USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 221 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 4 LYS NZ :NH3+ -120:sc= -0.01 (180deg=-0.211) USER MOD Single : A 6 MET CE :methyl 170:sc=-0.00428 (180deg=-0.0404) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -0.16 K(o=-0.16,f=-2.5!) USER MOD Single : A 12 SER OG : rot 72:sc= 0.103 USER MOD Single : A 13 ASN : amide:sc= -1.01! C(o=-1!,f=-5.9!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot -90:sc= -0.4 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -148:sc= -0.0592 (180deg=-0.885) USER MOD ----------------------------------------------------------------- ATOM 35 N LYS A 4 -4.783 1.552 3.944 1.00 0.00 N ATOM 36 CA LYS A 4 -3.565 1.672 4.791 1.00 0.00 C ATOM 37 C LYS A 4 -2.815 0.339 4.789 1.00 0.00 C ATOM 38 O LYS A 4 -3.365 -0.682 4.433 1.00 0.00 O ATOM 39 CB LYS A 4 -4.087 1.999 6.191 1.00 0.00 C ATOM 40 CG LYS A 4 -2.997 2.720 6.984 1.00 0.00 C ATOM 41 CD LYS A 4 -2.109 1.687 7.680 1.00 0.00 C ATOM 42 CE LYS A 4 -2.109 1.947 9.188 1.00 0.00 C ATOM 43 NZ LYS A 4 -3.468 1.547 9.646 1.00 0.00 N ATOM 0 HA LYS A 4 -2.873 2.435 4.434 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.977 2.625 6.122 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.381 1.084 6.705 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.398 3.341 6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.447 3.385 7.721 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.473 0.681 7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.093 1.744 7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.336 1.365 9.689 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.911 2.996 9.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.944 2.365 10.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.023 1.211 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.387 0.785 10.349 1.00 0.00 H new ATOM 57 N PHE A 5 -1.565 0.333 5.166 1.00 0.00 N ATOM 58 CA PHE A 5 -0.797 -0.945 5.162 1.00 0.00 C ATOM 59 C PHE A 5 -1.659 -2.093 5.688 1.00 0.00 C ATOM 60 O PHE A 5 -2.460 -1.921 6.585 1.00 0.00 O ATOM 61 CB PHE A 5 0.389 -0.711 6.096 1.00 0.00 C ATOM 62 CG PHE A 5 1.370 -1.856 5.965 1.00 0.00 C ATOM 63 CD1 PHE A 5 1.875 -2.204 4.707 1.00 0.00 C ATOM 64 CD2 PHE A 5 1.783 -2.561 7.103 1.00 0.00 C ATOM 65 CE1 PHE A 5 2.797 -3.253 4.587 1.00 0.00 C ATOM 66 CE2 PHE A 5 2.701 -3.612 6.981 1.00 0.00 C ATOM 67 CZ PHE A 5 3.209 -3.955 5.723 1.00 0.00 C ATOM 0 H PHE A 5 -1.044 1.154 5.475 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.479 -1.218 4.156 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.879 0.231 5.850 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.043 -0.631 7.127 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.554 -1.664 3.828 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.394 -2.294 8.074 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.189 -3.519 3.616 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.017 -4.158 7.858 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.920 -4.763 5.630 1.00 0.00 H new ATOM 77 N MET A 6 -1.490 -3.260 5.131 1.00 0.00 N ATOM 78 CA MET A 6 -2.275 -4.451 5.576 1.00 0.00 C ATOM 79 C MET A 6 -3.715 -4.385 5.054 1.00 0.00 C ATOM 80 O MET A 6 -4.559 -5.164 5.451 1.00 0.00 O ATOM 81 CB MET A 6 -2.259 -4.423 7.111 1.00 0.00 C ATOM 82 CG MET A 6 -0.867 -4.027 7.614 1.00 0.00 C ATOM 83 SD MET A 6 -0.613 -4.704 9.274 1.00 0.00 S ATOM 84 CE MET A 6 -0.106 -6.365 8.768 1.00 0.00 C ATOM 0 H MET A 6 -0.831 -3.444 4.374 1.00 0.00 H new ATOM 0 HA MET A 6 -1.842 -5.373 5.188 1.00 0.00 H new ATOM 0 HB2 MET A 6 -3.002 -3.715 7.478 1.00 0.00 H new ATOM 0 HB3 MET A 6 -2.531 -5.403 7.504 1.00 0.00 H new ATOM 0 HG2 MET A 6 -0.102 -4.403 6.935 1.00 0.00 H new ATOM 0 HG3 MET A 6 -0.770 -2.941 7.633 1.00 0.00 H new ATOM 0 HE1 MET A 6 0.273 -6.909 9.633 1.00 0.00 H new ATOM 0 HE2 MET A 6 -0.962 -6.896 8.352 1.00 0.00 H new ATOM 0 HE3 MET A 6 0.677 -6.292 8.013 1.00 0.00 H new ATOM 94 N TRP A 7 -4.008 -3.468 4.172 1.00 0.00 N ATOM 95 CA TRP A 7 -5.400 -3.371 3.639 1.00 0.00 C ATOM 96 C TRP A 7 -5.531 -4.112 2.304 1.00 0.00 C ATOM 97 O TRP A 7 -4.768 -3.897 1.383 1.00 0.00 O ATOM 98 CB TRP A 7 -5.654 -1.880 3.433 1.00 0.00 C ATOM 99 CG TRP A 7 -6.081 -1.265 4.723 1.00 0.00 C ATOM 100 CD1 TRP A 7 -5.545 -1.540 5.933 1.00 0.00 C ATOM 101 CD2 TRP A 7 -7.124 -0.281 4.950 1.00 0.00 C ATOM 102 NE1 TRP A 7 -6.201 -0.782 6.890 1.00 0.00 N ATOM 103 CE2 TRP A 7 -7.179 0.006 6.331 1.00 0.00 C ATOM 104 CE3 TRP A 7 -8.017 0.383 4.098 1.00 0.00 C ATOM 105 CZ2 TRP A 7 -8.086 0.918 6.853 1.00 0.00 C ATOM 106 CZ3 TRP A 7 -8.940 1.309 4.618 1.00 0.00 C ATOM 107 CH2 TRP A 7 -8.974 1.575 5.995 1.00 0.00 C ATOM 0 H TRP A 7 -3.349 -2.785 3.798 1.00 0.00 H new ATOM 0 HA TRP A 7 -6.117 -3.823 4.324 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.750 -1.393 3.068 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.424 -1.733 2.675 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -4.740 -2.235 6.122 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -5.985 -0.806 7.887 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -7.997 0.183 3.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -8.106 1.119 7.914 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -9.625 1.817 3.955 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -9.684 2.285 6.392 1.00 0.00 H new ATOM 118 N LYS A 8 -6.508 -4.976 2.193 1.00 0.00 N ATOM 119 CA LYS A 8 -6.710 -5.725 0.919 1.00 0.00 C ATOM 120 C LYS A 8 -6.821 -4.741 -0.247 1.00 0.00 C ATOM 121 O LYS A 8 -7.512 -3.745 -0.169 1.00 0.00 O ATOM 122 CB LYS A 8 -8.025 -6.484 1.107 1.00 0.00 C ATOM 123 CG LYS A 8 -7.848 -7.935 0.657 1.00 0.00 C ATOM 124 CD LYS A 8 -7.215 -8.748 1.788 1.00 0.00 C ATOM 125 CE LYS A 8 -8.277 -9.635 2.441 1.00 0.00 C ATOM 126 NZ LYS A 8 -7.579 -10.919 2.730 1.00 0.00 N ATOM 0 H LYS A 8 -7.175 -5.194 2.933 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.883 -6.399 0.696 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -8.329 -6.452 2.153 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.817 -6.008 0.530 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.813 -8.362 0.384 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.218 -7.977 -0.232 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.404 -9.363 1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.779 -8.079 2.530 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.664 -9.182 3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.127 -9.788 1.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.243 -11.581 3.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.227 -11.331 1.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.779 -10.743 3.370 1.00 0.00 H new ATOM 140 N CYS A 9 -6.132 -5.005 -1.320 1.00 0.00 N ATOM 141 CA CYS A 9 -6.176 -4.079 -2.485 1.00 0.00 C ATOM 142 C CYS A 9 -6.326 -4.867 -3.791 1.00 0.00 C ATOM 143 O CYS A 9 -6.379 -6.080 -3.790 1.00 0.00 O ATOM 144 CB CYS A 9 -4.832 -3.348 -2.454 1.00 0.00 C ATOM 145 SG CYS A 9 -3.511 -4.488 -1.956 1.00 0.00 S ATOM 0 H CYS A 9 -5.538 -5.825 -1.441 1.00 0.00 H new ATOM 0 HA CYS A 9 -7.021 -3.392 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -4.613 -2.933 -3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.881 -2.510 -1.758 1.00 0.00 H new ATOM 150 N LYS A 10 -6.394 -4.185 -4.904 1.00 0.00 N ATOM 151 CA LYS A 10 -6.539 -4.897 -6.208 1.00 0.00 C ATOM 152 C LYS A 10 -5.203 -4.907 -6.954 1.00 0.00 C ATOM 153 O LYS A 10 -4.926 -5.783 -7.750 1.00 0.00 O ATOM 154 CB LYS A 10 -7.609 -4.104 -6.972 1.00 0.00 C ATOM 155 CG LYS A 10 -6.988 -2.945 -7.764 1.00 0.00 C ATOM 156 CD LYS A 10 -6.960 -3.305 -9.251 1.00 0.00 C ATOM 157 CE LYS A 10 -6.444 -2.112 -10.057 1.00 0.00 C ATOM 158 NZ LYS A 10 -7.077 -2.250 -11.398 1.00 0.00 N ATOM 0 H LYS A 10 -6.356 -3.168 -4.967 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.828 -5.941 -6.090 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.140 -4.769 -7.653 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.345 -3.713 -6.270 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.566 -2.034 -7.610 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -5.977 -2.746 -7.407 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -6.319 -4.172 -9.414 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.959 -3.580 -9.588 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.719 -1.169 -9.586 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.357 -2.126 -10.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.770 -1.466 -12.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.791 -3.154 -11.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.112 -2.226 -11.297 1.00 0.00 H new ATOM 172 N ASN A 11 -4.376 -3.936 -6.694 1.00 0.00 N ATOM 173 CA ASN A 11 -3.052 -3.871 -7.376 1.00 0.00 C ATOM 174 C ASN A 11 -2.269 -2.638 -6.913 1.00 0.00 C ATOM 175 O ASN A 11 -1.058 -2.665 -6.819 1.00 0.00 O ATOM 176 CB ASN A 11 -3.368 -3.772 -8.868 1.00 0.00 C ATOM 177 CG ASN A 11 -2.235 -4.413 -9.670 1.00 0.00 C ATOM 178 OD1 ASN A 11 -1.531 -5.269 -9.170 1.00 0.00 O ATOM 179 ND2 ASN A 11 -2.026 -4.033 -10.901 1.00 0.00 N ATOM 0 H ASN A 11 -4.560 -3.179 -6.035 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.437 -4.741 -7.148 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -4.311 -4.273 -9.085 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -3.488 -2.728 -9.157 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.272 -4.454 -11.444 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -2.617 -3.315 -11.320 1.00 0.00 H new ATOM 186 N SER A 12 -2.943 -1.555 -6.625 1.00 0.00 N ATOM 187 CA SER A 12 -2.221 -0.330 -6.170 1.00 0.00 C ATOM 188 C SER A 12 -3.161 0.879 -6.127 1.00 0.00 C ATOM 189 O SER A 12 -3.060 1.725 -5.260 1.00 0.00 O ATOM 190 CB SER A 12 -1.119 -0.107 -7.204 1.00 0.00 C ATOM 191 OG SER A 12 0.146 -0.128 -6.556 1.00 0.00 O ATOM 0 H SER A 12 -3.957 -1.466 -6.685 1.00 0.00 H new ATOM 0 HA SER A 12 -1.824 -0.451 -5.162 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.161 -0.882 -7.970 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.266 0.848 -7.709 1.00 0.00 H new ATOM 0 HG SER A 12 0.358 -1.045 -6.283 1.00 0.00 H new ATOM 197 N ASN A 13 -4.067 0.972 -7.058 1.00 0.00 N ATOM 198 CA ASN A 13 -5.006 2.131 -7.076 1.00 0.00 C ATOM 199 C ASN A 13 -5.836 2.169 -5.790 1.00 0.00 C ATOM 200 O ASN A 13 -6.503 3.143 -5.498 1.00 0.00 O ATOM 201 CB ASN A 13 -5.903 1.893 -8.290 1.00 0.00 C ATOM 202 CG ASN A 13 -5.038 1.773 -9.546 1.00 0.00 C ATOM 203 OD1 ASN A 13 -3.835 1.624 -9.458 1.00 0.00 O ATOM 204 ND2 ASN A 13 -5.604 1.833 -10.719 1.00 0.00 N ATOM 0 H ASN A 13 -4.200 0.295 -7.810 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.481 3.084 -7.136 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.489 0.984 -8.150 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -6.611 2.715 -8.400 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.037 1.755 -11.563 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -6.614 1.958 -10.792 1.00 0.00 H new ATOM 211 N ASP A 14 -5.802 1.120 -5.018 1.00 0.00 N ATOM 212 CA ASP A 14 -6.590 1.102 -3.754 1.00 0.00 C ATOM 213 C ASP A 14 -5.702 1.501 -2.568 1.00 0.00 C ATOM 214 O ASP A 14 -6.185 1.840 -1.506 1.00 0.00 O ATOM 215 CB ASP A 14 -7.064 -0.343 -3.608 1.00 0.00 C ATOM 216 CG ASP A 14 -7.721 -0.795 -4.913 1.00 0.00 C ATOM 217 OD1 ASP A 14 -7.947 0.052 -5.762 1.00 0.00 O ATOM 218 OD2 ASP A 14 -7.987 -1.979 -5.042 1.00 0.00 O ATOM 0 H ASP A 14 -5.263 0.275 -5.207 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.422 1.805 -3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.221 -0.992 -3.368 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.773 -0.424 -2.784 1.00 0.00 H new ATOM 223 N CYS A 15 -4.409 1.453 -2.741 1.00 0.00 N ATOM 224 CA CYS A 15 -3.491 1.816 -1.625 1.00 0.00 C ATOM 225 C CYS A 15 -3.309 3.333 -1.526 1.00 0.00 C ATOM 226 O CYS A 15 -3.662 4.077 -2.420 1.00 0.00 O ATOM 227 CB CYS A 15 -2.172 1.147 -1.996 1.00 0.00 C ATOM 228 SG CYS A 15 -2.456 -0.624 -2.211 1.00 0.00 S ATOM 0 H CYS A 15 -3.949 1.178 -3.609 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.875 1.494 -0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.775 1.580 -2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.430 1.318 -1.216 1.00 0.00 H new ATOM 233 N CYS A 16 -2.749 3.790 -0.437 1.00 0.00 N ATOM 234 CA CYS A 16 -2.525 5.258 -0.261 1.00 0.00 C ATOM 235 C CYS A 16 -1.131 5.659 -0.744 1.00 0.00 C ATOM 236 O CYS A 16 -0.353 4.839 -1.192 1.00 0.00 O ATOM 237 CB CYS A 16 -2.649 5.513 1.237 1.00 0.00 C ATOM 238 SG CYS A 16 -3.952 6.732 1.545 1.00 0.00 S ATOM 0 H CYS A 16 -2.436 3.209 0.341 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.242 5.840 -0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.879 4.582 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.700 5.873 1.634 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.055 6.944 2.824 1.00 0.00 H new ATOM 243 N LYS A 17 -0.812 6.922 -0.653 1.00 0.00 N ATOM 244 CA LYS A 17 0.523 7.398 -1.098 1.00 0.00 C ATOM 245 C LYS A 17 1.630 6.596 -0.410 1.00 0.00 C ATOM 246 O LYS A 17 1.440 6.050 0.659 1.00 0.00 O ATOM 247 CB LYS A 17 0.579 8.862 -0.664 1.00 0.00 C ATOM 248 CG LYS A 17 1.869 9.501 -1.178 1.00 0.00 C ATOM 249 CD LYS A 17 1.620 10.110 -2.558 1.00 0.00 C ATOM 250 CE LYS A 17 0.937 11.470 -2.398 1.00 0.00 C ATOM 251 NZ LYS A 17 0.360 11.767 -3.740 1.00 0.00 N ATOM 0 H LYS A 17 -1.427 7.648 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 17 0.667 7.280 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.285 9.400 -1.053 1.00 0.00 H new ATOM 0 HB3 LYS A 17 0.535 8.931 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.208 10.271 -0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.660 8.753 -1.236 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.563 10.225 -3.092 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.995 9.445 -3.154 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.161 11.435 -1.633 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.650 12.237 -2.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.127 12.686 -3.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.123 11.800 -4.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.319 11.023 -3.998 1.00 0.00 H new ATOM 265 N ASP A 18 2.785 6.519 -1.013 1.00 0.00 N ATOM 266 CA ASP A 18 3.895 5.747 -0.388 1.00 0.00 C ATOM 267 C ASP A 18 3.405 4.341 -0.045 1.00 0.00 C ATOM 268 O ASP A 18 3.889 3.704 0.870 1.00 0.00 O ATOM 269 CB ASP A 18 4.249 6.518 0.884 1.00 0.00 C ATOM 270 CG ASP A 18 5.251 7.626 0.548 1.00 0.00 C ATOM 271 OD1 ASP A 18 5.608 7.739 -0.612 1.00 0.00 O ATOM 272 OD2 ASP A 18 5.641 8.341 1.457 1.00 0.00 O ATOM 0 H ASP A 18 3.007 6.956 -1.908 1.00 0.00 H new ATOM 0 HA ASP A 18 4.757 5.641 -1.046 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.349 6.948 1.324 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.674 5.842 1.626 1.00 0.00 H new ATOM 277 N LEU A 19 2.436 3.860 -0.774 1.00 0.00 N ATOM 278 CA LEU A 19 1.897 2.501 -0.498 1.00 0.00 C ATOM 279 C LEU A 19 1.447 1.828 -1.799 1.00 0.00 C ATOM 280 O LEU A 19 0.880 2.456 -2.671 1.00 0.00 O ATOM 281 CB LEU A 19 0.704 2.742 0.424 1.00 0.00 C ATOM 282 CG LEU A 19 0.405 1.469 1.214 1.00 0.00 C ATOM 283 CD1 LEU A 19 1.512 1.234 2.241 1.00 0.00 C ATOM 284 CD2 LEU A 19 -0.933 1.626 1.937 1.00 0.00 C ATOM 0 H LEU A 19 1.994 4.352 -1.551 1.00 0.00 H new ATOM 0 HA LEU A 19 2.640 1.842 -0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.919 3.564 1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.168 3.033 -0.161 1.00 0.00 H new ATOM 0 HG LEU A 19 0.356 0.620 0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.299 0.326 2.805 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.468 1.126 1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.560 2.082 2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.150 0.719 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.881 2.475 2.619 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.724 1.796 1.206 1.00 0.00 H new ATOM 296 N VAL A 20 1.695 0.552 -1.935 1.00 0.00 N ATOM 297 CA VAL A 20 1.280 -0.161 -3.178 1.00 0.00 C ATOM 298 C VAL A 20 0.874 -1.602 -2.854 1.00 0.00 C ATOM 299 O VAL A 20 1.513 -2.278 -2.075 1.00 0.00 O ATOM 300 CB VAL A 20 2.517 -0.151 -4.077 1.00 0.00 C ATOM 301 CG1 VAL A 20 3.032 1.280 -4.230 1.00 0.00 C ATOM 302 CG2 VAL A 20 3.609 -1.022 -3.450 1.00 0.00 C ATOM 0 H VAL A 20 2.166 -0.026 -1.240 1.00 0.00 H new ATOM 0 HA VAL A 20 0.423 0.315 -3.654 1.00 0.00 H new ATOM 0 HB VAL A 20 2.253 -0.546 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.913 1.283 -4.871 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.256 1.900 -4.678 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.295 1.679 -3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.491 -1.016 -4.090 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.870 -0.627 -2.468 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.244 -2.044 -3.345 1.00 0.00 H new ATOM 312 N CYS A 21 -0.182 -2.076 -3.450 1.00 0.00 N ATOM 313 CA CYS A 21 -0.630 -3.475 -3.184 1.00 0.00 C ATOM 314 C CYS A 21 0.533 -4.453 -3.382 1.00 0.00 C ATOM 315 O CYS A 21 1.440 -4.193 -4.147 1.00 0.00 O ATOM 316 CB CYS A 21 -1.718 -3.729 -4.227 1.00 0.00 C ATOM 317 SG CYS A 21 -2.732 -5.125 -3.702 1.00 0.00 S ATOM 0 H CYS A 21 -0.758 -1.556 -4.112 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.988 -3.612 -2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.337 -2.840 -4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.267 -3.937 -5.197 1.00 0.00 H new ATOM 322 N SER A 22 0.522 -5.579 -2.710 1.00 0.00 N ATOM 323 CA SER A 22 1.642 -6.542 -2.895 1.00 0.00 C ATOM 324 C SER A 22 1.161 -7.981 -2.713 1.00 0.00 C ATOM 325 O SER A 22 0.702 -8.367 -1.652 1.00 0.00 O ATOM 326 CB SER A 22 2.665 -6.172 -1.825 1.00 0.00 C ATOM 327 OG SER A 22 3.967 -6.194 -2.395 1.00 0.00 O ATOM 0 H SER A 22 -0.203 -5.866 -2.053 1.00 0.00 H new ATOM 0 HA SER A 22 2.064 -6.486 -3.899 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.447 -5.182 -1.424 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.608 -6.873 -0.992 1.00 0.00 H new ATOM 0 HG SER A 22 4.352 -7.090 -2.297 1.00 0.00 H new ATOM 333 N SER A 23 1.277 -8.778 -3.746 1.00 0.00 N ATOM 334 CA SER A 23 0.854 -10.196 -3.647 1.00 0.00 C ATOM 335 C SER A 23 1.684 -10.882 -2.566 1.00 0.00 C ATOM 336 O SER A 23 1.288 -11.876 -1.989 1.00 0.00 O ATOM 337 CB SER A 23 1.148 -10.796 -5.022 1.00 0.00 C ATOM 338 OG SER A 23 1.649 -12.116 -4.863 1.00 0.00 O ATOM 0 H SER A 23 1.649 -8.500 -4.654 1.00 0.00 H new ATOM 0 HA SER A 23 -0.197 -10.313 -3.382 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.241 -10.810 -5.627 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.875 -10.180 -5.552 1.00 0.00 H new ATOM 0 HG SER A 23 1.837 -12.503 -5.744 1.00 0.00 H new ATOM 344 N ARG A 24 2.833 -10.333 -2.278 1.00 0.00 N ATOM 345 CA ARG A 24 3.700 -10.916 -1.221 1.00 0.00 C ATOM 346 C ARG A 24 3.167 -10.480 0.137 1.00 0.00 C ATOM 347 O ARG A 24 3.100 -11.250 1.075 1.00 0.00 O ATOM 348 CB ARG A 24 5.086 -10.323 -1.473 1.00 0.00 C ATOM 349 CG ARG A 24 6.151 -11.215 -0.834 1.00 0.00 C ATOM 350 CD ARG A 24 7.457 -10.429 -0.698 1.00 0.00 C ATOM 351 NE ARG A 24 7.923 -10.696 0.691 1.00 0.00 N ATOM 352 CZ ARG A 24 8.726 -11.697 0.926 1.00 0.00 C ATOM 353 NH1 ARG A 24 8.898 -12.621 0.020 1.00 0.00 N ATOM 354 NH2 ARG A 24 9.355 -11.776 2.067 1.00 0.00 N ATOM 0 H ARG A 24 3.208 -9.501 -2.734 1.00 0.00 H new ATOM 0 HA ARG A 24 3.727 -12.006 -1.237 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.266 -10.236 -2.545 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.143 -9.317 -1.057 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.815 -11.556 0.145 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.310 -12.104 -1.444 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.194 -10.757 -1.432 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.296 -9.364 -0.863 1.00 0.00 H new ATOM 0 HE ARG A 24 7.615 -10.097 1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.405 -12.560 -0.871 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.526 -13.404 0.203 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.219 -11.055 2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.983 -12.559 2.250 1.00 0.00 H new ATOM 368 N TRP A 25 2.764 -9.246 0.238 1.00 0.00 N ATOM 369 CA TRP A 25 2.203 -8.751 1.523 1.00 0.00 C ATOM 370 C TRP A 25 0.689 -8.875 1.504 1.00 0.00 C ATOM 371 O TRP A 25 0.022 -8.492 2.424 1.00 0.00 O ATOM 372 CB TRP A 25 2.611 -7.296 1.635 1.00 0.00 C ATOM 373 CG TRP A 25 4.098 -7.214 1.638 1.00 0.00 C ATOM 374 CD1 TRP A 25 4.859 -6.771 0.612 1.00 0.00 C ATOM 375 CD2 TRP A 25 5.021 -7.595 2.698 1.00 0.00 C ATOM 376 NE1 TRP A 25 6.190 -6.849 0.979 1.00 0.00 N ATOM 377 CE2 TRP A 25 6.338 -7.349 2.252 1.00 0.00 C ATOM 378 CE3 TRP A 25 4.846 -8.122 3.994 1.00 0.00 C ATOM 379 CZ2 TRP A 25 7.442 -7.612 3.048 1.00 0.00 C ATOM 380 CZ3 TRP A 25 5.963 -8.390 4.804 1.00 0.00 C ATOM 381 CH2 TRP A 25 7.260 -8.135 4.332 1.00 0.00 C ATOM 0 H TRP A 25 2.799 -8.558 -0.515 1.00 0.00 H new ATOM 0 HA TRP A 25 2.573 -9.327 2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 25 2.203 -6.724 0.801 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.207 -6.860 2.549 1.00 0.00 H new ATOM 0 HD1 TRP A 25 4.488 -6.415 -0.338 1.00 0.00 H new ATOM 0 HE1 TRP A 25 6.967 -6.570 0.379 1.00 0.00 H new ATOM 0 HE3 TRP A 25 3.851 -8.320 4.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 8.437 -7.414 2.678 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.822 -8.795 5.795 1.00 0.00 H new ATOM 0 HH2 TRP A 25 8.115 -8.342 4.959 1.00 0.00 H new ATOM 392 N LYS A 26 0.143 -9.430 0.465 1.00 0.00 N ATOM 393 CA LYS A 26 -1.335 -9.615 0.407 1.00 0.00 C ATOM 394 C LYS A 26 -2.050 -8.303 0.711 1.00 0.00 C ATOM 395 O LYS A 26 -3.174 -8.297 1.170 1.00 0.00 O ATOM 396 CB LYS A 26 -1.714 -10.667 1.481 1.00 0.00 C ATOM 397 CG LYS A 26 -0.484 -11.282 2.183 1.00 0.00 C ATOM 398 CD LYS A 26 -0.327 -10.677 3.582 1.00 0.00 C ATOM 399 CE LYS A 26 -0.563 -11.761 4.638 1.00 0.00 C ATOM 400 NZ LYS A 26 -1.950 -12.246 4.388 1.00 0.00 N ATOM 0 H LYS A 26 0.654 -9.766 -0.351 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.633 -9.942 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -2.356 -10.201 2.228 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.294 -11.463 1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.598 -12.364 2.255 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.414 -11.095 1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.671 -10.254 3.697 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.037 -9.861 3.718 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.161 -12.570 4.542 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.461 -11.359 5.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.384 -12.537 5.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.514 -11.482 3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.922 -13.058 3.739 1.00 0.00 H new ATOM 414 N TRP A 27 -1.423 -7.196 0.447 1.00 0.00 N ATOM 415 CA TRP A 27 -2.094 -5.891 0.712 1.00 0.00 C ATOM 416 C TRP A 27 -1.161 -4.718 0.412 1.00 0.00 C ATOM 417 O TRP A 27 -0.018 -4.890 0.034 1.00 0.00 O ATOM 418 CB TRP A 27 -2.493 -5.899 2.196 1.00 0.00 C ATOM 419 CG TRP A 27 -1.327 -6.279 3.054 1.00 0.00 C ATOM 420 CD1 TRP A 27 -0.094 -5.734 2.984 1.00 0.00 C ATOM 421 CD2 TRP A 27 -1.269 -7.267 4.124 1.00 0.00 C ATOM 422 NE1 TRP A 27 0.713 -6.338 3.931 1.00 0.00 N ATOM 423 CE2 TRP A 27 0.039 -7.281 4.653 1.00 0.00 C ATOM 424 CE3 TRP A 27 -2.206 -8.144 4.671 1.00 0.00 C ATOM 425 CZ2 TRP A 27 0.407 -8.129 5.685 1.00 0.00 C ATOM 426 CZ3 TRP A 27 -1.843 -9.008 5.718 1.00 0.00 C ATOM 427 CH2 TRP A 27 -0.534 -8.998 6.225 1.00 0.00 C ATOM 0 H TRP A 27 -0.481 -7.134 0.062 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.965 -5.768 0.068 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.858 -4.913 2.485 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.312 -6.601 2.354 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.212 -4.955 2.301 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.696 -6.106 4.073 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -3.216 -8.159 4.288 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 1.417 -8.115 6.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -2.575 -9.684 6.135 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -0.259 -9.662 7.031 1.00 0.00 H new ATOM 438 N CYS A 28 -1.657 -3.524 0.577 1.00 0.00 N ATOM 439 CA CYS A 28 -0.835 -2.314 0.308 1.00 0.00 C ATOM 440 C CYS A 28 0.417 -2.319 1.187 1.00 0.00 C ATOM 441 O CYS A 28 0.353 -2.575 2.373 1.00 0.00 O ATOM 442 CB CYS A 28 -1.761 -1.151 0.666 1.00 0.00 C ATOM 443 SG CYS A 28 -3.200 -1.201 -0.426 1.00 0.00 S ATOM 0 H CYS A 28 -2.609 -3.334 0.891 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.482 -2.255 -0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.074 -1.224 1.708 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.236 -0.202 0.556 1.00 0.00 H new ATOM 448 N VAL A 29 1.558 -2.047 0.613 1.00 0.00 N ATOM 449 CA VAL A 29 2.813 -2.047 1.415 1.00 0.00 C ATOM 450 C VAL A 29 3.555 -0.721 1.261 1.00 0.00 C ATOM 451 O VAL A 29 3.416 -0.030 0.273 1.00 0.00 O ATOM 452 CB VAL A 29 3.649 -3.189 0.844 1.00 0.00 C ATOM 453 CG1 VAL A 29 2.936 -4.519 1.094 1.00 0.00 C ATOM 454 CG2 VAL A 29 3.829 -2.980 -0.660 1.00 0.00 C ATOM 0 H VAL A 29 1.674 -1.825 -0.376 1.00 0.00 H new ATOM 0 HA VAL A 29 2.612 -2.173 2.479 1.00 0.00 H new ATOM 0 HB VAL A 29 4.625 -3.206 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 29 3.533 -5.334 0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.805 -4.666 2.166 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.960 -4.506 0.608 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.426 -3.794 -1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.853 -2.965 -1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.337 -2.032 -0.837 1.00 0.00 H new ATOM 464 N LEU A 30 4.341 -0.364 2.239 1.00 0.00 N ATOM 465 CA LEU A 30 5.102 0.916 2.170 1.00 0.00 C ATOM 466 C LEU A 30 5.976 0.967 0.907 1.00 0.00 C ATOM 467 O LEU A 30 7.167 0.731 0.957 1.00 0.00 O ATOM 468 CB LEU A 30 5.969 0.936 3.432 1.00 0.00 C ATOM 469 CG LEU A 30 6.709 -0.398 3.588 1.00 0.00 C ATOM 470 CD1 LEU A 30 8.173 -0.222 3.178 1.00 0.00 C ATOM 471 CD2 LEU A 30 6.641 -0.846 5.052 1.00 0.00 C ATOM 0 H LEU A 30 4.490 -0.908 3.089 1.00 0.00 H new ATOM 0 HA LEU A 30 4.438 1.779 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.687 1.754 3.376 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.346 1.119 4.307 1.00 0.00 H new ATOM 0 HG LEU A 30 6.242 -1.150 2.952 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.699 -1.170 3.289 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.223 0.101 2.138 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.641 0.529 3.814 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.166 -1.794 5.167 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.110 -0.093 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.599 -0.970 5.346 1.00 0.00 H new