USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, 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 Set 1.1: A 5 LYS NZ :NH3+ -165:sc= 0.0903 (180deg=0) USER MOD Set 1.2: A 8 SER OG : rot 50:sc= -3.44 USER MOD Single : A 1 ASP N :NH3+ -143:sc= 0.304 (180deg=0.00546) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 13 ASN : amide:sc=-0.00852 K(o=-0.0085,f=-1.2) USER MOD Single : A 20 TYR OH : rot 114:sc= 1 USER MOD Single : A 27 LYS NZ :NH3+ 158:sc= -0.442 (180deg=-1.47!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.728 -7.800 9.782 1.00 1.00 N ATOM 2 CA ASP A 1 4.540 -8.795 8.693 1.00 1.00 C ATOM 3 C ASP A 1 3.255 -8.527 7.916 1.00 1.00 C ATOM 4 O ASP A 1 3.240 -8.574 6.686 1.00 1.00 O ATOM 5 CB ASP A 1 4.501 -10.194 9.312 1.00 1.00 C ATOM 6 CG ASP A 1 3.338 -10.374 10.268 1.00 1.00 C ATOM 7 OD1 ASP A 1 3.395 -9.816 11.384 1.00 1.00 O ATOM 8 OD2 ASP A 1 2.370 -11.072 9.900 1.00 1.00 O ATOM 0 H1 ASP A 1 5.738 -7.569 9.871 1.00 1.00 H new ATOM 0 H2 ASP A 1 4.193 -6.936 9.559 1.00 1.00 H new ATOM 0 H3 ASP A 1 4.384 -8.198 10.679 1.00 1.00 H new ATOM 0 HA ASP A 1 5.370 -8.717 7.991 1.00 1.00 H new ATOM 0 HB2 ASP A 1 4.433 -10.937 8.518 1.00 1.00 H new ATOM 0 HB3 ASP A 1 5.435 -10.379 9.842 1.00 1.00 H new ATOM 15 N ASP A 2 2.177 -8.245 8.642 1.00 1.00 N ATOM 16 CA ASP A 2 0.889 -7.970 8.023 1.00 1.00 C ATOM 17 C ASP A 2 0.943 -6.679 7.209 1.00 1.00 C ATOM 18 O ASP A 2 0.765 -6.698 5.992 1.00 1.00 O ATOM 19 CB ASP A 2 -0.197 -7.874 9.097 1.00 1.00 C ATOM 20 CG ASP A 2 -1.550 -7.488 8.529 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.802 -7.783 7.342 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.357 -6.890 9.272 1.00 1.00 O ATOM 0 H ASP A 2 2.172 -8.201 9.661 1.00 1.00 H new ATOM 0 HA ASP A 2 0.649 -8.790 7.346 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.282 -8.833 9.608 1.00 1.00 H new ATOM 0 HB3 ASP A 2 0.101 -7.139 9.845 1.00 1.00 H new ATOM 27 N CYS A 3 1.191 -5.563 7.899 1.00 1.00 N ATOM 28 CA CYS A 3 1.275 -4.242 7.267 1.00 1.00 C ATOM 29 C CYS A 3 0.183 -4.028 6.221 1.00 1.00 C ATOM 30 O CYS A 3 -0.686 -4.877 6.027 1.00 1.00 O ATOM 31 CB CYS A 3 2.650 -4.020 6.646 1.00 1.00 C ATOM 32 SG CYS A 3 3.226 -5.360 5.556 1.00 1.00 S ATOM 0 H CYS A 3 1.339 -5.548 8.908 1.00 1.00 H new ATOM 0 HA CYS A 3 1.120 -3.507 8.057 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.629 -3.091 6.076 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.377 -3.886 7.447 1.00 1.00 H new ATOM 37 N GLY A 4 0.213 -2.863 5.572 1.00 1.00 N ATOM 38 CA GLY A 4 -0.776 -2.529 4.587 1.00 1.00 C ATOM 39 C GLY A 4 -1.111 -3.665 3.638 1.00 1.00 C ATOM 40 O GLY A 4 -0.417 -4.680 3.593 1.00 1.00 O ATOM 0 H GLY A 4 0.920 -2.143 5.723 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.687 -2.213 5.095 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.422 -1.677 4.007 1.00 1.00 H new ATOM 44 N LYS A 5 -2.175 -3.474 2.870 1.00 1.00 N ATOM 45 CA LYS A 5 -2.619 -4.463 1.896 1.00 1.00 C ATOM 46 C LYS A 5 -2.690 -3.830 0.510 1.00 1.00 C ATOM 47 O LYS A 5 -2.361 -2.663 0.350 1.00 1.00 O ATOM 48 CB LYS A 5 -3.988 -5.026 2.289 1.00 1.00 C ATOM 49 CG LYS A 5 -4.168 -5.213 3.785 1.00 1.00 C ATOM 50 CD LYS A 5 -5.481 -4.623 4.276 1.00 1.00 C ATOM 51 CE LYS A 5 -6.673 -5.236 3.558 1.00 1.00 C ATOM 52 NZ LYS A 5 -7.954 -4.589 3.955 1.00 1.00 N ATOM 0 H LYS A 5 -2.752 -2.634 2.904 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.901 -5.283 1.878 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.765 -4.357 1.920 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -4.132 -5.986 1.793 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -4.135 -6.276 4.025 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -3.338 -4.742 4.312 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -5.577 -4.789 5.349 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.477 -3.544 4.120 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -6.536 -5.140 2.481 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -6.721 -6.302 3.779 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -8.752 -5.184 3.652 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -7.980 -4.475 4.988 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -8.026 -3.656 3.502 1.00 1.00 H new ATOM 66 N LEU A 6 -3.111 -4.597 -0.488 1.00 1.00 N ATOM 67 CA LEU A 6 -3.208 -4.082 -1.851 1.00 1.00 C ATOM 68 C LEU A 6 -4.343 -3.066 -1.984 1.00 1.00 C ATOM 69 O LEU A 6 -5.515 -3.418 -1.858 1.00 1.00 O ATOM 70 CB LEU A 6 -3.429 -5.236 -2.831 1.00 1.00 C ATOM 71 CG LEU A 6 -2.155 -5.905 -3.352 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.534 -5.073 -4.463 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.157 -6.120 -2.222 1.00 1.00 C ATOM 0 H LEU A 6 -3.390 -5.572 -0.382 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.271 -3.577 -2.086 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.043 -5.993 -2.343 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.998 -4.864 -3.683 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.422 -6.880 -3.759 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.629 -5.563 -4.822 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.244 -4.975 -5.284 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.283 -4.084 -4.080 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.259 -6.597 -2.615 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.894 -5.158 -1.781 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.603 -6.759 -1.460 1.00 1.00 H new ATOM 85 N PHE A 7 -3.991 -1.800 -2.242 1.00 1.00 N ATOM 86 CA PHE A 7 -5.001 -0.735 -2.395 1.00 1.00 C ATOM 87 C PHE A 7 -5.585 -0.304 -1.049 1.00 1.00 C ATOM 88 O PHE A 7 -6.349 0.659 -0.978 1.00 1.00 O ATOM 89 CB PHE A 7 -6.133 -1.200 -3.318 1.00 1.00 C ATOM 90 CG PHE A 7 -5.654 -1.959 -4.523 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.599 -1.482 -5.284 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.259 -3.149 -4.894 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.156 -2.178 -6.393 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.821 -3.849 -6.002 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.768 -3.363 -6.752 1.00 1.00 C ATOM 0 H PHE A 7 -3.026 -1.486 -2.349 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.497 0.125 -2.836 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.817 -1.831 -2.750 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.701 -0.330 -3.649 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.117 -0.556 -5.008 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -7.082 -3.534 -4.311 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.333 -1.796 -6.978 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.302 -4.775 -6.281 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.424 -3.909 -7.618 1.00 1.00 H new ATOM 105 N SER A 8 -5.228 -1.016 0.013 1.00 1.00 N ATOM 106 CA SER A 8 -5.722 -0.701 1.347 1.00 1.00 C ATOM 107 C SER A 8 -5.114 0.586 1.881 1.00 1.00 C ATOM 108 O SER A 8 -4.348 0.568 2.845 1.00 1.00 O ATOM 109 CB SER A 8 -5.427 -1.856 2.298 1.00 1.00 C ATOM 110 OG SER A 8 -6.406 -2.874 2.184 1.00 1.00 O ATOM 0 H SER A 8 -4.597 -1.817 -0.024 1.00 1.00 H new ATOM 0 HA SER A 8 -6.800 -0.554 1.278 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.442 -2.268 2.079 1.00 1.00 H new ATOM 0 HB3 SER A 8 -5.398 -1.488 3.324 1.00 1.00 H new ATOM 0 HG SER A 8 -6.529 -3.106 1.240 1.00 1.00 H new ATOM 116 N GLY A 9 -5.482 1.697 1.254 1.00 1.00 N ATOM 117 CA GLY A 9 -4.993 3.011 1.664 1.00 1.00 C ATOM 118 C GLY A 9 -3.631 2.976 2.335 1.00 1.00 C ATOM 119 O GLY A 9 -2.765 2.181 1.972 1.00 1.00 O ATOM 0 H GLY A 9 -6.119 1.716 0.458 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -4.940 3.658 0.788 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -5.713 3.459 2.348 1.00 1.00 H new ATOM 123 N CYS A 10 -3.453 3.843 3.320 1.00 1.00 N ATOM 124 CA CYS A 10 -2.204 3.920 4.062 1.00 1.00 C ATOM 125 C CYS A 10 -2.468 4.078 5.559 1.00 1.00 C ATOM 126 O CYS A 10 -2.720 5.182 6.043 1.00 1.00 O ATOM 127 CB CYS A 10 -1.347 5.079 3.549 1.00 1.00 C ATOM 128 SG CYS A 10 -0.017 4.567 2.414 1.00 1.00 S ATOM 0 H CYS A 10 -4.164 4.508 3.626 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.661 2.988 3.907 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -1.990 5.796 3.039 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -0.905 5.596 4.401 1.00 1.00 H new ATOM 133 N ASP A 11 -2.413 2.963 6.285 1.00 1.00 N ATOM 134 CA ASP A 11 -2.652 2.967 7.727 1.00 1.00 C ATOM 135 C ASP A 11 -1.512 3.648 8.482 1.00 1.00 C ATOM 136 O ASP A 11 -0.527 4.081 7.885 1.00 1.00 O ATOM 137 CB ASP A 11 -2.829 1.535 8.236 1.00 1.00 C ATOM 138 CG ASP A 11 -4.272 1.075 8.176 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.171 1.902 8.435 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.503 -0.114 7.869 1.00 1.00 O ATOM 0 H ASP A 11 -2.204 2.043 5.897 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.565 3.534 7.910 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.211 0.862 7.642 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -2.472 1.471 9.264 1.00 1.00 H new ATOM 145 N THR A 12 -1.661 3.739 9.802 1.00 1.00 N ATOM 146 CA THR A 12 -0.655 4.366 10.653 1.00 1.00 C ATOM 147 C THR A 12 0.608 3.515 10.742 1.00 1.00 C ATOM 148 O THR A 12 1.589 3.763 10.044 1.00 1.00 O ATOM 149 CB THR A 12 -1.226 4.613 12.052 1.00 1.00 C ATOM 150 OG1 THR A 12 -2.294 3.723 12.323 1.00 1.00 O ATOM 151 CG2 THR A 12 -1.742 6.023 12.247 1.00 1.00 C ATOM 0 H THR A 12 -2.473 3.384 10.306 1.00 1.00 H new ATOM 0 HA THR A 12 -0.384 5.321 10.203 1.00 1.00 H new ATOM 0 HB THR A 12 -0.394 4.450 12.736 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.644 3.896 13.222 1.00 1.00 H new ATOM 0 HG21 THR A 12 -2.133 6.131 13.259 1.00 1.00 H new ATOM 0 HG22 THR A 12 -0.929 6.732 12.094 1.00 1.00 H new ATOM 0 HG23 THR A 12 -2.537 6.222 11.528 1.00 1.00 H new ATOM 159 N ASN A 13 0.574 2.515 11.610 1.00 1.00 N ATOM 160 CA ASN A 13 1.712 1.622 11.800 1.00 1.00 C ATOM 161 C ASN A 13 1.909 0.733 10.577 1.00 1.00 C ATOM 162 O ASN A 13 2.960 0.761 9.937 1.00 1.00 O ATOM 163 CB ASN A 13 1.509 0.758 13.046 1.00 1.00 C ATOM 164 CG ASN A 13 2.820 0.291 13.647 1.00 1.00 C ATOM 165 OD1 ASN A 13 3.862 0.323 12.992 1.00 1.00 O ATOM 166 ND2 ASN A 13 2.774 -0.148 14.899 1.00 1.00 N ATOM 0 H ASN A 13 -0.232 2.299 12.197 1.00 1.00 H new ATOM 0 HA ASN A 13 2.605 2.233 11.934 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.953 1.326 13.792 1.00 1.00 H new ATOM 0 HB3 ASN A 13 0.902 -0.110 12.788 1.00 1.00 H new ATOM 0 HD21 ASN A 13 3.625 -0.477 15.356 1.00 1.00 H new ATOM 0 HD22 ASN A 13 1.888 -0.157 15.404 1.00 1.00 H new ATOM 173 N ALA A 14 0.882 -0.045 10.253 1.00 1.00 N ATOM 174 CA ALA A 14 0.912 -0.939 9.100 1.00 1.00 C ATOM 175 C ALA A 14 0.852 -0.159 7.787 1.00 1.00 C ATOM 176 O ALA A 14 0.327 -0.660 6.790 1.00 1.00 O ATOM 177 CB ALA A 14 -0.243 -1.925 9.180 1.00 1.00 C ATOM 0 H ALA A 14 0.009 -0.074 10.779 1.00 1.00 H new ATOM 0 HA ALA A 14 1.855 -1.485 9.119 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.215 -2.589 8.316 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.156 -2.513 10.093 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.187 -1.380 9.188 1.00 1.00 H new ATOM 183 N ASP A 15 1.376 1.071 7.813 1.00 1.00 N ATOM 184 CA ASP A 15 1.390 1.978 6.663 1.00 1.00 C ATOM 185 C ASP A 15 2.037 1.356 5.433 1.00 1.00 C ATOM 186 O ASP A 15 2.941 1.933 4.827 1.00 1.00 O ATOM 187 CB ASP A 15 2.117 3.275 7.025 1.00 1.00 C ATOM 188 CG ASP A 15 2.071 4.297 5.906 1.00 1.00 C ATOM 189 OD1 ASP A 15 1.020 4.951 5.742 1.00 1.00 O ATOM 190 OD2 ASP A 15 3.087 4.444 5.194 1.00 1.00 O ATOM 0 H ASP A 15 1.808 1.469 8.647 1.00 1.00 H new ATOM 0 HA ASP A 15 0.350 2.188 6.413 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.667 3.702 7.922 1.00 1.00 H new ATOM 0 HB3 ASP A 15 3.156 3.051 7.265 1.00 1.00 H new ATOM 195 N CYS A 16 1.542 0.199 5.056 1.00 1.00 N ATOM 196 CA CYS A 16 2.024 -0.503 3.880 1.00 1.00 C ATOM 197 C CYS A 16 3.516 -0.798 3.947 1.00 1.00 C ATOM 198 O CYS A 16 4.347 0.110 3.929 1.00 1.00 O ATOM 199 CB CYS A 16 1.730 0.329 2.641 1.00 1.00 C ATOM 200 SG CYS A 16 -0.041 0.498 2.261 1.00 1.00 S ATOM 0 H CYS A 16 0.794 -0.285 5.553 1.00 1.00 H new ATOM 0 HA CYS A 16 1.504 -1.460 3.835 1.00 1.00 H new ATOM 0 HB2 CYS A 16 2.158 1.322 2.774 1.00 1.00 H new ATOM 0 HB3 CYS A 16 2.232 -0.123 1.786 1.00 1.00 H new ATOM 205 N CYS A 17 3.842 -2.082 3.994 1.00 1.00 N ATOM 206 CA CYS A 17 5.236 -2.523 4.028 1.00 1.00 C ATOM 207 C CYS A 17 6.051 -1.827 2.938 1.00 1.00 C ATOM 208 O CYS A 17 5.493 -1.196 2.040 1.00 1.00 O ATOM 209 CB CYS A 17 5.323 -4.038 3.832 1.00 1.00 C ATOM 210 SG CYS A 17 5.212 -4.999 5.373 1.00 1.00 S ATOM 0 H CYS A 17 3.161 -2.841 4.010 1.00 1.00 H new ATOM 0 HA CYS A 17 5.646 -2.260 5.003 1.00 1.00 H new ATOM 0 HB2 CYS A 17 4.522 -4.353 3.163 1.00 1.00 H new ATOM 0 HB3 CYS A 17 6.264 -4.275 3.336 1.00 1.00 H new ATOM 215 N GLU A 18 7.371 -1.942 3.027 1.00 1.00 N ATOM 216 CA GLU A 18 8.265 -1.323 2.057 1.00 1.00 C ATOM 217 C GLU A 18 8.197 -2.014 0.691 1.00 1.00 C ATOM 218 O GLU A 18 9.193 -2.560 0.215 1.00 1.00 O ATOM 219 CB GLU A 18 9.701 -1.346 2.585 1.00 1.00 C ATOM 220 CG GLU A 18 10.285 -2.745 2.704 1.00 1.00 C ATOM 221 CD GLU A 18 10.493 -3.170 4.145 1.00 1.00 C ATOM 222 OE1 GLU A 18 9.630 -2.850 4.989 1.00 1.00 O ATOM 223 OE2 GLU A 18 11.519 -3.823 4.429 1.00 1.00 O ATOM 0 H GLU A 18 7.847 -2.461 3.765 1.00 1.00 H new ATOM 0 HA GLU A 18 7.940 -0.292 1.919 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.332 -0.753 1.923 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.727 -0.866 3.563 1.00 1.00 H new ATOM 0 HG2 GLU A 18 9.620 -3.455 2.212 1.00 1.00 H new ATOM 0 HG3 GLU A 18 11.238 -2.783 2.177 1.00 1.00 H new ATOM 230 N GLY A 19 7.027 -1.980 0.056 1.00 1.00 N ATOM 231 CA GLY A 19 6.877 -2.597 -1.249 1.00 1.00 C ATOM 232 C GLY A 19 6.034 -1.749 -2.178 1.00 1.00 C ATOM 233 O GLY A 19 6.537 -1.181 -3.148 1.00 1.00 O ATOM 0 H GLY A 19 6.184 -1.537 0.422 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.860 -2.754 -1.692 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.418 -3.579 -1.136 1.00 1.00 H new ATOM 237 N TYR A 20 4.749 -1.657 -1.868 1.00 1.00 N ATOM 238 CA TYR A 20 3.817 -0.866 -2.660 1.00 1.00 C ATOM 239 C TYR A 20 3.961 0.617 -2.326 1.00 1.00 C ATOM 240 O TYR A 20 4.709 0.985 -1.420 1.00 1.00 O ATOM 241 CB TYR A 20 2.369 -1.330 -2.437 1.00 1.00 C ATOM 242 CG TYR A 20 2.153 -2.196 -1.214 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.524 -1.762 0.048 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.575 -3.455 -1.332 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.327 -2.556 1.161 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.374 -4.255 -0.225 1.00 1.00 C ATOM 247 CZ TYR A 20 1.751 -3.800 1.020 1.00 1.00 C ATOM 248 OH TYR A 20 1.556 -4.594 2.126 1.00 1.00 O ATOM 0 H TYR A 20 4.325 -2.124 -1.067 1.00 1.00 H new ATOM 0 HA TYR A 20 4.058 -1.012 -3.713 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.730 -0.450 -2.358 1.00 1.00 H new ATOM 0 HB3 TYR A 20 2.042 -1.883 -3.317 1.00 1.00 H new ATOM 0 HD1 TYR A 20 2.974 -0.787 0.164 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.278 -3.813 -2.307 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.623 -2.203 2.138 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.924 -5.231 -0.334 1.00 1.00 H new ATOM 0 HH TYR A 20 0.595 -4.708 2.282 1.00 1.00 H new ATOM 258 N VAL A 21 3.254 1.468 -3.064 1.00 1.00 N ATOM 259 CA VAL A 21 3.326 2.909 -2.837 1.00 1.00 C ATOM 260 C VAL A 21 2.257 3.376 -1.857 1.00 1.00 C ATOM 261 O VAL A 21 1.360 2.616 -1.491 1.00 1.00 O ATOM 262 CB VAL A 21 3.183 3.699 -4.153 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.315 3.356 -5.108 1.00 1.00 C ATOM 264 CG2 VAL A 21 1.831 3.433 -4.800 1.00 1.00 C ATOM 0 H VAL A 21 2.629 1.188 -3.820 1.00 1.00 H new ATOM 0 HA VAL A 21 4.310 3.104 -2.410 1.00 1.00 H new ATOM 0 HB VAL A 21 3.242 4.762 -3.921 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.197 3.923 -6.031 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.270 3.609 -4.646 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.291 2.290 -5.332 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.753 4.001 -5.727 1.00 1.00 H new ATOM 0 HG22 VAL A 21 1.735 2.369 -5.017 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.036 3.738 -4.120 1.00 1.00 H new ATOM 274 N CYS A 22 2.358 4.634 -1.435 1.00 1.00 N ATOM 275 CA CYS A 22 1.398 5.203 -0.496 1.00 1.00 C ATOM 276 C CYS A 22 0.501 6.224 -1.183 1.00 1.00 C ATOM 277 O CYS A 22 0.035 7.180 -0.563 1.00 1.00 O ATOM 278 CB CYS A 22 2.121 5.850 0.687 1.00 1.00 C ATOM 279 SG CYS A 22 1.029 6.275 2.083 1.00 1.00 S ATOM 0 H CYS A 22 3.094 5.277 -1.728 1.00 1.00 H new ATOM 0 HA CYS A 22 0.773 4.391 -0.125 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.897 5.171 1.040 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.622 6.755 0.342 1.00 1.00 H new ATOM 284 N ARG A 23 0.256 6.001 -2.464 1.00 1.00 N ATOM 285 CA ARG A 23 -0.598 6.883 -3.249 1.00 1.00 C ATOM 286 C ARG A 23 -2.052 6.731 -2.804 1.00 1.00 C ATOM 287 O ARG A 23 -2.314 6.275 -1.691 1.00 1.00 O ATOM 288 CB ARG A 23 -0.447 6.565 -4.737 1.00 1.00 C ATOM 289 CG ARG A 23 0.883 7.017 -5.312 1.00 1.00 C ATOM 290 CD ARG A 23 0.925 6.842 -6.819 1.00 1.00 C ATOM 291 NE ARG A 23 2.109 7.459 -7.411 1.00 1.00 N ATOM 292 CZ ARG A 23 2.221 7.762 -8.702 1.00 1.00 C ATOM 293 NH1 ARG A 23 1.224 7.506 -9.540 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.333 8.322 -9.157 1.00 1.00 N ATOM 0 H ARG A 23 0.638 5.213 -2.986 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.296 7.918 -3.087 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.553 5.490 -4.885 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.256 7.044 -5.288 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.052 8.064 -5.061 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.691 6.446 -4.856 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.911 5.779 -7.061 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.030 7.280 -7.260 1.00 1.00 H new ATOM 0 HE ARG A 23 2.897 7.670 -6.799 1.00 1.00 H new ATOM 0 HH11 ARG A 23 0.366 7.075 -9.196 1.00 1.00 H new ATOM 0 HH12 ARG A 23 1.316 7.741 -10.528 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.103 8.521 -8.518 1.00 1.00 H new ATOM 0 HH22 ARG A 23 3.419 8.554 -10.146 1.00 1.00 H new ATOM 308 N LEU A 24 -2.999 7.099 -3.669 1.00 1.00 N ATOM 309 CA LEU A 24 -4.418 6.978 -3.341 1.00 1.00 C ATOM 310 C LEU A 24 -4.712 5.605 -2.738 1.00 1.00 C ATOM 311 O LEU A 24 -5.620 5.452 -1.921 1.00 1.00 O ATOM 312 CB LEU A 24 -5.275 7.196 -4.589 1.00 1.00 C ATOM 313 CG LEU A 24 -5.063 8.538 -5.294 1.00 1.00 C ATOM 314 CD1 LEU A 24 -4.119 8.379 -6.477 1.00 1.00 C ATOM 315 CD2 LEU A 24 -6.394 9.119 -5.748 1.00 1.00 C ATOM 0 H LEU A 24 -2.810 7.481 -4.596 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.666 7.744 -2.606 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.068 6.394 -5.298 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.325 7.112 -4.309 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.610 9.230 -4.584 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -3.981 9.344 -6.965 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.156 8.009 -6.127 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -4.543 7.670 -7.188 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -6.223 10.073 -6.247 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.875 8.428 -6.440 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -7.038 9.273 -4.882 1.00 1.00 H new ATOM 327 N TRP A 25 -3.920 4.615 -3.142 1.00 1.00 N ATOM 328 CA TRP A 25 -4.068 3.254 -2.643 1.00 1.00 C ATOM 329 C TRP A 25 -2.716 2.643 -2.338 1.00 1.00 C ATOM 330 O TRP A 25 -1.671 3.183 -2.702 1.00 1.00 O ATOM 331 CB TRP A 25 -4.762 2.343 -3.667 1.00 1.00 C ATOM 332 CG TRP A 25 -4.818 2.902 -5.056 1.00 1.00 C ATOM 333 CD1 TRP A 25 -3.998 2.558 -6.088 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.721 3.887 -5.571 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.326 3.263 -7.215 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.384 4.089 -6.926 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.779 4.617 -5.024 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.069 4.990 -7.737 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.458 5.511 -5.830 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.101 5.691 -7.173 1.00 1.00 C ATOM 0 H TRP A 25 -3.165 4.733 -3.818 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.674 3.324 -1.740 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.242 1.386 -3.695 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.778 2.144 -3.328 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.201 1.831 -6.026 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.861 3.187 -8.120 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -7.061 4.485 -3.990 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.796 5.131 -8.773 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.278 6.081 -5.418 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.652 6.398 -7.776 1.00 1.00 H new ATOM 351 N CYS A 26 -2.758 1.483 -1.710 1.00 1.00 N ATOM 352 CA CYS A 26 -1.566 0.738 -1.391 1.00 1.00 C ATOM 353 C CYS A 26 -1.234 -0.173 -2.565 1.00 1.00 C ATOM 354 O CYS A 26 -1.145 -1.394 -2.429 1.00 1.00 O ATOM 355 CB CYS A 26 -1.803 -0.069 -0.132 1.00 1.00 C ATOM 356 SG CYS A 26 -0.294 -0.708 0.652 1.00 1.00 S ATOM 0 H CYS A 26 -3.623 1.035 -1.409 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.727 1.411 -1.215 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.335 0.553 0.588 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -2.456 -0.908 -0.372 1.00 1.00 H new ATOM 361 N LYS A 27 -1.113 0.455 -3.726 1.00 1.00 N ATOM 362 CA LYS A 27 -0.824 -0.227 -4.985 1.00 1.00 C ATOM 363 C LYS A 27 0.629 -0.693 -5.061 1.00 1.00 C ATOM 364 O LYS A 27 1.530 -0.035 -4.544 1.00 1.00 O ATOM 365 CB LYS A 27 -1.184 0.695 -6.163 1.00 1.00 C ATOM 366 CG LYS A 27 -0.226 0.656 -7.346 1.00 1.00 C ATOM 367 CD LYS A 27 0.722 1.844 -7.333 1.00 1.00 C ATOM 368 CE LYS A 27 1.351 2.073 -8.699 1.00 1.00 C ATOM 369 NZ LYS A 27 0.349 1.983 -9.797 1.00 1.00 N ATOM 0 H LYS A 27 -1.214 1.465 -3.824 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.437 -1.126 -5.040 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.181 0.430 -6.517 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -1.238 1.720 -5.796 1.00 1.00 H new ATOM 0 HG2 LYS A 27 0.349 -0.270 -7.320 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -0.794 0.653 -8.276 1.00 1.00 H new ATOM 0 HD2 LYS A 27 0.181 2.739 -7.026 1.00 1.00 H new ATOM 0 HD3 LYS A 27 1.506 1.677 -6.594 1.00 1.00 H new ATOM 0 HE2 LYS A 27 1.825 3.055 -8.720 1.00 1.00 H new ATOM 0 HE3 LYS A 27 2.137 1.336 -8.864 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 0.703 2.492 -10.632 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 0.190 0.985 -10.041 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -0.547 2.410 -9.485 1.00 1.00 H new ATOM 383 N LEU A 28 0.846 -1.812 -5.745 1.00 1.00 N ATOM 384 CA LEU A 28 2.185 -2.356 -5.929 1.00 1.00 C ATOM 385 C LEU A 28 3.004 -1.478 -6.864 1.00 1.00 C ATOM 386 O LEU A 28 2.472 -0.647 -7.597 1.00 1.00 O ATOM 387 CB LEU A 28 2.106 -3.782 -6.480 1.00 1.00 C ATOM 388 CG LEU A 28 2.688 -4.860 -5.564 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.584 -5.545 -4.775 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.480 -5.878 -6.372 1.00 1.00 C ATOM 0 H LEU A 28 0.107 -2.362 -6.183 1.00 1.00 H new ATOM 0 HA LEU A 28 2.680 -2.378 -4.958 1.00 1.00 H new ATOM 0 HB2 LEU A 28 1.062 -4.021 -6.680 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.630 -3.816 -7.435 1.00 1.00 H new ATOM 0 HG LEU A 28 3.366 -4.380 -4.858 1.00 1.00 H new ATOM 0 HD11 LEU A 28 2.018 -6.308 -4.129 1.00 1.00 H new ATOM 0 HD12 LEU A 28 1.062 -4.808 -4.165 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.879 -6.010 -5.464 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.886 -6.637 -5.703 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.825 -6.352 -7.103 1.00 1.00 H new ATOM 0 HD23 LEU A 28 4.297 -5.375 -6.889 1.00 1.00 H new ATOM 402 N ASP A 29 4.305 -1.676 -6.817 1.00 1.00 N ATOM 403 CA ASP A 29 5.234 -0.917 -7.645 1.00 1.00 C ATOM 404 C ASP A 29 5.029 -1.237 -9.124 1.00 1.00 C ATOM 405 O ASP A 29 5.841 -1.926 -9.741 1.00 1.00 O ATOM 406 CB ASP A 29 6.677 -1.218 -7.231 1.00 1.00 C ATOM 407 CG ASP A 29 7.373 -0.007 -6.639 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.101 1.120 -7.104 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.189 -0.186 -5.711 1.00 1.00 O ATOM 0 H ASP A 29 4.752 -2.362 -6.209 1.00 1.00 H new ATOM 0 HA ASP A 29 5.038 0.145 -7.496 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.682 -2.029 -6.502 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.236 -1.567 -8.099 1.00 1.00 H new ATOM 414 N TRP A 30 3.935 -0.731 -9.685 1.00 1.00 N ATOM 415 CA TRP A 30 3.615 -0.959 -11.092 1.00 1.00 C ATOM 416 C TRP A 30 4.813 -0.648 -11.986 1.00 1.00 C ATOM 417 O TRP A 30 5.160 -1.503 -12.828 1.00 1.00 O ATOM 418 CB TRP A 30 2.417 -0.100 -11.506 1.00 1.00 C ATOM 419 CG TRP A 30 1.196 -0.901 -11.839 1.00 1.00 C ATOM 420 CD1 TRP A 30 0.771 -1.269 -13.083 1.00 1.00 C ATOM 421 CD2 TRP A 30 0.240 -1.433 -10.914 1.00 1.00 C ATOM 422 NE1 TRP A 30 -0.391 -1.997 -12.988 1.00 1.00 N ATOM 423 CE2 TRP A 30 -0.736 -2.111 -11.667 1.00 1.00 C ATOM 424 CE3 TRP A 30 0.115 -1.401 -9.522 1.00 1.00 C ATOM 425 CZ2 TRP A 30 -1.822 -2.752 -11.075 1.00 1.00 C ATOM 426 CZ3 TRP A 30 -0.962 -2.038 -8.935 1.00 1.00 C ATOM 427 CH2 TRP A 30 -1.918 -2.706 -9.711 1.00 1.00 C ATOM 428 OXT TRP A 30 5.393 0.448 -11.837 1.00 1.00 O ATOM 0 H TRP A 30 3.253 -0.159 -9.186 1.00 1.00 H new ATOM 0 HA TRP A 30 3.362 -2.012 -11.215 1.00 1.00 H new ATOM 0 HB2 TRP A 30 2.179 0.592 -10.698 1.00 1.00 H new ATOM 0 HB3 TRP A 30 2.694 0.503 -12.371 1.00 1.00 H new ATOM 0 HD1 TRP A 30 1.274 -1.024 -14.007 1.00 1.00 H new ATOM 0 HE1 TRP A 30 -0.912 -2.389 -13.773 1.00 1.00 H new ATOM 0 HE3 TRP A 30 0.847 -0.888 -8.916 1.00 1.00 H new ATOM 0 HZ2 TRP A 30 -2.561 -3.266 -11.671 1.00 1.00 H new ATOM 0 HZ3 TRP A 30 -1.068 -2.020 -7.860 1.00 1.00 H new ATOM 0 HH2 TRP A 30 -2.748 -3.195 -9.222 1.00 1.00 H new TER 439 TRP A 30