USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.603 -7.798 -0.046 1.00 0.00 N ATOM 57 CA GLU A 4 -7.161 -7.950 0.109 1.00 0.00 C ATOM 58 C GLU A 4 -6.413 -7.092 -0.906 1.00 0.00 C ATOM 59 O GLU A 4 -5.333 -6.574 -0.620 1.00 0.00 O ATOM 60 CB GLU A 4 -6.761 -9.417 -0.056 1.00 0.00 C ATOM 61 CG GLU A 4 -5.453 -9.771 0.634 1.00 0.00 C ATOM 62 CD GLU A 4 -5.653 -10.665 1.842 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.015 -10.140 2.916 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.446 -11.891 1.714 1.00 0.00 O ATOM 0 HA GLU A 4 -6.891 -7.617 1.111 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.555 -10.049 0.342 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.675 -9.645 -1.119 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.795 -10.270 -0.077 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.951 -8.855 0.944 1.00 0.00 H new ATOM 71 N GLN A 5 -6.995 -6.943 -2.091 1.00 0.00 N ATOM 72 CA GLN A 5 -6.384 -6.148 -3.149 1.00 0.00 C ATOM 73 C GLN A 5 -6.300 -4.680 -2.745 1.00 0.00 C ATOM 74 O GLN A 5 -5.386 -3.964 -3.155 1.00 0.00 O ATOM 75 CB GLN A 5 -7.182 -6.287 -4.446 1.00 0.00 C ATOM 76 CG GLN A 5 -6.856 -7.550 -5.227 1.00 0.00 C ATOM 77 CD GLN A 5 -7.107 -7.396 -6.714 1.00 0.00 C ATOM 78 OE1 GLN A 5 -6.485 -6.566 -7.377 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.022 -8.198 -7.246 1.00 0.00 N ATOM 0 H GLN A 5 -7.890 -7.363 -2.343 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.373 -6.521 -3.312 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.246 -6.279 -4.211 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.989 -5.419 -5.077 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.811 -7.814 -5.064 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.457 -8.375 -4.844 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.513 -8.872 -6.658 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -8.233 -8.141 -8.242 1.00 0.00 H new ATOM 88 N ARG A 6 -7.259 -4.237 -1.937 1.00 0.00 N ATOM 89 CA ARG A 6 -7.291 -2.855 -1.478 1.00 0.00 C ATOM 90 C ARG A 6 -6.114 -2.567 -0.553 1.00 0.00 C ATOM 91 O ARG A 6 -5.502 -1.501 -0.622 1.00 0.00 O ATOM 92 CB ARG A 6 -8.607 -2.571 -0.753 1.00 0.00 C ATOM 93 CG ARG A 6 -9.122 -1.155 -0.960 1.00 0.00 C ATOM 94 CD ARG A 6 -9.721 -0.584 0.315 1.00 0.00 C ATOM 95 NE ARG A 6 -8.854 0.422 0.924 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.272 1.325 1.808 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.543 1.351 2.190 1.00 0.00 N ATOM 98 NH2 ARG A 6 -8.418 2.204 2.312 1.00 0.00 N ATOM 0 H ARG A 6 -8.023 -4.816 -1.588 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.215 -2.203 -2.348 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.362 -3.277 -1.098 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.470 -2.747 0.314 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.306 -0.516 -1.297 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.874 -1.153 -1.749 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.691 -0.140 0.093 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.896 -1.391 1.027 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.870 0.433 0.656 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.205 0.677 1.806 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.858 2.045 2.868 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.440 2.189 2.022 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -8.739 2.896 2.989 1.00 0.00 H new ATOM 112 N ALA A 7 -5.805 -3.528 0.310 1.00 0.00 N ATOM 113 CA ALA A 7 -4.700 -3.385 1.249 1.00 0.00 C ATOM 114 C ALA A 7 -3.385 -3.143 0.518 1.00 0.00 C ATOM 115 O ALA A 7 -2.486 -2.481 1.036 1.00 0.00 O ATOM 116 CB ALA A 7 -4.596 -4.621 2.130 1.00 0.00 C ATOM 0 H ALA A 7 -6.305 -4.415 0.378 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.900 -2.517 1.878 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.767 -4.502 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.524 -4.749 2.688 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.423 -5.498 1.507 1.00 0.00 H new ATOM 122 N ILE A 8 -3.279 -3.685 -0.693 1.00 0.00 N ATOM 123 CA ILE A 8 -2.073 -3.527 -1.497 1.00 0.00 C ATOM 124 C ILE A 8 -1.956 -2.107 -2.038 1.00 0.00 C ATOM 125 O ILE A 8 -0.950 -1.430 -1.825 1.00 0.00 O ATOM 126 CB ILE A 8 -2.056 -4.518 -2.678 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.271 -5.947 -2.175 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.743 -4.413 -3.442 1.00 0.00 C ATOM 129 CD1 ILE A 8 -2.736 -6.902 -3.253 1.00 0.00 C ATOM 0 H ILE A 8 -4.013 -4.236 -1.137 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.225 -3.734 -0.844 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.870 -4.264 -3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -1.339 -6.318 -1.749 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.006 -5.934 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.748 -5.119 -4.272 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.626 -3.400 -3.828 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.086 -4.644 -2.774 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.868 -7.896 -2.826 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.684 -6.554 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.991 -6.944 -4.048 1.00 0.00 H new ATOM 141 N ARG A 9 -2.990 -1.666 -2.742 1.00 0.00 N ATOM 142 CA ARG A 9 -3.012 -0.327 -3.322 1.00 0.00 C ATOM 143 C ARG A 9 -2.729 0.737 -2.267 1.00 0.00 C ATOM 144 O ARG A 9 -1.977 1.681 -2.509 1.00 0.00 O ATOM 145 CB ARG A 9 -4.365 -0.058 -3.983 1.00 0.00 C ATOM 146 CG ARG A 9 -4.344 1.111 -4.955 1.00 0.00 C ATOM 147 CD ARG A 9 -5.639 1.907 -4.898 1.00 0.00 C ATOM 148 NE ARG A 9 -6.647 1.378 -5.813 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.711 2.065 -6.221 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.908 3.309 -5.800 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.580 1.508 -7.054 1.00 0.00 N ATOM 0 H ARG A 9 -3.828 -2.217 -2.926 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.227 -0.277 -4.076 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.686 -0.955 -4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.106 0.137 -3.208 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.503 1.765 -4.722 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.188 0.740 -5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.029 1.892 -3.880 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.435 2.949 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.528 0.426 -6.160 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.242 3.743 -5.161 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.725 3.831 -6.116 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.433 0.553 -7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.396 2.034 -7.367 1.00 0.00 H new ATOM 165 N LEU A 10 -3.338 0.579 -1.098 1.00 0.00 N ATOM 166 CA LEU A 10 -3.152 1.527 -0.006 1.00 0.00 C ATOM 167 C LEU A 10 -1.794 1.331 0.662 1.00 0.00 C ATOM 168 O LEU A 10 -1.203 2.278 1.180 1.00 0.00 O ATOM 169 CB LEU A 10 -4.270 1.379 1.027 1.00 0.00 C ATOM 170 CG LEU A 10 -4.345 0.015 1.714 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.308 -0.085 2.824 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.744 -0.227 2.264 1.00 0.00 C ATOM 0 H LEU A 10 -3.965 -0.196 -0.882 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.188 2.533 -0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.141 2.146 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.224 1.574 0.537 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.127 -0.755 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.378 -1.063 3.300 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.311 0.043 2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.492 0.693 3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.780 -1.202 2.750 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.989 0.549 2.989 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.465 -0.201 1.447 1.00 0.00 H new ATOM 184 N ALA A 11 -1.304 0.095 0.646 1.00 0.00 N ATOM 185 CA ALA A 11 -0.016 -0.225 1.249 1.00 0.00 C ATOM 186 C ALA A 11 1.107 0.578 0.598 1.00 0.00 C ATOM 187 O ALA A 11 1.921 1.194 1.285 1.00 0.00 O ATOM 188 CB ALA A 11 0.264 -1.716 1.137 1.00 0.00 C ATOM 0 H ALA A 11 -1.780 -0.701 0.222 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.058 0.046 2.304 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.229 -1.940 1.591 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.518 -2.273 1.653 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.282 -2.005 0.086 1.00 0.00 H new