USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ 160:sc= -0.18 (180deg=-0.919) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.950 6.758 -3.320 1.00 0.00 N ATOM 2 CA ILE A 1 3.003 5.884 -2.729 1.00 0.00 C ATOM 3 C ILE A 1 2.351 4.904 -1.746 1.00 0.00 C ATOM 4 O ILE A 1 1.658 3.979 -2.134 1.00 0.00 O ATOM 5 CB ILE A 1 4.036 6.754 -1.989 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.315 7.908 -1.279 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.054 7.321 -2.988 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.320 8.733 -0.479 1.00 0.00 C ATOM 0 H1 ILE A 1 2.389 7.618 -3.707 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.461 6.246 -4.082 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.264 7.021 -2.584 1.00 0.00 H new ATOM 0 HA ILE A 1 3.505 5.326 -3.519 1.00 0.00 H new ATOM 0 HB ILE A 1 4.560 6.143 -1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.813 8.540 -2.011 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.545 7.514 -0.616 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.781 7.935 -2.457 1.00 0.00 H new ATOM 0 HG22 ILE A 1 5.568 6.501 -3.489 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.536 7.930 -3.729 1.00 0.00 H new ATOM 0 HD11 ILE A 1 3.802 9.551 0.023 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.802 8.098 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 1 5.074 9.140 -1.152 1.00 0.00 H new ATOM 22 N ARG A 2 2.558 5.108 -0.471 1.00 0.00 N ATOM 23 CA ARG A 2 1.941 4.203 0.533 1.00 0.00 C ATOM 24 C ARG A 2 0.446 4.117 0.247 1.00 0.00 C ATOM 25 O ARG A 2 -0.239 3.221 0.697 1.00 0.00 O ATOM 26 CB ARG A 2 2.166 4.769 1.938 1.00 0.00 C ATOM 27 CG ARG A 2 1.892 3.684 2.989 1.00 0.00 C ATOM 28 CD ARG A 2 1.587 4.329 4.344 1.00 0.00 C ATOM 29 NE ARG A 2 1.542 3.269 5.390 1.00 0.00 N ATOM 30 CZ ARG A 2 1.556 3.592 6.654 1.00 0.00 C ATOM 31 NH1 ARG A 2 1.579 4.849 7.007 1.00 0.00 N ATOM 32 NH2 ARG A 2 1.542 2.658 7.565 1.00 0.00 N ATOM 0 H ARG A 2 3.127 5.862 -0.086 1.00 0.00 H new ATOM 0 HA ARG A 2 2.391 3.212 0.475 1.00 0.00 H new ATOM 0 HB2 ARG A 2 3.190 5.130 2.034 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.510 5.623 2.105 1.00 0.00 H new ATOM 0 HG2 ARG A 2 1.051 3.066 2.674 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.756 3.026 3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.351 5.067 4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.634 4.857 4.303 1.00 0.00 H new ATOM 0 HE ARG A 2 1.500 2.287 5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.586 5.579 6.294 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.590 5.101 7.995 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.520 1.676 7.289 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.553 2.909 8.553 1.00 0.00 H new ATOM 46 N GLU A 3 -0.062 5.043 -0.525 1.00 0.00 N ATOM 47 CA GLU A 3 -1.506 5.018 -0.870 1.00 0.00 C ATOM 48 C GLU A 3 -1.707 3.996 -1.988 1.00 0.00 C ATOM 49 O GLU A 3 -2.760 3.401 -2.123 1.00 0.00 O ATOM 50 CB GLU A 3 -1.955 6.406 -1.335 1.00 0.00 C ATOM 51 CG GLU A 3 -3.479 6.442 -1.463 1.00 0.00 C ATOM 52 CD GLU A 3 -4.109 6.522 -0.071 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.364 6.543 0.896 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.326 6.565 0.004 1.00 0.00 O ATOM 0 H GLU A 3 0.466 5.816 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.100 4.742 0.001 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.623 7.163 -0.624 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.495 6.645 -2.294 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.784 7.301 -2.061 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.832 5.551 -1.982 1.00 0.00 H new ATOM 61 N ASN A 4 -0.687 3.760 -2.767 1.00 0.00 N ATOM 62 CA ASN A 4 -0.803 2.749 -3.852 1.00 0.00 C ATOM 63 C ASN A 4 -0.887 1.369 -3.194 1.00 0.00 C ATOM 64 O ASN A 4 -1.777 0.580 -3.469 1.00 0.00 O ATOM 65 CB ASN A 4 0.434 2.828 -4.758 1.00 0.00 C ATOM 66 CG ASN A 4 0.132 2.179 -6.109 1.00 0.00 C ATOM 67 OD1 ASN A 4 0.451 1.027 -6.329 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.476 2.875 -7.032 1.00 0.00 N ATOM 0 H ASN A 4 0.219 4.223 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.689 2.931 -4.460 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.724 3.869 -4.902 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.276 2.325 -4.283 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.683 2.452 -7.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.744 3.842 -6.848 1.00 0.00 H new ATOM 75 N LEU A 5 0.023 1.086 -2.302 1.00 0.00 N ATOM 76 CA LEU A 5 -0.015 -0.225 -1.600 1.00 0.00 C ATOM 77 C LEU A 5 -1.322 -0.300 -0.811 1.00 0.00 C ATOM 78 O LEU A 5 -1.951 -1.334 -0.716 1.00 0.00 O ATOM 79 CB LEU A 5 1.169 -0.332 -0.628 1.00 0.00 C ATOM 80 CG LEU A 5 2.491 -0.073 -1.363 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.603 0.126 -0.333 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.838 -1.269 -2.257 1.00 0.00 C ATOM 0 H LEU A 5 0.788 1.704 -2.031 1.00 0.00 H new ATOM 0 HA LEU A 5 0.047 -1.039 -2.323 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.049 0.388 0.182 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.186 -1.323 -0.174 1.00 0.00 H new ATOM 0 HG LEU A 5 2.391 0.818 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.546 0.311 -0.847 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.363 0.979 0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.694 -0.770 0.282 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.778 -1.076 -2.774 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.939 -2.164 -1.644 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.045 -1.418 -2.989 1.00 0.00 H new ATOM 94 N LYS A 6 -1.732 0.808 -0.254 1.00 0.00 N ATOM 95 CA LYS A 6 -2.999 0.843 0.527 1.00 0.00 C ATOM 96 C LYS A 6 -4.147 0.333 -0.341 1.00 0.00 C ATOM 97 O LYS A 6 -5.059 -0.319 0.128 1.00 0.00 O ATOM 98 CB LYS A 6 -3.289 2.285 0.933 1.00 0.00 C ATOM 99 CG LYS A 6 -4.461 2.322 1.913 1.00 0.00 C ATOM 100 CD LYS A 6 -4.634 3.751 2.440 1.00 0.00 C ATOM 101 CE LYS A 6 -6.014 3.904 3.077 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.034 5.140 3.908 1.00 0.00 N ATOM 0 H LYS A 6 -1.237 1.698 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.902 0.214 1.412 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.405 2.728 1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.522 2.881 0.051 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.374 1.991 1.419 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.280 1.636 2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.858 3.975 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.518 4.465 1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.781 3.958 2.304 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.243 3.034 3.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.972 5.250 4.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.311 5.069 4.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.833 5.965 3.308 1.00 0.00 H new ATOM 116 N ASP A 7 -4.105 0.627 -1.612 1.00 0.00 N ATOM 117 CA ASP A 7 -5.185 0.164 -2.524 1.00 0.00 C ATOM 118 C ASP A 7 -5.126 -1.357 -2.629 1.00 0.00 C ATOM 119 O ASP A 7 -6.127 -2.032 -2.506 1.00 0.00 O ATOM 120 CB ASP A 7 -4.993 0.789 -3.908 1.00 0.00 C ATOM 121 CG ASP A 7 -4.836 2.305 -3.761 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.501 2.869 -2.906 1.00 0.00 O ATOM 123 OD2 ASP A 7 -4.055 2.874 -4.502 1.00 0.00 O ATOM 0 H ASP A 7 -3.366 1.170 -2.058 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.156 0.466 -2.132 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.113 0.366 -4.392 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.848 0.560 -4.545 1.00 0.00 H new ATOM 128 N SER A 8 -3.962 -1.907 -2.835 1.00 0.00 N ATOM 129 CA SER A 8 -3.864 -3.391 -2.923 1.00 0.00 C ATOM 130 C SER A 8 -4.416 -4.006 -1.632 1.00 0.00 C ATOM 131 O SER A 8 -5.052 -5.043 -1.653 1.00 0.00 O ATOM 132 CB SER A 8 -2.402 -3.797 -3.106 1.00 0.00 C ATOM 133 OG SER A 8 -1.871 -3.143 -4.251 1.00 0.00 O ATOM 0 H SER A 8 -3.084 -1.400 -2.945 1.00 0.00 H new ATOM 0 HA SER A 8 -4.442 -3.750 -3.775 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.825 -3.530 -2.221 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.325 -4.878 -3.222 1.00 0.00 H new ATOM 0 HG SER A 8 -0.933 -3.401 -4.369 1.00 0.00 H new ATOM 139 N GLY A 9 -4.200 -3.367 -0.511 1.00 0.00 N ATOM 140 CA GLY A 9 -4.735 -3.909 0.774 1.00 0.00 C ATOM 141 C GLY A 9 -3.825 -5.013 1.317 1.00 0.00 C ATOM 142 O GLY A 9 -4.085 -5.584 2.357 1.00 0.00 O ATOM 0 H GLY A 9 -3.677 -2.495 -0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.818 -3.106 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.739 -4.303 0.618 1.00 0.00 H new ATOM 146 N LEU A 10 -2.755 -5.316 0.635 1.00 0.00 N ATOM 147 CA LEU A 10 -1.828 -6.378 1.128 1.00 0.00 C ATOM 148 C LEU A 10 -0.777 -5.735 2.036 1.00 0.00 C ATOM 149 O LEU A 10 0.224 -6.336 2.375 1.00 0.00 O ATOM 150 CB LEU A 10 -1.137 -7.049 -0.063 1.00 0.00 C ATOM 151 CG LEU A 10 -2.164 -7.335 -1.161 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.463 -7.999 -2.350 1.00 0.00 C ATOM 153 CD2 LEU A 10 -3.250 -8.270 -0.620 1.00 0.00 C ATOM 0 H LEU A 10 -2.481 -4.875 -0.243 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.388 -7.129 1.685 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.348 -6.404 -0.449 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.662 -7.977 0.255 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.622 -6.400 -1.482 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.192 -8.204 -3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.692 -7.332 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.005 -8.934 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.980 -8.472 -1.404 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.796 -9.207 -0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.748 -7.798 0.227 1.00 0.00 H new ATOM 165 N PHE A 11 -1.003 -4.509 2.427 1.00 0.00 N ATOM 166 CA PHE A 11 -0.037 -3.789 3.309 1.00 0.00 C ATOM 167 C PHE A 11 -0.811 -3.063 4.411 1.00 0.00 C ATOM 168 O PHE A 11 -1.986 -3.352 4.571 1.00 0.00 O ATOM 169 CB PHE A 11 0.737 -2.767 2.469 1.00 0.00 C ATOM 170 CG PHE A 11 1.831 -3.460 1.687 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.513 -4.157 0.519 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.157 -3.400 2.128 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.520 -4.799 -0.211 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.165 -4.041 1.399 1.00 0.00 C ATOM 175 CZ PHE A 11 3.847 -4.741 0.230 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.217 -2.231 5.077 1.00 0.00 O ATOM 0 H PHE A 11 -1.828 -3.968 2.169 1.00 0.00 H new ATOM 0 HA PHE A 11 0.659 -4.497 3.759 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.058 -2.257 1.786 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.169 -2.005 3.117 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.489 -4.201 0.179 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.403 -2.860 3.030 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.273 -5.338 -1.113 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.189 -3.995 1.739 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.625 -5.236 -0.332 1.00 0.00 H new TER 186 PHE A 11