USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.930 0.178 -1.814 1.00 0.00 N ATOM 54 CA MET A 4 8.584 -0.430 -1.656 1.00 0.00 C ATOM 55 C MET A 4 8.442 -1.196 -0.278 1.00 0.00 C ATOM 56 O MET A 4 7.693 -2.164 -0.169 1.00 0.00 O ATOM 57 CB MET A 4 8.156 -1.242 -2.902 1.00 0.00 C ATOM 58 CG MET A 4 9.144 -2.339 -3.258 1.00 0.00 C ATOM 59 SD MET A 4 8.459 -3.467 -4.499 1.00 0.00 S ATOM 60 CE MET A 4 9.830 -4.624 -4.681 1.00 0.00 C ATOM 0 HA MET A 4 7.855 0.379 -1.601 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.177 -1.686 -2.722 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.049 -0.567 -3.751 1.00 0.00 H new ATOM 0 HG2 MET A 4 10.064 -1.894 -3.637 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.407 -2.899 -2.361 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.568 -5.387 -5.414 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.717 -4.087 -5.017 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.035 -5.099 -3.722 1.00 0.00 H new ATOM 70 N LEU A 5 9.133 -0.739 0.790 1.00 0.00 N ATOM 71 CA LEU A 5 9.085 -1.302 2.158 1.00 0.00 C ATOM 72 C LEU A 5 7.829 -0.715 2.871 1.00 0.00 C ATOM 73 O LEU A 5 6.910 -1.451 3.238 1.00 0.00 O ATOM 74 CB LEU A 5 10.478 -1.243 2.827 1.00 0.00 C ATOM 75 CG LEU A 5 10.993 0.142 3.265 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.675 0.468 4.734 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.493 0.221 3.019 1.00 0.00 C ATOM 0 H LEU A 5 9.762 0.061 0.721 1.00 0.00 H new ATOM 0 HA LEU A 5 8.912 -2.377 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.458 -1.889 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.203 -1.669 2.134 1.00 0.00 H new ATOM 0 HG LEU A 5 10.470 0.888 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.064 1.456 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.595 0.455 4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.140 -0.276 5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.861 1.199 3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.998 -0.555 3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.696 0.075 1.958 1.00 0.00 H new ATOM 89 N LYS A 6 7.813 0.625 3.005 1.00 0.00 N ATOM 90 CA LYS A 6 6.715 1.418 3.583 1.00 0.00 C ATOM 91 C LYS A 6 5.645 1.711 2.486 1.00 0.00 C ATOM 92 O LYS A 6 4.455 1.685 2.805 1.00 0.00 O ATOM 93 CB LYS A 6 7.319 2.696 4.224 1.00 0.00 C ATOM 94 CG LYS A 6 6.346 3.464 5.144 1.00 0.00 C ATOM 95 CD LYS A 6 6.987 4.710 5.792 1.00 0.00 C ATOM 96 CE LYS A 6 6.072 5.480 6.765 1.00 0.00 C ATOM 97 NZ LYS A 6 4.966 6.189 6.092 1.00 0.00 N ATOM 0 H LYS A 6 8.595 1.205 2.702 1.00 0.00 H new ATOM 0 HA LYS A 6 6.197 0.872 4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.202 2.418 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.654 3.364 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.473 3.770 4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.991 2.795 5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.885 4.401 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.305 5.389 5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.657 4.782 7.492 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.671 6.201 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.390 6.686 6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.355 6.878 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.373 5.503 5.583 1.00 0.00 H new ATOM 110 N GLU A 7 6.051 1.995 1.221 1.00 0.00 N ATOM 111 CA GLU A 7 5.116 2.231 0.088 1.00 0.00 C ATOM 112 C GLU A 7 4.268 0.973 -0.225 1.00 0.00 C ATOM 113 O GLU A 7 3.097 1.168 -0.553 1.00 0.00 O ATOM 114 CB GLU A 7 5.839 2.810 -1.154 1.00 0.00 C ATOM 115 CG GLU A 7 6.370 4.249 -0.969 1.00 0.00 C ATOM 116 CD GLU A 7 7.176 4.758 -2.165 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.394 4.925 -2.135 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.385 5.020 -3.255 1.00 0.00 O ATOM 0 H GLU A 7 7.034 2.067 0.958 1.00 0.00 H new ATOM 0 HA GLU A 7 4.410 3.001 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.674 2.158 -1.411 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.151 2.795 -2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.528 4.919 -0.796 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.995 4.286 -0.077 1.00 0.00 H new ATOM 126 N ASN A 8 4.798 -0.278 -0.161 1.00 0.00 N ATOM 127 CA ASN A 8 3.947 -1.490 -0.388 1.00 0.00 C ATOM 128 C ASN A 8 2.863 -1.601 0.739 1.00 0.00 C ATOM 129 O ASN A 8 1.688 -1.827 0.447 1.00 0.00 O ATOM 130 CB ASN A 8 4.782 -2.793 -0.441 1.00 0.00 C ATOM 131 CG ASN A 8 4.022 -4.072 -0.852 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.590 -4.856 -0.008 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.843 -4.305 -2.145 1.00 0.00 N ATOM 0 H ASN A 8 5.778 -0.477 0.039 1.00 0.00 H new ATOM 0 HA ASN A 8 3.465 -1.370 -1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.606 -2.644 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.223 -2.957 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.343 -5.141 -2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.205 -3.648 -2.836 1.00 0.00 H new ATOM 140 N VAL A 9 3.283 -1.417 2.010 1.00 0.00 N ATOM 141 CA VAL A 9 2.414 -1.424 3.208 1.00 0.00 C ATOM 142 C VAL A 9 1.367 -0.228 3.280 1.00 0.00 C ATOM 143 O VAL A 9 0.528 -0.210 4.182 1.00 0.00 O ATOM 144 CB VAL A 9 3.422 -1.659 4.400 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.579 -0.501 5.411 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.076 -2.954 5.148 1.00 0.00 C ATOM 0 H VAL A 9 4.264 -1.255 2.237 1.00 0.00 H new ATOM 0 HA VAL A 9 1.670 -2.220 3.220 1.00 0.00 H new ATOM 0 HB VAL A 9 4.392 -1.729 3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.297 -0.784 6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.935 0.389 4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.615 -0.290 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.781 -3.101 5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.065 -2.884 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.137 -3.798 4.461 1.00 0.00 H new ATOM 156 N ASP A 10 1.463 0.757 2.356 1.00 0.00 N ATOM 157 CA ASP A 10 0.591 1.921 2.172 1.00 0.00 C ATOM 158 C ASP A 10 -0.342 1.614 0.939 1.00 0.00 C ATOM 159 O ASP A 10 -1.497 2.020 0.963 1.00 0.00 O ATOM 160 CB ASP A 10 1.441 3.191 1.968 1.00 0.00 C ATOM 161 CG ASP A 10 0.724 4.488 2.365 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.776 4.970 3.496 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.022 5.036 1.322 1.00 0.00 O ATOM 0 H ASP A 10 2.217 0.749 1.669 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.027 2.105 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.358 3.101 2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.735 3.256 0.920 1.00 0.00 H new ATOM 169 N TYR A 11 0.168 0.929 -0.122 1.00 0.00 N ATOM 170 CA TYR A 11 -0.568 0.510 -1.338 1.00 0.00 C ATOM 171 C TYR A 11 -1.696 -0.544 -1.112 1.00 0.00 C ATOM 172 O TYR A 11 -2.741 -0.442 -1.757 1.00 0.00 O ATOM 173 CB TYR A 11 0.451 0.007 -2.391 1.00 0.00 C ATOM 174 CG TYR A 11 -0.088 0.053 -3.831 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.059 1.252 -4.550 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.689 -1.076 -4.398 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.588 1.310 -5.838 1.00 0.00 C ATOM 178 CE2 TYR A 11 -1.217 -1.016 -5.686 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.161 0.175 -6.409 1.00 0.00 C ATOM 180 OH TYR A 11 -1.692 0.236 -7.672 1.00 0.00 O ATOM 0 H TYR A 11 1.147 0.644 -0.149 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.100 1.394 -1.690 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.355 0.613 -2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.736 -1.017 -2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.375 2.136 -4.106 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.744 -1.997 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.554 2.235 -6.394 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.670 -1.893 -6.125 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.050 -0.642 -7.919 1.00 0.00 H new ATOM 190 N ILE A 12 -1.468 -1.568 -0.257 1.00 0.00 N ATOM 191 CA ILE A 12 -2.476 -2.615 0.092 1.00 0.00 C ATOM 192 C ILE A 12 -3.649 -1.919 0.841 1.00 0.00 C ATOM 193 O ILE A 12 -4.803 -2.074 0.427 1.00 0.00 O ATOM 194 CB ILE A 12 -1.818 -3.882 0.740 1.00 0.00 C ATOM 195 CG1 ILE A 12 -1.165 -4.863 -0.286 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.773 -4.722 1.627 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.073 -4.368 -1.047 1.00 0.00 C ATOM 0 H ILE A 12 -0.575 -1.698 0.218 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.930 -3.068 -0.790 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.046 -3.430 1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.891 -5.774 0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.923 -5.138 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.234 -5.578 2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.146 -4.106 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.612 -5.074 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.421 -5.149 -1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.185 -3.478 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.863 -4.125 -0.337 1.00 0.00 H new ATOM 209 N GLN A 13 -3.345 -1.162 1.919 1.00 0.00 N ATOM 210 CA GLN A 13 -4.348 -0.387 2.673 1.00 0.00 C ATOM 211 C GLN A 13 -5.016 0.709 1.766 1.00 0.00 C ATOM 212 O GLN A 13 -6.191 1.008 1.990 1.00 0.00 O ATOM 213 CB GLN A 13 -3.762 0.147 4.003 1.00 0.00 C ATOM 214 CG GLN A 13 -2.581 1.138 3.907 1.00 0.00 C ATOM 215 CD GLN A 13 -2.044 1.627 5.263 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.699 0.840 6.144 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.931 2.933 5.450 1.00 0.00 N ATOM 0 H GLN A 13 -2.398 -1.073 2.288 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.161 -1.050 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.566 0.633 4.556 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.438 -0.708 4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.768 0.662 3.359 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.896 2.003 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.219 3.580 4.716 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.556 3.292 6.328 1.00 0.00 H new ATOM 226 N LYS A 14 -4.301 1.283 0.752 1.00 0.00 N ATOM 227 CA LYS A 14 -4.888 2.279 -0.182 1.00 0.00 C ATOM 228 C LYS A 14 -5.951 1.639 -1.142 1.00 0.00 C ATOM 229 O LYS A 14 -7.038 2.204 -1.291 1.00 0.00 O ATOM 230 CB LYS A 14 -3.768 3.042 -0.938 1.00 0.00 C ATOM 231 CG LYS A 14 -4.246 4.195 -1.850 1.00 0.00 C ATOM 232 CD LYS A 14 -3.119 4.993 -2.538 1.00 0.00 C ATOM 233 CE LYS A 14 -2.337 4.205 -3.608 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.328 5.048 -4.274 1.00 0.00 N ATOM 0 H LYS A 14 -3.321 1.070 0.566 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.438 3.013 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.070 3.447 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.213 2.328 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.900 3.783 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.847 4.883 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.550 5.880 -3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.420 5.339 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.848 3.348 -3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.031 3.812 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.822 4.485 -4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.798 5.852 -4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.651 5.403 -3.568 1.00 0.00 H new