USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 233 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 17 ASN : amide:sc= 1.05 K(o=2.4,f=-0.42) USER MOD Set 1.2: A 31 THR OG1 : rot -92:sc= 1.38 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.158 K(o=-0.16,f=-1!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 84:sc= 1.51 USER MOD Single : A 27 GLN : amide:sc= -0.512 K(o=-0.51,f=-3.8!) USER MOD Single : A 32 SER OG : rot -56:sc= 0.104 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.927 -5.334 -0.157 1.00 0.00 N ATOM 2 CA ALA A 1 15.738 -4.458 1.034 1.00 0.00 C ATOM 3 C ALA A 1 14.586 -3.479 0.793 1.00 0.00 C ATOM 4 O ALA A 1 14.796 -2.318 0.503 1.00 0.00 O ATOM 5 CB ALA A 1 17.059 -3.701 1.183 1.00 0.00 C ATOM 0 H1 ALA A 1 16.711 -5.994 0.018 1.00 0.00 H new ATOM 0 H2 ALA A 1 15.055 -5.872 -0.334 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.147 -4.748 -0.988 1.00 0.00 H new ATOM 0 HA ALA A 1 15.490 -5.028 1.930 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.000 -3.032 2.042 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.871 -4.412 1.332 1.00 0.00 H new ATOM 0 HB3 ALA A 1 17.248 -3.118 0.281 1.00 0.00 H new ATOM 13 N CYS A 2 13.369 -3.936 0.913 1.00 0.00 N ATOM 14 CA CYS A 2 12.209 -3.027 0.690 1.00 0.00 C ATOM 15 C CYS A 2 11.552 -2.667 2.025 1.00 0.00 C ATOM 16 O CYS A 2 11.077 -1.566 2.217 1.00 0.00 O ATOM 17 CB CYS A 2 11.248 -3.819 -0.198 1.00 0.00 C ATOM 18 SG CYS A 2 10.459 -5.132 0.768 1.00 0.00 S ATOM 0 H CYS A 2 13.128 -4.897 1.155 1.00 0.00 H new ATOM 0 HA CYS A 2 12.503 -2.086 0.225 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.490 -3.154 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 2 11.789 -4.250 -1.041 1.00 0.00 H new ATOM 23 N ASN A 3 11.530 -3.585 2.951 1.00 0.00 N ATOM 24 CA ASN A 3 10.911 -3.297 4.278 1.00 0.00 C ATOM 25 C ASN A 3 9.441 -2.904 4.111 1.00 0.00 C ATOM 26 O ASN A 3 9.113 -1.984 3.390 1.00 0.00 O ATOM 27 CB ASN A 3 11.716 -2.126 4.843 1.00 0.00 C ATOM 28 CG ASN A 3 12.597 -2.617 5.992 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.198 -3.473 6.757 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.788 -2.107 6.148 1.00 0.00 N ATOM 0 H ASN A 3 11.914 -4.524 2.847 1.00 0.00 H new ATOM 0 HA ASN A 3 10.931 -4.165 4.936 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.334 -1.685 4.061 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.042 -1.345 5.196 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.384 -2.427 6.912 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.123 -1.389 5.506 1.00 0.00 H new ATOM 37 N ASP A 4 8.552 -3.592 4.775 1.00 0.00 N ATOM 38 CA ASP A 4 7.104 -3.252 4.655 1.00 0.00 C ATOM 39 C ASP A 4 6.766 -2.053 5.546 1.00 0.00 C ATOM 40 O ASP A 4 5.818 -1.333 5.301 1.00 0.00 O ATOM 41 CB ASP A 4 6.363 -4.501 5.135 1.00 0.00 C ATOM 42 CG ASP A 4 6.803 -5.708 4.306 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.366 -5.814 3.172 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.568 -6.508 4.820 1.00 0.00 O ATOM 0 H ASP A 4 8.765 -4.374 5.395 1.00 0.00 H new ATOM 0 HA ASP A 4 6.827 -2.979 3.637 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.571 -4.677 6.190 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.287 -4.356 5.042 1.00 0.00 H new ATOM 49 N ARG A 5 7.534 -1.836 6.579 1.00 0.00 N ATOM 50 CA ARG A 5 7.257 -0.686 7.490 1.00 0.00 C ATOM 51 C ARG A 5 7.415 0.641 6.741 1.00 0.00 C ATOM 52 O ARG A 5 6.483 1.413 6.621 1.00 0.00 O ATOM 53 CB ARG A 5 8.303 -0.803 8.599 1.00 0.00 C ATOM 54 CG ARG A 5 8.144 0.359 9.579 1.00 0.00 C ATOM 55 CD ARG A 5 9.462 0.585 10.322 1.00 0.00 C ATOM 56 NE ARG A 5 9.064 0.928 11.715 1.00 0.00 N ATOM 57 CZ ARG A 5 9.932 0.839 12.686 1.00 0.00 C ATOM 58 NH1 ARG A 5 11.154 0.447 12.442 1.00 0.00 N ATOM 59 NH2 ARG A 5 9.577 1.143 13.905 1.00 0.00 N ATOM 0 H ARG A 5 8.342 -2.405 6.832 1.00 0.00 H new ATOM 0 HA ARG A 5 6.240 -0.706 7.881 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.188 -1.752 9.123 1.00 0.00 H new ATOM 0 HB3 ARG A 5 9.305 -0.795 8.170 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.857 1.264 9.043 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.346 0.143 10.290 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.087 -0.308 10.298 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.039 1.390 9.867 1.00 0.00 H new ATOM 0 HE ARG A 5 8.111 1.233 11.911 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.433 0.209 11.490 1.00 0.00 H new ATOM 0 HH12 ARG A 5 11.829 0.379 13.203 1.00 0.00 H new ATOM 0 HH21 ARG A 5 8.623 1.449 14.097 1.00 0.00 H new ATOM 0 HH22 ARG A 5 10.253 1.074 14.665 1.00 0.00 H new ATOM 73 N ASP A 6 8.587 0.911 6.234 1.00 0.00 N ATOM 74 CA ASP A 6 8.804 2.189 5.494 1.00 0.00 C ATOM 75 C ASP A 6 8.259 2.072 4.068 1.00 0.00 C ATOM 76 O ASP A 6 8.429 2.957 3.253 1.00 0.00 O ATOM 77 CB ASP A 6 10.322 2.381 5.476 1.00 0.00 C ATOM 78 CG ASP A 6 10.645 3.860 5.263 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.690 4.277 4.117 1.00 0.00 O ATOM 80 OD2 ASP A 6 10.843 4.552 6.248 1.00 0.00 O ATOM 0 H ASP A 6 9.404 0.303 6.300 1.00 0.00 H new ATOM 0 HA ASP A 6 8.292 3.031 5.961 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.754 2.035 6.415 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.766 1.782 4.681 1.00 0.00 H new ATOM 85 N CYS A 7 7.604 0.987 3.764 1.00 0.00 N ATOM 86 CA CYS A 7 7.044 0.808 2.395 1.00 0.00 C ATOM 87 C CYS A 7 5.550 1.145 2.390 1.00 0.00 C ATOM 88 O CYS A 7 5.029 1.693 1.439 1.00 0.00 O ATOM 89 CB CYS A 7 7.268 -0.671 2.078 1.00 0.00 C ATOM 90 SG CYS A 7 6.252 -1.160 0.662 1.00 0.00 S ATOM 0 H CYS A 7 7.432 0.214 4.406 1.00 0.00 H new ATOM 0 HA CYS A 7 7.515 1.460 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.321 -0.849 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.015 -1.280 2.946 1.00 0.00 H new ATOM 95 N SER A 8 4.859 0.822 3.449 1.00 0.00 N ATOM 96 CA SER A 8 3.399 1.124 3.509 1.00 0.00 C ATOM 97 C SER A 8 3.166 2.479 4.184 1.00 0.00 C ATOM 98 O SER A 8 2.205 3.165 3.900 1.00 0.00 O ATOM 99 CB SER A 8 2.799 -0.002 4.348 1.00 0.00 C ATOM 100 OG SER A 8 2.285 -1.008 3.486 1.00 0.00 O ATOM 0 H SER A 8 5.241 0.362 4.275 1.00 0.00 H new ATOM 0 HA SER A 8 2.947 1.181 2.519 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.558 -0.424 5.006 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.005 0.387 4.985 1.00 0.00 H new ATOM 0 HG SER A 8 1.901 -1.733 4.022 1.00 0.00 H new ATOM 106 N LEU A 9 4.038 2.868 5.075 1.00 0.00 N ATOM 107 CA LEU A 9 3.864 4.177 5.767 1.00 0.00 C ATOM 108 C LEU A 9 3.744 5.308 4.743 1.00 0.00 C ATOM 109 O LEU A 9 2.790 6.060 4.742 1.00 0.00 O ATOM 110 CB LEU A 9 5.129 4.350 6.608 1.00 0.00 C ATOM 111 CG LEU A 9 4.828 3.986 8.063 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.136 3.676 8.792 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.128 5.162 8.747 1.00 0.00 C ATOM 0 H LEU A 9 4.863 2.336 5.353 1.00 0.00 H new ATOM 0 HA LEU A 9 2.960 4.204 6.376 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.926 3.715 6.221 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.482 5.379 6.545 1.00 0.00 H new ATOM 0 HG LEU A 9 4.180 3.110 8.093 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.922 3.417 9.829 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.635 2.839 8.304 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.785 4.551 8.764 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.913 4.904 9.784 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.776 6.038 8.718 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.196 5.383 8.227 1.00 0.00 H new ATOM 125 N ASP A 10 4.708 5.438 3.871 1.00 0.00 N ATOM 126 CA ASP A 10 4.650 6.522 2.850 1.00 0.00 C ATOM 127 C ASP A 10 3.480 6.288 1.890 1.00 0.00 C ATOM 128 O ASP A 10 2.838 7.216 1.442 1.00 0.00 O ATOM 129 CB ASP A 10 5.983 6.433 2.103 1.00 0.00 C ATOM 130 CG ASP A 10 6.415 7.833 1.663 1.00 0.00 C ATOM 131 OD1 ASP A 10 5.578 8.560 1.157 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.579 8.154 1.841 1.00 0.00 O ATOM 0 H ASP A 10 5.533 4.840 3.822 1.00 0.00 H new ATOM 0 HA ASP A 10 4.498 7.503 3.299 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.744 5.991 2.746 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.883 5.782 1.235 1.00 0.00 H new ATOM 137 N CYS A 11 3.199 5.053 1.571 1.00 0.00 N ATOM 138 CA CYS A 11 2.070 4.764 0.640 1.00 0.00 C ATOM 139 C CYS A 11 0.737 5.142 1.292 1.00 0.00 C ATOM 140 O CYS A 11 -0.077 5.827 0.705 1.00 0.00 O ATOM 141 CB CYS A 11 2.138 3.259 0.389 1.00 0.00 C ATOM 142 SG CYS A 11 2.902 2.952 -1.224 1.00 0.00 S ATOM 0 H CYS A 11 3.701 4.234 1.914 1.00 0.00 H new ATOM 0 HA CYS A 11 2.142 5.334 -0.286 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.716 2.774 1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.137 2.829 0.417 1.00 0.00 H new ATOM 147 N ILE A 12 0.510 4.704 2.499 1.00 0.00 N ATOM 148 CA ILE A 12 -0.770 5.043 3.186 1.00 0.00 C ATOM 149 C ILE A 12 -0.861 6.556 3.401 1.00 0.00 C ATOM 150 O ILE A 12 -1.933 7.112 3.527 1.00 0.00 O ATOM 151 CB ILE A 12 -0.710 4.309 4.524 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.823 2.802 4.281 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.867 4.769 5.413 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.294 2.044 5.501 1.00 0.00 C ATOM 0 H ILE A 12 1.154 4.127 3.040 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.645 4.750 2.606 1.00 0.00 H new ATOM 0 HB ILE A 12 0.236 4.530 5.018 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.862 2.531 4.094 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.256 2.523 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.823 4.245 6.368 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.789 5.843 5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.814 4.548 4.921 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.375 0.971 5.326 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.751 2.306 5.668 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.880 2.314 6.379 1.00 0.00 H new ATOM 166 N MET A 13 0.259 7.225 3.441 1.00 0.00 N ATOM 167 CA MET A 13 0.238 8.701 3.643 1.00 0.00 C ATOM 168 C MET A 13 -0.091 9.405 2.325 1.00 0.00 C ATOM 169 O MET A 13 -0.624 10.497 2.308 1.00 0.00 O ATOM 170 CB MET A 13 1.651 9.060 4.105 1.00 0.00 C ATOM 171 CG MET A 13 1.591 9.665 5.508 1.00 0.00 C ATOM 172 SD MET A 13 3.271 9.943 6.119 1.00 0.00 S ATOM 173 CE MET A 13 3.012 9.309 7.794 1.00 0.00 C ATOM 0 H MET A 13 1.187 6.813 3.343 1.00 0.00 H new ATOM 0 HA MET A 13 -0.516 9.009 4.367 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.281 8.171 4.108 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.103 9.769 3.411 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.040 10.605 5.487 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.054 8.997 6.181 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.940 9.386 8.360 1.00 0.00 H new ATOM 0 HE2 MET A 13 2.236 9.893 8.288 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.703 8.265 7.744 1.00 0.00 H new ATOM 183 N LYS A 14 0.219 8.785 1.219 1.00 0.00 N ATOM 184 CA LYS A 14 -0.077 9.416 -0.099 1.00 0.00 C ATOM 185 C LYS A 14 -1.582 9.367 -0.380 1.00 0.00 C ATOM 186 O LYS A 14 -2.111 10.179 -1.112 1.00 0.00 O ATOM 187 CB LYS A 14 0.687 8.574 -1.121 1.00 0.00 C ATOM 188 CG LYS A 14 2.130 9.075 -1.221 1.00 0.00 C ATOM 189 CD LYS A 14 2.542 9.158 -2.692 1.00 0.00 C ATOM 190 CE LYS A 14 2.362 10.593 -3.192 1.00 0.00 C ATOM 191 NZ LYS A 14 3.746 11.121 -3.349 1.00 0.00 N ATOM 0 H LYS A 14 0.664 7.869 1.171 1.00 0.00 H new ATOM 0 HA LYS A 14 0.219 10.464 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.675 7.525 -0.825 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.201 8.636 -2.095 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.219 10.055 -0.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.798 8.402 -0.683 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.581 8.849 -2.808 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.938 8.475 -3.289 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.821 10.617 -4.138 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.790 11.190 -2.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.706 12.103 -3.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.235 11.092 -2.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.265 10.537 -4.036 1.00 0.00 H new ATOM 205 N GLY A 15 -2.271 8.420 0.194 1.00 0.00 N ATOM 206 CA GLY A 15 -3.740 8.321 -0.041 1.00 0.00 C ATOM 207 C GLY A 15 -4.118 6.866 -0.324 1.00 0.00 C ATOM 208 O GLY A 15 -5.281 6.519 -0.387 1.00 0.00 O ATOM 0 H GLY A 15 -1.881 7.711 0.815 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.283 8.685 0.831 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.027 8.952 -0.882 1.00 0.00 H new ATOM 212 N TYR A 16 -3.147 6.010 -0.498 1.00 0.00 N ATOM 213 CA TYR A 16 -3.456 4.580 -0.777 1.00 0.00 C ATOM 214 C TYR A 16 -4.084 3.925 0.457 1.00 0.00 C ATOM 215 O TYR A 16 -4.620 4.590 1.319 1.00 0.00 O ATOM 216 CB TYR A 16 -2.106 3.937 -1.096 1.00 0.00 C ATOM 217 CG TYR A 16 -1.537 4.557 -2.350 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.373 4.832 -3.439 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.170 4.855 -2.425 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.844 5.405 -4.600 1.00 0.00 C ATOM 221 CE2 TYR A 16 0.359 5.429 -3.588 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.479 5.703 -4.675 1.00 0.00 C ATOM 223 OH TYR A 16 0.042 6.269 -5.822 1.00 0.00 O ATOM 0 H TYR A 16 -2.154 6.240 -0.459 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.166 4.463 -1.596 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.418 4.079 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.226 2.862 -1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.427 4.602 -3.382 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.476 4.642 -1.586 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.490 5.618 -5.439 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.412 5.660 -3.646 1.00 0.00 H new ATOM 0 HH TYR A 16 1.005 6.413 -5.708 1.00 0.00 H new ATOM 233 N ASN A 17 -4.019 2.625 0.545 1.00 0.00 N ATOM 234 CA ASN A 17 -4.611 1.928 1.723 1.00 0.00 C ATOM 235 C ASN A 17 -3.650 0.852 2.236 1.00 0.00 C ATOM 236 O ASN A 17 -3.309 0.819 3.402 1.00 0.00 O ATOM 237 CB ASN A 17 -5.901 1.295 1.199 1.00 0.00 C ATOM 238 CG ASN A 17 -7.081 1.762 2.052 1.00 0.00 C ATOM 239 OD1 ASN A 17 -8.038 2.307 1.540 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.053 1.573 3.343 1.00 0.00 N ATOM 0 H ASN A 17 -3.582 2.015 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.800 2.606 2.555 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.059 1.574 0.157 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.824 0.208 1.230 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.834 1.883 3.921 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.250 1.115 3.774 1.00 0.00 H new ATOM 247 N PHE A 18 -3.209 -0.026 1.377 1.00 0.00 N ATOM 248 CA PHE A 18 -2.266 -1.094 1.824 1.00 0.00 C ATOM 249 C PHE A 18 -1.388 -1.553 0.656 1.00 0.00 C ATOM 250 O PHE A 18 -1.736 -1.395 -0.497 1.00 0.00 O ATOM 251 CB PHE A 18 -3.154 -2.242 2.308 1.00 0.00 C ATOM 252 CG PHE A 18 -4.294 -2.456 1.342 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.054 -3.051 0.098 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.591 -2.062 1.692 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.112 -3.253 -0.797 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.649 -2.264 0.796 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.410 -2.859 -0.447 1.00 0.00 C ATOM 0 H PHE A 18 -3.459 -0.051 0.388 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.595 -0.742 2.608 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.566 -3.155 2.397 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.545 -2.017 3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.053 -3.354 -0.172 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.776 -1.603 2.652 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.927 -3.712 -1.757 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.650 -1.960 1.065 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.226 -3.015 -1.137 1.00 0.00 H new ATOM 267 N GLY A 19 -0.252 -2.123 0.949 1.00 0.00 N ATOM 268 CA GLY A 19 0.650 -2.596 -0.138 1.00 0.00 C ATOM 269 C GLY A 19 1.524 -3.737 0.385 1.00 0.00 C ATOM 270 O GLY A 19 1.212 -4.365 1.379 1.00 0.00 O ATOM 0 H GLY A 19 0.091 -2.282 1.896 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.062 -2.935 -0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.276 -1.775 -0.489 1.00 0.00 H new ATOM 274 N LYS A 20 2.618 -4.014 -0.272 1.00 0.00 N ATOM 275 CA LYS A 20 3.507 -5.116 0.194 1.00 0.00 C ATOM 276 C LYS A 20 4.805 -5.134 -0.621 1.00 0.00 C ATOM 277 O LYS A 20 4.974 -4.372 -1.552 1.00 0.00 O ATOM 278 CB LYS A 20 2.708 -6.398 -0.042 1.00 0.00 C ATOM 279 CG LYS A 20 2.560 -6.638 -1.546 1.00 0.00 C ATOM 280 CD LYS A 20 1.517 -7.731 -1.789 1.00 0.00 C ATOM 281 CE LYS A 20 2.222 -9.074 -1.998 1.00 0.00 C ATOM 282 NZ LYS A 20 1.969 -9.842 -0.747 1.00 0.00 N ATOM 0 H LYS A 20 2.934 -3.526 -1.110 1.00 0.00 H new ATOM 0 HA LYS A 20 3.792 -5.000 1.240 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.212 -7.244 0.424 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.725 -6.317 0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.259 -5.716 -2.044 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.518 -6.933 -1.974 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.836 -7.794 -0.940 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.914 -7.485 -2.663 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.826 -9.596 -2.869 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.290 -8.937 -2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.422 -10.776 -0.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.363 -9.324 0.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.945 -9.963 -0.615 1.00 0.00 H new ATOM 296 N CYS A 21 5.722 -5.997 -0.276 1.00 0.00 N ATOM 297 CA CYS A 21 7.006 -6.064 -1.031 1.00 0.00 C ATOM 298 C CYS A 21 6.845 -6.939 -2.277 1.00 0.00 C ATOM 299 O CYS A 21 6.307 -8.026 -2.219 1.00 0.00 O ATOM 300 CB CYS A 21 8.003 -6.695 -0.057 1.00 0.00 C ATOM 301 SG CYS A 21 9.691 -6.374 -0.626 1.00 0.00 S ATOM 0 H CYS A 21 5.638 -6.658 0.496 1.00 0.00 H new ATOM 0 HA CYS A 21 7.335 -5.083 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.861 -6.284 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.830 -7.769 0.012 1.00 0.00 H new ATOM 306 N VAL A 22 7.308 -6.471 -3.404 1.00 0.00 N ATOM 307 CA VAL A 22 7.181 -7.275 -4.655 1.00 0.00 C ATOM 308 C VAL A 22 8.568 -7.609 -5.214 1.00 0.00 C ATOM 309 O VAL A 22 9.138 -6.854 -5.978 1.00 0.00 O ATOM 310 CB VAL A 22 6.413 -6.378 -5.625 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.368 -7.038 -7.005 1.00 0.00 C ATOM 312 CG2 VAL A 22 4.986 -6.177 -5.111 1.00 0.00 C ATOM 0 H VAL A 22 7.769 -5.568 -3.514 1.00 0.00 H new ATOM 0 HA VAL A 22 6.671 -8.224 -4.486 1.00 0.00 H new ATOM 0 HB VAL A 22 6.913 -5.412 -5.700 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.820 -6.398 -7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 22 7.384 -7.183 -7.372 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.868 -8.004 -6.930 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.437 -5.537 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.487 -7.143 -5.036 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.016 -5.707 -4.128 1.00 0.00 H new ATOM 322 N ARG A 23 9.112 -8.736 -4.842 1.00 0.00 N ATOM 323 CA ARG A 23 10.461 -9.117 -5.355 1.00 0.00 C ATOM 324 C ARG A 23 11.452 -7.969 -5.151 1.00 0.00 C ATOM 325 O ARG A 23 11.692 -7.178 -6.043 1.00 0.00 O ATOM 326 CB ARG A 23 10.257 -9.393 -6.846 1.00 0.00 C ATOM 327 CG ARG A 23 11.413 -10.244 -7.372 1.00 0.00 C ATOM 328 CD ARG A 23 12.488 -9.334 -7.971 1.00 0.00 C ATOM 329 NE ARG A 23 11.812 -8.629 -9.096 1.00 0.00 N ATOM 330 CZ ARG A 23 12.513 -7.927 -9.946 1.00 0.00 C ATOM 331 NH1 ARG A 23 13.809 -7.838 -9.813 1.00 0.00 N ATOM 332 NH2 ARG A 23 11.917 -7.313 -10.930 1.00 0.00 N ATOM 0 H ARG A 23 8.683 -9.409 -4.207 1.00 0.00 H new ATOM 0 HA ARG A 23 10.869 -9.982 -4.833 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.310 -9.909 -7.005 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.204 -8.454 -7.396 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.836 -10.841 -6.564 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.050 -10.942 -8.127 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.864 -8.627 -7.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.343 -9.911 -8.324 1.00 0.00 H new ATOM 0 HE ARG A 23 10.800 -8.695 -9.203 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.277 -8.317 -9.044 1.00 0.00 H new ATOM 0 HH12 ARG A 23 14.353 -7.289 -10.478 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.905 -7.381 -11.035 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.463 -6.765 -11.594 1.00 0.00 H new ATOM 346 N GLY A 24 12.033 -7.871 -3.987 1.00 0.00 N ATOM 347 CA GLY A 24 13.008 -6.775 -3.728 1.00 0.00 C ATOM 348 C GLY A 24 12.385 -5.431 -4.107 1.00 0.00 C ATOM 349 O GLY A 24 13.075 -4.467 -4.369 1.00 0.00 O ATOM 0 H GLY A 24 11.874 -8.504 -3.203 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.294 -6.771 -2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.918 -6.941 -4.305 1.00 0.00 H new ATOM 353 N SER A 25 11.083 -5.360 -4.132 1.00 0.00 N ATOM 354 CA SER A 25 10.411 -4.078 -4.489 1.00 0.00 C ATOM 355 C SER A 25 9.253 -3.816 -3.524 1.00 0.00 C ATOM 356 O SER A 25 9.187 -4.389 -2.455 1.00 0.00 O ATOM 357 CB SER A 25 9.890 -4.282 -5.911 1.00 0.00 C ATOM 358 OG SER A 25 10.799 -5.104 -6.631 1.00 0.00 O ATOM 0 H SER A 25 10.454 -6.135 -3.921 1.00 0.00 H new ATOM 0 HA SER A 25 11.084 -3.223 -4.426 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.904 -4.746 -5.886 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.777 -3.320 -6.411 1.00 0.00 H new ATOM 0 HG SER A 25 10.609 -6.046 -6.440 1.00 0.00 H new ATOM 364 N CYS A 26 8.343 -2.960 -3.888 1.00 0.00 N ATOM 365 CA CYS A 26 7.197 -2.676 -2.979 1.00 0.00 C ATOM 366 C CYS A 26 6.100 -1.906 -3.717 1.00 0.00 C ATOM 367 O CYS A 26 6.331 -0.854 -4.277 1.00 0.00 O ATOM 368 CB CYS A 26 7.783 -1.827 -1.853 1.00 0.00 C ATOM 369 SG CYS A 26 7.356 -2.574 -0.261 1.00 0.00 S ATOM 0 H CYS A 26 8.341 -2.447 -4.769 1.00 0.00 H new ATOM 0 HA CYS A 26 6.738 -3.591 -2.605 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.866 -1.760 -1.958 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.394 -0.810 -1.907 1.00 0.00 H new ATOM 374 N GLN A 27 4.902 -2.424 -3.709 1.00 0.00 N ATOM 375 CA GLN A 27 3.782 -1.726 -4.400 1.00 0.00 C ATOM 376 C GLN A 27 2.693 -1.369 -3.386 1.00 0.00 C ATOM 377 O GLN A 27 2.810 -1.653 -2.209 1.00 0.00 O ATOM 378 CB GLN A 27 3.256 -2.734 -5.421 1.00 0.00 C ATOM 379 CG GLN A 27 4.344 -3.024 -6.458 1.00 0.00 C ATOM 380 CD GLN A 27 4.460 -1.841 -7.421 1.00 0.00 C ATOM 381 OE1 GLN A 27 3.878 -0.799 -7.195 1.00 0.00 O ATOM 382 NE2 GLN A 27 5.192 -1.959 -8.496 1.00 0.00 N ATOM 0 H GLN A 27 4.651 -3.301 -3.253 1.00 0.00 H new ATOM 0 HA GLN A 27 4.097 -0.797 -4.876 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.961 -3.656 -4.920 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.366 -2.340 -5.912 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.298 -3.197 -5.961 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.103 -3.933 -7.009 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.681 -2.834 -8.687 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.275 -1.177 -9.145 1.00 0.00 H new ATOM 391 N CYS A 28 1.633 -0.752 -3.828 1.00 0.00 N ATOM 392 CA CYS A 28 0.542 -0.383 -2.883 1.00 0.00 C ATOM 393 C CYS A 28 -0.804 -0.397 -3.610 1.00 0.00 C ATOM 394 O CYS A 28 -0.869 -0.291 -4.819 1.00 0.00 O ATOM 395 CB CYS A 28 0.888 1.029 -2.409 1.00 0.00 C ATOM 396 SG CYS A 28 2.506 1.007 -1.596 1.00 0.00 S ATOM 0 H CYS A 28 1.475 -0.488 -4.800 1.00 0.00 H new ATOM 0 HA CYS A 28 0.460 -1.079 -2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.903 1.716 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.126 1.390 -1.718 1.00 0.00 H new ATOM 401 N ARG A 29 -1.882 -0.536 -2.886 1.00 0.00 N ATOM 402 CA ARG A 29 -3.217 -0.564 -3.546 1.00 0.00 C ATOM 403 C ARG A 29 -4.204 0.333 -2.796 1.00 0.00 C ATOM 404 O ARG A 29 -4.042 0.609 -1.624 1.00 0.00 O ATOM 405 CB ARG A 29 -3.657 -2.026 -3.473 1.00 0.00 C ATOM 406 CG ARG A 29 -2.626 -2.905 -4.180 1.00 0.00 C ATOM 407 CD ARG A 29 -2.710 -2.676 -5.691 1.00 0.00 C ATOM 408 NE ARG A 29 -3.405 -3.881 -6.222 1.00 0.00 N ATOM 409 CZ ARG A 29 -3.773 -3.927 -7.475 1.00 0.00 C ATOM 410 NH1 ARG A 29 -3.536 -2.916 -8.267 1.00 0.00 N ATOM 411 NH2 ARG A 29 -4.383 -4.986 -7.934 1.00 0.00 N ATOM 0 H ARG A 29 -1.895 -0.631 -1.871 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.179 -0.197 -4.572 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.761 -2.334 -2.433 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.634 -2.146 -3.940 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.624 -2.669 -3.821 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.808 -3.955 -3.950 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.264 -1.766 -5.923 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.718 -2.566 -6.130 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.594 -4.672 -5.607 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.062 -2.087 -7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.825 -2.955 -9.245 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.571 -5.775 -7.315 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.671 -5.025 -8.912 1.00 0.00 H new ATOM 425 N ARG A 30 -5.228 0.788 -3.464 1.00 0.00 N ATOM 426 CA ARG A 30 -6.229 1.666 -2.793 1.00 0.00 C ATOM 427 C ARG A 30 -7.575 0.947 -2.691 1.00 0.00 C ATOM 428 O ARG A 30 -7.752 -0.136 -3.214 1.00 0.00 O ATOM 429 CB ARG A 30 -6.344 2.895 -3.696 1.00 0.00 C ATOM 430 CG ARG A 30 -6.491 4.150 -2.833 1.00 0.00 C ATOM 431 CD ARG A 30 -7.698 4.961 -3.313 1.00 0.00 C ATOM 432 NE ARG A 30 -7.359 6.377 -3.001 1.00 0.00 N ATOM 433 CZ ARG A 30 -6.518 7.033 -3.757 1.00 0.00 C ATOM 434 NH1 ARG A 30 -5.967 6.447 -4.787 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.227 8.274 -3.480 1.00 0.00 N ATOM 0 H ARG A 30 -5.415 0.590 -4.447 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.933 1.932 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.461 2.978 -4.330 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.204 2.794 -4.359 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.619 3.872 -1.787 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.586 4.754 -2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.868 4.822 -4.381 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.610 4.652 -2.802 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.784 6.836 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.193 5.476 -5.002 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -5.311 6.961 -5.375 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.655 8.731 -2.675 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.571 8.788 -4.069 1.00 0.00 H new ATOM 449 N THR A 31 -8.527 1.538 -2.025 1.00 0.00 N ATOM 450 CA THR A 31 -9.862 0.884 -1.894 1.00 0.00 C ATOM 451 C THR A 31 -10.686 1.106 -3.163 1.00 0.00 C ATOM 452 O THR A 31 -10.677 0.298 -4.071 1.00 0.00 O ATOM 453 CB THR A 31 -10.526 1.566 -0.695 1.00 0.00 C ATOM 454 OG1 THR A 31 -9.824 2.761 -0.381 1.00 0.00 O ATOM 455 CG2 THR A 31 -10.496 0.623 0.510 1.00 0.00 C ATOM 0 H THR A 31 -8.440 2.445 -1.566 1.00 0.00 H new ATOM 0 HA THR A 31 -9.780 -0.194 -1.753 1.00 0.00 H new ATOM 0 HB THR A 31 -11.560 1.807 -0.941 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.139 2.570 0.293 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.969 1.108 1.364 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.036 -0.293 0.269 1.00 0.00 H new ATOM 0 HG23 THR A 31 -9.462 0.381 0.757 1.00 0.00 H new ATOM 463 N SER A 32 -11.398 2.196 -3.234 1.00 0.00 N ATOM 464 CA SER A 32 -12.224 2.470 -4.446 1.00 0.00 C ATOM 465 C SER A 32 -12.010 3.910 -4.918 1.00 0.00 C ATOM 466 O SER A 32 -12.950 4.644 -5.149 1.00 0.00 O ATOM 467 CB SER A 32 -13.668 2.263 -3.994 1.00 0.00 C ATOM 468 OG SER A 32 -14.517 2.230 -5.135 1.00 0.00 O ATOM 0 H SER A 32 -11.445 2.909 -2.506 1.00 0.00 H new ATOM 0 HA SER A 32 -11.961 1.821 -5.281 1.00 0.00 H new ATOM 0 HB2 SER A 32 -13.756 1.332 -3.434 1.00 0.00 H new ATOM 0 HB3 SER A 32 -13.971 3.068 -3.324 1.00 0.00 H new ATOM 0 HG SER A 32 -14.401 3.054 -5.653 1.00 0.00 H new ATOM 474 N GLY A 33 -10.780 4.319 -5.064 1.00 0.00 N ATOM 475 CA GLY A 33 -10.507 5.711 -5.520 1.00 0.00 C ATOM 476 C GLY A 33 -10.756 6.685 -4.368 1.00 0.00 C ATOM 477 O GLY A 33 -11.048 6.222 -3.278 1.00 0.00 O ATOM 478 OXT GLY A 33 -10.650 7.880 -4.595 1.00 0.00 O ATOM 0 H GLY A 33 -9.952 3.750 -4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -9.477 5.796 -5.865 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -11.148 5.960 -6.365 1.00 0.00 H new TER 482 GLY A 33