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=-0.00995 K(o=-0.01,f=-0.75) USER MOD ----------------------------------------------------------------- ATOM 56 N GLU A 4 -8.545 -7.796 -0.180 1.00 0.00 N ATOM 57 CA GLU A 4 -7.186 -8.306 -0.311 1.00 0.00 C ATOM 58 C GLU A 4 -6.375 -7.453 -1.281 1.00 0.00 C ATOM 59 O GLU A 4 -5.160 -7.316 -1.136 1.00 0.00 O ATOM 60 CB GLU A 4 -7.207 -9.759 -0.789 1.00 0.00 C ATOM 61 CG GLU A 4 -5.933 -10.525 -0.470 1.00 0.00 C ATOM 62 CD GLU A 4 -5.966 -11.950 -0.986 1.00 0.00 C ATOM 63 OE1 GLU A 4 -5.759 -12.146 -2.202 1.00 0.00 O ATOM 64 OE2 GLU A 4 -6.199 -12.870 -0.175 1.00 0.00 O ATOM 0 HA GLU A 4 -6.713 -8.260 0.670 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.053 -10.271 -0.330 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.370 -9.776 -1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.081 -10.004 -0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.781 -10.537 0.609 1.00 0.00 H new ATOM 71 N GLN A 5 -7.053 -6.882 -2.270 1.00 0.00 N ATOM 72 CA GLN A 5 -6.395 -6.042 -3.263 1.00 0.00 C ATOM 73 C GLN A 5 -6.260 -4.609 -2.761 1.00 0.00 C ATOM 74 O GLN A 5 -5.253 -3.946 -3.011 1.00 0.00 O ATOM 75 CB GLN A 5 -7.177 -6.063 -4.579 1.00 0.00 C ATOM 76 CG GLN A 5 -7.278 -7.444 -5.205 1.00 0.00 C ATOM 77 CD GLN A 5 -7.862 -7.408 -6.604 1.00 0.00 C ATOM 78 OE1 GLN A 5 -7.608 -6.479 -7.372 1.00 0.00 O ATOM 79 NE2 GLN A 5 -8.650 -8.422 -6.942 1.00 0.00 N ATOM 0 H GLN A 5 -8.059 -6.986 -2.405 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.396 -6.442 -3.436 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.182 -5.680 -4.401 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.698 -5.386 -5.287 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.287 -7.896 -5.240 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.897 -8.081 -4.573 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -8.833 -9.170 -6.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.072 -8.452 -7.870 1.00 0.00 H new ATOM 88 N ARG A 6 -7.279 -4.137 -2.052 1.00 0.00 N ATOM 89 CA ARG A 6 -7.272 -2.783 -1.513 1.00 0.00 C ATOM 90 C ARG A 6 -6.129 -2.602 -0.524 1.00 0.00 C ATOM 91 O ARG A 6 -5.442 -1.581 -0.530 1.00 0.00 O ATOM 92 CB ARG A 6 -8.604 -2.479 -0.829 1.00 0.00 C ATOM 93 CG ARG A 6 -9.017 -1.017 -0.919 1.00 0.00 C ATOM 94 CD ARG A 6 -9.467 -0.477 0.430 1.00 0.00 C ATOM 95 NE ARG A 6 -8.960 0.871 0.676 1.00 0.00 N ATOM 96 CZ ARG A 6 -9.399 1.956 0.042 1.00 0.00 C ATOM 97 NH1 ARG A 6 -10.352 1.856 -0.876 1.00 0.00 N ATOM 98 NH2 ARG A 6 -8.885 3.144 0.329 1.00 0.00 N ATOM 0 H ARG A 6 -8.120 -4.672 -1.837 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.129 -2.088 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.382 -3.096 -1.278 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.537 -2.765 0.221 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.180 -0.424 -1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.826 -0.911 -1.642 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.556 -0.468 0.472 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.123 -1.144 1.221 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.226 0.988 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.752 0.944 -1.099 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -10.685 2.691 -1.359 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.154 3.226 1.035 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.221 3.976 -0.156 1.00 0.00 H new ATOM 112 N ALA A 7 -5.930 -3.604 0.324 1.00 0.00 N ATOM 113 CA ALA A 7 -4.869 -3.565 1.323 1.00 0.00 C ATOM 114 C ALA A 7 -3.509 -3.344 0.670 1.00 0.00 C ATOM 115 O ALA A 7 -2.617 -2.736 1.261 1.00 0.00 O ATOM 116 CB ALA A 7 -4.864 -4.851 2.136 1.00 0.00 C ATOM 0 H ALA A 7 -6.491 -4.456 0.340 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.062 -2.726 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.067 -4.809 2.878 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.824 -4.967 2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.698 -5.700 1.473 1.00 0.00 H new ATOM 122 N ILE A 8 -3.358 -3.844 -0.552 1.00 0.00 N ATOM 123 CA ILE A 8 -2.108 -3.705 -1.288 1.00 0.00 C ATOM 124 C ILE A 8 -1.947 -2.295 -1.847 1.00 0.00 C ATOM 125 O ILE A 8 -0.959 -1.616 -1.573 1.00 0.00 O ATOM 126 CB ILE A 8 -2.031 -4.715 -2.447 1.00 0.00 C ATOM 127 CG1 ILE A 8 -2.339 -6.126 -1.941 1.00 0.00 C ATOM 128 CG2 ILE A 8 -0.663 -4.665 -3.110 1.00 0.00 C ATOM 129 CD1 ILE A 8 -1.307 -6.661 -0.973 1.00 0.00 C ATOM 0 H ILE A 8 -4.088 -4.350 -1.054 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.301 -3.904 -0.582 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.778 -4.446 -3.194 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.314 -6.124 -1.455 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -2.410 -6.801 -2.794 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -0.628 -5.386 -3.927 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.485 -3.664 -3.502 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.106 -4.910 -2.377 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.591 -7.665 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.333 -6.696 -1.462 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.252 -6.008 -0.102 1.00 0.00 H new ATOM 141 N ARG A 9 -2.923 -1.869 -2.636 1.00 0.00 N ATOM 142 CA ARG A 9 -2.897 -0.542 -3.248 1.00 0.00 C ATOM 143 C ARG A 9 -2.664 0.545 -2.203 1.00 0.00 C ATOM 144 O ARG A 9 -1.783 1.390 -2.357 1.00 0.00 O ATOM 145 CB ARG A 9 -4.206 -0.275 -3.993 1.00 0.00 C ATOM 146 CG ARG A 9 -4.135 0.912 -4.940 1.00 0.00 C ATOM 147 CD ARG A 9 -5.333 0.955 -5.875 1.00 0.00 C ATOM 148 NE ARG A 9 -6.301 1.975 -5.478 1.00 0.00 N ATOM 149 CZ ARG A 9 -7.219 2.485 -6.297 1.00 0.00 C ATOM 150 NH1 ARG A 9 -7.302 2.070 -7.555 1.00 0.00 N ATOM 151 NH2 ARG A 9 -8.059 3.411 -5.855 1.00 0.00 N ATOM 0 H ARG A 9 -3.747 -2.423 -2.870 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.069 -0.518 -3.956 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -4.480 -1.165 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.000 -0.102 -3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -4.090 1.836 -4.363 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.217 0.856 -5.526 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.993 1.154 -6.891 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.819 -0.021 -5.887 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.272 2.316 -4.517 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -6.660 1.356 -7.900 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.008 2.465 -8.177 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.002 3.732 -4.889 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.762 3.802 -6.481 1.00 0.00 H new ATOM 165 N LEU A 10 -3.461 0.517 -1.142 1.00 0.00 N ATOM 166 CA LEU A 10 -3.342 1.502 -0.073 1.00 0.00 C ATOM 167 C LEU A 10 -1.977 1.414 0.604 1.00 0.00 C ATOM 168 O LEU A 10 -1.480 2.399 1.150 1.00 0.00 O ATOM 169 CB LEU A 10 -4.452 1.305 0.962 1.00 0.00 C ATOM 170 CG LEU A 10 -4.397 -0.015 1.732 1.00 0.00 C ATOM 171 CD1 LEU A 10 -3.397 0.076 2.876 1.00 0.00 C ATOM 172 CD2 LEU A 10 -5.777 -0.381 2.257 1.00 0.00 C ATOM 0 H LEU A 10 -4.196 -0.176 -0.998 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.443 2.492 -0.518 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.410 2.126 1.677 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.415 1.372 0.456 1.00 0.00 H new ATOM 0 HG LEU A 10 -4.068 -0.799 1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.371 -0.872 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.406 0.294 2.477 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.696 0.871 3.559 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.721 -1.323 2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.132 0.404 2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.468 -0.487 1.421 1.00 0.00 H new ATOM 184 N ALA A 11 -1.374 0.229 0.564 1.00 0.00 N ATOM 185 CA ALA A 11 -0.066 0.018 1.173 1.00 0.00 C ATOM 186 C ALA A 11 0.991 0.909 0.528 1.00 0.00 C ATOM 187 O ALA A 11 1.954 1.314 1.177 1.00 0.00 O ATOM 188 CB ALA A 11 0.336 -1.446 1.066 1.00 0.00 C ATOM 0 H ALA A 11 -1.770 -0.598 0.117 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.135 0.288 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.314 -1.589 1.525 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.400 -2.064 1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.382 -1.735 0.016 1.00 0.00 H new