USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=4 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+ 163:sc= -0.107 (180deg=-0.649) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.312 F(o=-1,f=-0.31) 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 1.524 6.128 -3.027 1.00 0.00 N ATOM 2 CA ILE A 1 1.172 5.374 -1.840 1.00 0.00 C ATOM 3 C ILE A 1 0.119 4.330 -2.189 1.00 0.00 C ATOM 4 O ILE A 1 -0.331 4.256 -3.330 1.00 0.00 O ATOM 5 CB ILE A 1 0.656 6.327 -0.767 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.210 7.404 -1.415 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.838 6.983 -0.059 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.024 8.118 -0.339 1.00 0.00 C ATOM 0 H1 ILE A 1 2.008 7.006 -2.750 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.156 5.558 -3.625 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.661 6.362 -3.559 1.00 0.00 H new ATOM 0 HA ILE A 1 2.052 4.860 -1.455 1.00 0.00 H new ATOM 0 HB ILE A 1 0.061 5.770 -0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.418 8.120 -1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.876 6.955 -2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.470 7.664 0.708 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.457 6.215 0.405 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.433 7.539 -0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.643 8.887 -0.801 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.663 7.398 0.172 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.349 8.580 0.381 1.00 0.00 H new ATOM 22 N CYS A 2 -0.247 3.547 -1.184 1.00 0.00 N ATOM 23 CA CYS A 2 -1.244 2.507 -1.372 1.00 0.00 C ATOM 24 C CYS A 2 -1.790 2.110 0.001 1.00 0.00 C ATOM 25 O CYS A 2 -1.074 1.525 0.812 1.00 0.00 O ATOM 26 CB CYS A 2 -0.673 1.305 -2.128 1.00 0.00 C ATOM 27 SG CYS A 2 -1.926 0.160 -2.810 1.00 0.00 S ATOM 0 H CYS A 2 0.129 3.612 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.058 2.888 -1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.052 1.670 -2.946 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.020 0.748 -1.456 1.00 0.00 H new ATOM 32 N CYS A 3 -3.054 2.444 0.219 1.00 0.00 N ATOM 33 CA CYS A 3 -3.704 2.130 1.480 1.00 0.00 C ATOM 34 C CYS A 3 -4.470 0.816 1.312 1.00 0.00 C ATOM 35 O CYS A 3 -5.699 0.800 1.356 1.00 0.00 O ATOM 36 CB CYS A 3 -4.615 3.267 1.946 1.00 0.00 C ATOM 37 SG CYS A 3 -5.090 3.196 3.711 1.00 0.00 S ATOM 0 H CYS A 3 -3.645 2.929 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.952 2.013 2.260 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.113 4.216 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.521 3.259 1.340 1.00 0.00 H new ATOM 42 N ASN A 4 -3.712 -0.254 1.119 1.00 0.00 N ATOM 43 CA ASN A 4 -4.305 -1.569 0.944 1.00 0.00 C ATOM 44 C ASN A 4 -3.296 -2.638 1.367 1.00 0.00 C ATOM 45 O ASN A 4 -2.087 -2.431 1.268 1.00 0.00 O ATOM 46 CB ASN A 4 -4.671 -1.817 -0.520 1.00 0.00 C ATOM 47 CG ASN A 4 -6.155 -2.158 -0.664 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.387 -3.337 -1.235 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -7.033 -1.402 -0.282 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.693 -0.237 1.080 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.207 -1.617 1.554 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.439 -0.932 -1.112 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.067 -2.633 -0.916 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.787 -0.511 0.149 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -8.013 -1.661 -0.393 1.00 0.00 H new ATOM 56 N PRO A 5 -3.844 -3.790 1.840 1.00 0.00 N ATOM 57 CA PRO A 5 -3.005 -4.893 2.278 1.00 0.00 C ATOM 58 C PRO A 5 -2.401 -5.631 1.082 1.00 0.00 C ATOM 59 O PRO A 5 -1.294 -6.160 1.168 1.00 0.00 O ATOM 60 CB PRO A 5 -3.917 -5.770 3.120 1.00 0.00 C ATOM 61 CG PRO A 5 -5.337 -5.379 2.742 1.00 0.00 C ATOM 62 CD PRO A 5 -5.271 -4.071 1.971 1.00 0.00 C ATOM 0 HA PRO A 5 -2.145 -4.562 2.860 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.736 -6.826 2.920 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.738 -5.612 4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.798 -6.157 2.134 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.952 -5.265 3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.748 -4.162 0.995 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.785 -3.271 2.504 1.00 0.00 H new ATOM 70 N ALA A 6 -3.157 -5.644 -0.007 1.00 0.00 N ATOM 71 CA ALA A 6 -2.711 -6.309 -1.219 1.00 0.00 C ATOM 72 C ALA A 6 -1.518 -5.549 -1.804 1.00 0.00 C ATOM 73 O ALA A 6 -0.863 -6.029 -2.727 1.00 0.00 O ATOM 74 CB ALA A 6 -3.877 -6.411 -2.204 1.00 0.00 C ATOM 0 H ALA A 6 -4.075 -5.205 -0.075 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.380 -7.324 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.542 -6.910 -3.113 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.686 -6.985 -1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.235 -5.411 -2.449 1.00 0.00 H new ATOM 80 N CYS A 7 -1.273 -4.374 -1.241 1.00 0.00 N ATOM 81 CA CYS A 7 -0.172 -3.543 -1.695 1.00 0.00 C ATOM 82 C CYS A 7 1.134 -4.159 -1.192 1.00 0.00 C ATOM 83 O CYS A 7 2.177 -4.020 -1.829 1.00 0.00 O ATOM 84 CB CYS A 7 -0.332 -2.092 -1.236 1.00 0.00 C ATOM 85 SG CYS A 7 -1.943 -1.328 -1.654 1.00 0.00 S ATOM 0 H CYS A 7 -1.818 -3.979 -0.475 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.162 -3.512 -2.785 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.195 -2.050 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.464 -1.495 -1.681 1.00 0.00 H new ATOM 90 N GLY A 8 1.036 -4.828 -0.053 1.00 0.00 N ATOM 91 CA GLY A 8 2.196 -5.466 0.544 1.00 0.00 C ATOM 92 C GLY A 8 3.377 -4.495 0.621 1.00 0.00 C ATOM 93 O GLY A 8 3.388 -3.594 1.458 1.00 0.00 O ATOM 0 H GLY A 8 0.169 -4.942 0.473 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.946 -5.820 1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.477 -6.340 -0.043 1.00 0.00 H new ATOM 97 N PRO A 9 4.366 -4.720 -0.285 1.00 0.00 N ATOM 98 CA PRO A 9 5.547 -3.875 -0.327 1.00 0.00 C ATOM 99 C PRO A 9 5.230 -2.518 -0.957 1.00 0.00 C ATOM 100 O PRO A 9 6.125 -1.700 -1.164 1.00 0.00 O ATOM 101 CB PRO A 9 6.572 -4.672 -1.118 1.00 0.00 C ATOM 102 CG PRO A 9 5.784 -5.722 -1.882 1.00 0.00 C ATOM 103 CD PRO A 9 4.385 -5.779 -1.290 1.00 0.00 C ATOM 0 HA PRO A 9 5.927 -3.635 0.666 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.127 -4.027 -1.800 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.301 -5.137 -0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.740 -5.470 -2.942 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.270 -6.694 -1.806 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.625 -5.614 -2.053 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.183 -6.753 -0.844 1.00 0.00 H new ATOM 111 N LYS A 10 3.951 -2.320 -1.245 1.00 0.00 N ATOM 112 CA LYS A 10 3.504 -1.076 -1.848 1.00 0.00 C ATOM 113 C LYS A 10 2.587 -0.340 -0.869 1.00 0.00 C ATOM 114 O LYS A 10 2.144 0.773 -1.145 1.00 0.00 O ATOM 115 CB LYS A 10 2.861 -1.341 -3.211 1.00 0.00 C ATOM 116 CG LYS A 10 2.742 -0.049 -4.022 1.00 0.00 C ATOM 117 CD LYS A 10 1.449 -0.034 -4.841 1.00 0.00 C ATOM 118 CE LYS A 10 1.751 -0.013 -6.340 1.00 0.00 C ATOM 119 NZ LYS A 10 2.232 -1.338 -6.790 1.00 0.00 N ATOM 0 H LYS A 10 3.211 -3.000 -1.072 1.00 0.00 H new ATOM 0 HA LYS A 10 4.353 -0.422 -2.044 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.457 -2.067 -3.763 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.873 -1.779 -3.072 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.762 0.809 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.600 0.047 -4.688 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.851 -0.912 -4.599 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.855 0.840 -4.574 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.854 0.262 -6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.503 0.746 -6.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.432 -1.306 -7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.100 -1.586 -6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.502 -2.054 -6.603 1.00 0.00 H new ATOM 133 N TYR A 11 2.329 -0.993 0.254 1.00 0.00 N ATOM 134 CA TYR A 11 1.472 -0.415 1.276 1.00 0.00 C ATOM 135 C TYR A 11 2.108 0.838 1.880 1.00 0.00 C ATOM 136 O TYR A 11 3.163 0.761 2.510 1.00 0.00 O ATOM 137 CB TYR A 11 1.338 -1.481 2.366 1.00 0.00 C ATOM 138 CG TYR A 11 0.468 -1.054 3.549 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.821 -0.609 3.334 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.971 -1.115 4.833 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.640 -0.207 4.448 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.152 -0.713 5.947 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.113 -0.278 5.700 1.00 0.00 C ATOM 144 OH TYR A 11 -1.887 0.101 6.752 1.00 0.00 O ATOM 0 H TYR A 11 2.698 -1.917 0.479 1.00 0.00 H new ATOM 0 HA TYR A 11 0.510 -0.127 0.852 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.917 -2.385 1.926 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.332 -1.738 2.733 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.215 -0.562 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.979 -1.464 5.002 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.650 0.143 4.293 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.534 -0.756 6.956 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.381 -0.004 7.585 1.00 0.00 H new ATOM 154 N SER A 12 1.442 1.962 1.668 1.00 0.00 N ATOM 155 CA SER A 12 1.928 3.230 2.184 1.00 0.00 C ATOM 156 C SER A 12 0.752 4.096 2.641 1.00 0.00 C ATOM 157 O SER A 12 0.386 5.057 1.965 1.00 0.00 O ATOM 158 CB SER A 12 2.757 3.971 1.132 1.00 0.00 C ATOM 159 OG SER A 12 4.085 4.227 1.582 1.00 0.00 O ATOM 0 H SER A 12 0.568 2.022 1.145 1.00 0.00 H new ATOM 0 HA SER A 12 2.573 3.026 3.039 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.792 3.381 0.216 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.270 4.914 0.885 1.00 0.00 H new ATOM 0 HG SER A 12 4.582 4.700 0.882 1.00 0.00 H new ATOM 165 N CYS A 13 0.195 3.726 3.784 1.00 0.00 N ATOM 166 CA CYS A 13 -0.932 4.456 4.338 1.00 0.00 C ATOM 167 C CYS A 13 -0.863 4.362 5.863 1.00 0.00 C ATOM 168 O CYS A 13 -1.739 3.771 6.492 1.00 0.00 O ATOM 169 CB CYS A 13 -2.265 3.939 3.793 1.00 0.00 C ATOM 170 SG CYS A 13 -3.749 4.652 4.593 1.00 0.00 S ATOM 0 H CYS A 13 0.503 2.930 4.342 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.874 5.502 4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.310 4.148 2.724 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.293 2.855 3.908 1.00 0.00 H new HETATM 175 N NH2 A 14 0.187 4.953 6.413 1.00 0.00 N TER 178 NH2 A 14