USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 3 SER OG : rot -27:sc= 0.0452 USER MOD Single : A 7 MET CE :methyl 150:sc= -0.62 (180deg=-2.26) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.533 -0.590 -0.701 1.00 0.00 N ATOM 34 CA SER A 3 -4.493 -1.577 -1.812 1.00 0.00 C ATOM 35 C SER A 3 -4.476 -0.924 -3.202 1.00 0.00 C ATOM 36 O SER A 3 -4.596 -1.618 -4.221 1.00 0.00 O ATOM 37 CB SER A 3 -5.650 -2.579 -1.705 1.00 0.00 C ATOM 38 OG SER A 3 -6.905 -1.922 -1.725 1.00 0.00 O ATOM 0 HA SER A 3 -3.549 -2.112 -1.704 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.596 -3.289 -2.530 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.552 -3.153 -0.784 1.00 0.00 H new ATOM 0 HG SER A 3 -6.804 -1.014 -1.371 1.00 0.00 H new ATOM 44 N ASP A 4 -4.288 0.410 -3.234 1.00 0.00 N ATOM 45 CA ASP A 4 -4.214 1.160 -4.495 1.00 0.00 C ATOM 46 C ASP A 4 -2.850 0.924 -5.148 1.00 0.00 C ATOM 47 O ASP A 4 -2.567 1.420 -6.246 1.00 0.00 O ATOM 48 CB ASP A 4 -4.467 2.663 -4.255 1.00 0.00 C ATOM 49 CG ASP A 4 -3.515 3.299 -3.249 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.519 2.882 -2.071 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.763 4.216 -3.644 1.00 0.00 O ATOM 0 H ASP A 4 -4.185 0.987 -2.399 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.992 0.804 -5.170 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.382 3.191 -5.205 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.491 2.797 -3.906 1.00 0.00 H new ATOM 56 N ASP A 5 -2.031 0.138 -4.433 1.00 0.00 N ATOM 57 CA ASP A 5 -0.685 -0.233 -4.865 1.00 0.00 C ATOM 58 C ASP A 5 -0.503 -1.744 -4.739 1.00 0.00 C ATOM 59 O ASP A 5 -0.381 -2.449 -5.747 1.00 0.00 O ATOM 60 CB ASP A 5 0.360 0.506 -4.015 1.00 0.00 C ATOM 61 CG ASP A 5 0.283 2.018 -4.165 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.509 2.525 -5.288 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.005 2.697 -3.157 1.00 0.00 O ATOM 0 H ASP A 5 -2.292 -0.259 -3.530 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.549 0.052 -5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.220 0.242 -2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.357 0.168 -4.299 1.00 0.00 H new ATOM 68 N ASP A 6 -0.509 -2.222 -3.481 1.00 0.00 N ATOM 69 CA ASP A 6 -0.372 -3.640 -3.149 1.00 0.00 C ATOM 70 C ASP A 6 -1.163 -3.957 -1.880 1.00 0.00 C ATOM 71 O ASP A 6 -2.076 -4.792 -1.897 1.00 0.00 O ATOM 72 CB ASP A 6 1.116 -4.030 -2.993 1.00 0.00 C ATOM 73 CG ASP A 6 1.880 -3.158 -2.001 1.00 0.00 C ATOM 74 OD1 ASP A 6 1.997 -1.936 -2.241 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.362 -3.703 -0.985 1.00 0.00 O ATOM 0 H ASP A 6 -0.611 -1.622 -2.662 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.780 -4.233 -3.968 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.178 -5.070 -2.671 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.602 -3.968 -3.967 1.00 0.00 H new ATOM 80 N MET A 7 -0.790 -3.272 -0.796 1.00 0.00 N ATOM 81 CA MET A 7 -1.424 -3.429 0.512 1.00 0.00 C ATOM 82 C MET A 7 -2.064 -2.117 0.963 1.00 0.00 C ATOM 83 O MET A 7 -2.132 -1.160 0.188 1.00 0.00 O ATOM 84 CB MET A 7 -0.388 -3.873 1.543 1.00 0.00 C ATOM 85 CG MET A 7 0.418 -5.090 1.111 1.00 0.00 C ATOM 86 SD MET A 7 1.436 -5.796 2.432 1.00 0.00 S ATOM 87 CE MET A 7 2.666 -4.512 2.692 1.00 0.00 C ATOM 0 H MET A 7 -0.033 -2.588 -0.803 1.00 0.00 H new ATOM 0 HA MET A 7 -2.202 -4.188 0.427 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.295 -3.046 1.739 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.895 -4.098 2.482 1.00 0.00 H new ATOM 0 HG2 MET A 7 -0.265 -5.855 0.743 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.063 -4.811 0.278 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.991 -4.525 3.732 1.00 0.00 H new ATOM 0 HE2 MET A 7 3.522 -4.691 2.042 1.00 0.00 H new ATOM 0 HE3 MET A 7 2.232 -3.540 2.460 1.00 0.00 H new ATOM 97 N GLY A 8 -2.507 -2.078 2.236 1.00 0.00 N ATOM 98 CA GLY A 8 -3.122 -0.880 2.805 1.00 0.00 C ATOM 99 C GLY A 8 -2.106 0.206 3.127 1.00 0.00 C ATOM 100 O GLY A 8 -2.398 1.134 3.891 1.00 0.00 O ATOM 0 H GLY A 8 -2.447 -2.865 2.882 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.858 -0.487 2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.660 -1.150 3.714 1.00 0.00 H new ATOM 104 N PHE A 9 -0.913 0.069 2.529 1.00 0.00 N ATOM 105 CA PHE A 9 0.191 1.000 2.703 1.00 0.00 C ATOM 106 C PHE A 9 0.153 2.070 1.609 1.00 0.00 C ATOM 107 O PHE A 9 -0.897 2.288 0.995 1.00 0.00 O ATOM 108 CB PHE A 9 1.511 0.208 2.646 1.00 0.00 C ATOM 109 CG PHE A 9 1.690 -0.838 3.732 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.698 -1.772 4.020 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.866 -0.886 4.458 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.881 -2.722 5.008 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.056 -1.833 5.447 1.00 0.00 C ATOM 114 CZ PHE A 9 2.062 -2.751 5.722 1.00 0.00 C ATOM 0 H PHE A 9 -0.694 -0.706 1.903 1.00 0.00 H new ATOM 0 HA PHE A 9 0.110 1.503 3.666 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.578 -0.285 1.676 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.341 0.913 2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.228 -1.754 3.464 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.649 -0.172 4.249 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.102 -3.439 5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.981 -1.855 6.004 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.208 -3.491 6.495 1.00 0.00 H new ATOM 124 N GLY A 10 1.295 2.723 1.366 1.00 0.00 N ATOM 125 CA GLY A 10 1.365 3.750 0.340 1.00 0.00 C ATOM 126 C GLY A 10 2.584 3.590 -0.541 1.00 0.00 C ATOM 127 O GLY A 10 3.661 4.083 -0.196 1.00 0.00 O ATOM 0 H GLY A 10 2.170 2.556 1.863 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.466 3.710 -0.275 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.385 4.733 0.812 1.00 0.00 H new ATOM 131 N LEU A 11 2.405 2.879 -1.686 1.00 0.00 N ATOM 132 CA LEU A 11 3.475 2.593 -2.678 1.00 0.00 C ATOM 133 C LEU A 11 4.429 1.514 -2.163 1.00 0.00 C ATOM 134 O LEU A 11 5.149 0.886 -2.947 1.00 0.00 O ATOM 135 CB LEU A 11 4.263 3.864 -3.043 1.00 0.00 C ATOM 136 CG LEU A 11 3.479 4.983 -3.750 1.00 0.00 C ATOM 137 CD1 LEU A 11 4.224 6.294 -3.580 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.293 4.688 -5.240 1.00 0.00 C ATOM 0 H LEU A 11 1.502 2.484 -1.949 1.00 0.00 H new ATOM 0 HA LEU A 11 2.986 2.225 -3.580 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.691 4.274 -2.128 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.097 3.576 -3.683 1.00 0.00 H new ATOM 0 HG LEU A 11 2.489 5.046 -3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.674 7.092 -4.079 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.316 6.525 -2.519 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.217 6.208 -4.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.735 5.501 -5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.269 4.598 -5.718 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.743 3.755 -5.360 1.00 0.00 H new ATOM 149 N PHE A 12 4.407 1.312 -0.834 1.00 0.00 N ATOM 150 CA PHE A 12 5.241 0.312 -0.146 1.00 0.00 C ATOM 151 C PHE A 12 4.795 -1.117 -0.468 1.00 0.00 C ATOM 152 O PHE A 12 3.613 -1.450 -0.326 1.00 0.00 O ATOM 153 CB PHE A 12 5.176 0.541 1.377 1.00 0.00 C ATOM 154 CG PHE A 12 5.877 1.787 1.900 1.00 0.00 C ATOM 155 CD1 PHE A 12 5.863 3.000 1.211 1.00 0.00 C ATOM 156 CD2 PHE A 12 6.545 1.731 3.111 1.00 0.00 C ATOM 157 CE1 PHE A 12 6.503 4.114 1.721 1.00 0.00 C ATOM 158 CE2 PHE A 12 7.187 2.843 3.624 1.00 0.00 C ATOM 159 CZ PHE A 12 7.167 4.035 2.928 1.00 0.00 C ATOM 0 H PHE A 12 3.806 1.842 -0.203 1.00 0.00 H new ATOM 0 HA PHE A 12 6.265 0.432 -0.499 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.128 0.588 1.672 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.608 -0.328 1.873 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.345 3.070 0.266 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.565 0.804 3.664 1.00 0.00 H new ATOM 0 HE1 PHE A 12 6.483 5.046 1.175 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.704 2.779 4.570 1.00 0.00 H new ATOM 0 HZ PHE A 12 7.670 4.903 3.327 1.00 0.00 H new