USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 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+ -114:sc= 0.0851 (180deg=0) USER MOD Single : A 2 MET CE :methyl 171:sc= 0 (180deg=-0.113) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00502 USER MOD Single : A 8 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0606) USER MOD Single : A 9 GLN : amide:sc= -0.77 K(o=-0.77,f=-4.7!) USER MOD Single : A 15 ASN : amide:sc= -0.0276 X(o=-0.028,f=-0.3) USER MOD Single : A 18 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.16) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.97) USER MOD Single : A 23 THR OG1 : rot 43:sc= 1.1 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.823 5.257 -1.180 1.00 41.43 N ATOM 2 CA ALA A 1 2.550 4.982 -2.413 1.00 71.14 C ATOM 3 C ALA A 1 1.810 3.960 -3.270 1.00 22.21 C ATOM 4 O ALA A 1 0.927 3.253 -2.785 1.00 64.31 O ATOM 5 CB ALA A 1 3.956 4.492 -2.099 1.00 74.33 C ATOM 0 H1 ALA A 1 1.491 6.243 -1.185 1.00 41.43 H new ATOM 0 H2 ALA A 1 1.006 4.617 -1.109 1.00 41.43 H new ATOM 0 H3 ALA A 1 2.452 5.107 -0.365 1.00 41.43 H new ATOM 0 HA ALA A 1 2.619 5.910 -2.980 1.00 71.14 H new ATOM 0 HB1 ALA A 1 4.487 4.291 -3.029 1.00 74.33 H new ATOM 0 HB2 ALA A 1 4.490 5.256 -1.534 1.00 74.33 H new ATOM 0 HB3 ALA A 1 3.899 3.578 -1.508 1.00 74.33 H new ATOM 11 N MET A 2 2.176 3.888 -4.546 1.00 11.24 N ATOM 12 CA MET A 2 1.546 2.951 -5.469 1.00 44.52 C ATOM 13 C MET A 2 2.538 1.883 -5.920 1.00 13.13 C ATOM 14 O MET A 2 3.536 2.185 -6.574 1.00 72.31 O ATOM 15 CB MET A 2 0.993 3.696 -6.686 1.00 21.22 C ATOM 16 CG MET A 2 1.959 4.717 -7.265 1.00 10.05 C ATOM 17 SD MET A 2 1.422 5.352 -8.865 1.00 24.43 S ATOM 18 CE MET A 2 -0.046 6.263 -8.393 1.00 24.24 C ATOM 0 H MET A 2 2.905 4.467 -4.964 1.00 11.24 H new ATOM 0 HA MET A 2 0.724 2.461 -4.947 1.00 44.52 H new ATOM 0 HB2 MET A 2 0.736 2.972 -7.459 1.00 21.22 H new ATOM 0 HB3 MET A 2 0.069 4.201 -6.403 1.00 21.22 H new ATOM 0 HG2 MET A 2 2.066 5.547 -6.567 1.00 10.05 H new ATOM 0 HG3 MET A 2 2.943 4.261 -7.371 1.00 10.05 H new ATOM 0 HE1 MET A 2 -0.403 6.844 -9.243 1.00 24.24 H new ATOM 0 HE2 MET A 2 -0.822 5.565 -8.080 1.00 24.24 H new ATOM 0 HE3 MET A 2 0.192 6.935 -7.568 1.00 24.24 H new ATOM 28 N VAL A 3 2.256 0.633 -5.565 1.00 0.42 N ATOM 29 CA VAL A 3 3.123 -0.480 -5.933 1.00 55.33 C ATOM 30 C VAL A 3 2.675 -1.114 -7.245 1.00 54.24 C ATOM 31 O VAL A 3 1.482 -1.318 -7.473 1.00 2.30 O ATOM 32 CB VAL A 3 3.146 -1.560 -4.836 1.00 2.14 C ATOM 33 CG1 VAL A 3 3.605 -0.967 -3.512 1.00 40.33 C ATOM 34 CG2 VAL A 3 1.776 -2.205 -4.694 1.00 13.33 C ATOM 0 H VAL A 3 1.434 0.366 -5.023 1.00 0.42 H new ATOM 0 HA VAL A 3 4.127 -0.073 -6.053 1.00 55.33 H new ATOM 0 HB VAL A 3 3.857 -2.333 -5.127 1.00 2.14 H new ATOM 0 HG11 VAL A 3 3.615 -1.745 -2.749 1.00 40.33 H new ATOM 0 HG12 VAL A 3 4.609 -0.557 -3.625 1.00 40.33 H new ATOM 0 HG13 VAL A 3 2.921 -0.173 -3.212 1.00 40.33 H new ATOM 0 HG21 VAL A 3 1.811 -2.966 -3.914 1.00 13.33 H new ATOM 0 HG22 VAL A 3 1.042 -1.445 -4.427 1.00 13.33 H new ATOM 0 HG23 VAL A 3 1.492 -2.667 -5.639 1.00 13.33 H new ATOM 44 N SER A 4 3.639 -1.424 -8.106 1.00 30.10 N ATOM 45 CA SER A 4 3.344 -2.032 -9.398 1.00 31.51 C ATOM 46 C SER A 4 3.816 -3.483 -9.436 1.00 3.30 C ATOM 47 O SER A 4 4.542 -3.886 -10.344 1.00 5.12 O ATOM 48 CB SER A 4 4.009 -1.238 -10.523 1.00 41.14 C ATOM 49 OG SER A 4 5.259 -0.714 -10.108 1.00 73.13 O ATOM 0 H SER A 4 4.631 -1.264 -7.932 1.00 30.10 H new ATOM 0 HA SER A 4 2.264 -2.016 -9.541 1.00 31.51 H new ATOM 0 HB2 SER A 4 4.151 -1.881 -11.391 1.00 41.14 H new ATOM 0 HB3 SER A 4 3.355 -0.423 -10.833 1.00 41.14 H new ATOM 0 HG SER A 4 5.664 -0.212 -10.846 1.00 73.13 H new ATOM 55 N GLU A 5 3.398 -4.261 -8.443 1.00 31.12 N ATOM 56 CA GLU A 5 3.779 -5.666 -8.362 1.00 72.31 C ATOM 57 C GLU A 5 3.136 -6.470 -9.489 1.00 13.13 C ATOM 58 O GLU A 5 3.729 -7.414 -10.010 1.00 22.42 O ATOM 59 CB GLU A 5 3.372 -6.251 -7.008 1.00 4.23 C ATOM 60 CG GLU A 5 1.869 -6.290 -6.788 1.00 5.12 C ATOM 61 CD GLU A 5 1.494 -6.270 -5.319 1.00 1.12 C ATOM 62 OE1 GLU A 5 0.544 -6.986 -4.940 1.00 74.23 O ATOM 63 OE2 GLU A 5 2.150 -5.538 -4.548 1.00 72.32 O ATOM 0 H GLU A 5 2.796 -3.942 -7.684 1.00 31.12 H new ATOM 0 HA GLU A 5 4.862 -5.728 -8.466 1.00 72.31 H new ATOM 0 HB2 GLU A 5 3.769 -7.263 -6.925 1.00 4.23 H new ATOM 0 HB3 GLU A 5 3.832 -5.662 -6.214 1.00 4.23 H new ATOM 0 HG2 GLU A 5 1.410 -5.437 -7.288 1.00 5.12 H new ATOM 0 HG3 GLU A 5 1.461 -7.188 -7.251 1.00 5.12 H new ATOM 70 N PHE A 6 1.918 -6.088 -9.859 1.00 71.23 N ATOM 71 CA PHE A 6 1.192 -6.773 -10.923 1.00 24.33 C ATOM 72 C PHE A 6 1.594 -6.232 -12.291 1.00 41.45 C ATOM 73 O PHE A 6 1.594 -6.960 -13.285 1.00 32.02 O ATOM 74 CB PHE A 6 -0.316 -6.617 -10.722 1.00 54.15 C ATOM 75 CG PHE A 6 -0.797 -5.201 -10.869 1.00 30.51 C ATOM 76 CD1 PHE A 6 -0.915 -4.378 -9.761 1.00 14.01 C ATOM 77 CD2 PHE A 6 -1.131 -4.695 -12.114 1.00 40.44 C ATOM 78 CE1 PHE A 6 -1.357 -3.075 -9.892 1.00 50.22 C ATOM 79 CE2 PHE A 6 -1.573 -3.392 -12.252 1.00 23.32 C ATOM 80 CZ PHE A 6 -1.687 -2.582 -11.139 1.00 51.33 C ATOM 0 H PHE A 6 1.413 -5.308 -9.438 1.00 71.23 H new ATOM 0 HA PHE A 6 1.449 -7.831 -10.882 1.00 24.33 H new ATOM 0 HB2 PHE A 6 -0.838 -7.246 -11.443 1.00 54.15 H new ATOM 0 HB3 PHE A 6 -0.582 -6.982 -9.730 1.00 54.15 H new ATOM 0 HD1 PHE A 6 -0.659 -4.759 -8.783 1.00 14.01 H new ATOM 0 HD2 PHE A 6 -1.045 -5.325 -12.987 1.00 40.44 H new ATOM 0 HE1 PHE A 6 -1.444 -2.443 -9.020 1.00 50.22 H new ATOM 0 HE2 PHE A 6 -1.829 -3.008 -13.229 1.00 23.32 H new ATOM 0 HZ PHE A 6 -2.034 -1.565 -11.244 1.00 51.33 H new ATOM 90 N LEU A 7 1.936 -4.949 -12.336 1.00 53.41 N ATOM 91 CA LEU A 7 2.339 -4.307 -13.583 1.00 23.33 C ATOM 92 C LEU A 7 3.794 -4.627 -13.914 1.00 34.05 C ATOM 93 O LEU A 7 4.196 -4.606 -15.077 1.00 4.42 O ATOM 94 CB LEU A 7 2.148 -2.793 -13.485 1.00 54.24 C ATOM 95 CG LEU A 7 2.226 -2.020 -14.803 1.00 20.34 C ATOM 96 CD1 LEU A 7 3.675 -1.808 -15.212 1.00 23.33 C ATOM 97 CD2 LEU A 7 1.463 -2.753 -15.897 1.00 12.33 C ATOM 0 H LEU A 7 1.942 -4.333 -11.523 1.00 53.41 H new ATOM 0 HA LEU A 7 1.709 -4.695 -14.383 1.00 23.33 H new ATOM 0 HB2 LEU A 7 1.177 -2.598 -13.029 1.00 54.24 H new ATOM 0 HB3 LEU A 7 2.904 -2.395 -12.808 1.00 54.24 H new ATOM 0 HG LEU A 7 1.764 -1.043 -14.657 1.00 20.34 H new ATOM 0 HD11 LEU A 7 3.711 -1.257 -16.152 1.00 23.33 H new ATOM 0 HD12 LEU A 7 4.192 -1.241 -14.438 1.00 23.33 H new ATOM 0 HD13 LEU A 7 4.162 -2.775 -15.340 1.00 23.33 H new ATOM 0 HD21 LEU A 7 1.529 -2.189 -16.827 1.00 12.33 H new ATOM 0 HD22 LEU A 7 1.895 -3.743 -16.041 1.00 12.33 H new ATOM 0 HD23 LEU A 7 0.417 -2.853 -15.607 1.00 12.33 H new ATOM 109 N LYS A 8 4.577 -4.926 -12.883 1.00 45.41 N ATOM 110 CA LYS A 8 5.987 -5.254 -13.063 1.00 13.10 C ATOM 111 C LYS A 8 6.148 -6.632 -13.696 1.00 33.53 C ATOM 112 O LYS A 8 7.263 -7.066 -13.983 1.00 51.05 O ATOM 113 CB LYS A 8 6.718 -5.209 -11.719 1.00 75.22 C ATOM 114 CG LYS A 8 7.252 -3.833 -11.363 1.00 13.32 C ATOM 115 CD LYS A 8 8.596 -3.568 -12.021 1.00 35.51 C ATOM 116 CE LYS A 8 8.937 -2.086 -12.015 1.00 25.45 C ATOM 117 NZ LYS A 8 8.979 -1.533 -10.633 1.00 12.32 N ATOM 0 H LYS A 8 4.259 -4.948 -11.914 1.00 45.41 H new ATOM 0 HA LYS A 8 6.424 -4.513 -13.732 1.00 13.10 H new ATOM 0 HB2 LYS A 8 6.038 -5.540 -10.934 1.00 75.22 H new ATOM 0 HB3 LYS A 8 7.547 -5.916 -11.742 1.00 75.22 H new ATOM 0 HG2 LYS A 8 6.537 -3.072 -11.676 1.00 13.32 H new ATOM 0 HG3 LYS A 8 7.353 -3.750 -10.281 1.00 13.32 H new ATOM 0 HD2 LYS A 8 9.374 -4.124 -11.498 1.00 35.51 H new ATOM 0 HD3 LYS A 8 8.578 -3.934 -13.047 1.00 35.51 H new ATOM 0 HE2 LYS A 8 9.903 -1.933 -12.497 1.00 25.45 H new ATOM 0 HE3 LYS A 8 8.198 -1.541 -12.602 1.00 25.45 H new ATOM 0 HZ1 LYS A 8 9.329 -0.554 -10.661 1.00 12.32 H new ATOM 0 HZ2 LYS A 8 8.023 -1.547 -10.224 1.00 12.32 H new ATOM 0 HZ3 LYS A 8 9.615 -2.111 -10.047 1.00 12.32 H new ATOM 131 N GLN A 9 5.027 -7.315 -13.910 1.00 44.31 N ATOM 132 CA GLN A 9 5.046 -8.644 -14.510 1.00 11.33 C ATOM 133 C GLN A 9 3.985 -8.765 -15.598 1.00 54.42 C ATOM 134 O GLN A 9 4.165 -9.489 -16.577 1.00 32.05 O ATOM 135 CB GLN A 9 4.819 -9.712 -13.439 1.00 24.50 C ATOM 136 CG GLN A 9 3.367 -9.846 -13.011 1.00 31.42 C ATOM 137 CD GLN A 9 3.221 -10.402 -11.608 1.00 10.33 C ATOM 138 OE1 GLN A 9 2.435 -9.896 -10.806 1.00 3.40 O ATOM 139 NE2 GLN A 9 3.979 -11.449 -11.303 1.00 41.52 N ATOM 0 H GLN A 9 4.096 -6.970 -13.677 1.00 44.31 H new ATOM 0 HA GLN A 9 6.025 -8.797 -14.964 1.00 11.33 H new ATOM 0 HB2 GLN A 9 5.168 -10.673 -13.817 1.00 24.50 H new ATOM 0 HB3 GLN A 9 5.426 -9.473 -12.566 1.00 24.50 H new ATOM 0 HG2 GLN A 9 2.885 -8.870 -13.063 1.00 31.42 H new ATOM 0 HG3 GLN A 9 2.844 -10.497 -13.712 1.00 31.42 H new ATOM 0 HE21 GLN A 9 4.617 -11.837 -11.998 1.00 41.52 H new ATOM 0 HE22 GLN A 9 3.923 -11.865 -10.374 1.00 41.52 H new ATOM 148 N ALA A 10 2.878 -8.051 -15.421 1.00 11.44 N ATOM 149 CA ALA A 10 1.788 -8.077 -16.389 1.00 3.35 C ATOM 150 C ALA A 10 2.317 -7.959 -17.814 1.00 3.41 C ATOM 151 O ALA A 10 1.782 -8.572 -18.737 1.00 51.23 O ATOM 152 CB ALA A 10 0.797 -6.960 -16.097 1.00 73.22 C ATOM 0 H ALA A 10 2.712 -7.447 -14.616 1.00 11.44 H new ATOM 0 HA ALA A 10 1.276 -9.035 -16.298 1.00 3.35 H new ATOM 0 HB1 ALA A 10 -0.012 -6.991 -16.827 1.00 73.22 H new ATOM 0 HB2 ALA A 10 0.387 -7.090 -15.096 1.00 73.22 H new ATOM 0 HB3 ALA A 10 1.305 -5.998 -16.159 1.00 73.22 H new ATOM 158 N TRP A 11 3.370 -7.167 -17.985 1.00 55.24 N ATOM 159 CA TRP A 11 3.970 -6.968 -19.300 1.00 21.14 C ATOM 160 C TRP A 11 5.177 -7.880 -19.490 1.00 73.43 C ATOM 161 O TRP A 11 5.527 -8.235 -20.616 1.00 44.11 O ATOM 162 CB TRP A 11 4.387 -5.507 -19.477 1.00 72.10 C ATOM 163 CG TRP A 11 3.230 -4.554 -19.470 1.00 32.42 C ATOM 164 CD1 TRP A 11 3.099 -3.430 -18.706 1.00 51.32 C ATOM 165 CD2 TRP A 11 2.041 -4.645 -20.262 1.00 15.41 C ATOM 166 NE1 TRP A 11 1.900 -2.815 -18.976 1.00 32.31 N ATOM 167 CE2 TRP A 11 1.232 -3.540 -19.927 1.00 64.33 C ATOM 168 CE3 TRP A 11 1.580 -5.549 -21.223 1.00 25.25 C ATOM 169 CZ2 TRP A 11 -0.008 -3.320 -20.519 1.00 54.12 C ATOM 170 CZ3 TRP A 11 0.349 -5.329 -21.809 1.00 33.12 C ATOM 171 CH2 TRP A 11 -0.434 -4.222 -21.456 1.00 50.44 C ATOM 0 H TRP A 11 3.825 -6.653 -17.231 1.00 55.24 H new ATOM 0 HA TRP A 11 3.225 -7.220 -20.054 1.00 21.14 H new ATOM 0 HB2 TRP A 11 5.078 -5.235 -18.679 1.00 72.10 H new ATOM 0 HB3 TRP A 11 4.929 -5.403 -20.417 1.00 72.10 H new ATOM 0 HD1 TRP A 11 3.830 -3.076 -17.994 1.00 51.32 H new ATOM 0 HE1 TRP A 11 1.562 -1.957 -18.539 1.00 32.31 H new ATOM 0 HE3 TRP A 11 2.176 -6.405 -21.503 1.00 25.25 H new ATOM 0 HZ2 TRP A 11 -0.613 -2.467 -20.248 1.00 54.12 H new ATOM 0 HZ3 TRP A 11 -0.016 -6.022 -22.552 1.00 33.12 H new ATOM 0 HH2 TRP A 11 -1.392 -4.078 -21.933 1.00 50.44 H new ATOM 182 N PHE A 12 5.809 -8.258 -18.384 1.00 14.21 N ATOM 183 CA PHE A 12 6.977 -9.129 -18.430 1.00 41.01 C ATOM 184 C PHE A 12 6.666 -10.489 -17.812 1.00 62.25 C ATOM 185 O PHE A 12 6.488 -10.606 -16.600 1.00 1.34 O ATOM 186 CB PHE A 12 8.153 -8.480 -17.697 1.00 12.02 C ATOM 187 CG PHE A 12 8.093 -6.979 -17.678 1.00 34.34 C ATOM 188 CD1 PHE A 12 8.879 -6.230 -18.538 1.00 21.14 C ATOM 189 CD2 PHE A 12 7.250 -6.318 -16.799 1.00 13.10 C ATOM 190 CE1 PHE A 12 8.826 -4.849 -18.523 1.00 11.02 C ATOM 191 CE2 PHE A 12 7.192 -4.937 -16.780 1.00 32.21 C ATOM 192 CZ PHE A 12 7.982 -4.202 -17.642 1.00 13.21 C ATOM 0 H PHE A 12 5.532 -7.974 -17.444 1.00 14.21 H new ATOM 0 HA PHE A 12 7.247 -9.278 -19.475 1.00 41.01 H new ATOM 0 HB2 PHE A 12 8.179 -8.848 -16.671 1.00 12.02 H new ATOM 0 HB3 PHE A 12 9.083 -8.792 -18.171 1.00 12.02 H new ATOM 0 HD1 PHE A 12 9.541 -6.731 -19.229 1.00 21.14 H new ATOM 0 HD2 PHE A 12 6.632 -6.888 -16.121 1.00 13.10 H new ATOM 0 HE1 PHE A 12 9.444 -4.277 -19.199 1.00 11.02 H new ATOM 0 HE2 PHE A 12 6.530 -4.433 -16.092 1.00 32.21 H new ATOM 0 HZ PHE A 12 7.940 -3.123 -17.627 1.00 13.21 H new ATOM 202 N ILE A 13 6.602 -11.514 -18.655 1.00 63.24 N ATOM 203 CA ILE A 13 6.314 -12.866 -18.193 1.00 35.00 C ATOM 204 C ILE A 13 7.285 -13.873 -18.799 1.00 32.52 C ATOM 205 O ILE A 13 7.218 -14.175 -19.990 1.00 32.53 O ATOM 206 CB ILE A 13 4.873 -13.285 -18.542 1.00 41.20 C ATOM 207 CG1 ILE A 13 4.256 -12.294 -19.531 1.00 10.42 C ATOM 208 CG2 ILE A 13 4.028 -13.378 -17.280 1.00 62.23 C ATOM 209 CD1 ILE A 13 2.851 -12.659 -19.956 1.00 21.43 C ATOM 0 H ILE A 13 6.746 -11.434 -19.662 1.00 63.24 H new ATOM 0 HA ILE A 13 6.430 -12.860 -17.109 1.00 35.00 H new ATOM 0 HB ILE A 13 4.900 -14.269 -19.011 1.00 41.20 H new ATOM 0 HG12 ILE A 13 4.244 -11.302 -19.079 1.00 10.42 H new ATOM 0 HG13 ILE A 13 4.890 -12.234 -20.415 1.00 10.42 H new ATOM 0 HG21 ILE A 13 3.013 -13.675 -17.543 1.00 62.23 H new ATOM 0 HG22 ILE A 13 4.460 -14.119 -16.607 1.00 62.23 H new ATOM 0 HG23 ILE A 13 4.005 -12.407 -16.785 1.00 62.23 H new ATOM 0 HD11 ILE A 13 2.477 -11.912 -20.657 1.00 21.43 H new ATOM 0 HD12 ILE A 13 2.859 -13.637 -20.437 1.00 21.43 H new ATOM 0 HD13 ILE A 13 2.203 -12.691 -19.080 1.00 21.43 H new ATOM 221 N GLU A 14 8.186 -14.391 -17.969 1.00 72.15 N ATOM 222 CA GLU A 14 9.170 -15.366 -18.424 1.00 43.11 C ATOM 223 C GLU A 14 8.587 -16.776 -18.409 1.00 50.11 C ATOM 224 O GLU A 14 7.874 -17.154 -17.480 1.00 63.25 O ATOM 225 CB GLU A 14 10.420 -15.310 -17.544 1.00 4.04 C ATOM 226 CG GLU A 14 10.158 -15.669 -16.091 1.00 22.13 C ATOM 227 CD GLU A 14 11.403 -15.567 -15.231 1.00 12.44 C ATOM 228 OE1 GLU A 14 11.279 -15.167 -14.054 1.00 34.43 O ATOM 229 OE2 GLU A 14 12.500 -15.885 -15.734 1.00 23.03 O ATOM 0 H GLU A 14 8.254 -14.152 -16.980 1.00 72.15 H new ATOM 0 HA GLU A 14 9.444 -15.116 -19.449 1.00 43.11 H new ATOM 0 HB2 GLU A 14 11.169 -15.991 -17.948 1.00 4.04 H new ATOM 0 HB3 GLU A 14 10.843 -14.306 -17.591 1.00 4.04 H new ATOM 0 HG2 GLU A 14 9.389 -15.008 -15.690 1.00 22.13 H new ATOM 0 HG3 GLU A 14 9.766 -16.684 -16.037 1.00 22.13 H new ATOM 236 N ASN A 15 8.895 -17.549 -19.446 1.00 1.52 N ATOM 237 CA ASN A 15 8.401 -18.916 -19.553 1.00 71.51 C ATOM 238 C ASN A 15 9.557 -19.904 -19.678 1.00 71.24 C ATOM 239 O ASN A 15 9.676 -20.611 -20.679 1.00 2.33 O ATOM 240 CB ASN A 15 7.468 -19.051 -20.758 1.00 52.42 C ATOM 241 CG ASN A 15 6.492 -17.895 -20.865 1.00 41.35 C ATOM 242 OD1 ASN A 15 6.853 -16.802 -21.302 1.00 50.31 O ATOM 243 ND2 ASN A 15 5.248 -18.132 -20.466 1.00 0.20 N ATOM 0 H ASN A 15 9.484 -17.251 -20.224 1.00 1.52 H new ATOM 0 HA ASN A 15 7.845 -19.147 -18.644 1.00 71.51 H new ATOM 0 HB2 ASN A 15 8.062 -19.107 -21.670 1.00 52.42 H new ATOM 0 HB3 ASN A 15 6.913 -19.986 -20.682 1.00 52.42 H new ATOM 0 HD21 ASN A 15 4.547 -17.393 -20.515 1.00 0.20 H new ATOM 0 HD22 ASN A 15 4.993 -19.053 -20.111 1.00 0.20 H new ATOM 250 N GLU A 16 10.405 -19.947 -18.656 1.00 21.14 N ATOM 251 CA GLU A 16 11.551 -20.848 -18.652 1.00 65.21 C ATOM 252 C GLU A 16 11.218 -22.150 -17.928 1.00 4.50 C ATOM 253 O GLU A 16 11.618 -23.231 -18.358 1.00 45.44 O ATOM 254 CB GLU A 16 12.755 -20.176 -17.988 1.00 52.20 C ATOM 255 CG GLU A 16 13.933 -21.111 -17.774 1.00 1.04 C ATOM 256 CD GLU A 16 15.229 -20.367 -17.513 1.00 75.13 C ATOM 257 OE1 GLU A 16 16.306 -20.955 -17.743 1.00 61.21 O ATOM 258 OE2 GLU A 16 15.165 -19.198 -17.080 1.00 1.21 O ATOM 0 H GLU A 16 10.320 -19.369 -17.820 1.00 21.14 H new ATOM 0 HA GLU A 16 11.800 -21.082 -19.687 1.00 65.21 H new ATOM 0 HB2 GLU A 16 13.076 -19.336 -18.603 1.00 52.20 H new ATOM 0 HB3 GLU A 16 12.447 -19.767 -17.026 1.00 52.20 H new ATOM 0 HG2 GLU A 16 13.721 -21.770 -16.932 1.00 1.04 H new ATOM 0 HG3 GLU A 16 14.053 -21.745 -18.652 1.00 1.04 H new ATOM 265 N GLU A 17 10.484 -22.035 -16.826 1.00 20.43 N ATOM 266 CA GLU A 17 10.099 -23.202 -16.041 1.00 74.52 C ATOM 267 C GLU A 17 8.704 -23.684 -16.432 1.00 23.34 C ATOM 268 O GLU A 17 7.939 -24.150 -15.588 1.00 22.13 O ATOM 269 CB GLU A 17 10.137 -22.876 -14.547 1.00 4.41 C ATOM 270 CG GLU A 17 11.542 -22.834 -13.969 1.00 61.21 C ATOM 271 CD GLU A 17 11.612 -22.073 -12.659 1.00 60.14 C ATOM 272 OE1 GLU A 17 10.670 -22.200 -11.849 1.00 61.32 O ATOM 273 OE2 GLU A 17 12.608 -21.351 -12.445 1.00 14.32 O ATOM 0 H GLU A 17 10.144 -21.147 -16.457 1.00 20.43 H new ATOM 0 HA GLU A 17 10.813 -23.999 -16.249 1.00 74.52 H new ATOM 0 HB2 GLU A 17 9.656 -21.912 -14.382 1.00 4.41 H new ATOM 0 HB3 GLU A 17 9.553 -23.620 -14.006 1.00 4.41 H new ATOM 0 HG2 GLU A 17 11.897 -23.853 -13.812 1.00 61.21 H new ATOM 0 HG3 GLU A 17 12.214 -22.370 -14.691 1.00 61.21 H new ATOM 280 N GLN A 18 8.382 -23.567 -17.716 1.00 24.52 N ATOM 281 CA GLN A 18 7.080 -23.990 -18.218 1.00 1.32 C ATOM 282 C GLN A 18 7.044 -25.499 -18.436 1.00 41.45 C ATOM 283 O GLN A 18 7.852 -26.045 -19.187 1.00 31.45 O ATOM 284 CB GLN A 18 6.755 -23.265 -19.525 1.00 75.10 C ATOM 285 CG GLN A 18 5.587 -22.298 -19.410 1.00 61.22 C ATOM 286 CD GLN A 18 4.333 -22.958 -18.871 1.00 64.43 C ATOM 287 OE1 GLN A 18 4.010 -22.832 -17.690 1.00 21.01 O ATOM 288 NE2 GLN A 18 3.619 -23.668 -19.737 1.00 31.22 N ATOM 0 H GLN A 18 9.004 -23.183 -18.427 1.00 24.52 H new ATOM 0 HA GLN A 18 6.329 -23.732 -17.471 1.00 1.32 H new ATOM 0 HB2 GLN A 18 7.638 -22.718 -19.857 1.00 75.10 H new ATOM 0 HB3 GLN A 18 6.530 -24.004 -20.294 1.00 75.10 H new ATOM 0 HG2 GLN A 18 5.867 -21.472 -18.757 1.00 61.22 H new ATOM 0 HG3 GLN A 18 5.376 -21.871 -20.391 1.00 61.22 H new ATOM 0 HE21 GLN A 18 3.924 -23.746 -20.707 1.00 31.22 H new ATOM 0 HE22 GLN A 18 2.765 -24.136 -19.432 1.00 31.22 H new ATOM 297 N GLU A 19 6.102 -26.165 -17.776 1.00 25.11 N ATOM 298 CA GLU A 19 5.963 -27.611 -17.898 1.00 61.51 C ATOM 299 C GLU A 19 5.644 -28.008 -19.337 1.00 11.32 C ATOM 300 O GLU A 19 5.107 -27.211 -20.107 1.00 20.20 O ATOM 301 CB GLU A 19 4.866 -28.121 -16.962 1.00 34.34 C ATOM 302 CG GLU A 19 3.492 -27.545 -17.263 1.00 63.31 C ATOM 303 CD GLU A 19 3.138 -26.380 -16.360 1.00 55.33 C ATOM 304 OE1 GLU A 19 2.725 -25.326 -16.888 1.00 40.41 O ATOM 305 OE2 GLU A 19 3.272 -26.521 -15.127 1.00 65.11 O ATOM 0 H GLU A 19 5.425 -25.727 -17.152 1.00 25.11 H new ATOM 0 HA GLU A 19 6.912 -28.066 -17.616 1.00 61.51 H new ATOM 0 HB2 GLU A 19 4.818 -29.208 -17.031 1.00 34.34 H new ATOM 0 HB3 GLU A 19 5.135 -27.878 -15.934 1.00 34.34 H new ATOM 0 HG2 GLU A 19 3.459 -27.218 -18.302 1.00 63.31 H new ATOM 0 HG3 GLU A 19 2.742 -28.328 -17.151 1.00 63.31 H new ATOM 312 N TYR A 20 5.979 -29.243 -19.692 1.00 34.22 N ATOM 313 CA TYR A 20 5.731 -29.745 -21.038 1.00 70.11 C ATOM 314 C TYR A 20 6.043 -31.236 -21.130 1.00 13.23 C ATOM 315 O TYR A 20 6.423 -31.864 -20.142 1.00 63.40 O ATOM 316 CB TYR A 20 6.573 -28.973 -22.056 1.00 32.23 C ATOM 317 CG TYR A 20 5.782 -27.959 -22.851 1.00 31.02 C ATOM 318 CD1 TYR A 20 6.076 -26.603 -22.772 1.00 20.22 C ATOM 319 CD2 TYR A 20 4.740 -28.356 -23.680 1.00 64.00 C ATOM 320 CE1 TYR A 20 5.356 -25.673 -23.496 1.00 12.22 C ATOM 321 CE2 TYR A 20 4.016 -27.433 -24.409 1.00 11.23 C ATOM 322 CZ TYR A 20 4.327 -26.093 -24.313 1.00 42.51 C ATOM 323 OH TYR A 20 3.607 -25.170 -25.036 1.00 51.43 O ATOM 0 H TYR A 20 6.423 -29.915 -19.066 1.00 34.22 H new ATOM 0 HA TYR A 20 4.675 -29.599 -21.264 1.00 70.11 H new ATOM 0 HB2 TYR A 20 7.381 -28.462 -21.533 1.00 32.23 H new ATOM 0 HB3 TYR A 20 7.036 -29.681 -22.744 1.00 32.23 H new ATOM 0 HD1 TYR A 20 6.881 -26.271 -22.134 1.00 20.22 H new ATOM 0 HD2 TYR A 20 4.492 -29.404 -23.756 1.00 64.00 H new ATOM 0 HE1 TYR A 20 5.597 -24.623 -23.423 1.00 12.22 H new ATOM 0 HE2 TYR A 20 3.211 -27.759 -25.051 1.00 11.23 H new ATOM 0 HH TYR A 20 2.919 -25.630 -25.561 1.00 51.43 H new ATOM 333 N VAL A 21 5.879 -31.796 -22.324 1.00 51.42 N ATOM 334 CA VAL A 21 6.144 -33.212 -22.548 1.00 11.24 C ATOM 335 C VAL A 21 7.571 -33.433 -23.037 1.00 33.42 C ATOM 336 O VAL A 21 7.983 -32.873 -24.052 1.00 12.42 O ATOM 337 CB VAL A 21 5.163 -33.812 -23.572 1.00 53.31 C ATOM 338 CG1 VAL A 21 3.755 -33.861 -22.998 1.00 21.42 C ATOM 339 CG2 VAL A 21 5.191 -33.014 -24.867 1.00 2.20 C ATOM 0 H VAL A 21 5.564 -31.290 -23.152 1.00 51.42 H new ATOM 0 HA VAL A 21 6.009 -33.715 -21.590 1.00 11.24 H new ATOM 0 HB VAL A 21 5.475 -34.833 -23.793 1.00 53.31 H new ATOM 0 HG11 VAL A 21 3.076 -34.288 -23.736 1.00 21.42 H new ATOM 0 HG12 VAL A 21 3.750 -34.479 -22.100 1.00 21.42 H new ATOM 0 HG13 VAL A 21 3.429 -32.852 -22.746 1.00 21.42 H new ATOM 0 HG21 VAL A 21 4.492 -33.452 -25.579 1.00 2.20 H new ATOM 0 HG22 VAL A 21 4.904 -31.982 -24.665 1.00 2.20 H new ATOM 0 HG23 VAL A 21 6.197 -33.036 -25.286 1.00 2.20 H new ATOM 349 N GLN A 22 8.319 -34.255 -22.308 1.00 45.20 N ATOM 350 CA GLN A 22 9.701 -34.550 -22.668 1.00 61.33 C ATOM 351 C GLN A 22 9.784 -35.817 -23.513 1.00 63.23 C ATOM 352 O GLN A 22 9.224 -36.854 -23.155 1.00 2.20 O ATOM 353 CB GLN A 22 10.557 -34.705 -21.410 1.00 34.43 C ATOM 354 CG GLN A 22 10.198 -35.926 -20.577 1.00 43.31 C ATOM 355 CD GLN A 22 11.002 -36.013 -19.295 1.00 34.55 C ATOM 356 OE1 GLN A 22 11.508 -35.008 -18.796 1.00 23.13 O ATOM 357 NE2 GLN A 22 11.122 -37.220 -18.753 1.00 4.34 N ATOM 0 H GLN A 22 7.992 -34.728 -21.466 1.00 45.20 H new ATOM 0 HA GLN A 22 10.082 -33.716 -23.257 1.00 61.33 H new ATOM 0 HB2 GLN A 22 11.606 -34.769 -21.700 1.00 34.43 H new ATOM 0 HB3 GLN A 22 10.450 -33.811 -20.795 1.00 34.43 H new ATOM 0 HG2 GLN A 22 9.136 -35.896 -20.334 1.00 43.31 H new ATOM 0 HG3 GLN A 22 10.365 -36.827 -21.168 1.00 43.31 H new ATOM 0 HE21 GLN A 22 10.686 -38.026 -19.201 1.00 4.34 H new ATOM 0 HE22 GLN A 22 11.650 -37.341 -17.889 1.00 4.34 H new ATOM 366 N THR A 23 10.487 -35.727 -24.638 1.00 61.43 N ATOM 367 CA THR A 23 10.642 -36.865 -25.535 1.00 65.53 C ATOM 368 C THR A 23 12.012 -37.514 -25.369 1.00 42.41 C ATOM 369 O THR A 23 13.009 -37.028 -25.904 1.00 1.32 O ATOM 370 CB THR A 23 10.459 -36.450 -27.007 1.00 50.21 C ATOM 371 OG1 THR A 23 11.461 -35.495 -27.375 1.00 54.11 O ATOM 372 CG2 THR A 23 9.077 -35.855 -27.233 1.00 60.53 C ATOM 0 H THR A 23 10.958 -34.877 -24.949 1.00 61.43 H new ATOM 0 HA THR A 23 9.867 -37.584 -25.269 1.00 65.53 H new ATOM 0 HB THR A 23 10.560 -37.340 -27.628 1.00 50.21 H new ATOM 0 HG1 THR A 23 12.329 -35.778 -27.019 1.00 54.11 H new ATOM 0 HG21 THR A 23 8.971 -35.569 -28.279 1.00 60.53 H new ATOM 0 HG22 THR A 23 8.317 -36.594 -26.980 1.00 60.53 H new ATOM 0 HG23 THR A 23 8.952 -34.975 -26.602 1.00 60.53 H new ATOM 380 N VAL A 24 12.055 -38.614 -24.625 1.00 33.20 N ATOM 381 CA VAL A 24 13.303 -39.330 -24.390 1.00 33.41 C ATOM 382 C VAL A 24 13.325 -40.656 -25.142 1.00 24.41 C ATOM 383 O VAL A 24 12.367 -41.427 -25.093 1.00 74.32 O ATOM 384 CB VAL A 24 13.521 -39.600 -22.889 1.00 61.03 C ATOM 385 CG1 VAL A 24 12.337 -40.355 -22.304 1.00 51.43 C ATOM 386 CG2 VAL A 24 14.815 -40.369 -22.669 1.00 41.03 C ATOM 0 H VAL A 24 11.240 -39.029 -24.174 1.00 33.20 H new ATOM 0 HA VAL A 24 14.108 -38.693 -24.758 1.00 33.41 H new ATOM 0 HB VAL A 24 13.601 -38.643 -22.374 1.00 61.03 H new ATOM 0 HG11 VAL A 24 12.509 -40.536 -21.243 1.00 51.43 H new ATOM 0 HG12 VAL A 24 11.430 -39.763 -22.428 1.00 51.43 H new ATOM 0 HG13 VAL A 24 12.222 -41.308 -22.821 1.00 51.43 H new ATOM 0 HG21 VAL A 24 14.953 -40.551 -21.603 1.00 41.03 H new ATOM 0 HG22 VAL A 24 14.766 -41.322 -23.197 1.00 41.03 H new ATOM 0 HG23 VAL A 24 15.654 -39.786 -23.049 1.00 41.03 H new ATOM 396 N LYS A 25 14.427 -40.917 -25.838 1.00 1.15 N ATOM 397 CA LYS A 25 14.577 -42.151 -26.600 1.00 5.15 C ATOM 398 C LYS A 25 15.750 -42.974 -26.076 1.00 60.20 C ATOM 399 O LYS A 25 16.443 -42.564 -25.144 1.00 55.55 O ATOM 400 CB LYS A 25 14.783 -41.837 -28.083 1.00 43.41 C ATOM 401 CG LYS A 25 14.719 -43.061 -28.979 1.00 23.41 C ATOM 402 CD LYS A 25 15.327 -42.786 -30.344 1.00 63.30 C ATOM 403 CE LYS A 25 15.815 -44.066 -31.005 1.00 74.34 C ATOM 404 NZ LYS A 25 17.181 -44.441 -30.548 1.00 64.33 N ATOM 0 H LYS A 25 15.230 -40.290 -25.890 1.00 1.15 H new ATOM 0 HA LYS A 25 13.664 -42.735 -26.482 1.00 5.15 H new ATOM 0 HB2 LYS A 25 14.024 -41.123 -28.403 1.00 43.41 H new ATOM 0 HB3 LYS A 25 15.751 -41.353 -28.212 1.00 43.41 H new ATOM 0 HG2 LYS A 25 15.247 -43.888 -28.505 1.00 23.41 H new ATOM 0 HG3 LYS A 25 13.681 -43.372 -29.098 1.00 23.41 H new ATOM 0 HD2 LYS A 25 14.587 -42.305 -30.983 1.00 63.30 H new ATOM 0 HD3 LYS A 25 16.159 -42.089 -30.239 1.00 63.30 H new ATOM 0 HE2 LYS A 25 15.122 -44.877 -30.781 1.00 74.34 H new ATOM 0 HE3 LYS A 25 15.817 -43.938 -32.087 1.00 74.34 H new ATOM 0 HZ1 LYS A 25 17.477 -45.318 -31.022 1.00 64.33 H new ATOM 0 HZ2 LYS A 25 17.848 -43.678 -30.784 1.00 64.33 H new ATOM 0 HZ3 LYS A 25 17.174 -44.589 -29.519 1.00 64.33 H new TER 418 LYS A 25