USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 81 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 6 LYS NZ :NH3+ -132:sc= -2.66! (180deg=-5.41!) USER MOD Single : A 8 ASN : amide:sc= -1.03! C(o=-1!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 68 N PHE A 5 -2.791 -4.890 1.338 1.00 0.00 N ATOM 69 CA PHE A 5 -2.817 -3.699 0.444 1.00 0.00 C ATOM 70 C PHE A 5 -3.849 -2.694 0.955 1.00 0.00 C ATOM 71 O PHE A 5 -3.609 -1.503 0.995 1.00 0.00 O ATOM 72 CB PHE A 5 -3.192 -4.139 -0.975 1.00 0.00 C ATOM 73 CG PHE A 5 -1.971 -4.689 -1.677 1.00 0.00 C ATOM 74 CD1 PHE A 5 -1.122 -3.827 -2.383 1.00 0.00 C ATOM 75 CD2 PHE A 5 -1.688 -6.058 -1.618 1.00 0.00 C ATOM 76 CE1 PHE A 5 0.009 -4.338 -3.032 1.00 0.00 C ATOM 77 CE2 PHE A 5 -0.557 -6.568 -2.267 1.00 0.00 C ATOM 78 CZ PHE A 5 0.291 -5.707 -2.975 1.00 0.00 C ATOM 0 HA PHE A 5 -1.833 -3.231 0.435 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.974 -4.898 -0.936 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.595 -3.294 -1.534 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.339 -2.770 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.342 -6.721 -1.072 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.664 -3.674 -3.577 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.339 -7.625 -2.222 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.163 -6.100 -3.477 1.00 0.00 H new ATOM 88 N LYS A 6 -4.999 -3.166 1.346 1.00 0.00 N ATOM 89 CA LYS A 6 -6.051 -2.243 1.856 1.00 0.00 C ATOM 90 C LYS A 6 -5.495 -1.444 3.033 1.00 0.00 C ATOM 91 O LYS A 6 -5.720 -0.255 3.151 1.00 0.00 O ATOM 92 CB LYS A 6 -7.265 -3.053 2.315 1.00 0.00 C ATOM 93 CG LYS A 6 -8.308 -2.112 2.921 1.00 0.00 C ATOM 94 CD LYS A 6 -9.655 -2.833 3.019 1.00 0.00 C ATOM 95 CE LYS A 6 -9.526 -4.038 3.957 1.00 0.00 C ATOM 96 NZ LYS A 6 -8.901 -5.174 3.223 1.00 0.00 N ATOM 0 H LYS A 6 -5.257 -4.153 1.335 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.353 -1.560 1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.694 -3.594 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.961 -3.798 3.050 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.986 -1.785 3.910 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.407 -1.218 2.306 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.418 -2.150 3.391 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.976 -3.162 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.921 -3.774 4.824 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.508 -4.329 4.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.454 -6.039 3.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.883 -4.962 2.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.929 -5.315 3.564 1.00 0.00 H new ATOM 110 N ARG A 7 -4.764 -2.083 3.905 1.00 0.00 N ATOM 111 CA ARG A 7 -4.191 -1.350 5.069 1.00 0.00 C ATOM 112 C ARG A 7 -3.500 -0.087 4.563 1.00 0.00 C ATOM 113 O ARG A 7 -3.513 0.944 5.206 1.00 0.00 O ATOM 114 CB ARG A 7 -3.174 -2.239 5.791 1.00 0.00 C ATOM 115 CG ARG A 7 -3.838 -3.555 6.215 1.00 0.00 C ATOM 116 CD ARG A 7 -4.662 -3.337 7.486 1.00 0.00 C ATOM 117 NE ARG A 7 -5.107 -4.655 8.021 1.00 0.00 N ATOM 118 CZ ARG A 7 -5.560 -4.746 9.240 1.00 0.00 C ATOM 119 NH1 ARG A 7 -5.624 -3.682 9.993 1.00 0.00 N ATOM 120 NH2 ARG A 7 -5.951 -5.900 9.708 1.00 0.00 N ATOM 0 H ARG A 7 -4.539 -3.077 3.862 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.986 -1.084 5.765 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.327 -2.444 5.136 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -2.782 -1.721 6.666 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.479 -3.923 5.414 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.078 -4.316 6.390 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -4.067 -2.812 8.233 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -5.527 -2.710 7.269 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.057 -5.487 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.320 -2.780 9.628 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.978 -3.753 10.947 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.902 -6.732 9.120 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.305 -5.970 10.662 1.00 0.00 H new ATOM 134 N ASN A 8 -2.903 -0.165 3.412 1.00 0.00 N ATOM 135 CA ASN A 8 -2.213 1.012 2.840 1.00 0.00 C ATOM 136 C ASN A 8 -3.251 2.028 2.371 1.00 0.00 C ATOM 137 O ASN A 8 -3.331 3.133 2.871 1.00 0.00 O ATOM 138 CB ASN A 8 -1.369 0.556 1.650 1.00 0.00 C ATOM 139 CG ASN A 8 -0.611 -0.718 2.019 1.00 0.00 C ATOM 140 OD1 ASN A 8 -0.565 -1.100 3.172 1.00 0.00 O ATOM 141 ND2 ASN A 8 -0.007 -1.399 1.084 1.00 0.00 N ATOM 0 H ASN A 8 -2.865 -1.007 2.837 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.573 1.473 3.593 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.008 0.374 0.786 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -0.667 1.340 1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.502 -2.250 1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.044 -1.080 0.116 1.00 0.00 H new ATOM 148 N ARG A 9 -4.048 1.656 1.413 1.00 0.00 N ATOM 149 CA ARG A 9 -5.090 2.582 0.898 1.00 0.00 C ATOM 150 C ARG A 9 -5.912 3.126 2.066 1.00 0.00 C ATOM 151 O ARG A 9 -6.718 4.022 1.907 1.00 0.00 O ATOM 152 CB ARG A 9 -6.007 1.831 -0.063 1.00 0.00 C ATOM 153 CG ARG A 9 -7.060 2.792 -0.640 1.00 0.00 C ATOM 154 CD ARG A 9 -7.199 2.561 -2.147 1.00 0.00 C ATOM 155 NE ARG A 9 -7.647 1.163 -2.397 1.00 0.00 N ATOM 156 CZ ARG A 9 -8.113 0.827 -3.568 1.00 0.00 C ATOM 157 NH1 ARG A 9 -8.189 1.716 -4.520 1.00 0.00 N ATOM 158 NH2 ARG A 9 -8.505 -0.399 -3.787 1.00 0.00 N ATOM 0 H ARG A 9 -4.022 0.742 0.961 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.613 3.410 0.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.421 1.392 -0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -6.498 1.009 0.457 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -8.020 2.633 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.769 3.824 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.917 3.265 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -6.245 2.743 -2.643 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.589 0.468 -1.652 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -7.884 2.674 -4.349 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.553 1.453 -5.436 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -8.447 -1.094 -3.042 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.869 -0.662 -4.703 1.00 0.00 H new ATOM 172 N ALA A 10 -5.716 2.593 3.239 1.00 0.00 N ATOM 173 CA ALA A 10 -6.488 3.082 4.413 1.00 0.00 C ATOM 174 C ALA A 10 -6.373 4.601 4.480 1.00 0.00 C ATOM 175 O ALA A 10 -7.317 5.296 4.800 1.00 0.00 O ATOM 176 CB ALA A 10 -5.926 2.464 5.695 1.00 0.00 C ATOM 0 H ALA A 10 -5.055 1.841 3.435 1.00 0.00 H new ATOM 0 HA ALA A 10 -7.535 2.795 4.312 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -6.494 2.825 6.552 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.003 1.378 5.640 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.880 2.748 5.808 1.00 0.00 H new ATOM 182 N ALA A 11 -5.221 5.117 4.158 1.00 0.00 N ATOM 183 CA ALA A 11 -5.016 6.591 4.172 1.00 0.00 C ATOM 184 C ALA A 11 -4.516 7.005 2.791 1.00 0.00 C ATOM 185 O ALA A 11 -3.717 7.906 2.649 1.00 0.00 O ATOM 186 CB ALA A 11 -3.978 6.959 5.233 1.00 0.00 C ATOM 0 H ALA A 11 -4.403 4.574 3.882 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.948 7.104 4.409 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.831 8.039 5.239 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.328 6.635 6.213 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.033 6.466 5.004 1.00 0.00 H new ATOM 192 N LEU A 12 -4.969 6.308 1.780 1.00 0.00 N ATOM 193 CA LEU A 12 -4.534 6.585 0.383 1.00 0.00 C ATOM 194 C LEU A 12 -3.107 6.086 0.240 1.00 0.00 C ATOM 195 O LEU A 12 -2.262 6.724 -0.355 1.00 0.00 O ATOM 196 CB LEU A 12 -4.608 8.088 0.061 1.00 0.00 C ATOM 197 CG LEU A 12 -6.057 8.488 -0.250 1.00 0.00 C ATOM 198 CD1 LEU A 12 -6.510 7.858 -1.575 1.00 0.00 C ATOM 199 CD2 LEU A 12 -6.974 8.012 0.882 1.00 0.00 C ATOM 0 H LEU A 12 -5.637 5.542 1.870 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.196 6.075 -0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -4.235 8.668 0.905 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.968 8.318 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.113 9.573 -0.337 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.539 8.150 -1.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.864 8.204 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.449 6.772 -1.501 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.003 8.296 0.661 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.908 6.928 0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.664 8.473 1.820 1.00 0.00 H new ATOM 211 N GLU A 13 -2.831 4.939 0.805 1.00 0.00 N ATOM 212 CA GLU A 13 -1.457 4.389 0.728 1.00 0.00 C ATOM 213 C GLU A 13 -0.487 5.464 1.198 1.00 0.00 C ATOM 214 O GLU A 13 0.675 5.483 0.844 1.00 0.00 O ATOM 215 CB GLU A 13 -1.153 3.977 -0.706 1.00 0.00 C ATOM 216 CG GLU A 13 0.326 3.586 -0.849 1.00 0.00 C ATOM 217 CD GLU A 13 0.466 2.461 -1.878 1.00 0.00 C ATOM 218 OE1 GLU A 13 0.112 2.685 -3.025 1.00 0.00 O ATOM 219 OE2 GLU A 13 0.925 1.395 -1.502 1.00 0.00 O ATOM 0 H GLU A 13 -3.502 4.364 1.315 1.00 0.00 H new ATOM 0 HA GLU A 13 -1.358 3.508 1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.787 3.138 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.386 4.798 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.912 4.451 -1.160 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.721 3.262 0.114 1.00 0.00 H new