USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 258 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 SER N :NH3+ 141:sc= 0.0782 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 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 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -173:sc= 1.01 (180deg=0.955) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.825 0.261 7.336 1.00 0.00 N ATOM 2 CA SER A 1 15.301 1.558 7.787 1.00 0.00 C ATOM 3 C SER A 1 16.634 1.890 7.111 1.00 0.00 C ATOM 4 O SER A 1 17.401 0.992 6.769 1.00 0.00 O ATOM 5 CB SER A 1 15.455 1.592 9.308 1.00 0.00 C ATOM 6 OG SER A 1 14.224 1.326 9.975 1.00 0.00 O ATOM 0 H1 SER A 1 14.399 -0.250 8.136 1.00 0.00 H new ATOM 0 H2 SER A 1 14.112 0.393 6.590 1.00 0.00 H new ATOM 0 H3 SER A 1 15.623 -0.290 6.959 1.00 0.00 H new ATOM 0 HA SER A 1 14.561 2.309 7.508 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.199 0.857 9.614 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.829 2.569 9.613 1.00 0.00 H new ATOM 0 HG SER A 1 14.364 1.355 10.944 1.00 0.00 H new ATOM 12 N MET A 2 16.868 3.183 6.940 1.00 0.00 N ATOM 13 CA MET A 2 18.116 3.646 6.357 1.00 0.00 C ATOM 14 C MET A 2 19.246 3.618 7.389 1.00 0.00 C ATOM 15 O MET A 2 20.315 3.068 7.128 1.00 0.00 O ATOM 16 CB MET A 2 17.937 5.073 5.834 1.00 0.00 C ATOM 17 CG MET A 2 17.037 5.094 4.597 1.00 0.00 C ATOM 18 SD MET A 2 16.794 6.775 4.049 1.00 0.00 S ATOM 19 CE MET A 2 15.726 6.493 2.647 1.00 0.00 C ATOM 0 H MET A 2 16.215 3.924 7.195 1.00 0.00 H new ATOM 0 HA MET A 2 18.382 2.980 5.536 1.00 0.00 H new ATOM 0 HB2 MET A 2 17.504 5.699 6.614 1.00 0.00 H new ATOM 0 HB3 MET A 2 18.910 5.499 5.588 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.488 4.504 3.799 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.076 4.635 4.828 1.00 0.00 H new ATOM 0 HE1 MET A 2 15.475 7.447 2.183 1.00 0.00 H new ATOM 0 HE2 MET A 2 16.237 5.860 1.921 1.00 0.00 H new ATOM 0 HE3 MET A 2 14.813 5.999 2.979 1.00 0.00 H new ATOM 29 N TRP A 3 18.970 4.217 8.538 1.00 0.00 N ATOM 30 CA TRP A 3 19.968 4.316 9.589 1.00 0.00 C ATOM 31 C TRP A 3 19.688 3.215 10.614 1.00 0.00 C ATOM 32 O TRP A 3 19.305 3.500 11.748 1.00 0.00 O ATOM 33 CB TRP A 3 19.979 5.717 10.204 1.00 0.00 C ATOM 34 CG TRP A 3 20.027 6.849 9.175 1.00 0.00 C ATOM 35 CD1 TRP A 3 21.109 7.425 8.633 1.00 0.00 C ATOM 36 CD2 TRP A 3 18.896 7.522 8.584 1.00 0.00 C ATOM 37 NE1 TRP A 3 20.759 8.416 7.739 1.00 0.00 N ATOM 38 CE2 TRP A 3 19.371 8.477 7.708 1.00 0.00 C ATOM 39 CE3 TRP A 3 17.518 7.330 8.781 1.00 0.00 C ATOM 40 CZ2 TRP A 3 18.534 9.315 6.961 1.00 0.00 C ATOM 41 CZ3 TRP A 3 16.695 8.176 8.028 1.00 0.00 C ATOM 42 CH2 TRP A 3 17.157 9.142 7.143 1.00 0.00 C ATOM 0 H TRP A 3 18.069 4.639 8.764 1.00 0.00 H new ATOM 0 HA TRP A 3 20.969 4.168 9.185 1.00 0.00 H new ATOM 0 HB2 TRP A 3 19.089 5.839 10.821 1.00 0.00 H new ATOM 0 HB3 TRP A 3 20.840 5.805 10.866 1.00 0.00 H new ATOM 0 HD1 TRP A 3 22.127 7.148 8.867 1.00 0.00 H new ATOM 0 HE1 TRP A 3 21.401 8.997 7.200 1.00 0.00 H new ATOM 0 HE3 TRP A 3 17.125 6.588 9.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.930 10.055 6.281 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.626 8.070 8.143 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.457 9.757 6.598 1.00 0.00 H new ATOM 53 N SER A 4 19.887 1.981 10.177 1.00 0.00 N ATOM 54 CA SER A 4 19.604 0.833 11.022 1.00 0.00 C ATOM 55 C SER A 4 20.677 0.704 12.106 1.00 0.00 C ATOM 56 O SER A 4 21.834 1.057 11.885 1.00 0.00 O ATOM 57 CB SER A 4 19.527 -0.453 10.197 1.00 0.00 C ATOM 58 OG SER A 4 19.143 -1.573 10.990 1.00 0.00 O ATOM 0 H SER A 4 20.241 1.750 9.249 1.00 0.00 H new ATOM 0 HA SER A 4 18.634 0.988 11.495 1.00 0.00 H new ATOM 0 HB2 SER A 4 18.811 -0.321 9.385 1.00 0.00 H new ATOM 0 HB3 SER A 4 20.496 -0.648 9.739 1.00 0.00 H new ATOM 0 HG SER A 4 19.103 -2.374 10.427 1.00 0.00 H new ATOM 64 N GLY A 5 20.254 0.197 13.254 1.00 0.00 N ATOM 65 CA GLY A 5 21.165 0.017 14.373 1.00 0.00 C ATOM 66 C GLY A 5 21.372 1.333 15.127 1.00 0.00 C ATOM 67 O GLY A 5 20.881 1.496 16.243 1.00 0.00 O ATOM 0 H GLY A 5 19.293 -0.095 13.434 1.00 0.00 H new ATOM 0 HA2 GLY A 5 20.768 -0.737 15.052 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.124 -0.354 14.010 1.00 0.00 H new ATOM 71 N MET A 6 22.101 2.235 14.488 1.00 0.00 N ATOM 72 CA MET A 6 22.394 3.524 15.091 1.00 0.00 C ATOM 73 C MET A 6 22.079 4.667 14.125 1.00 0.00 C ATOM 74 O MET A 6 22.046 4.467 12.912 1.00 0.00 O ATOM 75 CB MET A 6 23.872 3.579 15.483 1.00 0.00 C ATOM 76 CG MET A 6 24.208 2.498 16.512 1.00 0.00 C ATOM 77 SD MET A 6 25.890 2.694 17.077 1.00 0.00 S ATOM 78 CE MET A 6 26.065 1.207 18.049 1.00 0.00 C ATOM 0 H MET A 6 22.498 2.099 13.558 1.00 0.00 H new ATOM 0 HA MET A 6 21.769 3.640 15.976 1.00 0.00 H new ATOM 0 HB2 MET A 6 24.492 3.447 14.596 1.00 0.00 H new ATOM 0 HB3 MET A 6 24.107 4.561 15.893 1.00 0.00 H new ATOM 0 HG2 MET A 6 23.522 2.563 17.357 1.00 0.00 H new ATOM 0 HG3 MET A 6 24.077 1.510 16.070 1.00 0.00 H new ATOM 0 HE1 MET A 6 27.066 1.169 18.479 1.00 0.00 H new ATOM 0 HE2 MET A 6 25.326 1.207 18.850 1.00 0.00 H new ATOM 0 HE3 MET A 6 25.910 0.336 17.412 1.00 0.00 H new ATOM 88 N TRP A 7 21.854 5.840 14.699 1.00 0.00 N ATOM 89 CA TRP A 7 21.742 7.052 13.905 1.00 0.00 C ATOM 90 C TRP A 7 22.328 8.207 14.720 1.00 0.00 C ATOM 91 O TRP A 7 23.319 8.815 14.319 1.00 0.00 O ATOM 92 CB TRP A 7 20.294 7.296 13.478 1.00 0.00 C ATOM 93 CG TRP A 7 20.129 8.407 12.440 1.00 0.00 C ATOM 94 CD1 TRP A 7 21.089 9.120 11.835 1.00 0.00 C ATOM 95 CD2 TRP A 7 18.886 8.907 11.905 1.00 0.00 C ATOM 96 NE1 TRP A 7 20.558 10.039 10.953 1.00 0.00 N ATOM 97 CE2 TRP A 7 19.176 9.906 10.997 1.00 0.00 C ATOM 98 CE3 TRP A 7 17.560 8.528 12.180 1.00 0.00 C ATOM 99 CZ2 TRP A 7 18.192 10.608 10.291 1.00 0.00 C ATOM 100 CZ3 TRP A 7 16.588 9.240 11.465 1.00 0.00 C ATOM 101 CH2 TRP A 7 16.864 10.248 10.548 1.00 0.00 C ATOM 0 H TRP A 7 21.746 5.977 15.704 1.00 0.00 H new ATOM 0 HA TRP A 7 22.307 6.959 12.977 1.00 0.00 H new ATOM 0 HB2 TRP A 7 19.885 6.371 13.072 1.00 0.00 H new ATOM 0 HB3 TRP A 7 19.704 7.546 14.359 1.00 0.00 H new ATOM 0 HD1 TRP A 7 22.146 8.991 12.015 1.00 0.00 H new ATOM 0 HE1 TRP A 7 21.084 10.695 10.375 1.00 0.00 H new ATOM 0 HE3 TRP A 7 17.311 7.750 12.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 18.444 11.386 9.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 15.552 8.988 11.638 1.00 0.00 H new ATOM 0 HH2 TRP A 7 16.057 10.751 10.036 1.00 0.00 H new ATOM 112 N ARG A 8 21.689 8.474 15.851 1.00 0.00 N ATOM 113 CA ARG A 8 22.138 9.542 16.729 1.00 0.00 C ATOM 114 C ARG A 8 23.440 9.144 17.427 1.00 0.00 C ATOM 115 O ARG A 8 24.317 9.980 17.637 1.00 0.00 O ATOM 116 CB ARG A 8 21.080 9.868 17.784 1.00 0.00 C ATOM 117 CG ARG A 8 19.839 10.492 17.142 1.00 0.00 C ATOM 118 CD ARG A 8 18.785 10.829 18.199 1.00 0.00 C ATOM 119 NE ARG A 8 17.595 11.426 17.554 1.00 0.00 N ATOM 120 CZ ARG A 8 16.498 11.818 18.218 1.00 0.00 C ATOM 121 NH1 ARG A 8 16.437 11.684 19.551 1.00 0.00 N ATOM 122 NH2 ARG A 8 15.462 12.342 17.550 1.00 0.00 N ATOM 0 H ARG A 8 20.865 7.970 16.179 1.00 0.00 H new ATOM 0 HA ARG A 8 22.307 10.427 16.115 1.00 0.00 H new ATOM 0 HB2 ARG A 8 20.800 8.959 18.316 1.00 0.00 H new ATOM 0 HB3 ARG A 8 21.496 10.554 18.522 1.00 0.00 H new ATOM 0 HG2 ARG A 8 20.120 11.396 16.602 1.00 0.00 H new ATOM 0 HG3 ARG A 8 19.418 9.802 16.410 1.00 0.00 H new ATOM 0 HD2 ARG A 8 18.501 9.927 18.742 1.00 0.00 H new ATOM 0 HD3 ARG A 8 19.200 11.523 18.930 1.00 0.00 H new ATOM 0 HE ARG A 8 17.610 11.547 16.541 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.225 11.284 20.060 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.602 11.982 20.056 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.507 12.443 16.536 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.628 12.640 18.055 1.00 0.00 H new ATOM 136 N ARG A 9 23.524 7.866 17.768 1.00 0.00 N ATOM 137 CA ARG A 9 24.735 7.329 18.364 1.00 0.00 C ATOM 138 C ARG A 9 25.835 7.204 17.308 1.00 0.00 C ATOM 139 O ARG A 9 27.021 7.228 17.636 1.00 0.00 O ATOM 140 CB ARG A 9 24.480 5.956 18.989 1.00 0.00 C ATOM 141 CG ARG A 9 23.567 6.072 20.212 1.00 0.00 C ATOM 142 CD ARG A 9 23.294 4.698 20.825 1.00 0.00 C ATOM 143 NE ARG A 9 22.394 4.834 21.993 1.00 0.00 N ATOM 144 CZ ARG A 9 21.951 3.802 22.723 1.00 0.00 C ATOM 145 NH1 ARG A 9 22.332 2.554 22.420 1.00 0.00 N ATOM 146 NH2 ARG A 9 21.128 4.019 23.759 1.00 0.00 N ATOM 0 H ARG A 9 22.773 7.187 17.643 1.00 0.00 H new ATOM 0 HA ARG A 9 25.053 8.018 19.146 1.00 0.00 H new ATOM 0 HB2 ARG A 9 24.024 5.296 18.251 1.00 0.00 H new ATOM 0 HB3 ARG A 9 25.428 5.503 19.280 1.00 0.00 H new ATOM 0 HG2 ARG A 9 24.030 6.720 20.956 1.00 0.00 H new ATOM 0 HG3 ARG A 9 22.625 6.539 19.924 1.00 0.00 H new ATOM 0 HD2 ARG A 9 22.841 4.042 20.081 1.00 0.00 H new ATOM 0 HD3 ARG A 9 24.232 4.234 21.130 1.00 0.00 H new ATOM 0 HE ARG A 9 22.093 5.772 22.258 1.00 0.00 H new ATOM 0 HH11 ARG A 9 22.960 2.389 21.633 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.994 1.768 22.976 1.00 0.00 H new ATOM 0 HH21 ARG A 9 20.840 4.970 23.991 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.790 3.234 24.315 1.00 0.00 H new ATOM 160 N LYS A 10 25.404 7.072 16.063 1.00 0.00 N ATOM 161 CA LYS A 10 26.335 7.029 14.948 1.00 0.00 C ATOM 162 C LYS A 10 26.916 8.426 14.721 1.00 0.00 C ATOM 163 O LYS A 10 28.111 8.573 14.467 1.00 0.00 O ATOM 164 CB LYS A 10 25.663 6.434 13.709 1.00 0.00 C ATOM 165 CG LYS A 10 26.575 5.414 13.026 1.00 0.00 C ATOM 166 CD LYS A 10 27.792 6.099 12.400 1.00 0.00 C ATOM 167 CE LYS A 10 28.525 5.152 11.449 1.00 0.00 C ATOM 168 NZ LYS A 10 27.866 5.134 10.124 1.00 0.00 N ATOM 0 H LYS A 10 24.421 6.993 15.801 1.00 0.00 H new ATOM 0 HA LYS A 10 27.171 6.368 15.176 1.00 0.00 H new ATOM 0 HB2 LYS A 10 24.726 5.956 13.994 1.00 0.00 H new ATOM 0 HB3 LYS A 10 25.414 7.231 13.008 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.905 4.672 13.753 1.00 0.00 H new ATOM 0 HG3 LYS A 10 26.018 4.880 12.256 1.00 0.00 H new ATOM 0 HD2 LYS A 10 27.474 6.990 11.858 1.00 0.00 H new ATOM 0 HD3 LYS A 10 28.472 6.429 13.185 1.00 0.00 H new ATOM 0 HE2 LYS A 10 29.563 5.467 11.341 1.00 0.00 H new ATOM 0 HE3 LYS A 10 28.539 4.146 11.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 28.377 4.486 9.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 26.883 4.812 10.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 27.875 6.092 9.719 1.00 0.00 H new ATOM 182 N LEU A 11 26.044 9.418 14.821 1.00 0.00 N ATOM 183 CA LEU A 11 26.455 10.798 14.630 1.00 0.00 C ATOM 184 C LEU A 11 27.333 11.233 15.806 1.00 0.00 C ATOM 185 O LEU A 11 28.234 12.053 15.644 1.00 0.00 O ATOM 186 CB LEU A 11 25.236 11.696 14.409 1.00 0.00 C ATOM 187 CG LEU A 11 24.518 11.534 13.067 1.00 0.00 C ATOM 188 CD1 LEU A 11 23.090 12.080 13.139 1.00 0.00 C ATOM 189 CD2 LEU A 11 25.321 12.178 11.935 1.00 0.00 C ATOM 0 H LEU A 11 25.054 9.293 15.032 1.00 0.00 H new ATOM 0 HA LEU A 11 27.059 10.892 13.728 1.00 0.00 H new ATOM 0 HB2 LEU A 11 24.519 11.505 15.208 1.00 0.00 H new ATOM 0 HB3 LEU A 11 25.552 12.735 14.506 1.00 0.00 H new ATOM 0 HG LEU A 11 24.445 10.469 12.845 1.00 0.00 H new ATOM 0 HD11 LEU A 11 22.603 11.952 12.172 1.00 0.00 H new ATOM 0 HD12 LEU A 11 22.531 11.538 13.902 1.00 0.00 H new ATOM 0 HD13 LEU A 11 23.118 13.139 13.394 1.00 0.00 H new ATOM 0 HD21 LEU A 11 24.789 12.049 10.992 1.00 0.00 H new ATOM 0 HD22 LEU A 11 25.447 13.242 12.138 1.00 0.00 H new ATOM 0 HD23 LEU A 11 26.300 11.703 11.867 1.00 0.00 H new ATOM 201 N LYS A 12 27.038 10.661 16.965 1.00 0.00 N ATOM 202 CA LYS A 12 27.839 10.915 18.149 1.00 0.00 C ATOM 203 C LYS A 12 29.231 10.309 17.959 1.00 0.00 C ATOM 204 O LYS A 12 30.236 10.933 18.297 1.00 0.00 O ATOM 205 CB LYS A 12 27.117 10.416 19.403 1.00 0.00 C ATOM 206 CG LYS A 12 27.882 10.806 20.669 1.00 0.00 C ATOM 207 CD LYS A 12 27.128 10.360 21.924 1.00 0.00 C ATOM 208 CE LYS A 12 27.900 10.739 23.189 1.00 0.00 C ATOM 209 NZ LYS A 12 27.160 10.305 24.396 1.00 0.00 N ATOM 0 H LYS A 12 26.255 10.023 17.108 1.00 0.00 H new ATOM 0 HA LYS A 12 27.975 11.987 18.293 1.00 0.00 H new ATOM 0 HB2 LYS A 12 26.111 10.835 19.438 1.00 0.00 H new ATOM 0 HB3 LYS A 12 27.010 9.332 19.358 1.00 0.00 H new ATOM 0 HG2 LYS A 12 28.872 10.351 20.654 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.028 11.886 20.692 1.00 0.00 H new ATOM 0 HD2 LYS A 12 26.141 10.822 21.943 1.00 0.00 H new ATOM 0 HD3 LYS A 12 26.974 9.281 21.897 1.00 0.00 H new ATOM 0 HE2 LYS A 12 28.886 10.275 23.173 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.055 11.817 23.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 27.697 10.570 25.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.229 10.767 24.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 27.034 9.273 24.373 1.00 0.00 H new ATOM 223 N LYS A 13 29.246 9.100 17.419 1.00 0.00 N ATOM 224 CA LYS A 13 30.497 8.403 17.176 1.00 0.00 C ATOM 225 C LYS A 13 31.305 9.167 16.124 1.00 0.00 C ATOM 226 O LYS A 13 32.524 9.280 16.235 1.00 0.00 O ATOM 227 CB LYS A 13 30.235 6.941 16.808 1.00 0.00 C ATOM 228 CG LYS A 13 31.547 6.168 16.666 1.00 0.00 C ATOM 229 CD LYS A 13 31.283 4.680 16.424 1.00 0.00 C ATOM 230 CE LYS A 13 32.595 3.905 16.286 1.00 0.00 C ATOM 231 NZ LYS A 13 32.327 2.465 16.073 1.00 0.00 N ATOM 0 H LYS A 13 28.410 8.584 17.142 1.00 0.00 H new ATOM 0 HA LYS A 13 31.100 8.375 18.084 1.00 0.00 H new ATOM 0 HB2 LYS A 13 29.615 6.475 17.574 1.00 0.00 H new ATOM 0 HB3 LYS A 13 29.677 6.892 15.873 1.00 0.00 H new ATOM 0 HG2 LYS A 13 32.127 6.577 15.839 1.00 0.00 H new ATOM 0 HG3 LYS A 13 32.146 6.293 17.568 1.00 0.00 H new ATOM 0 HD2 LYS A 13 30.700 4.271 17.250 1.00 0.00 H new ATOM 0 HD3 LYS A 13 30.686 4.555 15.520 1.00 0.00 H new ATOM 0 HE2 LYS A 13 33.172 4.301 15.450 1.00 0.00 H new ATOM 0 HE3 LYS A 13 33.200 4.040 17.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 33.228 1.954 15.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 31.796 2.087 16.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 31.769 2.341 15.204 1.00 0.00 H new ATOM 245 N LEU A 14 30.591 9.670 15.127 1.00 0.00 N ATOM 246 CA LEU A 14 31.225 10.427 14.062 1.00 0.00 C ATOM 247 C LEU A 14 31.864 11.687 14.649 1.00 0.00 C ATOM 248 O LEU A 14 33.028 11.980 14.381 1.00 0.00 O ATOM 249 CB LEU A 14 30.226 10.710 12.938 1.00 0.00 C ATOM 250 CG LEU A 14 30.806 11.329 11.665 1.00 0.00 C ATOM 251 CD1 LEU A 14 31.697 10.329 10.926 1.00 0.00 C ATOM 252 CD2 LEU A 14 29.696 11.880 10.767 1.00 0.00 C ATOM 0 H LEU A 14 29.580 9.568 15.035 1.00 0.00 H new ATOM 0 HA LEU A 14 32.026 9.846 13.606 1.00 0.00 H new ATOM 0 HB2 LEU A 14 29.734 9.774 12.672 1.00 0.00 H new ATOM 0 HB3 LEU A 14 29.455 11.377 13.324 1.00 0.00 H new ATOM 0 HG LEU A 14 31.436 12.171 11.952 1.00 0.00 H new ATOM 0 HD11 LEU A 14 32.096 10.794 10.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 32.520 10.027 11.574 1.00 0.00 H new ATOM 0 HD13 LEU A 14 31.110 9.452 10.652 1.00 0.00 H new ATOM 0 HD21 LEU A 14 30.136 12.314 9.869 1.00 0.00 H new ATOM 0 HD22 LEU A 14 29.021 11.072 10.486 1.00 0.00 H new ATOM 0 HD23 LEU A 14 29.139 12.647 11.306 1.00 0.00 H new ATOM 264 N ARG A 15 31.074 12.400 15.438 1.00 0.00 N ATOM 265 CA ARG A 15 31.562 13.596 16.105 1.00 0.00 C ATOM 266 C ARG A 15 32.836 13.281 16.893 1.00 0.00 C ATOM 267 O ARG A 15 33.867 13.920 16.693 1.00 0.00 O ATOM 268 CB ARG A 15 30.510 14.165 17.057 1.00 0.00 C ATOM 269 CG ARG A 15 29.688 15.261 16.374 1.00 0.00 C ATOM 270 CD ARG A 15 28.585 15.776 17.302 1.00 0.00 C ATOM 271 NE ARG A 15 27.800 16.827 16.616 1.00 0.00 N ATOM 272 CZ ARG A 15 26.759 17.467 17.168 1.00 0.00 C ATOM 273 NH1 ARG A 15 26.376 17.170 18.418 1.00 0.00 N ATOM 274 NH2 ARG A 15 26.102 18.404 16.470 1.00 0.00 N ATOM 0 H ARG A 15 30.099 12.173 15.631 1.00 0.00 H new ATOM 0 HA ARG A 15 31.779 14.339 15.337 1.00 0.00 H new ATOM 0 HB2 ARG A 15 29.849 13.366 17.394 1.00 0.00 H new ATOM 0 HB3 ARG A 15 30.998 14.570 17.944 1.00 0.00 H new ATOM 0 HG2 ARG A 15 30.341 16.085 16.087 1.00 0.00 H new ATOM 0 HG3 ARG A 15 29.245 14.871 15.458 1.00 0.00 H new ATOM 0 HD2 ARG A 15 27.931 14.955 17.595 1.00 0.00 H new ATOM 0 HD3 ARG A 15 29.024 16.176 18.216 1.00 0.00 H new ATOM 0 HE ARG A 15 28.067 17.080 15.665 1.00 0.00 H new ATOM 0 HH11 ARG A 15 26.876 16.457 18.949 1.00 0.00 H new ATOM 0 HH12 ARG A 15 25.584 17.657 18.838 1.00 0.00 H new ATOM 0 HH21 ARG A 15 26.394 18.630 15.519 1.00 0.00 H new ATOM 0 HH22 ARG A 15 25.310 18.891 16.890 1.00 0.00 H new ATOM 288 N ASN A 16 32.722 12.296 17.771 1.00 0.00 N ATOM 289 CA ASN A 16 33.827 11.941 18.645 1.00 0.00 C ATOM 290 C ASN A 16 35.065 11.640 17.799 1.00 0.00 C ATOM 291 O ASN A 16 36.157 12.122 18.097 1.00 0.00 O ATOM 292 CB ASN A 16 33.500 10.692 19.466 1.00 0.00 C ATOM 293 CG ASN A 16 34.614 10.390 20.472 1.00 0.00 C ATOM 294 OD1 ASN A 16 35.488 9.572 20.242 1.00 0.00 O ATOM 295 ND2 ASN A 16 34.531 11.095 21.597 1.00 0.00 N ATOM 0 H ASN A 16 31.881 11.732 17.896 1.00 0.00 H new ATOM 0 HA ASN A 16 34.007 12.779 19.319 1.00 0.00 H new ATOM 0 HB2 ASN A 16 32.557 10.836 19.994 1.00 0.00 H new ATOM 0 HB3 ASN A 16 33.365 9.840 18.800 1.00 0.00 H new ATOM 0 HD21 ASN A 16 35.226 10.966 22.332 1.00 0.00 H new ATOM 0 HD22 ASN A 16 33.772 11.764 21.725 1.00 0.00 H new ATOM 302 N ALA A 17 34.854 10.846 16.760 1.00 0.00 N ATOM 303 CA ALA A 17 35.955 10.397 15.925 1.00 0.00 C ATOM 304 C ALA A 17 36.579 11.603 15.219 1.00 0.00 C ATOM 305 O ALA A 17 37.798 11.685 15.084 1.00 0.00 O ATOM 306 CB ALA A 17 35.450 9.341 14.939 1.00 0.00 C ATOM 0 H ALA A 17 33.936 10.502 16.477 1.00 0.00 H new ATOM 0 HA ALA A 17 36.732 9.932 16.532 1.00 0.00 H new ATOM 0 HB1 ALA A 17 36.276 9.004 14.312 1.00 0.00 H new ATOM 0 HB2 ALA A 17 35.043 8.493 15.490 1.00 0.00 H new ATOM 0 HB3 ALA A 17 34.671 9.773 14.311 1.00 0.00 H new ATOM 312 N LEU A 18 35.714 12.508 14.787 1.00 0.00 N ATOM 313 CA LEU A 18 36.159 13.677 14.048 1.00 0.00 C ATOM 314 C LEU A 18 37.009 14.560 14.964 1.00 0.00 C ATOM 315 O LEU A 18 38.022 15.111 14.536 1.00 0.00 O ATOM 316 CB LEU A 18 34.967 14.405 13.426 1.00 0.00 C ATOM 317 CG LEU A 18 35.293 15.670 12.630 1.00 0.00 C ATOM 318 CD1 LEU A 18 36.193 15.349 11.435 1.00 0.00 C ATOM 319 CD2 LEU A 18 34.016 16.396 12.207 1.00 0.00 C ATOM 0 H LEU A 18 34.706 12.455 14.935 1.00 0.00 H new ATOM 0 HA LEU A 18 36.792 13.380 13.212 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.446 13.710 12.768 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.273 14.670 14.223 1.00 0.00 H new ATOM 0 HG LEU A 18 35.848 16.348 13.278 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.410 16.265 10.886 1.00 0.00 H new ATOM 0 HD12 LEU A 18 37.125 14.909 11.789 1.00 0.00 H new ATOM 0 HD13 LEU A 18 35.686 14.643 10.777 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.276 17.292 11.643 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.412 15.737 11.583 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.447 16.678 13.093 1.00 0.00 H new ATOM 331 N LYS A 19 36.565 14.669 16.208 1.00 0.00 N ATOM 332 CA LYS A 19 37.254 15.501 17.179 1.00 0.00 C ATOM 333 C LYS A 19 38.599 14.862 17.529 1.00 0.00 C ATOM 334 O LYS A 19 39.581 15.563 17.768 1.00 0.00 O ATOM 335 CB LYS A 19 36.361 15.758 18.394 1.00 0.00 C ATOM 336 CG LYS A 19 37.014 16.756 19.353 1.00 0.00 C ATOM 337 CD LYS A 19 36.071 17.105 20.506 1.00 0.00 C ATOM 338 CE LYS A 19 36.726 18.097 21.469 1.00 0.00 C ATOM 339 NZ LYS A 19 35.801 18.436 22.574 1.00 0.00 N ATOM 0 H LYS A 19 35.736 14.194 16.565 1.00 0.00 H new ATOM 0 HA LYS A 19 37.467 16.483 16.756 1.00 0.00 H new ATOM 0 HB2 LYS A 19 35.395 16.142 18.065 1.00 0.00 H new ATOM 0 HB3 LYS A 19 36.170 14.820 18.915 1.00 0.00 H new ATOM 0 HG2 LYS A 19 37.938 16.334 19.749 1.00 0.00 H new ATOM 0 HG3 LYS A 19 37.284 17.663 18.812 1.00 0.00 H new ATOM 0 HD2 LYS A 19 35.149 17.532 20.110 1.00 0.00 H new ATOM 0 HD3 LYS A 19 35.797 16.197 21.044 1.00 0.00 H new ATOM 0 HE2 LYS A 19 37.643 17.669 21.873 1.00 0.00 H new ATOM 0 HE3 LYS A 19 37.007 19.003 20.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 36.262 19.110 23.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 34.937 18.864 22.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 35.553 17.572 23.097 1.00 0.00 H new ATOM 353 N LYS A 20 38.601 13.536 17.547 1.00 0.00 N ATOM 354 CA LYS A 20 39.811 12.793 17.859 1.00 0.00 C ATOM 355 C LYS A 20 40.826 12.986 16.731 1.00 0.00 C ATOM 356 O LYS A 20 42.024 13.103 16.983 1.00 0.00 O ATOM 357 CB LYS A 20 39.481 11.327 18.146 1.00 0.00 C ATOM 358 CG LYS A 20 40.658 10.623 18.823 1.00 0.00 C ATOM 359 CD LYS A 20 40.316 9.166 19.141 1.00 0.00 C ATOM 360 CE LYS A 20 41.485 8.468 19.838 1.00 0.00 C ATOM 361 NZ LYS A 20 41.103 7.096 20.241 1.00 0.00 N ATOM 0 H LYS A 20 37.784 12.958 17.351 1.00 0.00 H new ATOM 0 HA LYS A 20 40.270 13.176 18.771 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.600 11.267 18.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 39.234 10.817 17.215 1.00 0.00 H new ATOM 0 HG2 LYS A 20 41.532 10.662 18.173 1.00 0.00 H new ATOM 0 HG3 LYS A 20 40.921 11.148 19.742 1.00 0.00 H new ATOM 0 HD2 LYS A 20 39.432 9.127 19.778 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.069 8.637 18.220 1.00 0.00 H new ATOM 0 HE2 LYS A 20 42.345 8.431 19.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 41.787 9.040 20.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.908 6.636 20.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.296 7.138 20.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.837 6.548 19.398 1.00 0.00 H new ATOM 375 N LYS A 21 40.310 13.013 15.510 1.00 0.00 N ATOM 376 CA LYS A 21 41.159 13.175 14.342 1.00 0.00 C ATOM 377 C LYS A 21 41.651 14.621 14.273 1.00 0.00 C ATOM 378 O LYS A 21 42.782 14.876 13.859 1.00 0.00 O ATOM 379 CB LYS A 21 40.427 12.713 13.081 1.00 0.00 C ATOM 380 CG LYS A 21 40.320 11.188 13.035 1.00 0.00 C ATOM 381 CD LYS A 21 39.471 10.731 11.847 1.00 0.00 C ATOM 382 CE LYS A 21 39.400 9.205 11.778 1.00 0.00 C ATOM 383 NZ LYS A 21 38.646 8.775 10.579 1.00 0.00 N ATOM 0 H LYS A 21 39.315 12.925 15.305 1.00 0.00 H new ATOM 0 HA LYS A 21 42.042 12.541 14.420 1.00 0.00 H new ATOM 0 HB2 LYS A 21 39.430 13.152 13.054 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.956 13.070 12.198 1.00 0.00 H new ATOM 0 HG2 LYS A 21 41.317 10.752 12.963 1.00 0.00 H new ATOM 0 HG3 LYS A 21 39.879 10.823 13.963 1.00 0.00 H new ATOM 0 HD2 LYS A 21 38.465 11.142 11.935 1.00 0.00 H new ATOM 0 HD3 LYS A 21 39.895 11.121 10.921 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.407 8.789 11.750 1.00 0.00 H new ATOM 0 HE3 LYS A 21 38.919 8.816 12.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 38.607 7.736 10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 37.679 9.156 10.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 39.121 9.130 9.725 1.00 0.00 H new ATOM 397 N LEU A 22 40.780 15.531 14.683 1.00 0.00 N ATOM 398 CA LEU A 22 41.116 16.944 14.680 1.00 0.00 C ATOM 399 C LEU A 22 42.193 17.210 15.733 1.00 0.00 C ATOM 400 O LEU A 22 43.098 18.015 15.512 1.00 0.00 O ATOM 401 CB LEU A 22 39.856 17.794 14.860 1.00 0.00 C ATOM 402 CG LEU A 22 40.063 19.311 14.844 1.00 0.00 C ATOM 403 CD1 LEU A 22 40.525 19.787 13.466 1.00 0.00 C ATOM 404 CD2 LEU A 22 38.801 20.041 15.310 1.00 0.00 C ATOM 0 H LEU A 22 39.841 15.317 15.020 1.00 0.00 H new ATOM 0 HA LEU A 22 41.534 17.235 13.716 1.00 0.00 H new ATOM 0 HB2 LEU A 22 39.151 17.535 14.070 1.00 0.00 H new ATOM 0 HB3 LEU A 22 39.389 17.521 15.806 1.00 0.00 H new ATOM 0 HG LEU A 22 40.856 19.555 15.551 1.00 0.00 H new ATOM 0 HD11 LEU A 22 40.664 20.868 13.482 1.00 0.00 H new ATOM 0 HD12 LEU A 22 41.468 19.303 13.211 1.00 0.00 H new ATOM 0 HD13 LEU A 22 39.772 19.530 12.721 1.00 0.00 H new ATOM 0 HD21 LEU A 22 38.974 21.117 15.289 1.00 0.00 H new ATOM 0 HD22 LEU A 22 37.972 19.794 14.647 1.00 0.00 H new ATOM 0 HD23 LEU A 22 38.556 19.732 16.326 1.00 0.00 H new ATOM 416 N LYS A 23 42.062 16.519 16.856 1.00 0.00 N ATOM 417 CA LYS A 23 43.062 16.600 17.906 1.00 0.00 C ATOM 418 C LYS A 23 44.358 15.947 17.422 1.00 0.00 C ATOM 419 O LYS A 23 45.447 16.468 17.658 1.00 0.00 O ATOM 420 CB LYS A 23 42.522 16.005 19.208 1.00 0.00 C ATOM 421 CG LYS A 23 43.596 16.003 20.298 1.00 0.00 C ATOM 422 CD LYS A 23 43.015 15.553 21.640 1.00 0.00 C ATOM 423 CE LYS A 23 44.121 15.369 22.682 1.00 0.00 C ATOM 424 NZ LYS A 23 43.551 14.896 23.964 1.00 0.00 N ATOM 0 H LYS A 23 41.278 15.900 17.061 1.00 0.00 H new ATOM 0 HA LYS A 23 43.294 17.641 18.131 1.00 0.00 H new ATOM 0 HB2 LYS A 23 41.659 16.580 19.544 1.00 0.00 H new ATOM 0 HB3 LYS A 23 42.177 14.986 19.031 1.00 0.00 H new ATOM 0 HG2 LYS A 23 44.411 15.339 20.009 1.00 0.00 H new ATOM 0 HG3 LYS A 23 44.020 17.002 20.398 1.00 0.00 H new ATOM 0 HD2 LYS A 23 42.295 16.291 21.995 1.00 0.00 H new ATOM 0 HD3 LYS A 23 42.473 14.616 21.510 1.00 0.00 H new ATOM 0 HE2 LYS A 23 44.857 14.652 22.318 1.00 0.00 H new ATOM 0 HE3 LYS A 23 44.645 16.313 22.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 44.293 14.890 24.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 42.783 15.532 24.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 43.176 13.933 23.843 1.00 0.00 H new ATOM 438 N GLY A 24 44.198 14.814 16.755 1.00 0.00 N ATOM 439 CA GLY A 24 45.341 14.001 16.375 1.00 0.00 C ATOM 440 C GLY A 24 45.863 13.194 17.565 1.00 0.00 C ATOM 441 O GLY A 24 47.071 13.084 17.762 1.00 0.00 O ATOM 0 H GLY A 24 43.294 14.439 16.468 1.00 0.00 H new ATOM 0 HA2 GLY A 24 45.058 13.324 15.569 1.00 0.00 H new ATOM 0 HA3 GLY A 24 46.135 14.641 15.990 1.00 0.00 H new ATOM 445 N GLU A 25 44.925 12.653 18.329 1.00 0.00 N ATOM 446 CA GLU A 25 45.267 11.971 19.564 1.00 0.00 C ATOM 447 C GLU A 25 45.954 10.638 19.262 1.00 0.00 C ATOM 448 O GLU A 25 47.055 10.379 19.745 1.00 0.00 O ATOM 449 CB GLU A 25 44.028 11.764 20.438 1.00 0.00 C ATOM 450 CG GLU A 25 44.419 11.294 21.841 1.00 0.00 C ATOM 451 CD GLU A 25 43.193 11.212 22.752 1.00 0.00 C ATOM 452 OE1 GLU A 25 42.699 12.294 23.138 1.00 0.00 O ATOM 453 OE2 GLU A 25 42.776 10.070 23.042 1.00 0.00 O ATOM 0 H GLU A 25 43.928 12.674 18.116 1.00 0.00 H new ATOM 0 HA GLU A 25 45.963 12.598 20.121 1.00 0.00 H new ATOM 0 HB2 GLU A 25 43.467 12.696 20.506 1.00 0.00 H new ATOM 0 HB3 GLU A 25 43.370 11.029 19.974 1.00 0.00 H new ATOM 0 HG2 GLU A 25 44.898 10.317 21.781 1.00 0.00 H new ATOM 0 HG3 GLU A 25 45.149 11.981 22.269 1.00 0.00 H new ATOM 460 N LYS A 26 45.276 9.826 18.464 1.00 0.00 N ATOM 461 CA LYS A 26 45.789 8.511 18.122 1.00 0.00 C ATOM 462 C LYS A 26 45.015 7.962 16.921 1.00 0.00 C ATOM 463 O LYS A 26 43.809 7.896 16.963 1.00 0.00 O ATOM 464 CB LYS A 26 45.763 7.591 19.343 1.00 0.00 C ATOM 465 CG LYS A 26 46.450 6.257 19.041 1.00 0.00 C ATOM 466 CD LYS A 26 46.574 5.405 20.305 1.00 0.00 C ATOM 467 CE LYS A 26 47.264 4.073 20.003 1.00 0.00 C ATOM 468 NZ LYS A 26 47.397 3.267 21.237 1.00 0.00 N ATOM 469 OXT LYS A 26 45.759 7.604 15.926 1.00 0.00 O ATOM 0 H LYS A 26 44.375 10.054 18.044 1.00 0.00 H new ATOM 0 HA LYS A 26 46.835 8.577 17.824 1.00 0.00 H new ATOM 0 HB2 LYS A 26 46.261 8.079 20.181 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.731 7.412 19.646 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.881 5.714 18.286 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.440 6.440 18.623 1.00 0.00 H new ATOM 0 HD2 LYS A 26 47.141 5.949 21.060 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.584 5.220 20.721 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.690 3.519 19.260 1.00 0.00 H new ATOM 0 HE3 LYS A 26 48.249 4.256 19.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.867 2.366 21.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 47.964 3.791 21.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.453 3.077 21.631 1.00 0.00 H new TER 483 LYS A 26