USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 68 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 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.245) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 3 -0.218 5.122 -0.666 1.00 0.00 N ATOM 47 CA GLU A 3 -1.668 5.093 -1.025 1.00 0.00 C ATOM 48 C GLU A 3 -1.905 4.026 -2.100 1.00 0.00 C ATOM 49 O GLU A 3 -2.935 3.381 -2.127 1.00 0.00 O ATOM 50 CB GLU A 3 -2.119 6.465 -1.530 1.00 0.00 C ATOM 51 CG GLU A 3 -3.646 6.495 -1.641 1.00 0.00 C ATOM 52 CD GLU A 3 -4.083 7.783 -2.341 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.444 8.153 -3.312 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.050 8.378 -1.894 1.00 0.00 O ATOM 0 HA GLU A 3 -2.252 4.846 -0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.778 7.245 -0.848 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.670 6.672 -2.501 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.997 5.628 -2.200 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.094 6.438 -0.649 1.00 0.00 H new ATOM 61 N ASN A 4 -0.956 3.805 -2.966 1.00 0.00 N ATOM 62 CA ASN A 4 -1.144 2.750 -4.001 1.00 0.00 C ATOM 63 C ASN A 4 -1.163 1.393 -3.289 1.00 0.00 C ATOM 64 O ASN A 4 -2.062 0.593 -3.473 1.00 0.00 O ATOM 65 CB ASN A 4 0.017 2.802 -5.015 1.00 0.00 C ATOM 66 CG ASN A 4 -0.342 3.727 -6.183 1.00 0.00 C ATOM 67 OD1 ASN A 4 -0.553 4.908 -5.997 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.420 3.232 -7.388 1.00 0.00 N ATOM 0 H ASN A 4 -0.067 4.303 -3.003 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.078 2.905 -4.542 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.923 3.159 -4.524 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.230 1.800 -5.387 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.658 3.837 -8.174 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.243 2.240 -7.544 1.00 0.00 H new ATOM 75 N LEU A 5 -0.186 1.137 -2.461 1.00 0.00 N ATOM 76 CA LEU A 5 -0.164 -0.159 -1.725 1.00 0.00 C ATOM 77 C LEU A 5 -1.422 -0.246 -0.863 1.00 0.00 C ATOM 78 O LEU A 5 -2.025 -1.291 -0.721 1.00 0.00 O ATOM 79 CB LEU A 5 1.076 -0.230 -0.828 1.00 0.00 C ATOM 80 CG LEU A 5 2.351 -0.203 -1.682 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.561 -0.017 -0.762 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.502 -1.519 -2.467 1.00 0.00 C ATOM 0 H LEU A 5 0.593 1.765 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.133 -0.987 -2.434 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.078 0.609 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.049 -1.141 -0.230 1.00 0.00 H new ATOM 0 HG LEU A 5 2.288 0.621 -2.393 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.473 0.003 -1.359 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.463 0.922 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.610 -0.844 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.411 -1.482 -3.067 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.561 -2.354 -1.769 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.641 -1.653 -3.121 1.00 0.00 H new ATOM 94 N LYS A 6 -1.826 0.856 -0.292 1.00 0.00 N ATOM 95 CA LYS A 6 -3.049 0.861 0.554 1.00 0.00 C ATOM 96 C LYS A 6 -4.217 0.294 -0.253 1.00 0.00 C ATOM 97 O LYS A 6 -5.069 -0.399 0.267 1.00 0.00 O ATOM 98 CB LYS A 6 -3.367 2.301 0.954 1.00 0.00 C ATOM 99 CG LYS A 6 -4.564 2.328 1.905 1.00 0.00 C ATOM 100 CD LYS A 6 -4.857 3.778 2.295 1.00 0.00 C ATOM 101 CE LYS A 6 -6.045 3.822 3.254 1.00 0.00 C ATOM 102 NZ LYS A 6 -7.289 3.463 2.518 1.00 0.00 N ATOM 0 H LYS A 6 -1.357 1.758 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.889 0.254 1.445 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.500 2.753 1.435 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.584 2.894 0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.436 1.883 1.425 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.352 1.734 2.794 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.980 4.223 2.766 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.074 4.368 1.404 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.885 3.129 4.080 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.140 4.818 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.118 3.749 3.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.304 3.954 1.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.315 2.435 2.361 1.00 0.00 H new ATOM 116 N ASP A 7 -4.254 0.586 -1.526 1.00 0.00 N ATOM 117 CA ASP A 7 -5.358 0.067 -2.382 1.00 0.00 C ATOM 118 C ASP A 7 -5.210 -1.442 -2.526 1.00 0.00 C ATOM 119 O ASP A 7 -6.170 -2.180 -2.432 1.00 0.00 O ATOM 120 CB ASP A 7 -5.294 0.726 -3.761 1.00 0.00 C ATOM 121 CG ASP A 7 -5.467 2.238 -3.618 1.00 0.00 C ATOM 122 OD1 ASP A 7 -5.386 2.721 -2.501 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.679 2.889 -4.628 1.00 0.00 O ATOM 0 H ASP A 7 -3.566 1.163 -2.010 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.319 0.298 -1.922 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.339 0.503 -4.237 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.074 0.320 -4.405 1.00 0.00 H new ATOM 128 N SER A 8 -4.015 -1.916 -2.742 1.00 0.00 N ATOM 129 CA SER A 8 -3.821 -3.383 -2.875 1.00 0.00 C ATOM 130 C SER A 8 -4.357 -4.074 -1.619 1.00 0.00 C ATOM 131 O SER A 8 -4.954 -5.130 -1.691 1.00 0.00 O ATOM 132 CB SER A 8 -2.332 -3.686 -3.035 1.00 0.00 C ATOM 133 OG SER A 8 -1.892 -3.216 -4.302 1.00 0.00 O ATOM 0 H SER A 8 -3.169 -1.353 -2.832 1.00 0.00 H new ATOM 0 HA SER A 8 -4.357 -3.750 -3.750 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.764 -3.206 -2.238 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.156 -4.758 -2.951 1.00 0.00 H new ATOM 0 HG SER A 8 -0.937 -3.407 -4.408 1.00 0.00 H new ATOM 139 N GLY A 9 -4.168 -3.480 -0.469 1.00 0.00 N ATOM 140 CA GLY A 9 -4.693 -4.103 0.784 1.00 0.00 C ATOM 141 C GLY A 9 -3.704 -5.139 1.323 1.00 0.00 C ATOM 142 O GLY A 9 -3.919 -5.730 2.362 1.00 0.00 O ATOM 0 H GLY A 9 -3.676 -2.596 -0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.867 -3.332 1.535 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.654 -4.578 0.586 1.00 0.00 H new ATOM 146 N LEU A 10 -2.614 -5.357 0.639 1.00 0.00 N ATOM 147 CA LEU A 10 -1.610 -6.346 1.133 1.00 0.00 C ATOM 148 C LEU A 10 -0.607 -5.618 2.037 1.00 0.00 C ATOM 149 O LEU A 10 0.418 -6.153 2.408 1.00 0.00 O ATOM 150 CB LEU A 10 -0.873 -6.969 -0.056 1.00 0.00 C ATOM 151 CG LEU A 10 -1.883 -7.398 -1.125 1.00 0.00 C ATOM 152 CD1 LEU A 10 -1.138 -7.995 -2.321 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.839 -8.446 -0.542 1.00 0.00 C ATOM 0 H LEU A 10 -2.374 -4.895 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.111 -7.136 1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.168 -6.251 -0.476 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.292 -7.830 0.275 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.456 -6.529 -1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.856 -8.300 -3.082 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.463 -7.248 -2.739 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.563 -8.862 -1.996 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.556 -8.749 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.269 -9.315 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.372 -8.020 0.308 1.00 0.00 H new ATOM 165 N PHE A 11 -0.906 -4.392 2.386 1.00 0.00 N ATOM 166 CA PHE A 11 0.009 -3.595 3.263 1.00 0.00 C ATOM 167 C PHE A 11 -0.822 -2.858 4.316 1.00 0.00 C ATOM 168 O PHE A 11 -1.303 -3.511 5.227 1.00 0.00 O ATOM 169 CB PHE A 11 0.760 -2.572 2.402 1.00 0.00 C ATOM 170 CG PHE A 11 1.899 -3.247 1.676 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.644 -3.980 0.515 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.208 -3.135 2.161 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.694 -4.603 -0.166 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.260 -3.760 1.481 1.00 0.00 C ATOM 175 CZ PHE A 11 4.002 -4.494 0.317 1.00 0.00 C ATOM 176 OXT PHE A 11 -0.963 -1.653 4.191 1.00 0.00 O ATOM 0 H PHE A 11 -1.754 -3.903 2.098 1.00 0.00 H new ATOM 0 HA PHE A 11 0.722 -4.256 3.756 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.078 -2.118 1.683 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.143 -1.767 3.030 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.634 -4.066 0.143 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.406 -2.567 3.058 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.495 -5.168 -1.065 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.270 -3.676 1.854 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.813 -4.976 -0.208 1.00 0.00 H new