32.52 H new ATOM 144 N LEU A 10 3.907 10.313 -12.825 1.00 5.45 N ATOM 145 CA LEU A 10 4.445 11.631 -13.146 1.00 72.02 C ATOM 146 C LEU A 10 5.404 11.554 -14.330 1.00 33.21 C ATOM 147 O LEU A 10 5.280 12.312 -15.292 1.00 2.11 O ATOM 148 CB LEU A 10 5.163 12.221 -11.931 1.00 53.33 C ATOM 149 CG LEU A 10 4.362 12.254 -10.629 1.00 21.00 C ATOM 150 CD1 LEU A 10 5.255 11.919 -9.445 1.00 4.34 C ATOM 151 CD2 LEU A 10 3.709 13.615 -10.439 1.00 14.03 C ATOM 0 H LEU A 10 4.405 9.824 -12.081 1.00 5.45 H new ATOM 0 HA LEU A 10 3.612 12.280 -13.418 1.00 72.02 H new ATOM 0 HB2 LEU A 10 6.074 11.648 -11.759 1.00 53.33 H new ATOM 0 HB3 LEU A 10 5.467 13.239 -12.173 1.00 53.33 H new ATOM 0 HG LEU A 10 3.576 11.502 -10.689 1.00 21.00 H new ATOM 0 HD11 LEU A 10 4.668 11.947 -8.527 1.00 4.34 H new ATOM 0 HD12 LEU A 10 5.675 10.922 -9.577 1.00 4.34 H new ATOM 0 HD13 LEU A 10 6.063 12.647 -9.381 1.00 4.34 H new ATOM 0 HD21 LEU A 10 3.143 13.620 -9.507 1.00 14.03 H new ATOM 0 HD22 LEU A 10 4.479 14.386 -10.400 1.00 14.03 H new ATOM 0 HD23 LEU A 10 3.037 13.816 -11.273 1.00 14.03 H new ATOM 163 N ARG A 11 6.357 10.632 -14.253 1.00 64.50 N ATOM 164 CA ARG A 11 7.337 10.454 -15.318 1.00 53.55 C ATOM 165 C ARG A 11 6.666 9.962 -16.597 1.00 73.23 C ATOM 166 O ARG A 11 7.092 10.295 -17.703 1.00 51.03 O ATOM 167 CB ARG A 11 8.420 9.466 -14.885 1.00 25.40 C ATOM 168 CG ARG A 11 7.980 8.012 -14.950 1.00 42.32 C ATOM 169 CD ARG A 11 9.108 7.070 -14.560 1.00 45.40 C ATOM 170 NE ARG A 11 8.607 5.786 -14.080 1.00 24.55 N ATOM 171 CZ ARG A 11 8.190 4.813 -14.882 1.00 55.01 C ATOM 172 NH1 ARG A 11 8.213 4.978 -16.197 1.00 40.44 N ATOM 173 NH2 ARG A 11 7.747 3.672 -14.369 1.00 64.13 N ATOM 0 H ARG A 11 6.472 9.996 -13.464 1.00 64.50 H new ATOM 0 HA ARG A 11 7.798 11.421 -15.518 1.00 53.55 H new ATOM 0 HB2 ARG A 11 9.297 9.600 -15.519 1.00 25.40 H new ATOM 0 HB3 ARG A 11 8.726 9.699 -13.865 1.00 25.40 H new ATOM 0 HG2 ARG A 11 7.130 7.858 -14.285 1.00 42.32 H new ATOM 0 HG3 ARG A 11 7.642 7.778 -15.959 1.00 42.32 H new ATOM 0 HD2 ARG A 11 9.758 6.907 -15.420 1.00 45.40 H new ATOM 0 HD3 ARG A 11 9.716 7.535 -13.784 1.00 45.40 H new ATOM 0 HE ARG A 11 8.575 5.627 -13.073 1.00 24.55 H new ATOM 0 HH11 ARG A 11 8.552 5.854 -16.595 1.00 40.44 H new ATOM 0 HH12 ARG A 11 7.892 4.229 -16.811 1.00 40.44 H new ATOM 0 HH21 ARG A 11 7.726 3.542 -13.358 1.00 64.13 H new ATOM 0 HH22 ARG A 11 7.427 2.926 -14.986 1.00 64.13 H new ATOM 187 N LYS A 12 5.614 9.166 -16.438 1.00 73.14 N ATOM 188 CA LYS A 12 4.882 8.627 -17.579 1.00 22.02 C ATOM 189 C LYS A 12 4.058 9.715 -18.260 1.00 30.22 C ATOM 190 O LYS A 12 3.762 9.629 -19.451 1.00 31.22 O ATOM 191 CB LYS A 12 3.968 7.485 -17.131 1.00 33.33 C ATOM 192 CG LYS A 12 4.716 6.218 -16.755 1.00 65.44 C ATOM 193 CD LYS A 12 3.891 4.975 -17.046 1.00 43.34 C ATOM 194 CE LYS A 12 4.429 3.762 -16.302 1.00 54.45 C ATOM 195 NZ LYS A 12 3.415 2.675 -16.208 1.00 40.45 N ATOM 0 H LYS A 12 5.249 8.880 -15.530 1.00 73.14 H new ATOM 0 HA LYS A 12 5.608 8.243 -18.296 1.00 22.02 H new ATOM 0 HB2 LYS A 12 3.379 7.816 -16.276 1.00 33.33 H new ATOM 0 HB3 LYS A 12 3.265 7.258 -17.933 1.00 33.33 H new ATOM 0 HG2 LYS A 12 5.654 6.171 -17.308 1.00 65.44 H new ATOM 0 HG3 LYS A 12 4.972 6.246 -15.696 1.00 65.44 H new ATOM 0 HD2 LYS A 12 2.854 5.149 -16.758 1.00 43.34 H new ATOM 0 HD3 LYS A 12 3.895 4.777 -18.118 1.00 43.34 H new ATOM 0 HE2 LYS A 12 5.317 3.388 -16.812 1.00 54.45 H new ATOM 0 HE3 LYS A 12 4.738 4.058 -15.300 1.00 54.45 H new ATOM 0 HZ1 LYS A 12 3.820 1.866 -15.694 1.00 40.45 H new ATOM 0 HZ2 LYS A 12 2.578 3.024 -15.699 1.00 40.45 H new ATOM 0 HZ3 LYS A 12 3.139 2.374 -17.164 1.00 40.45 H new ATOM 209 N GLY A 13 3.691 10.739 -17.496 1.00 4.35 N ATOM 210 CA GLY A 13 2.906 11.830 -18.043 1.00 61.23 C ATOM 211 C GLY A 13 3.767 12.896 -18.691 1.00 41.00 C ATOM 212 O GLY A 13 3.346 13.549 -19.646 1.00 72.11 O ATOM 0 H GLY A 13 3.923 10.833 -16.507 1.00 4.35 H new ATOM 0 HA2 GLY A 13 2.206 11.436 -18.779 1.00 61.23 H new ATOM 0 HA3 GLY A 13 2.312 12.281 -17.248 1.00 61.23 H new ATOM 216 N PHE A 14 4.976 13.075 -18.170 1.00 64.11 N ATOM 217 CA PHE A 14 5.898 14.072 -18.702 1.00 63.31 C ATOM 218 C PHE A 14 6.598 13.552 -19.955 1.00 15.01 C ATOM 219 O PHE A 14 6.978 14.326 -20.833 1.00 51.52 O ATOM 220 CB PHE A 14 6.937 14.452 -17.645 1.00 42.11 C ATOM 221 CG PHE A 14 6.396 15.348 -16.568 1.00 41.31 C ATOM 222 CD1 PHE A 14 5.834 16.574 -16.886 1.00 0.10 C ATOM 223 CD2 PHE A 14 6.450 14.965 -15.238 1.00 2.14 C ATOM 224 CE1 PHE A 14 5.335 17.401 -15.897 1.00 52.23 C ATOM 225 CE2 PHE A 14 5.952 15.788 -14.245 1.00 23.41 C ATOM 226 CZ PHE A 14 5.395 17.008 -14.575 1.00 21.41 C ATOM 0 H PHE A 14 5.340 12.543 -17.380 1.00 64.11 H new ATOM 0 HA PHE A 14 5.321 14.957 -18.970 1.00 63.31 H new ATOM 0 HB2 PHE A 14 7.328 13.543 -17.188 1.00 42.11 H new ATOM 0 HB3 PHE A 14 7.775 14.949 -18.133 1.00 42.11 H new ATOM 0 HD1 PHE A 14 5.785 16.887 -17.918 1.00 0.10 H new ATOM 0 HD2 PHE A 14 6.886 14.013 -14.974 1.00 2.14 H new ATOM 0 HE1 PHE A 14 4.899 18.354 -16.158 1.00 52.23 H new ATOM 0 HE2 PHE A 14 5.999 15.477 -13.212 1.00 23.41 H new ATOM 0 HZ PHE A 14 5.007 17.653 -13.800 1.00 21.41 H new ATOM 236 N TYR A 15 6.764 12.236 -20.029 1.00 53.33 N ATOM 237 CA TYR A 15 7.420 11.612 -21.172 1.00 53.22 C ATOM 238 C TYR A 15 6.610 11.824 -22.448 1.00 33.23 C ATOM 239 O TYR A 15 7.150 11.784 -23.553 1.00 72.33 O ATOM 240 CB TYR A 15 7.614 10.116 -20.921 1.00 4.02 C ATOM 241 CG TYR A 15 9.066 9.698 -20.851 1.00 33.41 C ATOM 242 CD1 TYR A 15 9.888 9.780 -21.968 1.00 74.20 C ATOM 243 CD2 TYR A 15 9.615 9.221 -19.667 1.00 62.00 C ATOM 244 CE1 TYR A 15 11.214 9.398 -21.909 1.00 32.13 C ATOM 245 CE2 TYR A 15 10.941 8.838 -19.598 1.00 51.11 C ATOM 246 CZ TYR A 15 11.736 8.928 -20.722 1.00 31.04 C ATOM 247 OH TYR A 15 13.057 8.548 -20.658 1.00 71.11 O ATOM 0 H TYR A 15 6.453 11.581 -19.311 1.00 53.33 H new ATOM 0 HA TYR A 15 8.395 12.082 -21.300 1.00 53.22 H new ATOM 0 HB2 TYR A 15 7.121 9.846 -19.987 1.00 4.02 H new ATOM 0 HB3 TYR A 15 7.121 9.556 -21.715 1.00 4.02 H new ATOM 0 HD1 TYR A 15 9.483 10.149 -22.899 1.00 74.20 H new ATOM 0 HD2 TYR A 15 8.995 9.148 -18.786 1.00 62.00 H new ATOM 0 HE1 TYR A 15 11.839 9.467 -22.787 1.00 32.13 H new ATOM 0 HE2 TYR A 15 11.353 8.470 -18.670 1.00 51.11 H new ATOM 0 HH TYR A 15 13.266 8.242 -19.751 1.00 71.11 H new ATOM 257 N ASP A 16 5.311 12.050 -22.285 1.00 32.31 N ATOM 258 CA ASP A 16 4.425 12.270 -23.422 1.00 34.20 C ATOM 259 C ASP A 16 4.925 13.424 -24.286 1.00 31.55 C ATOM 260 O ASP A 16 4.643 13.485 -25.481 1.00 71.14 O ATOM 261 CB ASP A 16 3.002 12.557 -22.939 1.00 42.31 C ATOM 262 CG ASP A 16 2.372 11.363 -22.251 1.00 73.51 C ATOM 263 OD1 ASP A 16 2.992 10.279 -22.258 1.00 2.15 O ATOM 264 OD2 ASP A 16 1.257 11.511 -21.707 1.00 21.40 O ATOM 0 H ASP A 16 4.848 12.086 -21.377 1.00 32.31 H new ATOM 0 HA ASP A 16 4.419 11.363 -24.027 1.00 34.20 H new ATOM 0 HB2 ASP A 16 3.019 13.402 -22.251 1.00 42.31 H new ATOM 0 HB3 ASP A 16 2.385 12.850 -23.789 1.00 42.31 H new ATOM 269 N GLY A 17 5.669 14.338 -23.670 1.00 32.30 N ATOM 270 CA GLY A 17 6.195 15.478 -24.397 1.00 64.12 C ATOM 271 C GLY A 17 6.306 16.717 -23.531 1.00 41.13 C ATOM 272 O GLY A 17 6.993 17.673 -23.890 1.00 23.40 O ATOM 0 H GLY A 17 5.917 14.309 -22.681 1.00 32.30 H new ATOM 0 HA2 GLY A 17 7.178 15.228 -24.796 1.00 64.12 H new ATOM 0 HA3 GLY A 17 5.550 15.691 -25.249 1.00 64.12 H new ATOM 276 N GLU A 18 5.626 16.702 -22.389 1.00 23.41 N ATOM 277 CA GLU A 18 5.650 17.835 -21.471 1.00 62.43 C ATOM 278 C GLU A 18 7.051 18.045 -20.903 1.00 53.32 C ATOM 279 O GLU A 18 7.404 19.148 -20.487 1.00 13.21 O ATOM 280 CB GLU A 18 4.653 17.617 -20.331 1.00 51.24 C ATOM 281 CG GLU A 18 3.216 17.467 -20.801 1.00 34.35 C ATOM 282 CD GLU A 18 2.453 18.777 -20.775 1.00 44.42 C ATOM 283 OE1 GLU A 18 2.972 19.775 -21.319 1.00 2.25 O ATOM 284 OE2 GLU A 18 1.339 18.806 -20.212 1.00 61.34 O ATOM 0 H GLU A 18 5.052 15.918 -22.077 1.00 23.41 H new ATOM 0 HA GLU A 18 5.365 18.728 -22.028 1.00 62.43 H new ATOM 0 HB2 GLU A 18 4.940 16.725 -19.774 1.00 51.24 H new ATOM 0 HB3 GLU A 18 4.715 18.457 -19.640 1.00 51.24 H new ATOM 0 HG2 GLU A 18 3.209 17.067 -21.815 1.00 34.35 H new ATOM 0 HG3 GLU A 18 2.705 16.741 -20.169 1.00 34.35 H new ATOM 291 N ALA A 19 7.844 16.979 -20.889 1.00 72.13 N ATOM 292 CA ALA A 19 9.206 17.046 -20.374 1.00 54.32 C ATOM 293 C ALA A 19 10.009 18.130 -21.086 1.00 33.13 C ATOM 294 O ALA A 19 10.970 18.666 -20.536 1.00 13.02 O ATOM 295 CB ALA A 19 9.892 15.696 -20.520 1.00 3.44 C ATOM 0 H ALA A 19 7.567 16.058 -21.229 1.00 72.13 H new ATOM 0 HA ALA A 19 9.156 17.303 -19.316 1.00 54.32 H new ATOM 0 HB1 ALA A 19 10.908 15.760 -20.131 1.00 3.44 H new ATOM 0 HB2 ALA A 19 9.337 14.943 -19.960 1.00 3.44 H new ATOM 0 HB3 ALA A 19 9.923 15.416 -21.573 1.00 3.44 H new ATOM 301 N GLY A 20 9.608 18.447 -22.313 1.00 42.33 N ATOM 302 CA GLY A 20 10.302 19.465 -23.080 1.00 45.02 C ATOM 303 C GLY A 20 9.362 20.519 -23.631 1.00 31.52 C ATOM 304 O GLY A 20 9.609 21.716 -23.488 1.00 14.22 O ATOM 0 H GLY A 20 8.815 18.017 -22.790 1.00 42.33 H new ATOM 0 HA2 GLY A 20 11.050 19.944 -22.448 1.00 45.02 H new ATOM 0 HA3 GLY A 20 10.836 18.993 -23.904 1.00 45.02 H new ATOM 308 N ARG A 21 8.282 20.072 -24.263 1.00 54.55 N ATOM 309 CA ARG A 21 7.302 20.986 -24.840 1.00 64.22 C ATOM 310 C ARG A 21 6.827 21.999 -23.803 1.00 32.21 C ATOM 311 O ARG A 21 6.761 23.197 -24.076 1.00 30.13 O ATOM 312 CB ARG A 21 6.108 20.205 -25.391 1.00 72.02 C ATOM 313 CG ARG A 21 5.576 20.753 -26.705 1.00 54.31 C ATOM 314 CD ARG A 21 4.101 20.430 -26.887 1.00 71.00 C ATOM 315 NE ARG A 21 3.269 21.085 -25.881 1.00 52.14 N ATOM 316 CZ ARG A 21 1.954 21.234 -25.999 1.00 20.11 C ATOM 317 NH1 ARG A 21 1.325 20.776 -27.073 1.00 1.34 N ATOM 318 NH2 ARG A 21 1.266 21.841 -25.041 1.00 14.31 N ATOM 0 H ARG A 21 8.063 19.084 -24.389 1.00 54.55 H new ATOM 0 HA ARG A 21 7.782 21.526 -25.656 1.00 64.22 H new ATOM 0 HB2 ARG A 21 6.399 19.164 -25.533 1.00 72.02 H new ATOM 0 HB3 ARG A 21 5.307 20.214 -24.652 1.00 72.02 H new ATOM 0 HG2 ARG A 21 5.719 21.833 -26.735 1.00 54.31 H new ATOM 0 HG3 ARG A 21 6.146 20.333 -27.533 1.00 54.31 H new ATOM 0 HD2 ARG A 21 3.781 20.743 -27.881 1.00 71.00 H new ATOM 0 HD3 ARG A 21 3.956 19.351 -26.830 1.00 71.00 H new ATOM 0 HE ARG A 21 3.722 21.448 -25.042 1.00 52.14 H new ATOM 0 HH11 ARG A 21 1.851 20.308 -27.811 1.00 1.34 H new ATOM 0 HH12 ARG A 21 0.315 20.892 -27.161 1.00 1.34 H new ATOM 0 HH21 ARG A 21 1.746 22.194 -24.213 1.00 14.31 H new ATOM 0 HH22 ARG A 21 0.257 21.955 -25.132 1.00 14.31 H new ATOM 332 N ALA A 22 6.496 21.508 -22.613 1.00 1.42 N ATOM 333 CA ALA A 22 6.028 22.370 -21.535 1.00 2.54 C ATOM 334 C ALA A 22 7.136 23.303 -21.057 1.00 24.21 C ATOM 335 O ALA A 22 6.869 24.339 -20.448 1.00 31.02 O ATOM 336 CB ALA A 22 5.506 21.532 -20.377 1.00 51.03 C ATOM 0 H ALA A 22 6.543 20.518 -22.371 1.00 1.42 H new ATOM 0 HA ALA A 22 5.214 22.983 -21.922 1.00 2.54 H new ATOM 0 HB1 ALA A 22 5.160 22.189 -19.579 1.00 51.03 H new ATOM 0 HB2 ALA A 22 4.678 20.912 -20.721 1.00 51.03 H new ATOM 0 HB3 ALA A 22 6.305 20.894 -20.000 1.00 51.03 H new ATOM 342 N ILE A 23 8.380 22.928 -21.336 1.00 61.33 N ATOM 343 CA ILE A 23 9.528 23.731 -20.935 1.00 41.20 C ATOM 344 C ILE A 23 9.672 24.965 -21.820 1.00 33.04 C ATOM 345 O ILE A 23 10.295 25.952 -21.429 1.00 14.42 O ATOM 346 CB ILE A 23 10.834 22.916 -20.994 1.00 13.41 C ATOM 347 CG1 ILE A 23 10.657 21.577 -20.275 1.00 45.04 C ATOM 348 CG2 ILE A 23 11.979 23.707 -20.379 1.00 64.44 C ATOM 349 CD1 ILE A 23 10.242 21.718 -18.828 1.00 2.03 C ATOM 0 H ILE A 23 8.618 22.073 -21.838 1.00 61.33 H new ATOM 0 HA ILE A 23 9.350 24.043 -19.906 1.00 41.20 H new ATOM 0 HB ILE A 23 11.075 22.717 -22.038 1.00 13.41 H new ATOM 0 HG12 ILE A 23 9.908 20.987 -20.803 1.00 45.04 H new ATOM 0 HG13 ILE A 23 11.594 21.021 -20.323 1.00 45.04 H new ATOM 0 HG21 ILE A 23 12.895 23.119 -20.428 1.00 64.44 H new ATOM 0 HG22 ILE A 23 12.116 24.638 -20.930 1.00 64.44 H new ATOM 0 HG23 ILE A 23 11.748 23.932 -19.338 1.00 64.44 H new ATOM 0 HD11 ILE A 23 10.135 20.729 -18.382 1.00 2.03 H new ATOM 0 HD12 ILE A 23 11.001 22.281 -18.285 1.00 2.03 H new ATOM 0 HD13 ILE A 23 9.290 22.246 -18.772 1.00 2.03 H new ATOM 361 N ARG A 24 9.090 24.902 -23.013 1.00 32.13 N ATOM 362 CA ARG A 24 9.152 26.014 -23.953 1.00 43.30 C ATOM 363 C ARG A 24 10.599 26.420 -24.220 1.00 12.01 C ATOM 364 O ARG A 24 10.877 27.565 -24.576 1.00 1.32 O ATOM 365 CB ARG A 24 8.367 27.211 -23.413 1.00 70.01 C ATOM 366 CG ARG A 24 6.916 27.241 -23.865 1.00 1.32 C ATOM 367 CD ARG A 24 6.075 26.226 -23.107 1.00 63.31 C ATOM 368 NE ARG A 24 4.944 25.751 -23.900 1.00 2.22 N ATOM 369 CZ ARG A 24 3.863 25.188 -23.373 1.00 73.41 C ATOM 370 NH1 ARG A 24 3.766 25.029 -22.060 1.00 41.53 N ATOM 371 NH2 ARG A 24 2.875 24.781 -24.160 1.00 53.32 N ATOM 0 H ARG A 24 8.570 24.092 -23.351 1.00 32.13 H new ATOM 0 HA ARG A 24 8.704 25.688 -24.892 1.00 43.30 H new ATOM 0 HB2 ARG A 24 8.399 27.194 -22.324 1.00 70.01 H new ATOM 0 HB3 ARG A 24 8.857 28.131 -23.732 1.00 70.01 H new ATOM 0 HG2 ARG A 24 6.507 28.240 -23.713 1.00 1.32 H new ATOM 0 HG3 ARG A 24 6.862 27.034 -24.934 1.00 1.32 H new ATOM 0 HD2 ARG A 24 6.699 25.379 -22.822 1.00 63.31 H new ATOM 0 HD3 ARG A 24 5.708 26.676 -22.185 1.00 63.31 H new ATOM 0 HE ARG A 24 4.987 25.858 -24.914 1.00 2.22 H new ATOM 0 HH11 ARG A 24 4.523 25.340 -21.451 1.00 41.53 H new ATOM 0 HH12 ARG A 24 2.934 24.596 -21.659 1.00 41.53 H new ATOM 0 HH21 ARG A 24 2.946 24.901 -25.171 1.00 53.32 H new ATOM 0 HH22 ARG A 24 2.045 24.349 -23.754 1.00 53.32 H new ATOM 385 N ARG A 25 11.515 25.474 -24.045 1.00 23.41 N ATOM 386 CA ARG A 25 12.933 25.733 -24.265 1.00 30.01 C ATOM 387 C ARG A 25 13.166 26.345 -25.643 1.00 42.01 C ATOM 388 O ARG A 25 13.243 27.565 -25.786 1.00 52.41 O ATOM 389 CB ARG A 25 13.737 24.439 -24.127 1.00 44.00 C ATOM 390 CG ARG A 25 14.293 24.213 -22.730 1.00 51.24 C ATOM 391 CD ARG A 25 15.770 23.854 -22.770 1.00 1.33 C ATOM 392 NE ARG A 25 16.013 22.615 -23.504 1.00 11.24 N ATOM 393 CZ ARG A 25 17.216 22.073 -23.653 1.00 4.15 C ATOM 394 NH1 ARG A 25 18.281 22.658 -23.121 1.00 30.23 N ATOM 395 NH2 ARG A 25 17.357 20.943 -24.334 1.00 52.42 N ATOM 0 H ARG A 25 11.301 24.521 -23.751 1.00 23.41 H new ATOM 0 HA ARG A 25 13.269 26.443 -23.509 1.00 30.01 H new ATOM 0 HB2 ARG A 25 13.101 23.596 -24.397 1.00 44.00 H new ATOM 0 HB3 ARG A 25 14.562 24.456 -24.839 1.00 44.00 H new ATOM 0 HG2 ARG A 25 14.152 25.113 -22.131 1.00 51.24 H new ATOM 0 HG3 ARG A 25 13.736 23.414 -22.240 1.00 51.24 H new ATOM 0 HD2 ARG A 25 16.328 24.666 -23.236 1.00 1.33 H new ATOM 0 HD3 ARG A 25 16.146 23.752 -21.752 1.00 1.33 H new ATOM 0 HE ARG A 25 15.215 22.140 -23.925 1.00 11.24 H new ATOM 0 HH11 ARG A 25 18.177 23.526 -22.596 1.00 30.23 H new ATOM 0 HH12 ARG A 25 19.204 22.240 -23.237 1.00 30.23 H new ATOM 0 HH21 ARG A 25 16.541 20.489 -24.744 1.00 52.42 H new ATOM 0 HH22 ARG A 25 18.282 20.528 -24.448 1.00 52.42 H new TER 409 ARG A 25