USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 240 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 20 THR OG1 : rot -7:sc= -0.221! USER MOD Set 1.2: A 27 LYS NZ :NH3+ 141:sc= -3.91! (180deg=-8.33!) USER MOD Set 1.3: A 29 ASN : amide:sc= -2.25! C(o=-11!,f=-37!) USER MOD Set 1.4: A 32 LYS NZ :NH3+ 172:sc= -4.38! (180deg=-4.96!) USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.328! (180deg=-3.2!) USER MOD Single : A 2 SER OG : rot 47:sc= 0.831 USER MOD Single : A 10 MET CE :methyl -179:sc= 0 (180deg=-0.000395) USER MOD Single : A 11 HIS : no HD1:sc= -2.96! C(o=-3!,f=-11!) USER MOD Single : A 13 LYS NZ :NH3+ 153:sc= 0.251! (180deg=-0.893!) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= 0.514! (180deg=-1.1!) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.0214! (180deg=-1.47!) USER MOD Single : A 23 ASN : amide:sc= -4.1! C(o=-4.1!,f=-3.2!) USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= -2.91! (180deg=-4.18!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.576 13.222 -5.399 1.00 0.67 N ATOM 2 CA GLY A 1 1.109 11.838 -5.581 1.00 0.59 C ATOM 3 C GLY A 1 2.333 11.637 -4.693 1.00 0.47 C ATOM 4 O GLY A 1 3.447 11.479 -5.187 1.00 0.59 O ATOM 0 H1 GLY A 1 -0.281 13.189 -4.810 1.00 0.67 H new ATOM 0 H2 GLY A 1 1.294 13.812 -4.933 1.00 0.67 H new ATOM 0 H3 GLY A 1 0.343 13.629 -6.327 1.00 0.67 H new ATOM 0 HA2 GLY A 1 0.341 11.106 -5.329 1.00 0.59 H new ATOM 0 HA3 GLY A 1 1.375 11.675 -6.625 1.00 0.59 H new ATOM 10 N SER A 2 2.118 11.658 -3.381 1.00 0.39 N ATOM 11 CA SER A 2 3.211 11.486 -2.425 1.00 0.36 C ATOM 12 C SER A 2 3.944 10.161 -2.651 1.00 0.33 C ATOM 13 O SER A 2 3.324 9.131 -2.925 1.00 0.39 O ATOM 14 CB SER A 2 2.664 11.531 -0.998 1.00 0.43 C ATOM 15 OG SER A 2 2.182 12.843 -0.724 1.00 0.51 O ATOM 0 H SER A 2 1.201 11.792 -2.955 1.00 0.39 H new ATOM 0 HA SER A 2 3.921 12.300 -2.574 1.00 0.36 H new ATOM 0 HB2 SER A 2 1.861 10.803 -0.880 1.00 0.43 H new ATOM 0 HB3 SER A 2 3.445 11.262 -0.287 1.00 0.43 H new ATOM 0 HG SER A 2 1.623 13.148 -1.469 1.00 0.51 H new ATOM 21 N VAL A 3 5.273 10.204 -2.533 1.00 0.36 N ATOM 22 CA VAL A 3 6.104 9.014 -2.726 1.00 0.38 C ATOM 23 C VAL A 3 5.555 7.819 -1.950 1.00 0.32 C ATOM 24 O VAL A 3 5.698 6.672 -2.381 1.00 0.35 O ATOM 25 CB VAL A 3 7.547 9.294 -2.275 1.00 0.51 C ATOM 26 CG1 VAL A 3 8.371 9.803 -3.460 1.00 0.87 C ATOM 27 CG2 VAL A 3 7.558 10.352 -1.165 1.00 0.94 C ATOM 0 H VAL A 3 5.796 11.049 -2.305 1.00 0.36 H new ATOM 0 HA VAL A 3 6.091 8.772 -3.789 1.00 0.38 H new ATOM 0 HB VAL A 3 7.980 8.368 -1.896 1.00 0.51 H new ATOM 0 HG11 VAL A 3 9.393 10.000 -3.135 1.00 0.87 H new ATOM 0 HG12 VAL A 3 8.380 9.050 -4.248 1.00 0.87 H new ATOM 0 HG13 VAL A 3 7.928 10.723 -3.843 1.00 0.87 H new ATOM 0 HG21 VAL A 3 8.585 10.542 -0.854 1.00 0.94 H new ATOM 0 HG22 VAL A 3 7.115 11.275 -1.538 1.00 0.94 H new ATOM 0 HG23 VAL A 3 6.981 9.992 -0.313 1.00 0.94 H new ATOM 37 N GLY A 4 4.925 8.096 -0.810 1.00 0.32 N ATOM 38 CA GLY A 4 4.348 7.043 0.028 1.00 0.36 C ATOM 39 C GLY A 4 3.813 5.890 -0.808 1.00 0.28 C ATOM 40 O GLY A 4 4.008 4.730 -0.466 1.00 0.29 O ATOM 0 H GLY A 4 4.800 9.040 -0.444 1.00 0.32 H new ATOM 0 HA2 GLY A 4 5.105 6.671 0.719 1.00 0.36 H new ATOM 0 HA3 GLY A 4 3.542 7.459 0.632 1.00 0.36 H new ATOM 44 N CYS A 5 3.135 6.211 -1.905 1.00 0.28 N ATOM 45 CA CYS A 5 2.574 5.181 -2.773 1.00 0.28 C ATOM 46 C CYS A 5 3.642 4.180 -3.215 1.00 0.23 C ATOM 47 O CYS A 5 3.330 3.023 -3.495 1.00 0.28 O ATOM 48 CB CYS A 5 1.925 5.827 -3.999 1.00 0.32 C ATOM 49 SG CYS A 5 0.795 7.144 -3.471 1.00 0.31 S ATOM 0 H CYS A 5 2.961 7.168 -2.213 1.00 0.28 H new ATOM 0 HA CYS A 5 1.819 4.638 -2.205 1.00 0.28 H new ATOM 0 HB2 CYS A 5 2.693 6.235 -4.656 1.00 0.32 H new ATOM 0 HB3 CYS A 5 1.381 5.076 -4.572 1.00 0.32 H new ATOM 54 N ALA A 6 4.895 4.619 -3.253 1.00 0.22 N ATOM 55 CA ALA A 6 5.998 3.735 -3.630 1.00 0.22 C ATOM 56 C ALA A 6 6.508 3.018 -2.383 1.00 0.21 C ATOM 57 O ALA A 6 6.728 1.800 -2.374 1.00 0.24 O ATOM 58 CB ALA A 6 7.127 4.550 -4.271 1.00 0.28 C ATOM 0 H ALA A 6 5.174 5.574 -3.030 1.00 0.22 H new ATOM 0 HA ALA A 6 5.648 3.000 -4.355 1.00 0.22 H new ATOM 0 HB1 ALA A 6 7.944 3.884 -4.549 1.00 0.28 H new ATOM 0 HB2 ALA A 6 6.751 5.054 -5.161 1.00 0.28 H new ATOM 0 HB3 ALA A 6 7.489 5.292 -3.559 1.00 0.28 H new ATOM 64 N GLU A 7 6.655 3.785 -1.314 1.00 0.21 N ATOM 65 CA GLU A 7 7.094 3.224 -0.049 1.00 0.22 C ATOM 66 C GLU A 7 6.032 2.255 0.455 1.00 0.20 C ATOM 67 O GLU A 7 6.343 1.205 1.001 1.00 0.24 O ATOM 68 CB GLU A 7 7.314 4.342 0.977 1.00 0.29 C ATOM 69 CG GLU A 7 8.783 4.784 0.951 1.00 0.36 C ATOM 70 CD GLU A 7 9.633 3.827 1.780 1.00 0.41 C ATOM 71 OE1 GLU A 7 9.928 2.752 1.290 1.00 0.53 O ATOM 72 OE2 GLU A 7 9.961 4.178 2.904 1.00 0.49 O ATOM 0 H GLU A 7 6.478 4.789 -1.298 1.00 0.21 H new ATOM 0 HA GLU A 7 8.037 2.696 -0.191 1.00 0.22 H new ATOM 0 HB2 GLU A 7 6.665 5.188 0.752 1.00 0.29 H new ATOM 0 HB3 GLU A 7 7.047 3.992 1.974 1.00 0.29 H new ATOM 0 HG2 GLU A 7 9.146 4.808 -0.077 1.00 0.36 H new ATOM 0 HG3 GLU A 7 8.873 5.797 1.344 1.00 0.36 H new ATOM 79 N CYS A 8 4.771 2.622 0.251 1.00 0.23 N ATOM 80 CA CYS A 8 3.650 1.788 0.676 1.00 0.27 C ATOM 81 C CYS A 8 3.909 0.317 0.355 1.00 0.28 C ATOM 82 O CYS A 8 4.026 -0.503 1.267 1.00 0.32 O ATOM 83 CB CYS A 8 2.353 2.271 0.025 1.00 0.32 C ATOM 84 SG CYS A 8 1.161 2.626 1.328 1.00 0.42 S ATOM 0 H CYS A 8 4.499 3.492 -0.206 1.00 0.23 H new ATOM 0 HA CYS A 8 3.546 1.877 1.757 1.00 0.27 H new ATOM 0 HB2 CYS A 8 2.538 3.163 -0.573 1.00 0.32 H new ATOM 0 HB3 CYS A 8 1.961 1.510 -0.650 1.00 0.32 H new ATOM 89 N PRO A 9 4.037 -0.039 -0.906 1.00 0.30 N ATOM 90 CA PRO A 9 4.328 -1.444 -1.290 1.00 0.35 C ATOM 91 C PRO A 9 5.591 -1.927 -0.587 1.00 0.31 C ATOM 92 O PRO A 9 5.621 -3.022 -0.021 1.00 0.37 O ATOM 93 CB PRO A 9 4.511 -1.414 -2.815 1.00 0.41 C ATOM 94 CG PRO A 9 4.531 0.025 -3.219 1.00 0.39 C ATOM 95 CD PRO A 9 3.920 0.838 -2.076 1.00 0.31 C ATOM 0 HA PRO A 9 3.532 -2.130 -1.001 1.00 0.35 H new ATOM 0 HB2 PRO A 9 5.438 -1.909 -3.103 1.00 0.41 H new ATOM 0 HB3 PRO A 9 3.699 -1.944 -3.312 1.00 0.41 H new ATOM 0 HG2 PRO A 9 5.552 0.352 -3.418 1.00 0.39 H new ATOM 0 HG3 PRO A 9 3.964 0.172 -4.138 1.00 0.39 H new ATOM 0 HD2 PRO A 9 4.454 1.776 -1.925 1.00 0.31 H new ATOM 0 HD3 PRO A 9 2.880 1.092 -2.280 1.00 0.31 H new ATOM 103 N MET A 10 6.621 -1.076 -0.592 1.00 0.28 N ATOM 104 CA MET A 10 7.872 -1.405 0.081 1.00 0.29 C ATOM 105 C MET A 10 7.618 -1.625 1.573 1.00 0.28 C ATOM 106 O MET A 10 8.213 -2.502 2.197 1.00 0.37 O ATOM 107 CB MET A 10 8.874 -0.264 -0.109 1.00 0.32 C ATOM 108 CG MET A 10 9.253 -0.150 -1.588 1.00 0.52 C ATOM 109 SD MET A 10 10.817 -1.017 -1.879 1.00 1.41 S ATOM 110 CE MET A 10 11.923 0.309 -1.339 1.00 1.96 C ATOM 0 H MET A 10 6.611 -0.165 -1.050 1.00 0.28 H new ATOM 0 HA MET A 10 8.280 -2.319 -0.350 1.00 0.29 H new ATOM 0 HB2 MET A 10 8.442 0.674 0.239 1.00 0.32 H new ATOM 0 HB3 MET A 10 9.765 -0.446 0.492 1.00 0.32 H new ATOM 0 HG2 MET A 10 8.467 -0.578 -2.210 1.00 0.52 H new ATOM 0 HG3 MET A 10 9.348 0.898 -1.870 1.00 0.52 H new ATOM 0 HE1 MET A 10 12.958 -0.012 -1.454 1.00 1.96 H new ATOM 0 HE2 MET A 10 11.749 1.198 -1.946 1.00 1.96 H new ATOM 0 HE3 MET A 10 11.729 0.541 -0.292 1.00 1.96 H new ATOM 120 N HIS A 11 6.720 -0.817 2.128 1.00 0.24 N ATOM 121 CA HIS A 11 6.364 -0.902 3.538 1.00 0.26 C ATOM 122 C HIS A 11 5.403 -2.065 3.790 1.00 0.26 C ATOM 123 O HIS A 11 4.832 -2.183 4.879 1.00 0.28 O ATOM 124 CB HIS A 11 5.698 0.406 3.965 1.00 0.33 C ATOM 125 CG HIS A 11 6.744 1.451 4.235 1.00 0.36 C ATOM 126 ND1 HIS A 11 6.802 2.150 5.429 1.00 0.67 N ATOM 127 CD2 HIS A 11 7.764 1.943 3.464 1.00 0.35 C ATOM 128 CE1 HIS A 11 7.824 3.020 5.342 1.00 0.67 C ATOM 129 NE2 HIS A 11 8.443 2.936 4.161 1.00 0.42 N ATOM 0 H HIS A 11 6.222 -0.089 1.616 1.00 0.24 H new ATOM 0 HA HIS A 11 7.271 -1.072 4.118 1.00 0.26 H new ATOM 0 HB2 HIS A 11 5.021 0.751 3.184 1.00 0.33 H new ATOM 0 HB3 HIS A 11 5.096 0.242 4.859 1.00 0.33 H new ATOM 0 HD2 HIS A 11 8.004 1.610 2.465 1.00 0.35 H new ATOM 0 HE1 HIS A 11 8.109 3.702 6.129 1.00 0.67 H new ATOM 0 HE2 HIS A 11 9.242 3.483 3.840 1.00 0.42 H new ATOM 137 N CYS A 12 5.243 -2.931 2.794 1.00 0.26 N ATOM 138 CA CYS A 12 4.361 -4.088 2.927 1.00 0.26 C ATOM 139 C CYS A 12 5.189 -5.309 3.311 1.00 0.28 C ATOM 140 O CYS A 12 6.342 -5.439 2.908 1.00 0.32 O ATOM 141 CB CYS A 12 3.596 -4.350 1.629 1.00 0.27 C ATOM 142 SG CYS A 12 1.862 -4.713 2.022 1.00 0.29 S ATOM 0 H CYS A 12 5.709 -2.855 1.890 1.00 0.26 H new ATOM 0 HA CYS A 12 3.628 -3.884 3.707 1.00 0.26 H new ATOM 0 HB2 CYS A 12 3.659 -3.481 0.974 1.00 0.27 H new ATOM 0 HB3 CYS A 12 4.043 -5.187 1.092 1.00 0.27 H new ATOM 147 N LYS A 13 4.617 -6.166 4.142 1.00 0.29 N ATOM 148 CA LYS A 13 5.341 -7.340 4.634 1.00 0.34 C ATOM 149 C LYS A 13 5.032 -8.608 3.830 1.00 0.30 C ATOM 150 O LYS A 13 3.898 -8.848 3.410 1.00 0.26 O ATOM 151 CB LYS A 13 4.994 -7.557 6.112 1.00 0.43 C ATOM 152 CG LYS A 13 5.807 -6.585 6.984 1.00 0.53 C ATOM 153 CD LYS A 13 5.130 -5.204 7.011 1.00 0.47 C ATOM 154 CE LYS A 13 6.186 -4.101 6.874 1.00 0.48 C ATOM 155 NZ LYS A 13 5.524 -2.766 6.978 1.00 0.46 N ATOM 0 H LYS A 13 3.663 -6.077 4.491 1.00 0.29 H new ATOM 0 HA LYS A 13 6.407 -7.147 4.515 1.00 0.34 H new ATOM 0 HB2 LYS A 13 3.927 -7.399 6.272 1.00 0.43 H new ATOM 0 HB3 LYS A 13 5.210 -8.586 6.399 1.00 0.43 H new ATOM 0 HG2 LYS A 13 5.891 -6.977 7.998 1.00 0.53 H new ATOM 0 HG3 LYS A 13 6.820 -6.494 6.593 1.00 0.53 H new ATOM 0 HD2 LYS A 13 4.406 -5.129 6.200 1.00 0.47 H new ATOM 0 HD3 LYS A 13 4.579 -5.078 7.943 1.00 0.47 H new ATOM 0 HE2 LYS A 13 6.941 -4.206 7.653 1.00 0.48 H new ATOM 0 HE3 LYS A 13 6.700 -4.191 5.917 1.00 0.48 H new ATOM 0 HZ1 LYS A 13 6.205 -2.068 7.339 1.00 0.46 H new ATOM 0 HZ2 LYS A 13 5.190 -2.470 6.039 1.00 0.46 H new ATOM 0 HZ3 LYS A 13 4.715 -2.829 7.629 1.00 0.46 H new ATOM 169 N GLY A 14 6.084 -9.405 3.624 1.00 0.36 N ATOM 170 CA GLY A 14 6.000 -10.662 2.871 1.00 0.36 C ATOM 171 C GLY A 14 4.720 -11.445 3.158 1.00 0.29 C ATOM 172 O GLY A 14 4.240 -11.487 4.291 1.00 0.30 O ATOM 0 H GLY A 14 7.019 -9.198 3.974 1.00 0.36 H new ATOM 0 HA2 GLY A 14 6.055 -10.445 1.804 1.00 0.36 H new ATOM 0 HA3 GLY A 14 6.862 -11.283 3.114 1.00 0.36 H new ATOM 176 N LYS A 15 4.185 -12.067 2.103 1.00 0.33 N ATOM 177 CA LYS A 15 2.961 -12.874 2.187 1.00 0.36 C ATOM 178 C LYS A 15 1.711 -12.005 2.048 1.00 0.33 C ATOM 179 O LYS A 15 0.636 -12.504 1.703 1.00 0.41 O ATOM 180 CB LYS A 15 2.912 -13.660 3.510 1.00 0.39 C ATOM 181 CG LYS A 15 2.598 -15.139 3.233 1.00 0.57 C ATOM 182 CD LYS A 15 1.225 -15.282 2.559 1.00 0.69 C ATOM 183 CE LYS A 15 0.112 -14.898 3.543 1.00 0.77 C ATOM 184 NZ LYS A 15 -0.757 -13.857 2.919 1.00 0.80 N ATOM 0 H LYS A 15 4.587 -12.026 1.166 1.00 0.33 H new ATOM 0 HA LYS A 15 2.980 -13.582 1.358 1.00 0.36 H new ATOM 0 HB2 LYS A 15 3.867 -13.574 4.029 1.00 0.39 H new ATOM 0 HB3 LYS A 15 2.153 -13.235 4.167 1.00 0.39 H new ATOM 0 HG2 LYS A 15 3.370 -15.567 2.593 1.00 0.57 H new ATOM 0 HG3 LYS A 15 2.611 -15.701 4.167 1.00 0.57 H new ATOM 0 HD2 LYS A 15 1.176 -14.645 1.676 1.00 0.69 H new ATOM 0 HD3 LYS A 15 1.083 -16.308 2.220 1.00 0.69 H new ATOM 0 HE2 LYS A 15 -0.480 -15.776 3.802 1.00 0.77 H new ATOM 0 HE3 LYS A 15 0.544 -14.521 4.470 1.00 0.77 H new ATOM 0 HZ1 LYS A 15 -1.322 -13.389 3.656 1.00 0.80 H new ATOM 0 HZ2 LYS A 15 -0.163 -13.152 2.438 1.00 0.80 H new ATOM 0 HZ3 LYS A 15 -1.393 -14.304 2.228 1.00 0.80 H new ATOM 198 N MET A 16 1.846 -10.707 2.306 1.00 0.26 N ATOM 199 CA MET A 16 0.713 -9.791 2.187 1.00 0.26 C ATOM 200 C MET A 16 1.179 -8.481 1.556 1.00 0.22 C ATOM 201 O MET A 16 1.720 -7.616 2.243 1.00 0.24 O ATOM 202 CB MET A 16 0.108 -9.501 3.573 1.00 0.36 C ATOM 203 CG MET A 16 0.015 -10.789 4.402 1.00 0.88 C ATOM 204 SD MET A 16 -1.714 -11.117 4.824 1.00 1.68 S ATOM 205 CE MET A 16 -1.525 -11.066 6.622 1.00 2.28 C ATOM 0 H MET A 16 2.720 -10.268 2.596 1.00 0.26 H new ATOM 0 HA MET A 16 -0.047 -10.255 1.559 1.00 0.26 H new ATOM 0 HB2 MET A 16 0.721 -8.768 4.097 1.00 0.36 H new ATOM 0 HB3 MET A 16 -0.884 -9.063 3.459 1.00 0.36 H new ATOM 0 HG2 MET A 16 0.427 -11.626 3.839 1.00 0.88 H new ATOM 0 HG3 MET A 16 0.609 -10.692 5.311 1.00 0.88 H new ATOM 0 HE1 MET A 16 -2.490 -11.247 7.095 1.00 2.28 H new ATOM 0 HE2 MET A 16 -0.818 -11.834 6.935 1.00 2.28 H new ATOM 0 HE3 MET A 16 -1.153 -10.086 6.921 1.00 2.28 H new ATOM 215 N ALA A 17 0.982 -8.334 0.247 1.00 0.22 N ATOM 216 CA ALA A 17 1.419 -7.113 -0.423 1.00 0.24 C ATOM 217 C ALA A 17 0.419 -6.617 -1.460 1.00 0.23 C ATOM 218 O ALA A 17 0.210 -7.232 -2.508 1.00 0.27 O ATOM 219 CB ALA A 17 2.768 -7.335 -1.091 1.00 0.33 C ATOM 0 H ALA A 17 0.535 -9.025 -0.356 1.00 0.22 H new ATOM 0 HA ALA A 17 1.500 -6.347 0.348 1.00 0.24 H new ATOM 0 HB1 ALA A 17 3.084 -6.417 -1.587 1.00 0.33 H new ATOM 0 HB2 ALA A 17 3.506 -7.612 -0.338 1.00 0.33 H new ATOM 0 HB3 ALA A 17 2.682 -8.135 -1.827 1.00 0.33 H new ATOM 225 N LYS A 18 -0.165 -5.480 -1.144 1.00 0.20 N ATOM 226 CA LYS A 18 -1.129 -4.808 -2.010 1.00 0.21 C ATOM 227 C LYS A 18 -1.277 -3.355 -1.556 1.00 0.20 C ATOM 228 O LYS A 18 -1.956 -3.063 -0.567 1.00 0.24 O ATOM 229 CB LYS A 18 -2.492 -5.520 -2.028 1.00 0.23 C ATOM 230 CG LYS A 18 -2.649 -6.466 -0.834 1.00 0.24 C ATOM 231 CD LYS A 18 -3.293 -7.776 -1.315 1.00 0.29 C ATOM 232 CE LYS A 18 -2.204 -8.802 -1.644 1.00 0.34 C ATOM 233 NZ LYS A 18 -1.620 -8.507 -2.987 1.00 0.37 N ATOM 0 H LYS A 18 0.014 -4.986 -0.270 1.00 0.20 H new ATOM 0 HA LYS A 18 -0.753 -4.839 -3.033 1.00 0.21 H new ATOM 0 HB2 LYS A 18 -3.291 -4.779 -2.013 1.00 0.23 H new ATOM 0 HB3 LYS A 18 -2.597 -6.083 -2.955 1.00 0.23 H new ATOM 0 HG2 LYS A 18 -1.677 -6.668 -0.383 1.00 0.24 H new ATOM 0 HG3 LYS A 18 -3.267 -6.003 -0.065 1.00 0.24 H new ATOM 0 HD2 LYS A 18 -3.955 -8.170 -0.544 1.00 0.29 H new ATOM 0 HD3 LYS A 18 -3.906 -7.588 -2.196 1.00 0.29 H new ATOM 0 HE2 LYS A 18 -1.423 -8.774 -0.884 1.00 0.34 H new ATOM 0 HE3 LYS A 18 -2.624 -9.808 -1.633 1.00 0.34 H new ATOM 0 HZ1 LYS A 18 -1.314 -9.394 -3.435 1.00 0.37 H new ATOM 0 HZ2 LYS A 18 -2.337 -8.047 -3.584 1.00 0.37 H new ATOM 0 HZ3 LYS A 18 -0.802 -7.874 -2.878 1.00 0.37 H new ATOM 247 N PRO A 19 -0.612 -2.457 -2.233 1.00 0.19 N ATOM 248 CA PRO A 19 -0.612 -1.008 -1.883 1.00 0.20 C ATOM 249 C PRO A 19 -1.798 -0.227 -2.443 1.00 0.18 C ATOM 250 O PRO A 19 -2.461 -0.643 -3.400 1.00 0.22 O ATOM 251 CB PRO A 19 0.689 -0.522 -2.512 1.00 0.25 C ATOM 252 CG PRO A 19 0.829 -1.345 -3.749 1.00 0.27 C ATOM 253 CD PRO A 19 0.224 -2.715 -3.422 1.00 0.26 C ATOM 0 HA PRO A 19 -0.693 -0.858 -0.806 1.00 0.20 H new ATOM 0 HB2 PRO A 19 0.645 0.542 -2.745 1.00 0.25 H new ATOM 0 HB3 PRO A 19 1.535 -0.667 -1.840 1.00 0.25 H new ATOM 0 HG2 PRO A 19 0.309 -0.880 -4.587 1.00 0.27 H new ATOM 0 HG3 PRO A 19 1.876 -1.440 -4.037 1.00 0.27 H new ATOM 0 HD2 PRO A 19 -0.369 -3.099 -4.252 1.00 0.26 H new ATOM 0 HD3 PRO A 19 0.997 -3.454 -3.214 1.00 0.26 H new ATOM 261 N THR A 20 -2.037 0.927 -1.841 1.00 0.20 N ATOM 262 CA THR A 20 -3.105 1.815 -2.269 1.00 0.19 C ATOM 263 C THR A 20 -2.837 3.215 -1.750 1.00 0.20 C ATOM 264 O THR A 20 -2.209 3.400 -0.701 1.00 0.29 O ATOM 265 CB THR A 20 -4.466 1.336 -1.778 1.00 0.22 C ATOM 266 OG1 THR A 20 -4.779 0.083 -2.386 1.00 0.29 O ATOM 267 CG2 THR A 20 -5.543 2.356 -2.148 1.00 0.24 C ATOM 0 H THR A 20 -1.499 1.273 -1.046 1.00 0.20 H new ATOM 0 HA THR A 20 -3.126 1.818 -3.359 1.00 0.19 H new ATOM 0 HB THR A 20 -4.432 1.223 -0.694 1.00 0.22 H new ATOM 0 HG1 THR A 20 -4.108 -0.126 -3.069 1.00 0.29 H new ATOM 0 HG21 THR A 20 -6.513 2.006 -1.794 1.00 0.24 H new ATOM 0 HG22 THR A 20 -5.311 3.315 -1.684 1.00 0.24 H new ATOM 0 HG23 THR A 20 -5.574 2.476 -3.231 1.00 0.24 H new ATOM 275 N CYS A 21 -3.314 4.184 -2.499 1.00 0.18 N ATOM 276 CA CYS A 21 -3.134 5.588 -2.147 1.00 0.18 C ATOM 277 C CYS A 21 -4.457 6.339 -2.249 1.00 0.19 C ATOM 278 O CYS A 21 -5.197 6.191 -3.220 1.00 0.28 O ATOM 279 CB CYS A 21 -2.081 6.227 -3.057 1.00 0.20 C ATOM 280 SG CYS A 21 -0.486 6.239 -2.193 1.00 0.22 S ATOM 0 H CYS A 21 -3.834 4.031 -3.363 1.00 0.18 H new ATOM 0 HA CYS A 21 -2.787 5.648 -1.115 1.00 0.18 H new ATOM 0 HB2 CYS A 21 -2.000 5.669 -3.990 1.00 0.20 H new ATOM 0 HB3 CYS A 21 -2.376 7.243 -3.318 1.00 0.20 H new ATOM 285 N GLU A 22 -4.744 7.137 -1.232 1.00 0.19 N ATOM 286 CA GLU A 22 -5.967 7.899 -1.182 1.00 0.22 C ATOM 287 C GLU A 22 -5.689 9.283 -0.611 1.00 0.24 C ATOM 288 O GLU A 22 -5.119 9.429 0.468 1.00 0.35 O ATOM 289 CB GLU A 22 -7.010 7.161 -0.325 1.00 0.31 C ATOM 290 CG GLU A 22 -6.325 6.476 0.872 1.00 0.33 C ATOM 291 CD GLU A 22 -6.023 5.010 0.556 1.00 0.50 C ATOM 292 OE1 GLU A 22 -6.933 4.197 0.634 1.00 0.69 O ATOM 293 OE2 GLU A 22 -4.880 4.708 0.266 1.00 0.70 O ATOM 0 H GLU A 22 -4.134 7.269 -0.425 1.00 0.19 H new ATOM 0 HA GLU A 22 -6.364 8.011 -2.191 1.00 0.22 H new ATOM 0 HB2 GLU A 22 -7.763 7.865 0.031 1.00 0.31 H new ATOM 0 HB3 GLU A 22 -7.529 6.418 -0.930 1.00 0.31 H new ATOM 0 HG2 GLU A 22 -5.400 6.999 1.116 1.00 0.33 H new ATOM 0 HG3 GLU A 22 -6.968 6.539 1.750 1.00 0.33 H new ATOM 300 N ASN A 23 -6.074 10.286 -1.371 1.00 0.35 N ATOM 301 CA ASN A 23 -5.873 11.690 -0.988 1.00 0.45 C ATOM 302 C ASN A 23 -4.475 11.917 -0.413 1.00 0.35 C ATOM 303 O ASN A 23 -4.320 12.482 0.668 1.00 0.39 O ATOM 304 CB ASN A 23 -6.942 12.136 0.021 1.00 0.61 C ATOM 305 CG ASN A 23 -7.026 11.167 1.196 1.00 0.83 C ATOM 306 OD1 ASN A 23 -6.401 11.385 2.228 1.00 1.11 O ATOM 307 ND2 ASN A 23 -7.777 10.111 1.106 1.00 1.28 N ATOM 0 H ASN A 23 -6.535 10.164 -2.272 1.00 0.35 H new ATOM 0 HA ASN A 23 -5.969 12.294 -1.890 1.00 0.45 H new ATOM 0 HB2 ASN A 23 -6.707 13.136 0.386 1.00 0.61 H new ATOM 0 HB3 ASN A 23 -7.911 12.197 -0.474 1.00 0.61 H new ATOM 0 HD21 ASN A 23 -7.846 9.466 1.893 1.00 1.28 H new ATOM 0 HD22 ASN A 23 -8.298 9.927 0.249 1.00 1.28 H new ATOM 314 N GLU A 24 -3.473 11.466 -1.160 1.00 0.32 N ATOM 315 CA GLU A 24 -2.071 11.607 -0.763 1.00 0.33 C ATOM 316 C GLU A 24 -1.702 10.651 0.372 1.00 0.30 C ATOM 317 O GLU A 24 -0.541 10.584 0.780 1.00 0.41 O ATOM 318 CB GLU A 24 -1.752 13.055 -0.363 1.00 0.37 C ATOM 319 CG GLU A 24 -1.710 13.936 -1.619 1.00 0.37 C ATOM 320 CD GLU A 24 -0.713 13.378 -2.630 1.00 0.49 C ATOM 321 OE1 GLU A 24 0.432 13.179 -2.264 1.00 0.80 O ATOM 322 OE2 GLU A 24 -1.107 13.154 -3.763 1.00 0.87 O ATOM 0 H GLU A 24 -3.606 10.994 -2.054 1.00 0.32 H new ATOM 0 HA GLU A 24 -1.467 11.344 -1.632 1.00 0.33 H new ATOM 0 HB2 GLU A 24 -2.507 13.427 0.330 1.00 0.37 H new ATOM 0 HB3 GLU A 24 -0.794 13.098 0.156 1.00 0.37 H new ATOM 0 HG2 GLU A 24 -2.702 13.987 -2.068 1.00 0.37 H new ATOM 0 HG3 GLU A 24 -1.430 14.954 -1.347 1.00 0.37 H new ATOM 329 N VAL A 25 -2.677 9.892 0.864 1.00 0.24 N ATOM 330 CA VAL A 25 -2.412 8.927 1.928 1.00 0.28 C ATOM 331 C VAL A 25 -2.267 7.533 1.324 1.00 0.24 C ATOM 332 O VAL A 25 -3.123 7.087 0.561 1.00 0.29 O ATOM 333 CB VAL A 25 -3.549 8.946 2.958 1.00 0.35 C ATOM 334 CG1 VAL A 25 -3.268 7.921 4.062 1.00 0.44 C ATOM 335 CG2 VAL A 25 -3.647 10.343 3.582 1.00 0.54 C ATOM 0 H VAL A 25 -3.646 9.924 0.548 1.00 0.24 H new ATOM 0 HA VAL A 25 -1.485 9.196 2.435 1.00 0.28 H new ATOM 0 HB VAL A 25 -4.486 8.696 2.461 1.00 0.35 H new ATOM 0 HG11 VAL A 25 -4.079 7.939 4.790 1.00 0.44 H new ATOM 0 HG12 VAL A 25 -3.196 6.925 3.624 1.00 0.44 H new ATOM 0 HG13 VAL A 25 -2.329 8.168 4.558 1.00 0.44 H new ATOM 0 HG21 VAL A 25 -4.454 10.359 4.314 1.00 0.54 H new ATOM 0 HG22 VAL A 25 -2.706 10.588 4.074 1.00 0.54 H new ATOM 0 HG23 VAL A 25 -3.850 11.077 2.802 1.00 0.54 H new ATOM 345 N CYS A 26 -1.163 6.860 1.640 1.00 0.25 N ATOM 346 CA CYS A 26 -0.904 5.528 1.100 1.00 0.24 C ATOM 347 C CYS A 26 -1.108 4.442 2.153 1.00 0.21 C ATOM 348 O CYS A 26 -0.835 4.646 3.336 1.00 0.25 O ATOM 349 CB CYS A 26 0.529 5.454 0.583 1.00 0.32 C ATOM 350 SG CYS A 26 1.545 4.553 1.772 1.00 0.39 S ATOM 0 H CYS A 26 -0.437 7.213 2.264 1.00 0.25 H new ATOM 0 HA CYS A 26 -1.612 5.357 0.289 1.00 0.24 H new ATOM 0 HB2 CYS A 26 0.553 4.955 -0.386 1.00 0.32 H new ATOM 0 HB3 CYS A 26 0.927 6.458 0.434 1.00 0.32 H new ATOM 355 N LYS A 27 -1.576 3.276 1.706 1.00 0.22 N ATOM 356 CA LYS A 27 -1.799 2.153 2.617 1.00 0.23 C ATOM 357 C LYS A 27 -1.699 0.812 1.882 1.00 0.23 C ATOM 358 O LYS A 27 -2.058 0.704 0.709 1.00 0.36 O ATOM 359 CB LYS A 27 -3.187 2.251 3.266 1.00 0.31 C ATOM 360 CG LYS A 27 -3.723 3.687 3.177 1.00 0.31 C ATOM 361 CD LYS A 27 -5.171 3.748 3.689 1.00 0.48 C ATOM 362 CE LYS A 27 -6.005 2.601 3.101 1.00 0.32 C ATOM 363 NZ LYS A 27 -5.727 2.475 1.641 1.00 0.43 N ATOM 0 H LYS A 27 -1.806 3.085 0.731 1.00 0.22 H new ATOM 0 HA LYS A 27 -1.025 2.202 3.383 1.00 0.23 H new ATOM 0 HB2 LYS A 27 -3.876 1.568 2.769 1.00 0.31 H new ATOM 0 HB3 LYS A 27 -3.129 1.942 4.310 1.00 0.31 H new ATOM 0 HG2 LYS A 27 -3.094 4.355 3.765 1.00 0.31 H new ATOM 0 HG3 LYS A 27 -3.680 4.035 2.145 1.00 0.31 H new ATOM 0 HD2 LYS A 27 -5.180 3.689 4.777 1.00 0.48 H new ATOM 0 HD3 LYS A 27 -5.618 4.705 3.418 1.00 0.48 H new ATOM 0 HE2 LYS A 27 -5.765 1.667 3.609 1.00 0.32 H new ATOM 0 HE3 LYS A 27 -7.066 2.789 3.264 1.00 0.32 H new ATOM 0 HZ1 LYS A 27 -5.695 1.469 1.379 1.00 0.43 H new ATOM 0 HZ2 LYS A 27 -6.480 2.949 1.102 1.00 0.43 H new ATOM 0 HZ3 LYS A 27 -4.812 2.919 1.422 1.00 0.43 H new ATOM 377 N CYS A 28 -1.249 -0.219 2.596 1.00 0.21 N ATOM 378 CA CYS A 28 -1.153 -1.564 2.025 1.00 0.19 C ATOM 379 C CYS A 28 -2.365 -2.363 2.498 1.00 0.21 C ATOM 380 O CYS A 28 -2.347 -2.946 3.580 1.00 0.29 O ATOM 381 CB CYS A 28 0.148 -2.247 2.473 1.00 0.23 C ATOM 382 SG CYS A 28 0.805 -3.249 1.111 1.00 0.30 S ATOM 0 H CYS A 28 -0.946 -0.150 3.568 1.00 0.21 H new ATOM 0 HA CYS A 28 -1.139 -1.510 0.936 1.00 0.19 H new ATOM 0 HB2 CYS A 28 0.880 -1.497 2.773 1.00 0.23 H new ATOM 0 HB3 CYS A 28 -0.040 -2.876 3.343 1.00 0.23 H new ATOM 387 N ASN A 29 -3.434 -2.339 1.707 1.00 0.20 N ATOM 388 CA ASN A 29 -4.671 -3.021 2.093 1.00 0.22 C ATOM 389 C ASN A 29 -4.905 -4.315 1.310 1.00 0.23 C ATOM 390 O ASN A 29 -4.922 -4.320 0.082 1.00 0.33 O ATOM 391 CB ASN A 29 -5.868 -2.072 1.898 1.00 0.26 C ATOM 392 CG ASN A 29 -5.555 -0.996 0.857 1.00 0.24 C ATOM 393 OD1 ASN A 29 -5.653 0.201 1.147 1.00 0.28 O ATOM 394 ND2 ASN A 29 -5.192 -1.344 -0.342 1.00 0.28 N ATOM 0 H ASN A 29 -3.472 -1.862 0.806 1.00 0.20 H new ATOM 0 HA ASN A 29 -4.572 -3.296 3.143 1.00 0.22 H new ATOM 0 HB2 ASN A 29 -6.741 -2.643 1.583 1.00 0.26 H new ATOM 0 HB3 ASN A 29 -6.121 -1.601 2.848 1.00 0.26 H new ATOM 0 HD21 ASN A 29 -4.989 -0.629 -1.041 1.00 0.28 H new ATOM 0 HD22 ASN A 29 -5.110 -2.332 -0.584 1.00 0.28 H new ATOM 401 N ILE A 30 -5.120 -5.409 2.044 1.00 0.25 N ATOM 402 CA ILE A 30 -5.391 -6.707 1.424 1.00 0.29 C ATOM 403 C ILE A 30 -6.800 -6.744 0.856 1.00 0.33 C ATOM 404 O ILE A 30 -7.773 -6.408 1.530 1.00 0.43 O ATOM 405 CB ILE A 30 -5.180 -7.867 2.413 1.00 0.35 C ATOM 406 CG1 ILE A 30 -5.128 -7.333 3.845 1.00 0.38 C ATOM 407 CG2 ILE A 30 -3.871 -8.599 2.093 1.00 0.39 C ATOM 408 CD1 ILE A 30 -3.779 -6.644 4.063 1.00 0.38 C ATOM 0 H ILE A 30 -5.112 -5.422 3.064 1.00 0.25 H new ATOM 0 HA ILE A 30 -4.679 -6.835 0.609 1.00 0.29 H new ATOM 0 HB ILE A 30 -6.014 -8.562 2.318 1.00 0.35 H new ATOM 0 HG12 ILE A 30 -5.943 -6.630 4.016 1.00 0.38 H new ATOM 0 HG13 ILE A 30 -5.255 -8.148 4.557 1.00 0.38 H new ATOM 0 HG21 ILE A 30 -3.730 -9.418 2.798 1.00 0.39 H new ATOM 0 HG22 ILE A 30 -3.915 -8.997 1.079 1.00 0.39 H new ATOM 0 HG23 ILE A 30 -3.036 -7.903 2.174 1.00 0.39 H new ATOM 0 HD11 ILE A 30 -3.728 -6.258 5.081 1.00 0.38 H new ATOM 0 HD12 ILE A 30 -2.974 -7.362 3.906 1.00 0.38 H new ATOM 0 HD13 ILE A 30 -3.673 -5.820 3.357 1.00 0.38 H new ATOM 420 N GLY A 31 -6.879 -7.135 -0.405 1.00 0.33 N ATOM 421 CA GLY A 31 -8.153 -7.202 -1.117 1.00 0.37 C ATOM 422 C GLY A 31 -8.285 -6.019 -2.071 1.00 0.34 C ATOM 423 O GLY A 31 -9.073 -6.050 -3.016 1.00 0.41 O ATOM 0 H GLY A 31 -6.072 -7.413 -0.964 1.00 0.33 H new ATOM 0 HA2 GLY A 31 -8.218 -8.137 -1.674 1.00 0.37 H new ATOM 0 HA3 GLY A 31 -8.977 -7.197 -0.404 1.00 0.37 H new ATOM 427 N LYS A 32 -7.498 -4.979 -1.806 1.00 0.28 N ATOM 428 CA LYS A 32 -7.506 -3.770 -2.625 1.00 0.28 C ATOM 429 C LYS A 32 -6.070 -3.359 -2.970 1.00 0.24 C ATOM 430 O LYS A 32 -5.266 -3.082 -2.083 1.00 0.28 O ATOM 431 CB LYS A 32 -8.229 -2.650 -1.854 1.00 0.33 C ATOM 432 CG LYS A 32 -7.686 -1.267 -2.242 1.00 0.31 C ATOM 433 CD LYS A 32 -8.134 -0.913 -3.663 1.00 0.36 C ATOM 434 CE LYS A 32 -7.555 0.447 -4.056 1.00 0.33 C ATOM 435 NZ LYS A 32 -6.083 0.318 -4.240 1.00 0.31 N ATOM 0 H LYS A 32 -6.843 -4.950 -1.025 1.00 0.28 H new ATOM 0 HA LYS A 32 -8.034 -3.957 -3.560 1.00 0.28 H new ATOM 0 HB2 LYS A 32 -9.298 -2.695 -2.061 1.00 0.33 H new ATOM 0 HB3 LYS A 32 -8.105 -2.804 -0.782 1.00 0.33 H new ATOM 0 HG2 LYS A 32 -8.046 -0.515 -1.540 1.00 0.31 H new ATOM 0 HG3 LYS A 32 -6.598 -1.264 -2.183 1.00 0.31 H new ATOM 0 HD2 LYS A 32 -7.799 -1.679 -4.363 1.00 0.36 H new ATOM 0 HD3 LYS A 32 -9.222 -0.886 -3.717 1.00 0.36 H new ATOM 0 HE2 LYS A 32 -8.019 0.801 -4.977 1.00 0.33 H new ATOM 0 HE3 LYS A 32 -7.774 1.185 -3.285 1.00 0.33 H new ATOM 0 HZ1 LYS A 32 -5.704 1.201 -4.637 1.00 0.31 H new ATOM 0 HZ2 LYS A 32 -5.633 0.130 -3.321 1.00 0.31 H new ATOM 0 HZ3 LYS A 32 -5.882 -0.468 -4.891 1.00 0.31 H new ATOM 449 N LYS A 33 -5.748 -3.332 -4.261 1.00 0.25 N ATOM 450 CA LYS A 33 -4.399 -2.963 -4.694 1.00 0.24 C ATOM 451 C LYS A 33 -4.433 -1.860 -5.750 1.00 0.22 C ATOM 452 O LYS A 33 -5.198 -1.934 -6.717 1.00 0.28 O ATOM 453 CB LYS A 33 -3.675 -4.198 -5.260 1.00 0.31 C ATOM 454 CG LYS A 33 -4.350 -4.669 -6.561 1.00 0.36 C ATOM 455 CD LYS A 33 -3.344 -4.648 -7.727 1.00 0.44 C ATOM 456 CE LYS A 33 -2.860 -3.217 -8.007 1.00 0.43 C ATOM 457 NZ LYS A 33 -3.974 -2.410 -8.587 1.00 0.40 N ATOM 0 H LYS A 33 -6.392 -3.558 -5.019 1.00 0.25 H new ATOM 0 HA LYS A 33 -3.860 -2.585 -3.825 1.00 0.24 H new ATOM 0 HB2 LYS A 33 -2.629 -3.958 -5.452 1.00 0.31 H new ATOM 0 HB3 LYS A 33 -3.687 -5.003 -4.525 1.00 0.31 H new ATOM 0 HG2 LYS A 33 -4.743 -5.677 -6.430 1.00 0.36 H new ATOM 0 HG3 LYS A 33 -5.198 -4.024 -6.792 1.00 0.36 H new ATOM 0 HD2 LYS A 33 -2.492 -5.284 -7.489 1.00 0.44 H new ATOM 0 HD3 LYS A 33 -3.810 -5.060 -8.622 1.00 0.44 H new ATOM 0 HE2 LYS A 33 -2.507 -2.756 -7.085 1.00 0.43 H new ATOM 0 HE3 LYS A 33 -2.016 -3.237 -8.697 1.00 0.43 H new ATOM 0 HZ1 LYS A 33 -3.588 -1.547 -9.021 1.00 0.40 H new ATOM 0 HZ2 LYS A 33 -4.468 -2.970 -9.310 1.00 0.40 H new ATOM 0 HZ3 LYS A 33 -4.643 -2.150 -7.834 1.00 0.40 H new ATOM 471 N ASP A 34 -3.593 -0.848 -5.575 1.00 0.22 N ATOM 472 CA ASP A 34 -3.525 0.244 -6.539 1.00 0.24 C ATOM 473 C ASP A 34 -2.655 -0.179 -7.724 1.00 0.33 C ATOM 474 O ASP A 34 -1.497 -0.494 -7.503 1.00 0.45 O ATOM 475 CB ASP A 34 -2.940 1.501 -5.879 1.00 0.25 C ATOM 476 CG ASP A 34 -4.046 2.422 -5.360 1.00 0.26 C ATOM 477 OD1 ASP A 34 -5.208 2.055 -5.457 1.00 0.33 O ATOM 478 OD2 ASP A 34 -3.716 3.477 -4.848 1.00 0.35 O ATOM 479 OXT ASP A 34 -3.175 -0.226 -8.832 1.00 0.42 O ATOM 0 H ASP A 34 -2.955 -0.760 -4.784 1.00 0.22 H new ATOM 0 HA ASP A 34 -4.531 0.474 -6.891 1.00 0.24 H new ATOM 0 HB2 ASP A 34 -2.288 1.212 -5.055 1.00 0.25 H new ATOM 0 HB3 ASP A 34 -2.324 2.039 -6.599 1.00 0.25 H new TER 484 ASP A 34