USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0.023) USER MOD Single : A 14 SER OG : rot -68:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 74 N LYS A 6 -6.520 4.833 -3.139 1.00 0.00 N ATOM 75 CA LYS A 6 -5.041 4.809 -3.360 1.00 0.00 C ATOM 76 C LYS A 6 -4.425 3.652 -2.571 1.00 0.00 C ATOM 77 O LYS A 6 -3.491 3.838 -1.816 1.00 0.00 O ATOM 78 CB LYS A 6 -4.410 6.119 -2.871 1.00 0.00 C ATOM 79 CG LYS A 6 -3.401 6.629 -3.906 1.00 0.00 C ATOM 80 CD LYS A 6 -4.048 6.677 -5.293 1.00 0.00 C ATOM 81 CE LYS A 6 -3.778 8.040 -5.932 1.00 0.00 C ATOM 82 NZ LYS A 6 -4.963 8.870 -5.579 1.00 0.00 N ATOM 0 HA LYS A 6 -4.851 4.686 -4.426 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.185 6.867 -2.706 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.913 5.959 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.051 7.622 -3.625 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.528 5.977 -3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.646 5.882 -5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.122 6.507 -5.212 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.858 8.481 -5.548 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.664 7.954 -7.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.853 9.822 -5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.823 8.429 -5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.042 8.939 -4.544 1.00 0.00 H new ATOM 96 N GLU A 7 -4.929 2.459 -2.729 1.00 0.00 N ATOM 97 CA GLU A 7 -4.347 1.316 -1.970 1.00 0.00 C ATOM 98 C GLU A 7 -4.788 -0.011 -2.590 1.00 0.00 C ATOM 99 O GLU A 7 -5.388 -0.842 -1.937 1.00 0.00 O ATOM 100 CB GLU A 7 -4.814 1.379 -0.516 1.00 0.00 C ATOM 101 CG GLU A 7 -3.755 0.745 0.387 1.00 0.00 C ATOM 102 CD GLU A 7 -3.645 1.546 1.685 1.00 0.00 C ATOM 103 OE1 GLU A 7 -4.447 1.309 2.573 1.00 0.00 O ATOM 104 OE2 GLU A 7 -2.762 2.383 1.769 1.00 0.00 O ATOM 0 H GLU A 7 -5.710 2.227 -3.343 1.00 0.00 H new ATOM 0 HA GLU A 7 -3.260 1.382 -2.011 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -4.985 2.415 -0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -5.763 0.855 -0.405 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -4.021 -0.289 0.607 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.792 0.725 -0.123 1.00 0.00 H new ATOM 111 N ASN A 8 -4.482 -0.228 -3.838 1.00 0.00 N ATOM 112 CA ASN A 8 -4.869 -1.511 -4.488 1.00 0.00 C ATOM 113 C ASN A 8 -3.610 -2.351 -4.705 1.00 0.00 C ATOM 114 O ASN A 8 -3.429 -2.970 -5.735 1.00 0.00 O ATOM 115 CB ASN A 8 -5.539 -1.226 -5.833 1.00 0.00 C ATOM 116 CG ASN A 8 -6.699 -2.202 -6.038 1.00 0.00 C ATOM 117 OD1 ASN A 8 -6.486 -3.370 -6.299 1.00 0.00 O ATOM 118 ND2 ASN A 8 -7.927 -1.772 -5.932 1.00 0.00 N ATOM 0 H ASN A 8 -3.980 0.428 -4.437 1.00 0.00 H new ATOM 0 HA ASN A 8 -5.570 -2.052 -3.853 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -5.904 -0.199 -5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -4.815 -1.329 -6.642 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.706 -2.416 -6.068 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.107 -0.792 -5.713 1.00 0.00 H new ATOM 125 N ILE A 9 -2.734 -2.363 -3.737 1.00 0.00 N ATOM 126 CA ILE A 9 -1.472 -3.140 -3.862 1.00 0.00 C ATOM 127 C ILE A 9 -1.689 -4.583 -3.412 1.00 0.00 C ATOM 128 O ILE A 9 -2.599 -4.887 -2.665 1.00 0.00 O ATOM 129 CB ILE A 9 -0.407 -2.506 -2.966 1.00 0.00 C ATOM 130 CG1 ILE A 9 -0.654 -0.998 -2.858 1.00 0.00 C ATOM 131 CG2 ILE A 9 0.981 -2.757 -3.554 1.00 0.00 C ATOM 132 CD1 ILE A 9 -0.895 -0.416 -4.251 1.00 0.00 C ATOM 0 H ILE A 9 -2.842 -1.861 -2.856 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.154 -3.131 -4.905 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.463 -2.953 -1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.515 -0.805 -2.219 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.203 -0.511 -2.393 1.00 0.00 H new ATOM 0 HG21 ILE A 9 1.736 -2.303 -2.912 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.159 -3.830 -3.621 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.039 -2.317 -4.549 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.071 0.657 -4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.021 -0.595 -4.877 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.766 -0.894 -4.699 1.00 0.00 H new ATOM 144 N ILE A 10 -0.832 -5.470 -3.838 1.00 0.00 N ATOM 145 CA ILE A 10 -0.951 -6.890 -3.415 1.00 0.00 C ATOM 146 C ILE A 10 -0.125 -7.096 -2.157 1.00 0.00 C ATOM 147 O ILE A 10 0.189 -8.201 -1.762 1.00 0.00 O ATOM 148 CB ILE A 10 -0.431 -7.794 -4.520 1.00 0.00 C ATOM 149 CG1 ILE A 10 -1.336 -7.642 -5.732 1.00 0.00 C ATOM 150 CG2 ILE A 10 -0.439 -9.249 -4.043 1.00 0.00 C ATOM 151 CD1 ILE A 10 -0.905 -6.421 -6.544 1.00 0.00 C ATOM 0 H ILE A 10 -0.052 -5.269 -4.464 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.995 -7.133 -3.217 1.00 0.00 H new ATOM 0 HB ILE A 10 0.590 -7.517 -4.782 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.286 -8.538 -6.350 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.372 -7.532 -5.413 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.066 -9.895 -4.838 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.200 -9.348 -3.165 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.457 -9.542 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.555 -6.314 -7.412 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.978 -5.528 -5.924 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.125 -6.550 -6.876 1.00 0.00 H new ATOM 163 N PHE A 11 0.218 -6.020 -1.534 1.00 0.00 N ATOM 164 CA PHE A 11 1.023 -6.080 -0.288 1.00 0.00 C ATOM 165 C PHE A 11 0.422 -5.114 0.725 1.00 0.00 C ATOM 166 O PHE A 11 1.070 -4.670 1.653 1.00 0.00 O ATOM 167 CB PHE A 11 2.467 -5.681 -0.599 1.00 0.00 C ATOM 168 CG PHE A 11 3.411 -6.393 0.338 1.00 0.00 C ATOM 169 CD1 PHE A 11 3.541 -7.786 0.280 1.00 0.00 C ATOM 170 CD2 PHE A 11 4.163 -5.658 1.262 1.00 0.00 C ATOM 171 CE1 PHE A 11 4.422 -8.443 1.146 1.00 0.00 C ATOM 172 CE2 PHE A 11 5.044 -6.314 2.127 1.00 0.00 C ATOM 173 CZ PHE A 11 5.174 -7.707 2.070 1.00 0.00 C ATOM 0 H PHE A 11 -0.028 -5.078 -1.837 1.00 0.00 H new ATOM 0 HA PHE A 11 1.015 -7.091 0.120 1.00 0.00 H new ATOM 0 HB2 PHE A 11 2.708 -5.932 -1.632 1.00 0.00 H new ATOM 0 HB3 PHE A 11 2.585 -4.602 -0.497 1.00 0.00 H new ATOM 0 HD1 PHE A 11 2.961 -8.353 -0.433 1.00 0.00 H new ATOM 0 HD2 PHE A 11 4.063 -4.584 1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 11 4.522 -9.517 1.102 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.624 -5.746 2.839 1.00 0.00 H new ATOM 0 HZ PHE A 11 5.854 -8.214 2.739 1.00 0.00 H new ATOM 183 N GLY A 12 -0.822 -4.792 0.544 1.00 0.00 N ATOM 184 CA GLY A 12 -1.505 -3.855 1.479 1.00 0.00 C ATOM 185 C GLY A 12 -2.373 -4.647 2.450 1.00 0.00 C ATOM 186 O GLY A 12 -3.534 -4.354 2.653 1.00 0.00 O ATOM 0 H GLY A 12 -1.404 -5.139 -0.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.767 -3.270 2.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.118 -3.149 0.919 1.00 0.00 H new ATOM 190 N VAL A 13 -1.810 -5.650 3.046 1.00 0.00 N ATOM 191 CA VAL A 13 -2.567 -6.493 4.010 1.00 0.00 C ATOM 192 C VAL A 13 -2.632 -5.802 5.375 1.00 0.00 C ATOM 193 O VAL A 13 -2.412 -6.418 6.400 1.00 0.00 O ATOM 194 CB VAL A 13 -1.832 -7.813 4.169 1.00 0.00 C ATOM 195 CG1 VAL A 13 -0.444 -7.529 4.737 1.00 0.00 C ATOM 196 CG2 VAL A 13 -2.607 -8.715 5.127 1.00 0.00 C ATOM 0 H VAL A 13 -0.839 -5.930 2.906 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.580 -6.652 3.639 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.744 -8.313 3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.098 -8.467 4.858 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.103 -6.879 4.054 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.541 -7.038 5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.080 -9.662 5.241 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.691 -8.227 6.098 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.604 -8.900 4.726 1.00 0.00 H new ATOM 206 N SER A 14 -2.923 -4.537 5.392 1.00 0.00 N ATOM 207 CA SER A 14 -3.004 -3.792 6.677 1.00 0.00 C ATOM 208 C SER A 14 -1.622 -3.736 7.330 1.00 0.00 C ATOM 209 O SER A 14 -1.353 -4.408 8.306 1.00 0.00 O ATOM 210 CB SER A 14 -3.996 -4.489 7.601 1.00 0.00 C ATOM 211 OG SER A 14 -3.683 -4.176 8.953 1.00 0.00 O ATOM 0 H SER A 14 -3.111 -3.978 4.560 1.00 0.00 H new ATOM 0 HA SER A 14 -3.344 -2.773 6.490 1.00 0.00 H new ATOM 0 HB2 SER A 14 -5.012 -4.170 7.368 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.957 -5.567 7.447 1.00 0.00 H new ATOM 0 HG SER A 14 -2.830 -4.593 9.196 1.00 0.00 H new