USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 NoAdj-H: A 1 SER H1 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD NoAdj-H: A 1 SER H2 : A 1 SER N : A 34 GLY C :(NH2R) USER MOD Single : A 1 SER N :NH3+ -142:sc= 0.51 (180deg=-0.0208) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.245 K(o=0.25,f=-3.1!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.690 0.436 -1.455 1.00 0.00 N ATOM 2 CA SER A 1 3.198 1.716 -1.989 1.00 0.00 C ATOM 3 C SER A 1 2.862 1.631 -3.485 1.00 0.00 C ATOM 4 O SER A 1 3.614 1.034 -4.265 1.00 0.00 O ATOM 5 CB SER A 1 4.232 2.823 -1.740 1.00 0.00 C ATOM 6 OG SER A 1 5.502 2.498 -2.284 1.00 0.00 O ATOM 0 H3 SER A 1 3.317 0.294 -0.494 1.00 0.00 H new ATOM 0 HA SER A 1 2.274 1.955 -1.463 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.877 3.755 -2.179 1.00 0.00 H new ATOM 0 HB3 SER A 1 4.330 2.993 -0.668 1.00 0.00 H new ATOM 0 HG SER A 1 6.131 3.228 -2.106 1.00 0.00 H new ATOM 12 N GLY A 2 1.758 2.262 -3.898 1.00 0.00 N ATOM 13 CA GLY A 2 1.380 2.442 -5.306 1.00 0.00 C ATOM 14 C GLY A 2 1.872 3.776 -5.886 1.00 0.00 C ATOM 15 O GLY A 2 2.469 4.600 -5.187 1.00 0.00 O ATOM 0 H GLY A 2 1.086 2.672 -3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.789 1.621 -5.895 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.295 2.389 -5.396 1.00 0.00 H new ATOM 19 N SER A 3 1.618 3.999 -7.180 1.00 0.00 N ATOM 20 CA SER A 3 2.067 5.182 -7.940 1.00 0.00 C ATOM 21 C SER A 3 1.508 6.526 -7.435 1.00 0.00 C ATOM 22 O SER A 3 2.086 7.580 -7.707 1.00 0.00 O ATOM 23 CB SER A 3 1.723 5.006 -9.424 1.00 0.00 C ATOM 24 OG SER A 3 0.329 4.787 -9.602 1.00 0.00 O ATOM 0 H SER A 3 1.079 3.346 -7.748 1.00 0.00 H new ATOM 0 HA SER A 3 3.145 5.235 -7.789 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.029 5.892 -9.979 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.282 4.164 -9.833 1.00 0.00 H new ATOM 0 HG SER A 3 0.134 4.679 -10.556 1.00 0.00 H new ATOM 30 N ASP A 4 0.424 6.504 -6.656 1.00 0.00 N ATOM 31 CA ASP A 4 -0.156 7.660 -5.957 1.00 0.00 C ATOM 32 C ASP A 4 0.721 8.217 -4.811 1.00 0.00 C ATOM 33 O ASP A 4 0.560 9.380 -4.425 1.00 0.00 O ATOM 34 CB ASP A 4 -1.540 7.264 -5.421 1.00 0.00 C ATOM 35 CG ASP A 4 -1.451 6.130 -4.387 1.00 0.00 C ATOM 36 OD1 ASP A 4 -1.277 6.431 -3.183 1.00 0.00 O ATOM 37 OD2 ASP A 4 -1.528 4.945 -4.789 1.00 0.00 O ATOM 0 H ASP A 4 -0.098 5.644 -6.486 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.228 8.469 -6.684 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.016 8.133 -4.967 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.174 6.950 -6.250 1.00 0.00 H new ATOM 42 N GLY A 5 1.666 7.429 -4.280 1.00 0.00 N ATOM 43 CA GLY A 5 2.623 7.847 -3.245 1.00 0.00 C ATOM 44 C GLY A 5 2.035 8.135 -1.851 1.00 0.00 C ATOM 45 O GLY A 5 2.712 8.763 -1.032 1.00 0.00 O ATOM 0 H GLY A 5 1.790 6.458 -4.566 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.379 7.069 -3.144 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.134 8.745 -3.593 1.00 0.00 H new ATOM 49 N GLY A 6 0.798 7.713 -1.566 1.00 0.00 N ATOM 50 CA GLY A 6 0.101 7.918 -0.288 1.00 0.00 C ATOM 51 C GLY A 6 0.644 7.089 0.889 1.00 0.00 C ATOM 52 O GLY A 6 1.628 6.354 0.765 1.00 0.00 O ATOM 0 H GLY A 6 0.233 7.200 -2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.158 8.974 -0.026 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.954 7.680 -0.424 1.00 0.00 H new ATOM 56 N VAL A 7 -0.010 7.218 2.050 1.00 0.00 N ATOM 57 CA VAL A 7 0.350 6.566 3.328 1.00 0.00 C ATOM 58 C VAL A 7 0.348 5.033 3.218 1.00 0.00 C ATOM 59 O VAL A 7 -0.699 4.384 3.282 1.00 0.00 O ATOM 60 CB VAL A 7 -0.563 7.030 4.488 1.00 0.00 C ATOM 61 CG1 VAL A 7 -0.124 6.433 5.833 1.00 0.00 C ATOM 62 CG2 VAL A 7 -0.532 8.558 4.646 1.00 0.00 C ATOM 0 H VAL A 7 -0.841 7.803 2.134 1.00 0.00 H new ATOM 0 HA VAL A 7 1.369 6.879 3.555 1.00 0.00 H new ATOM 0 HB VAL A 7 -1.566 6.688 4.232 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -0.790 6.783 6.621 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.166 5.345 5.779 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.896 6.746 6.055 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.183 8.852 5.469 1.00 0.00 H new ATOM 0 HG22 VAL A 7 0.487 8.881 4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.878 9.026 3.724 1.00 0.00 H new ATOM 72 N CYS A 8 1.539 4.452 3.076 1.00 0.00 N ATOM 73 CA CYS A 8 1.788 3.015 3.105 1.00 0.00 C ATOM 74 C CYS A 8 3.049 2.703 3.944 1.00 0.00 C ATOM 75 O CYS A 8 4.143 3.130 3.564 1.00 0.00 O ATOM 76 CB CYS A 8 1.907 2.481 1.671 1.00 0.00 C ATOM 77 SG CYS A 8 2.192 0.694 1.614 1.00 0.00 S ATOM 0 H CYS A 8 2.391 4.994 2.932 1.00 0.00 H new ATOM 0 HA CYS A 8 0.949 2.509 3.583 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.995 2.717 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.725 2.992 1.164 1.00 0.00 H new ATOM 82 N PRO A 9 2.938 1.973 5.077 1.00 0.00 N ATOM 83 CA PRO A 9 4.077 1.635 5.945 1.00 0.00 C ATOM 84 C PRO A 9 5.041 0.570 5.372 1.00 0.00 C ATOM 85 O PRO A 9 6.109 0.355 5.949 1.00 0.00 O ATOM 86 CB PRO A 9 3.451 1.182 7.270 1.00 0.00 C ATOM 87 CG PRO A 9 2.089 0.631 6.856 1.00 0.00 C ATOM 88 CD PRO A 9 1.692 1.538 5.697 1.00 0.00 C ATOM 0 HA PRO A 9 4.723 2.506 6.057 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.058 0.422 7.761 1.00 0.00 H new ATOM 0 HB3 PRO A 9 3.352 2.011 7.970 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.152 -0.413 6.549 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.368 0.680 7.672 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.066 1.004 4.981 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.114 2.392 6.051 1.00 0.00 H new ATOM 96 N LYS A 10 4.703 -0.072 4.241 1.00 0.00 N ATOM 97 CA LYS A 10 5.527 -1.052 3.489 1.00 0.00 C ATOM 98 C LYS A 10 6.128 -2.169 4.361 1.00 0.00 C ATOM 99 O LYS A 10 7.302 -2.532 4.244 1.00 0.00 O ATOM 100 CB LYS A 10 6.593 -0.310 2.654 1.00 0.00 C ATOM 101 CG LYS A 10 5.996 0.628 1.592 1.00 0.00 C ATOM 102 CD LYS A 10 7.074 1.431 0.851 1.00 0.00 C ATOM 103 CE LYS A 10 7.697 2.511 1.744 1.00 0.00 C ATOM 104 NZ LYS A 10 8.675 3.339 0.994 1.00 0.00 N ATOM 0 H LYS A 10 3.798 0.083 3.797 1.00 0.00 H new ATOM 0 HA LYS A 10 4.857 -1.581 2.811 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.229 0.270 3.323 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.233 -1.043 2.162 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.424 0.042 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.298 1.316 2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.854 0.755 0.501 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.637 1.898 -0.032 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.911 3.150 2.147 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.192 2.041 2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.078 4.059 1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.437 2.732 0.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.196 3.806 0.198 1.00 0.00 H new ATOM 118 N ILE A 11 5.292 -2.728 5.234 1.00 0.00 N ATOM 119 CA ILE A 11 5.597 -3.882 6.087 1.00 0.00 C ATOM 120 C ILE A 11 5.485 -5.205 5.310 1.00 0.00 C ATOM 121 O ILE A 11 4.814 -5.302 4.278 1.00 0.00 O ATOM 122 CB ILE A 11 4.740 -3.863 7.381 1.00 0.00 C ATOM 123 CG1 ILE A 11 3.270 -3.397 7.251 1.00 0.00 C ATOM 124 CG2 ILE A 11 5.428 -2.935 8.397 1.00 0.00 C ATOM 125 CD1 ILE A 11 2.387 -4.264 6.349 1.00 0.00 C ATOM 0 H ILE A 11 4.345 -2.377 5.374 1.00 0.00 H new ATOM 0 HA ILE A 11 6.637 -3.806 6.403 1.00 0.00 H new ATOM 0 HB ILE A 11 4.682 -4.909 7.683 1.00 0.00 H new ATOM 0 HG12 ILE A 11 2.826 -3.367 8.246 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.262 -2.377 6.868 1.00 0.00 H new ATOM 0 HG21 ILE A 11 4.843 -2.905 9.316 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.428 -3.311 8.615 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.501 -1.930 7.981 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.378 -3.853 6.325 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.798 -4.275 5.340 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.356 -5.281 6.740 1.00 0.00 H new ATOM 137 N LEU A 12 6.167 -6.240 5.808 1.00 0.00 N ATOM 138 CA LEU A 12 6.305 -7.562 5.170 1.00 0.00 C ATOM 139 C LEU A 12 5.065 -8.451 5.393 1.00 0.00 C ATOM 140 O LEU A 12 5.125 -9.513 6.019 1.00 0.00 O ATOM 141 CB LEU A 12 7.613 -8.240 5.631 1.00 0.00 C ATOM 142 CG LEU A 12 8.906 -7.474 5.290 1.00 0.00 C ATOM 143 CD1 LEU A 12 10.111 -8.230 5.848 1.00 0.00 C ATOM 144 CD2 LEU A 12 9.111 -7.305 3.783 1.00 0.00 C ATOM 0 H LEU A 12 6.658 -6.183 6.700 1.00 0.00 H new ATOM 0 HA LEU A 12 6.367 -7.415 4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.568 -8.382 6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.668 -9.231 5.181 1.00 0.00 H new ATOM 0 HG LEU A 12 8.812 -6.484 5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.025 -7.687 5.606 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.016 -8.317 6.930 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.152 -9.225 5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.036 -6.759 3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 12 9.170 -8.286 3.312 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.273 -6.750 3.362 1.00 0.00 H new ATOM 156 N LYS A 13 3.929 -8.010 4.846 1.00 0.00 N ATOM 157 CA LYS A 13 2.623 -8.680 4.863 1.00 0.00 C ATOM 158 C LYS A 13 2.282 -9.204 3.469 1.00 0.00 C ATOM 159 O LYS A 13 2.013 -8.418 2.556 1.00 0.00 O ATOM 160 CB LYS A 13 1.588 -7.688 5.412 1.00 0.00 C ATOM 161 CG LYS A 13 0.172 -8.260 5.541 1.00 0.00 C ATOM 162 CD LYS A 13 -0.737 -7.199 6.183 1.00 0.00 C ATOM 163 CE LYS A 13 -2.172 -7.696 6.388 1.00 0.00 C ATOM 164 NZ LYS A 13 -2.277 -8.724 7.460 1.00 0.00 N ATOM 0 H LYS A 13 3.893 -7.120 4.348 1.00 0.00 H new ATOM 0 HA LYS A 13 2.632 -9.554 5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.918 -7.342 6.391 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.557 -6.815 4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -0.212 -8.542 4.560 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.185 -9.164 6.150 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.319 -6.902 7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -0.751 -6.309 5.553 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.813 -6.850 6.637 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.545 -8.113 5.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.268 -9.025 7.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.688 -9.545 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.948 -8.321 8.361 1.00 0.00 H new ATOM 178 N LYS A 14 2.351 -10.526 3.284 1.00 0.00 N ATOM 179 CA LYS A 14 1.924 -11.198 2.053 1.00 0.00 C ATOM 180 C LYS A 14 0.416 -11.018 1.851 1.00 0.00 C ATOM 181 O LYS A 14 -0.348 -10.978 2.819 1.00 0.00 O ATOM 182 CB LYS A 14 2.343 -12.680 2.053 1.00 0.00 C ATOM 183 CG LYS A 14 1.701 -13.540 3.155 1.00 0.00 C ATOM 184 CD LYS A 14 2.243 -14.973 3.109 1.00 0.00 C ATOM 185 CE LYS A 14 1.602 -15.820 4.212 1.00 0.00 C ATOM 186 NZ LYS A 14 2.111 -17.217 4.195 1.00 0.00 N ATOM 0 H LYS A 14 2.709 -11.167 3.993 1.00 0.00 H new ATOM 0 HA LYS A 14 2.428 -10.735 1.205 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.092 -13.112 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.427 -12.735 2.156 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.905 -13.100 4.131 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.618 -13.551 3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.036 -15.416 2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.326 -14.963 3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.807 -15.369 5.183 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.519 -15.825 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.656 -17.762 4.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.893 -17.655 3.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.141 -17.213 4.341 1.00 0.00 H new ATOM 200 N CYS A 15 -0.007 -10.906 0.599 1.00 0.00 N ATOM 201 CA CYS A 15 -1.398 -10.598 0.228 1.00 0.00 C ATOM 202 C CYS A 15 -1.914 -11.350 -1.012 1.00 0.00 C ATOM 203 O CYS A 15 -1.157 -11.955 -1.775 1.00 0.00 O ATOM 204 CB CYS A 15 -1.510 -9.079 0.036 1.00 0.00 C ATOM 205 SG CYS A 15 -0.336 -8.408 -1.172 1.00 0.00 S ATOM 0 H CYS A 15 0.609 -11.027 -0.205 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.039 -10.946 1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.524 -8.836 -0.282 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.351 -8.588 0.996 1.00 0.00 H new ATOM 210 N ARG A 16 -3.237 -11.272 -1.211 1.00 0.00 N ATOM 211 CA ARG A 16 -4.012 -11.836 -2.330 1.00 0.00 C ATOM 212 C ARG A 16 -4.683 -10.743 -3.174 1.00 0.00 C ATOM 213 O ARG A 16 -4.921 -10.942 -4.367 1.00 0.00 O ATOM 214 CB ARG A 16 -5.113 -12.756 -1.764 1.00 0.00 C ATOM 215 CG ARG A 16 -4.620 -13.849 -0.795 1.00 0.00 C ATOM 216 CD ARG A 16 -5.765 -14.370 0.082 1.00 0.00 C ATOM 217 NE ARG A 16 -6.252 -13.339 1.023 1.00 0.00 N ATOM 218 CZ ARG A 16 -7.214 -13.478 1.917 1.00 0.00 C ATOM 219 NH1 ARG A 16 -7.856 -14.602 2.077 1.00 0.00 N ATOM 220 NH2 ARG A 16 -7.560 -12.483 2.677 1.00 0.00 N ATOM 0 H ARG A 16 -3.837 -10.779 -0.550 1.00 0.00 H new ATOM 0 HA ARG A 16 -3.321 -12.387 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -5.849 -12.140 -1.248 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.627 -13.236 -2.597 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -4.189 -14.674 -1.362 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.828 -13.448 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -6.587 -14.700 -0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.426 -15.241 0.642 1.00 0.00 H new ATOM 0 HE ARG A 16 -5.798 -12.427 0.977 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.620 -15.410 1.501 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -8.594 -14.673 2.778 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -7.087 -11.584 2.586 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.304 -12.601 3.364 1.00 0.00 H new ATOM 234 N ARG A 17 -5.000 -9.601 -2.547 1.00 0.00 N ATOM 235 CA ARG A 17 -5.703 -8.431 -3.107 1.00 0.00 C ATOM 236 C ARG A 17 -5.269 -7.158 -2.379 1.00 0.00 C ATOM 237 O ARG A 17 -4.596 -7.213 -1.356 1.00 0.00 O ATOM 238 CB ARG A 17 -7.224 -8.640 -2.952 1.00 0.00 C ATOM 239 CG ARG A 17 -8.087 -7.870 -3.963 1.00 0.00 C ATOM 240 CD ARG A 17 -9.557 -8.291 -3.842 1.00 0.00 C ATOM 241 NE ARG A 17 -10.414 -7.533 -4.775 1.00 0.00 N ATOM 242 CZ ARG A 17 -11.730 -7.583 -4.862 1.00 0.00 C ATOM 243 NH1 ARG A 17 -12.449 -8.355 -4.095 1.00 0.00 N ATOM 244 NH2 ARG A 17 -12.363 -6.853 -5.737 1.00 0.00 N ATOM 0 H ARG A 17 -4.756 -9.458 -1.567 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.454 -8.325 -4.163 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.442 -9.704 -3.046 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.517 -8.342 -1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.994 -6.798 -3.788 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -7.730 -8.060 -4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -9.649 -9.358 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -9.900 -8.131 -2.820 1.00 0.00 H new ATOM 0 HE ARG A 17 -9.938 -6.903 -5.421 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -11.996 -8.947 -3.399 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.464 -8.367 -4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.841 -6.237 -6.361 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.380 -6.897 -5.798 1.00 0.00 H new ATOM 258 N ASP A 18 -5.707 -6.007 -2.865 1.00 0.00 N ATOM 259 CA ASP A 18 -5.379 -4.698 -2.275 1.00 0.00 C ATOM 260 C ASP A 18 -6.076 -4.470 -0.917 1.00 0.00 C ATOM 261 O ASP A 18 -5.554 -3.757 -0.059 1.00 0.00 O ATOM 262 CB ASP A 18 -5.745 -3.574 -3.253 1.00 0.00 C ATOM 263 CG ASP A 18 -5.078 -3.754 -4.625 1.00 0.00 C ATOM 264 OD1 ASP A 18 -3.833 -3.878 -4.670 1.00 0.00 O ATOM 265 OD2 ASP A 18 -5.799 -3.782 -5.651 1.00 0.00 O ATOM 0 H ASP A 18 -6.307 -5.944 -3.688 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.305 -4.688 -2.089 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -6.827 -3.543 -3.379 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -5.446 -2.615 -2.829 1.00 0.00 H new ATOM 270 N SER A 19 -7.223 -5.121 -0.694 1.00 0.00 N ATOM 271 CA SER A 19 -7.978 -5.119 0.568 1.00 0.00 C ATOM 272 C SER A 19 -7.272 -5.858 1.716 1.00 0.00 C ATOM 273 O SER A 19 -7.606 -5.642 2.884 1.00 0.00 O ATOM 274 CB SER A 19 -9.368 -5.724 0.339 1.00 0.00 C ATOM 275 OG SER A 19 -9.273 -7.016 -0.246 1.00 0.00 O ATOM 0 H SER A 19 -7.670 -5.687 -1.415 1.00 0.00 H new ATOM 0 HA SER A 19 -8.057 -4.077 0.878 1.00 0.00 H new ATOM 0 HB2 SER A 19 -9.901 -5.789 1.288 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.951 -5.070 -0.309 1.00 0.00 H new ATOM 0 HG SER A 19 -10.172 -7.381 -0.380 1.00 0.00 H new ATOM 281 N ASP A 20 -6.261 -6.683 1.417 1.00 0.00 N ATOM 282 CA ASP A 20 -5.363 -7.280 2.422 1.00 0.00 C ATOM 283 C ASP A 20 -4.356 -6.270 3.013 1.00 0.00 C ATOM 284 O ASP A 20 -3.717 -6.577 4.022 1.00 0.00 O ATOM 285 CB ASP A 20 -4.594 -8.468 1.805 1.00 0.00 C ATOM 286 CG ASP A 20 -5.392 -9.775 1.719 1.00 0.00 C ATOM 287 OD1 ASP A 20 -6.288 -10.027 2.558 1.00 0.00 O ATOM 288 OD2 ASP A 20 -5.077 -10.604 0.833 1.00 0.00 O ATOM 0 H ASP A 20 -6.038 -6.960 0.461 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.997 -7.620 3.241 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.269 -8.191 0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.694 -8.646 2.394 1.00 0.00 H new ATOM 293 N CYS A 21 -4.208 -5.075 2.428 1.00 0.00 N ATOM 294 CA CYS A 21 -3.133 -4.128 2.749 1.00 0.00 C ATOM 295 C CYS A 21 -3.601 -2.827 3.453 1.00 0.00 C ATOM 296 O CYS A 21 -4.775 -2.453 3.340 1.00 0.00 O ATOM 297 CB CYS A 21 -2.371 -3.832 1.451 1.00 0.00 C ATOM 298 SG CYS A 21 -1.643 -5.291 0.661 1.00 0.00 S ATOM 0 H CYS A 21 -4.843 -4.733 1.706 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.483 -4.596 3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.051 -3.353 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.578 -3.116 1.665 1.00 0.00 H new ATOM 303 N PRO A 22 -2.699 -2.118 4.174 1.00 0.00 N ATOM 304 CA PRO A 22 -2.988 -0.832 4.832 1.00 0.00 C ATOM 305 C PRO A 22 -3.442 0.309 3.898 1.00 0.00 C ATOM 306 O PRO A 22 -3.253 0.250 2.683 1.00 0.00 O ATOM 307 CB PRO A 22 -1.691 -0.429 5.545 1.00 0.00 C ATOM 308 CG PRO A 22 -0.953 -1.743 5.756 1.00 0.00 C ATOM 309 CD PRO A 22 -1.358 -2.569 4.540 1.00 0.00 C ATOM 0 HA PRO A 22 -3.837 -0.979 5.499 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.104 0.264 4.942 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.896 0.068 6.493 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.126 -1.596 5.802 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.249 -2.226 6.687 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -0.659 -2.421 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -1.355 -3.634 4.773 1.00 0.00 H new ATOM 317 N GLY A 23 -3.959 1.384 4.511 1.00 0.00 N ATOM 318 CA GLY A 23 -4.451 2.658 3.949 1.00 0.00 C ATOM 319 C GLY A 23 -4.344 2.855 2.431 1.00 0.00 C ATOM 320 O GLY A 23 -5.304 2.588 1.703 1.00 0.00 O ATOM 0 H GLY A 23 -4.055 1.385 5.527 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.499 2.766 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.907 3.470 4.432 1.00 0.00 H new ATOM 324 N ALA A 24 -3.192 3.343 1.958 1.00 0.00 N ATOM 325 CA ALA A 24 -2.913 3.639 0.547 1.00 0.00 C ATOM 326 C ALA A 24 -1.934 2.639 -0.111 1.00 0.00 C ATOM 327 O ALA A 24 -1.457 2.873 -1.225 1.00 0.00 O ATOM 328 CB ALA A 24 -2.425 5.087 0.442 1.00 0.00 C ATOM 0 H ALA A 24 -2.401 3.550 2.567 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.837 3.521 -0.019 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -2.213 5.325 -0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -3.197 5.759 0.818 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.518 5.209 1.034 1.00 0.00 H new ATOM 334 N CYS A 25 -1.616 1.523 0.555 1.00 0.00 N ATOM 335 CA CYS A 25 -0.887 0.418 -0.057 1.00 0.00 C ATOM 336 C CYS A 25 -1.720 -0.280 -1.152 1.00 0.00 C ATOM 337 O CYS A 25 -2.944 -0.142 -1.243 1.00 0.00 O ATOM 338 CB CYS A 25 -0.505 -0.618 1.011 1.00 0.00 C ATOM 339 SG CYS A 25 0.500 -0.085 2.420 1.00 0.00 S ATOM 0 H CYS A 25 -1.859 1.365 1.533 1.00 0.00 H new ATOM 0 HA CYS A 25 0.009 0.836 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.429 -1.042 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.029 -1.426 0.511 1.00 0.00 H new ATOM 344 N ILE A 26 -1.038 -1.111 -1.931 1.00 0.00 N ATOM 345 CA ILE A 26 -1.564 -2.070 -2.909 1.00 0.00 C ATOM 346 C ILE A 26 -0.868 -3.423 -2.716 1.00 0.00 C ATOM 347 O ILE A 26 0.211 -3.496 -2.121 1.00 0.00 O ATOM 348 CB ILE A 26 -1.361 -1.553 -4.355 1.00 0.00 C ATOM 349 CG1 ILE A 26 0.088 -1.085 -4.615 1.00 0.00 C ATOM 350 CG2 ILE A 26 -2.359 -0.425 -4.667 1.00 0.00 C ATOM 351 CD1 ILE A 26 0.495 -1.159 -6.091 1.00 0.00 C ATOM 0 H ILE A 26 -0.019 -1.138 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.636 -2.189 -2.749 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.550 -2.391 -5.026 1.00 0.00 H new ATOM 0 HG12 ILE A 26 0.199 -0.058 -4.266 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.771 -1.697 -4.026 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.203 -0.073 -5.687 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.377 -0.801 -4.565 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.205 0.400 -3.971 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.524 -0.816 -6.202 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.416 -2.189 -6.439 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.165 -0.525 -6.683 1.00 0.00 H new ATOM 363 N CYS A 27 -1.455 -4.497 -3.238 1.00 0.00 N ATOM 364 CA CYS A 27 -0.822 -5.810 -3.315 1.00 0.00 C ATOM 365 C CYS A 27 0.003 -5.910 -4.604 1.00 0.00 C ATOM 366 O CYS A 27 -0.541 -6.066 -5.704 1.00 0.00 O ATOM 367 CB CYS A 27 -1.894 -6.891 -3.207 1.00 0.00 C ATOM 368 SG CYS A 27 -1.238 -8.561 -2.987 1.00 0.00 S ATOM 0 H CYS A 27 -2.398 -4.479 -3.625 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.130 -5.956 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.549 -6.656 -2.368 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.509 -6.869 -4.107 1.00 0.00 H new ATOM 373 N ARG A 28 1.319 -5.717 -4.476 1.00 0.00 N ATOM 374 CA ARG A 28 2.263 -5.575 -5.595 1.00 0.00 C ATOM 375 C ARG A 28 2.592 -6.930 -6.242 1.00 0.00 C ATOM 376 O ARG A 28 2.176 -7.992 -5.773 1.00 0.00 O ATOM 377 CB ARG A 28 3.514 -4.802 -5.123 1.00 0.00 C ATOM 378 CG ARG A 28 3.105 -3.458 -4.494 1.00 0.00 C ATOM 379 CD ARG A 28 4.140 -2.338 -4.609 1.00 0.00 C ATOM 380 NE ARG A 28 5.389 -2.620 -3.877 1.00 0.00 N ATOM 381 CZ ARG A 28 6.257 -1.725 -3.437 1.00 0.00 C ATOM 382 NH1 ARG A 28 6.052 -0.442 -3.547 1.00 0.00 N ATOM 383 NH2 ARG A 28 7.354 -2.106 -2.852 1.00 0.00 N ATOM 0 H ARG A 28 1.773 -5.653 -3.565 1.00 0.00 H new ATOM 0 HA ARG A 28 1.794 -4.990 -6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.066 -5.398 -4.396 1.00 0.00 H new ATOM 0 HB3 ARG A 28 4.182 -4.628 -5.966 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.179 -3.124 -4.962 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.887 -3.621 -3.439 1.00 0.00 H new ATOM 0 HD2 ARG A 28 4.373 -2.175 -5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 28 3.707 -1.412 -4.231 1.00 0.00 H new ATOM 0 HE ARG A 28 5.604 -3.600 -3.692 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.198 -0.098 -3.985 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.746 0.217 -3.195 1.00 0.00 H new ATOM 0 HH21 ARG A 28 7.549 -3.100 -2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.020 -1.411 -2.515 1.00 0.00 H new ATOM 397 N GLY A 29 3.354 -6.895 -7.336 1.00 0.00 N ATOM 398 CA GLY A 29 3.643 -8.053 -8.199 1.00 0.00 C ATOM 399 C GLY A 29 4.525 -9.126 -7.548 1.00 0.00 C ATOM 400 O GLY A 29 4.567 -10.267 -8.011 1.00 0.00 O ATOM 0 H GLY A 29 3.802 -6.038 -7.660 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.700 -8.509 -8.501 1.00 0.00 H new ATOM 0 HA3 GLY A 29 4.132 -7.700 -9.107 1.00 0.00 H new ATOM 404 N ASN A 30 5.195 -8.776 -6.448 1.00 0.00 N ATOM 405 CA ASN A 30 5.928 -9.692 -5.567 1.00 0.00 C ATOM 406 C ASN A 30 5.024 -10.538 -4.634 1.00 0.00 C ATOM 407 O ASN A 30 5.524 -11.445 -3.964 1.00 0.00 O ATOM 408 CB ASN A 30 6.972 -8.882 -4.769 1.00 0.00 C ATOM 409 CG ASN A 30 6.389 -7.940 -3.724 1.00 0.00 C ATOM 410 OD1 ASN A 30 5.201 -7.660 -3.676 1.00 0.00 O ATOM 411 ND2 ASN A 30 7.217 -7.410 -2.852 1.00 0.00 N ATOM 0 H ASN A 30 5.245 -7.807 -6.133 1.00 0.00 H new ATOM 0 HA ASN A 30 6.424 -10.428 -6.199 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.649 -9.578 -4.273 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.571 -8.299 -5.469 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.867 -6.769 -2.140 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.210 -7.640 -2.887 1.00 0.00 H new ATOM 418 N GLY A 31 3.713 -10.266 -4.578 1.00 0.00 N ATOM 419 CA GLY A 31 2.744 -10.963 -3.719 1.00 0.00 C ATOM 420 C GLY A 31 2.620 -10.399 -2.296 1.00 0.00 C ATOM 421 O GLY A 31 2.083 -11.072 -1.415 1.00 0.00 O ATOM 0 H GLY A 31 3.285 -9.534 -5.145 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.765 -10.925 -4.196 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.027 -12.014 -3.655 1.00 0.00 H new ATOM 425 N TYR A 32 3.126 -9.188 -2.048 1.00 0.00 N ATOM 426 CA TYR A 32 3.135 -8.510 -0.746 1.00 0.00 C ATOM 427 C TYR A 32 2.627 -7.061 -0.844 1.00 0.00 C ATOM 428 O TYR A 32 2.597 -6.450 -1.916 1.00 0.00 O ATOM 429 CB TYR A 32 4.562 -8.529 -0.179 1.00 0.00 C ATOM 430 CG TYR A 32 5.044 -9.818 0.465 1.00 0.00 C ATOM 431 CD1 TYR A 32 5.429 -10.920 -0.320 1.00 0.00 C ATOM 432 CD2 TYR A 32 5.192 -9.878 1.862 1.00 0.00 C ATOM 433 CE1 TYR A 32 5.951 -12.076 0.290 1.00 0.00 C ATOM 434 CE2 TYR A 32 5.734 -11.020 2.483 1.00 0.00 C ATOM 435 CZ TYR A 32 6.115 -12.127 1.693 1.00 0.00 C ATOM 436 OH TYR A 32 6.634 -13.245 2.272 1.00 0.00 O ATOM 0 H TYR A 32 3.560 -8.627 -2.781 1.00 0.00 H new ATOM 0 HA TYR A 32 2.457 -9.045 -0.081 1.00 0.00 H new ATOM 0 HB2 TYR A 32 5.249 -8.280 -0.988 1.00 0.00 H new ATOM 0 HB3 TYR A 32 4.640 -7.733 0.562 1.00 0.00 H new ATOM 0 HD1 TYR A 32 5.324 -10.879 -1.394 1.00 0.00 H new ATOM 0 HD2 TYR A 32 4.886 -9.037 2.467 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.227 -12.927 -0.316 1.00 0.00 H new ATOM 0 HE2 TYR A 32 5.857 -11.049 3.556 1.00 0.00 H new ATOM 0 HH TYR A 32 6.682 -13.118 3.243 1.00 0.00 H new ATOM 446 N CYS A 33 2.228 -6.500 0.299 1.00 0.00 N ATOM 447 CA CYS A 33 1.776 -5.115 0.413 1.00 0.00 C ATOM 448 C CYS A 33 2.922 -4.107 0.187 1.00 0.00 C ATOM 449 O CYS A 33 4.046 -4.309 0.654 1.00 0.00 O ATOM 450 CB CYS A 33 1.141 -4.927 1.795 1.00 0.00 C ATOM 451 SG CYS A 33 -0.329 -5.953 2.069 1.00 0.00 S ATOM 0 H CYS A 33 2.210 -7.005 1.185 1.00 0.00 H new ATOM 0 HA CYS A 33 1.041 -4.917 -0.367 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.882 -5.159 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.870 -3.879 1.921 1.00 0.00 H new ATOM 456 N GLY A 34 2.627 -2.991 -0.486 1.00 0.00 N ATOM 457 CA GLY A 34 3.580 -1.897 -0.711 1.00 0.00 C ATOM 458 C GLY A 34 2.935 -0.655 -1.332 1.00 0.00 C ATOM 459 O GLY A 34 1.755 -0.671 -1.676 1.00 0.00 O ATOM 0 H GLY A 34 1.709 -2.819 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.040 -1.623 0.238 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.379 -2.248 -1.363 1.00 0.00 H new TER 463 GLY A 34