USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 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 GLU N :NH3+ -129:sc= -2.57! (180deg=-4.87!) USER MOD Single : A 3 SER OG : rot 12:sc= 0.571 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.086 -0.159 3.391 1.00 0.00 N ATOM 2 CA GLU A 1 -7.090 0.877 3.038 1.00 0.00 C ATOM 3 C GLU A 1 -6.932 1.293 1.571 1.00 0.00 C ATOM 4 O GLU A 1 -7.919 1.634 0.908 1.00 0.00 O ATOM 5 CB GLU A 1 -6.891 2.078 3.983 1.00 0.00 C ATOM 6 CG GLU A 1 -7.992 3.137 3.914 1.00 0.00 C ATOM 7 CD GLU A 1 -7.753 4.298 4.863 1.00 0.00 C ATOM 8 OE1 GLU A 1 -6.723 4.991 4.711 1.00 0.00 O ATOM 9 OE2 GLU A 1 -8.596 4.515 5.758 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.563 -0.966 3.841 1.00 0.00 H new ATOM 0 H2 GLU A 1 -5.601 -0.481 2.529 1.00 0.00 H new ATOM 0 H3 GLU A 1 -5.389 0.243 4.050 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.100 0.484 3.156 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.824 1.710 5.007 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.937 2.551 3.751 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -8.062 3.516 2.894 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -8.950 2.674 4.148 1.00 0.00 H new ATOM 18 N GLU A 2 -5.682 1.255 1.087 1.00 0.00 N ATOM 19 CA GLU A 2 -5.357 1.619 -0.294 1.00 0.00 C ATOM 20 C GLU A 2 -5.227 0.374 -1.175 1.00 0.00 C ATOM 21 O GLU A 2 -6.056 0.155 -2.065 1.00 0.00 O ATOM 22 CB GLU A 2 -4.064 2.456 -0.334 1.00 0.00 C ATOM 23 CG GLU A 2 -4.150 3.814 0.373 1.00 0.00 C ATOM 24 CD GLU A 2 -4.228 3.724 1.895 1.00 0.00 C ATOM 25 OE1 GLU A 2 -3.277 3.198 2.508 1.00 0.00 O ATOM 26 OE2 GLU A 2 -5.241 4.181 2.464 1.00 0.00 O ATOM 0 H GLU A 2 -4.874 0.972 1.641 1.00 0.00 H new ATOM 0 HA GLU A 2 -6.174 2.222 -0.691 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.260 1.877 0.120 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.788 2.622 -1.375 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -3.279 4.409 0.100 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -5.027 4.347 0.006 1.00 0.00 H new ATOM 33 N SER A 3 -4.176 -0.444 -0.911 1.00 0.00 N ATOM 34 CA SER A 3 -3.885 -1.704 -1.647 1.00 0.00 C ATOM 35 C SER A 3 -3.752 -1.518 -3.164 1.00 0.00 C ATOM 36 O SER A 3 -3.531 -2.496 -3.892 1.00 0.00 O ATOM 37 CB SER A 3 -4.931 -2.781 -1.336 1.00 0.00 C ATOM 38 OG SER A 3 -6.237 -2.348 -1.675 1.00 0.00 O ATOM 0 H SER A 3 -3.499 -0.246 -0.174 1.00 0.00 H new ATOM 0 HA SER A 3 -2.909 -2.032 -1.288 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.693 -3.691 -1.887 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.893 -3.032 -0.276 1.00 0.00 H new ATOM 0 HG SER A 3 -6.182 -1.527 -2.206 1.00 0.00 H new ATOM 44 N ASP A 4 -3.852 -0.262 -3.632 1.00 0.00 N ATOM 45 CA ASP A 4 -3.710 0.053 -5.058 1.00 0.00 C ATOM 46 C ASP A 4 -2.225 0.108 -5.424 1.00 0.00 C ATOM 47 O ASP A 4 -1.856 0.406 -6.568 1.00 0.00 O ATOM 48 CB ASP A 4 -4.427 1.375 -5.402 1.00 0.00 C ATOM 49 CG ASP A 4 -3.970 2.563 -4.562 1.00 0.00 C ATOM 50 OD1 ASP A 4 -4.165 2.534 -3.329 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.417 3.521 -5.145 1.00 0.00 O ATOM 0 H ASP A 4 -4.031 0.550 -3.041 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.183 -0.732 -5.648 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.263 1.603 -6.455 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.500 1.240 -5.269 1.00 0.00 H new ATOM 56 N ASP A 5 -1.392 -0.202 -4.413 1.00 0.00 N ATOM 57 CA ASP A 5 0.069 -0.218 -4.553 1.00 0.00 C ATOM 58 C ASP A 5 0.656 -1.428 -3.826 1.00 0.00 C ATOM 59 O ASP A 5 1.084 -2.395 -4.467 1.00 0.00 O ATOM 60 CB ASP A 5 0.676 1.085 -4.001 1.00 0.00 C ATOM 61 CG ASP A 5 0.191 2.324 -4.738 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.465 2.447 -5.954 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.463 3.173 -4.098 1.00 0.00 O ATOM 0 H ASP A 5 -1.717 -0.448 -3.478 1.00 0.00 H new ATOM 0 HA ASP A 5 0.316 -0.293 -5.612 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.426 1.177 -2.944 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.763 1.031 -4.068 1.00 0.00 H new ATOM 68 N ASP A 6 0.652 -1.362 -2.479 1.00 0.00 N ATOM 69 CA ASP A 6 1.155 -2.429 -1.612 1.00 0.00 C ATOM 70 C ASP A 6 0.456 -2.320 -0.253 1.00 0.00 C ATOM 71 O ASP A 6 0.975 -1.690 0.681 1.00 0.00 O ATOM 72 CB ASP A 6 2.696 -2.344 -1.461 1.00 0.00 C ATOM 73 CG ASP A 6 3.307 -3.528 -0.719 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.978 -3.724 0.473 1.00 0.00 O ATOM 75 OD2 ASP A 6 4.114 -4.258 -1.333 1.00 0.00 O ATOM 0 H ASP A 6 0.295 -0.557 -1.965 1.00 0.00 H new ATOM 0 HA ASP A 6 0.935 -3.399 -2.057 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.146 -2.276 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.950 -1.425 -0.932 1.00 0.00 H new ATOM 80 N MET A 7 -0.750 -2.929 -0.164 1.00 0.00 N ATOM 81 CA MET A 7 -1.590 -2.920 1.057 1.00 0.00 C ATOM 82 C MET A 7 -2.050 -1.498 1.405 1.00 0.00 C ATOM 83 O MET A 7 -1.913 -0.583 0.586 1.00 0.00 O ATOM 84 CB MET A 7 -0.846 -3.539 2.253 1.00 0.00 C ATOM 85 CG MET A 7 -0.446 -4.997 2.058 1.00 0.00 C ATOM 86 SD MET A 7 -1.863 -6.104 1.882 1.00 0.00 S ATOM 87 CE MET A 7 -1.037 -7.680 1.677 1.00 0.00 C ATOM 0 H MET A 7 -1.169 -3.442 -0.940 1.00 0.00 H new ATOM 0 HA MET A 7 -2.470 -3.528 0.846 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.051 -2.952 2.451 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.478 -3.463 3.138 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.184 -5.079 1.172 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.156 -5.319 2.908 1.00 0.00 H new ATOM 0 HE1 MET A 7 -1.781 -8.468 1.556 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.399 -7.644 0.794 1.00 0.00 H new ATOM 0 HE3 MET A 7 -0.428 -7.888 2.556 1.00 0.00 H new ATOM 97 N GLY A 8 -2.579 -1.321 2.630 1.00 0.00 N ATOM 98 CA GLY A 8 -3.039 -0.013 3.087 1.00 0.00 C ATOM 99 C GLY A 8 -1.897 0.855 3.590 1.00 0.00 C ATOM 100 O GLY A 8 -2.114 1.776 4.385 1.00 0.00 O ATOM 0 H GLY A 8 -2.695 -2.070 3.313 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.548 0.497 2.269 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.771 -0.145 3.884 1.00 0.00 H new ATOM 104 N PHE A 9 -0.683 0.538 3.112 1.00 0.00 N ATOM 105 CA PHE A 9 0.536 1.249 3.475 1.00 0.00 C ATOM 106 C PHE A 9 0.774 2.446 2.537 1.00 0.00 C ATOM 107 O PHE A 9 0.053 3.444 2.628 1.00 0.00 O ATOM 108 CB PHE A 9 1.708 0.250 3.447 1.00 0.00 C ATOM 109 CG PHE A 9 1.649 -0.855 4.489 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.495 -1.608 4.709 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.770 -1.143 5.247 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.471 -2.611 5.659 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.750 -2.146 6.198 1.00 0.00 C ATOM 114 CZ PHE A 9 1.599 -2.880 6.405 1.00 0.00 C ATOM 0 H PHE A 9 -0.527 -0.228 2.457 1.00 0.00 H new ATOM 0 HA PHE A 9 0.445 1.661 4.480 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.749 -0.208 2.459 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.638 0.803 3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.392 -1.404 4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.676 -0.575 5.093 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.431 -3.184 5.817 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.636 -2.356 6.780 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.582 -3.663 7.149 1.00 0.00 H new ATOM 124 N GLY A 10 1.770 2.343 1.641 1.00 0.00 N ATOM 125 CA GLY A 10 2.059 3.427 0.709 1.00 0.00 C ATOM 126 C GLY A 10 3.218 3.117 -0.218 1.00 0.00 C ATOM 127 O GLY A 10 4.357 3.507 0.063 1.00 0.00 O ATOM 0 H GLY A 10 2.377 1.528 1.549 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.170 3.634 0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.283 4.333 1.272 1.00 0.00 H new ATOM 131 N LEU A 11 2.916 2.419 -1.337 1.00 0.00 N ATOM 132 CA LEU A 11 3.908 2.029 -2.367 1.00 0.00 C ATOM 133 C LEU A 11 5.122 1.271 -1.783 1.00 0.00 C ATOM 134 O LEU A 11 6.278 1.690 -1.947 1.00 0.00 O ATOM 135 CB LEU A 11 4.356 3.276 -3.166 1.00 0.00 C ATOM 136 CG LEU A 11 3.273 3.974 -4.019 1.00 0.00 C ATOM 137 CD1 LEU A 11 2.175 4.620 -3.167 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.911 5.017 -4.911 1.00 0.00 C ATOM 0 H LEU A 11 1.969 2.108 -1.553 1.00 0.00 H new ATOM 0 HA LEU A 11 3.416 1.328 -3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.759 4.005 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.173 2.983 -3.825 1.00 0.00 H new ATOM 0 HG LEU A 11 2.798 3.203 -4.626 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.442 5.095 -3.818 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.684 3.855 -2.565 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.617 5.370 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.141 5.504 -5.509 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.418 5.761 -4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.634 4.538 -5.571 1.00 0.00 H new ATOM 149 N PHE A 12 4.831 0.148 -1.107 1.00 0.00 N ATOM 150 CA PHE A 12 5.855 -0.704 -0.492 1.00 0.00 C ATOM 151 C PHE A 12 6.226 -1.870 -1.410 1.00 0.00 C ATOM 152 O PHE A 12 7.042 -2.725 -1.041 1.00 0.00 O ATOM 153 CB PHE A 12 5.343 -1.221 0.865 1.00 0.00 C ATOM 154 CG PHE A 12 5.207 -0.165 1.948 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.666 1.089 1.692 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.629 -0.443 3.230 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.555 2.035 2.690 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.521 0.497 4.239 1.00 0.00 C ATOM 159 CZ PHE A 12 4.984 1.740 3.967 1.00 0.00 C ATOM 0 H PHE A 12 3.879 -0.193 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 12 6.757 -0.112 -0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.371 -1.691 0.714 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.021 -1.997 1.220 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.327 1.327 0.695 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.052 -1.412 3.451 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.133 3.005 2.472 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.856 0.259 5.238 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.900 2.478 4.751 1.00 0.00 H new ATOM 169 N ASP A 13 5.624 -1.883 -2.610 1.00 0.00 N ATOM 170 CA ASP A 13 5.873 -2.925 -3.610 1.00 0.00 C ATOM 171 C ASP A 13 6.937 -2.459 -4.608 1.00 0.00 C ATOM 172 O ASP A 13 7.867 -3.242 -4.891 1.00 0.00 O ATOM 173 CB ASP A 13 4.563 -3.282 -4.338 1.00 0.00 C ATOM 174 CG ASP A 13 4.681 -4.489 -5.265 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.966 -5.603 -4.770 1.00 0.00 O ATOM 176 OD2 ASP A 13 4.486 -4.317 -6.487 1.00 0.00 O ATOM 177 OXT ASP A 13 6.827 -1.314 -5.096 1.00 0.00 O ATOM 0 H ASP A 13 4.955 -1.174 -2.910 1.00 0.00 H new ATOM 0 HA ASP A 13 6.244 -3.818 -3.107 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.789 -3.480 -3.597 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.235 -2.420 -4.919 1.00 0.00 H new TER 182 ASP A 13