USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 154:sc= -0.127 (180deg=-1.18) USER MOD Single : A 4 ASN : amide:sc= -2.07 K(o=-2.1,f=-7.7!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.849 5.982 -2.975 1.00 0.00 N ATOM 2 CA ILE A 1 1.369 5.312 -1.783 1.00 0.00 C ATOM 3 C ILE A 1 0.279 4.318 -2.155 1.00 0.00 C ATOM 4 O ILE A 1 -0.218 4.330 -3.279 1.00 0.00 O ATOM 5 CB ILE A 1 0.843 6.349 -0.794 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.087 7.437 -1.551 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.015 6.973 -0.041 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.021 7.997 -0.664 1.00 0.00 C ATOM 0 H1 ILE A 1 2.233 6.914 -2.719 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.596 5.410 -3.418 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.063 6.104 -3.645 1.00 0.00 H new ATOM 0 HA ILE A 1 2.187 4.765 -1.313 1.00 0.00 H new ATOM 0 HB ILE A 1 0.170 5.867 -0.085 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.771 8.234 -1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.338 7.029 -2.468 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.641 7.714 0.666 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.555 6.196 0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.688 7.456 -0.750 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.562 8.774 -1.204 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.710 7.197 -0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.584 8.420 0.240 1.00 0.00 H new ATOM 22 N CYS A 2 -0.066 3.477 -1.191 1.00 0.00 N ATOM 23 CA CYS A 2 -1.095 2.473 -1.406 1.00 0.00 C ATOM 24 C CYS A 2 -1.707 2.113 -0.051 1.00 0.00 C ATOM 25 O CYS A 2 -1.026 1.568 0.816 1.00 0.00 O ATOM 26 CB CYS A 2 -0.542 1.242 -2.128 1.00 0.00 C ATOM 27 SG CYS A 2 -1.813 0.138 -2.845 1.00 0.00 S ATOM 0 H CYS A 2 0.349 3.470 -0.259 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.870 2.877 -2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.123 1.574 -2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.064 0.668 -1.427 1.00 0.00 H new ATOM 32 N CYS A 3 -2.985 2.432 0.090 1.00 0.00 N ATOM 33 CA CYS A 3 -3.696 2.149 1.326 1.00 0.00 C ATOM 34 C CYS A 3 -4.445 0.827 1.156 1.00 0.00 C ATOM 35 O CYS A 3 -5.675 0.807 1.119 1.00 0.00 O ATOM 36 CB CYS A 3 -4.636 3.293 1.712 1.00 0.00 C ATOM 37 SG CYS A 3 -5.164 3.293 3.464 1.00 0.00 S ATOM 0 H CYS A 3 -3.547 2.884 -0.631 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.984 2.059 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.141 4.240 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.523 3.245 1.080 1.00 0.00 H new ATOM 42 N ASN A 4 -3.674 -0.246 1.057 1.00 0.00 N ATOM 43 CA ASN A 4 -4.250 -1.570 0.891 1.00 0.00 C ATOM 44 C ASN A 4 -3.231 -2.623 1.331 1.00 0.00 C ATOM 45 O ASN A 4 -2.024 -2.403 1.235 1.00 0.00 O ATOM 46 CB ASN A 4 -4.606 -1.837 -0.572 1.00 0.00 C ATOM 47 CG ASN A 4 -6.086 -2.193 -0.720 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.793 -2.435 0.244 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.515 -2.212 -1.980 1.00 0.00 N ATOM 0 H ASN A 4 -2.655 -0.226 1.089 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.155 -1.622 1.496 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.379 -0.956 -1.172 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.992 -2.652 -0.957 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.488 -2.439 -2.184 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.870 -1.999 -2.741 1.00 0.00 H new ATOM 56 N PRO A 5 -3.768 -3.775 1.816 1.00 0.00 N ATOM 57 CA PRO A 5 -2.918 -4.863 2.270 1.00 0.00 C ATOM 58 C PRO A 5 -2.301 -5.609 1.084 1.00 0.00 C ATOM 59 O PRO A 5 -1.187 -6.121 1.181 1.00 0.00 O ATOM 60 CB PRO A 5 -3.824 -5.741 3.118 1.00 0.00 C ATOM 61 CG PRO A 5 -5.247 -5.370 2.730 1.00 0.00 C ATOM 62 CD PRO A 5 -5.191 -4.070 1.944 1.00 0.00 C ATOM 0 HA PRO A 5 -2.064 -4.516 2.851 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.631 -6.797 2.931 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.651 -5.569 4.180 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.697 -6.160 2.129 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.867 -5.252 3.619 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.662 -4.177 0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.716 -3.269 2.465 1.00 0.00 H new ATOM 70 N ALA A 6 -3.053 -5.645 -0.006 1.00 0.00 N ATOM 71 CA ALA A 6 -2.594 -6.319 -1.209 1.00 0.00 C ATOM 72 C ALA A 6 -1.411 -5.550 -1.799 1.00 0.00 C ATOM 73 O ALA A 6 -0.749 -6.030 -2.719 1.00 0.00 O ATOM 74 CB ALA A 6 -3.755 -6.448 -2.196 1.00 0.00 C ATOM 0 H ALA A 6 -3.977 -5.219 -0.082 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.250 -7.327 -0.977 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.411 -6.953 -3.098 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.558 -7.027 -1.740 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.125 -5.456 -2.455 1.00 0.00 H new ATOM 80 N CYS A 7 -1.178 -4.369 -1.246 1.00 0.00 N ATOM 81 CA CYS A 7 -0.085 -3.529 -1.706 1.00 0.00 C ATOM 82 C CYS A 7 1.230 -4.144 -1.221 1.00 0.00 C ATOM 83 O CYS A 7 2.260 -4.011 -1.880 1.00 0.00 O ATOM 84 CB CYS A 7 -0.246 -2.082 -1.234 1.00 0.00 C ATOM 85 SG CYS A 7 -1.862 -1.321 -1.632 1.00 0.00 S ATOM 0 H CYS A 7 -1.728 -3.974 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.087 -3.489 -2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.100 -2.048 -0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.544 -1.479 -1.681 1.00 0.00 H new ATOM 90 N GLY A 8 1.151 -4.803 -0.074 1.00 0.00 N ATOM 91 CA GLY A 8 2.322 -5.438 0.505 1.00 0.00 C ATOM 92 C GLY A 8 3.487 -4.451 0.611 1.00 0.00 C ATOM 93 O GLY A 8 3.478 -3.565 1.463 1.00 0.00 O ATOM 0 H GLY A 8 0.294 -4.911 0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.078 -5.825 1.494 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.618 -6.290 -0.107 1.00 0.00 H new ATOM 97 N PRO A 9 4.487 -4.642 -0.291 1.00 0.00 N ATOM 98 CA PRO A 9 5.655 -3.779 -0.307 1.00 0.00 C ATOM 99 C PRO A 9 5.320 -2.415 -0.915 1.00 0.00 C ATOM 100 O PRO A 9 6.205 -1.580 -1.101 1.00 0.00 O ATOM 101 CB PRO A 9 6.699 -4.545 -1.104 1.00 0.00 C ATOM 102 CG PRO A 9 5.933 -5.592 -1.895 1.00 0.00 C ATOM 103 CD PRO A 9 4.530 -5.681 -1.316 1.00 0.00 C ATOM 0 HA PRO A 9 6.025 -3.552 0.693 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.249 -3.879 -1.768 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.430 -5.012 -0.443 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.894 -5.320 -2.950 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.433 -6.558 -1.833 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.774 -5.513 -2.083 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.339 -6.666 -0.890 1.00 0.00 H new ATOM 111 N LYS A 10 4.041 -2.231 -1.208 1.00 0.00 N ATOM 112 CA LYS A 10 3.579 -0.983 -1.792 1.00 0.00 C ATOM 113 C LYS A 10 2.659 -0.271 -0.798 1.00 0.00 C ATOM 114 O LYS A 10 2.215 0.848 -1.050 1.00 0.00 O ATOM 115 CB LYS A 10 2.935 -1.235 -3.155 1.00 0.00 C ATOM 116 CG LYS A 10 2.671 0.081 -3.890 1.00 0.00 C ATOM 117 CD LYS A 10 1.294 0.071 -4.558 1.00 0.00 C ATOM 118 CE LYS A 10 1.342 -0.661 -5.900 1.00 0.00 C ATOM 119 NZ LYS A 10 0.158 -1.535 -6.057 1.00 0.00 N ATOM 0 H LYS A 10 3.310 -2.925 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 10 4.420 -0.317 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.587 -1.867 -3.758 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.998 -1.776 -3.024 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.732 0.912 -3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.443 0.242 -4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.571 -0.413 -3.901 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.952 1.095 -4.710 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.378 0.063 -6.714 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.252 -1.257 -5.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.207 -2.024 -6.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.141 -2.237 -5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.707 -0.958 -6.018 1.00 0.00 H new ATOM 133 N TYR A 11 2.399 -0.949 0.310 1.00 0.00 N ATOM 134 CA TYR A 11 1.540 -0.395 1.342 1.00 0.00 C ATOM 135 C TYR A 11 2.154 0.868 1.948 1.00 0.00 C ATOM 136 O TYR A 11 3.208 0.808 2.580 1.00 0.00 O ATOM 137 CB TYR A 11 1.439 -1.470 2.427 1.00 0.00 C ATOM 138 CG TYR A 11 0.559 -1.073 3.614 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.970 -0.077 4.477 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.647 -1.712 3.823 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.142 0.295 5.594 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.475 -1.339 4.941 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.039 -0.354 5.771 1.00 0.00 C ATOM 144 OH TYR A 11 -1.823 -0.002 6.827 1.00 0.00 O ATOM 0 H TYR A 11 2.768 -1.877 0.516 1.00 0.00 H new ATOM 0 HA TYR A 11 0.568 -0.125 0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.043 -2.384 1.984 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.440 -1.700 2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.913 0.423 4.314 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.969 -2.491 3.148 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.452 1.073 6.276 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.421 -1.830 5.116 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.636 -0.549 6.827 1.00 0.00 H new ATOM 154 N SER A 12 1.470 1.982 1.734 1.00 0.00 N ATOM 155 CA SER A 12 1.935 3.258 2.251 1.00 0.00 C ATOM 156 C SER A 12 0.740 4.138 2.623 1.00 0.00 C ATOM 157 O SER A 12 0.407 5.076 1.901 1.00 0.00 O ATOM 158 CB SER A 12 2.824 3.973 1.232 1.00 0.00 C ATOM 159 OG SER A 12 4.084 4.340 1.788 1.00 0.00 O ATOM 0 H SER A 12 0.597 2.028 1.209 1.00 0.00 H new ATOM 0 HA SER A 12 2.531 3.069 3.144 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.983 3.324 0.371 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.314 4.865 0.869 1.00 0.00 H new ATOM 0 HG SER A 12 4.623 4.792 1.106 1.00 0.00 H new ATOM 165 N CYS A 13 0.129 3.804 3.750 1.00 0.00 N ATOM 166 CA CYS A 13 -1.022 4.553 4.227 1.00 0.00 C ATOM 167 C CYS A 13 -1.026 4.505 5.756 1.00 0.00 C ATOM 168 O CYS A 13 -1.198 5.531 6.412 1.00 0.00 O ATOM 169 CB CYS A 13 -2.329 4.020 3.636 1.00 0.00 C ATOM 170 SG CYS A 13 -3.847 4.761 4.339 1.00 0.00 S ATOM 0 H CYS A 13 0.409 3.025 4.347 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.947 5.589 3.897 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.322 4.193 2.560 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.366 2.941 3.785 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.834 3.303 6.279 1.00 0.00 N TER 178 NH2 A 14