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) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.436 -7.788 0.002 1.00 0.00 N ATOM 57 CA GLU A 4 -7.024 -8.150 0.007 1.00 0.00 C ATOM 58 C GLU A 4 -6.249 -7.332 -1.022 1.00 0.00 C ATOM 59 O GLU A 4 -5.088 -6.986 -0.807 1.00 0.00 O ATOM 60 CB GLU A 4 -6.856 -9.644 -0.282 1.00 0.00 C ATOM 61 CG GLU A 4 -5.536 -10.213 0.213 1.00 0.00 C ATOM 62 CD GLU A 4 -5.719 -11.440 1.084 1.00 0.00 C ATOM 63 OE1 GLU A 4 -6.231 -11.296 2.214 1.00 0.00 O ATOM 64 OE2 GLU A 4 -5.350 -12.547 0.638 1.00 0.00 O ATOM 0 HA GLU A 4 -6.623 -7.931 0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.676 -10.191 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.933 -9.809 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.912 -10.470 -0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.004 -9.447 0.778 1.00 0.00 H new ATOM 71 N GLN A 5 -6.902 -7.024 -2.138 1.00 0.00 N ATOM 72 CA GLN A 5 -6.276 -6.245 -3.200 1.00 0.00 C ATOM 73 C GLN A 5 -6.258 -4.762 -2.847 1.00 0.00 C ATOM 74 O GLN A 5 -5.324 -4.041 -3.200 1.00 0.00 O ATOM 75 CB GLN A 5 -7.015 -6.458 -4.522 1.00 0.00 C ATOM 76 CG GLN A 5 -6.983 -7.896 -5.013 1.00 0.00 C ATOM 77 CD GLN A 5 -7.592 -8.054 -6.394 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.100 -7.489 -7.370 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.667 -8.827 -6.479 1.00 0.00 N ATOM 0 H GLN A 5 -7.864 -7.302 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.247 -6.587 -3.309 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.053 -6.147 -4.403 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.575 -5.813 -5.283 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.951 -8.247 -5.033 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.521 -8.529 -4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.040 -9.276 -5.642 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.120 -8.973 -7.381 1.00 0.00 H new ATOM 88 N ARG A 6 -7.294 -4.314 -2.146 1.00 0.00 N ATOM 89 CA ARG A 6 -7.398 -2.918 -1.743 1.00 0.00 C ATOM 90 C ARG A 6 -6.277 -2.548 -0.779 1.00 0.00 C ATOM 91 O ARG A 6 -5.673 -1.482 -0.889 1.00 0.00 O ATOM 92 CB ARG A 6 -8.755 -2.655 -1.090 1.00 0.00 C ATOM 93 CG ARG A 6 -9.285 -1.251 -1.329 1.00 0.00 C ATOM 94 CD ARG A 6 -10.082 -0.744 -0.137 1.00 0.00 C ATOM 95 NE ARG A 6 -9.682 0.606 0.255 1.00 0.00 N ATOM 96 CZ ARG A 6 -10.077 1.708 -0.378 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.882 1.626 -1.430 1.00 0.00 N ATOM 98 NH2 ARG A 6 -9.667 2.896 0.044 1.00 0.00 N ATOM 0 H ARG A 6 -8.074 -4.899 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.306 -2.299 -2.635 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.478 -3.377 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.671 -2.824 -0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.452 -0.575 -1.525 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.916 -1.246 -2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.144 -0.751 -0.382 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.945 -1.422 0.706 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.064 0.710 1.060 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -11.202 0.715 -1.758 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.181 2.474 -1.911 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.050 2.965 0.853 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.969 3.741 -0.440 1.00 0.00 H new ATOM 112 N ALA A 7 -6.006 -3.441 0.165 1.00 0.00 N ATOM 113 CA ALA A 7 -4.956 -3.218 1.152 1.00 0.00 C ATOM 114 C ALA A 7 -3.609 -2.984 0.478 1.00 0.00 C ATOM 115 O ALA A 7 -2.751 -2.279 1.010 1.00 0.00 O ATOM 116 CB ALA A 7 -4.873 -4.399 2.108 1.00 0.00 C ATOM 0 H ALA A 7 -6.499 -4.328 0.268 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.208 -2.322 1.719 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.085 -4.220 2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.826 -4.518 2.623 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.648 -5.306 1.547 1.00 0.00 H new ATOM 122 N ILE A 8 -3.429 -3.578 -0.698 1.00 0.00 N ATOM 123 CA ILE A 8 -2.188 -3.433 -1.447 1.00 0.00 C ATOM 124 C ILE A 8 -2.047 -2.024 -2.011 1.00 0.00 C ATOM 125 O ILE A 8 -1.049 -1.343 -1.775 1.00 0.00 O ATOM 126 CB ILE A 8 -2.114 -4.448 -2.605 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.345 -5.867 -2.082 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.773 -4.348 -3.316 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.247 -6.361 -1.166 1.00 0.00 C ATOM 0 H ILE A 8 -4.129 -4.165 -1.152 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.372 -3.624 -0.750 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.899 -4.214 -3.324 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.294 -5.898 -1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.434 -6.547 -2.929 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.738 -5.072 -4.130 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.649 -3.343 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.030 -4.558 -2.609 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.478 -7.373 -0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.298 -6.363 -1.703 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.172 -5.703 -0.300 1.00 0.00 H new ATOM 141 N ARG A 9 -3.054 -1.596 -2.762 1.00 0.00 N ATOM 142 CA ARG A 9 -3.055 -0.271 -3.371 1.00 0.00 C ATOM 143 C ARG A 9 -2.813 0.821 -2.331 1.00 0.00 C ATOM 144 O ARG A 9 -2.244 1.869 -2.638 1.00 0.00 O ATOM 145 CB ARG A 9 -4.382 -0.022 -4.092 1.00 0.00 C ATOM 146 CG ARG A 9 -4.220 0.608 -5.465 1.00 0.00 C ATOM 147 CD ARG A 9 -5.565 0.833 -6.137 1.00 0.00 C ATOM 148 NE ARG A 9 -6.277 -0.420 -6.373 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.281 -0.551 -7.238 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.693 0.489 -7.950 1.00 0.00 N ATOM 151 NH2 ARG A 9 -7.873 -1.728 -7.391 1.00 0.00 N ATOM 0 H ARG A 9 -3.885 -2.151 -2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.240 -0.235 -4.094 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.912 -0.969 -4.196 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.005 0.626 -3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.696 1.559 -5.371 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.602 -0.036 -6.091 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -6.177 1.485 -5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.414 1.348 -7.086 1.00 0.00 H new ATOM 0 HE ARG A 9 -5.988 -1.243 -5.844 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.240 1.396 -7.837 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.463 0.382 -8.611 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.559 -2.531 -6.846 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.642 -1.830 -8.053 1.00 0.00 H new ATOM 165 N LEU A 10 -3.252 0.572 -1.100 1.00 0.00 N ATOM 166 CA LEU A 10 -3.084 1.539 -0.022 1.00 0.00 C ATOM 167 C LEU A 10 -1.798 1.276 0.758 1.00 0.00 C ATOM 168 O LEU A 10 -1.203 2.197 1.318 1.00 0.00 O ATOM 169 CB LEU A 10 -4.286 1.498 0.924 1.00 0.00 C ATOM 170 CG LEU A 10 -4.508 0.161 1.634 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.582 0.033 2.834 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.962 0.021 2.060 1.00 0.00 C ATOM 0 H LEU A 10 -3.725 -0.289 -0.826 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.017 2.530 -0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.162 2.276 1.678 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.184 1.744 0.357 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.275 -0.644 0.936 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.754 -0.924 3.326 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.545 0.088 2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.782 0.843 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.103 -0.935 2.564 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.221 0.831 2.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.605 0.066 1.181 1.00 0.00 H new ATOM 184 N ALA A 11 -1.373 0.017 0.789 1.00 0.00 N ATOM 185 CA ALA A 11 -0.158 -0.360 1.501 1.00 0.00 C ATOM 186 C ALA A 11 1.085 -0.035 0.679 1.00 0.00 C ATOM 187 O ALA A 11 2.141 0.278 1.228 1.00 0.00 O ATOM 188 CB ALA A 11 -0.189 -1.841 1.851 1.00 0.00 C ATOM 0 H ALA A 11 -1.851 -0.758 0.330 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.113 0.220 2.423 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.724 -2.109 2.382 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.051 -2.047 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.262 -2.430 0.936 1.00 0.00 H new