USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 54 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0.073) USER MOD Single : A 12 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-0.98) USER MOD Single : A 14 THR OG1 : rot -100:sc= -0.0802 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 5.050 0.917 8.204 1.00 0.00 N ATOM 58 CA GLU A 6 5.848 1.609 7.199 1.00 0.00 C ATOM 59 C GLU A 6 4.986 2.570 6.387 1.00 0.00 C ATOM 60 O GLU A 6 5.460 3.613 5.934 1.00 0.00 O ATOM 61 CB GLU A 6 6.522 0.599 6.268 1.00 0.00 C ATOM 62 CG GLU A 6 7.910 1.020 5.816 1.00 0.00 C ATOM 63 CD GLU A 6 7.914 1.614 4.422 1.00 0.00 C ATOM 64 OE1 GLU A 6 8.018 0.840 3.447 1.00 0.00 O ATOM 65 OE2 GLU A 6 7.812 2.853 4.304 1.00 0.00 O ATOM 0 HA GLU A 6 6.616 2.186 7.715 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.591 -0.362 6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.893 0.450 5.390 1.00 0.00 H new ATOM 0 HG2 GLU A 6 8.311 1.750 6.519 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.574 0.156 5.841 1.00 0.00 H new ATOM 72 N THR A 7 3.719 2.212 6.207 1.00 0.00 N ATOM 73 CA THR A 7 2.791 3.044 5.449 1.00 0.00 C ATOM 74 C THR A 7 1.346 2.724 5.820 1.00 0.00 C ATOM 75 O THR A 7 0.684 1.933 5.150 1.00 0.00 O ATOM 76 CB THR A 7 3.001 2.840 3.947 1.00 0.00 C ATOM 77 OG1 THR A 7 3.438 1.521 3.676 1.00 0.00 O ATOM 78 CG2 THR A 7 4.015 3.793 3.351 1.00 0.00 C ATOM 0 H THR A 7 3.311 1.352 6.575 1.00 0.00 H new ATOM 0 HA THR A 7 2.989 4.086 5.699 1.00 0.00 H new ATOM 0 HB THR A 7 2.031 3.035 3.490 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.565 1.410 2.711 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.117 3.595 2.284 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.681 4.820 3.500 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.979 3.651 3.840 1.00 0.00 H new ATOM 83 N GLU A 8 0.866 3.343 6.893 1.00 0.00 N ATOM 84 CA GLU A 8 -0.500 3.125 7.354 1.00 0.00 C ATOM 85 C GLU A 8 -1.485 3.980 6.562 1.00 0.00 C ATOM 86 O GLU A 8 -1.443 5.209 6.621 1.00 0.00 O ATOM 87 CB GLU A 8 -0.615 3.444 8.846 1.00 0.00 C ATOM 88 CG GLU A 8 -0.343 4.902 9.178 1.00 0.00 C ATOM 89 CD GLU A 8 -1.615 5.697 9.402 1.00 0.00 C ATOM 90 OE1 GLU A 8 -2.617 5.099 9.848 1.00 0.00 O ATOM 91 OE2 GLU A 8 -1.610 6.915 9.129 1.00 0.00 O ATOM 0 H GLU A 8 1.403 4.000 7.460 1.00 0.00 H new ATOM 0 HA GLU A 8 -0.747 2.075 7.194 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -1.616 3.182 9.189 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.085 2.817 9.398 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.278 4.957 10.072 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.226 5.355 8.366 1.00 0.00 H new ATOM 98 N ASN A 9 -2.370 3.320 5.821 1.00 0.00 N ATOM 99 CA ASN A 9 -3.366 4.021 5.018 1.00 0.00 C ATOM 100 C ASN A 9 -2.696 4.918 3.981 1.00 0.00 C ATOM 101 O ASN A 9 -2.571 6.125 4.181 1.00 0.00 O ATOM 102 CB ASN A 9 -4.283 4.853 5.915 1.00 0.00 C ATOM 103 CG ASN A 9 -5.079 3.999 6.881 1.00 0.00 C ATOM 104 OD1 ASN A 9 -4.600 3.652 7.961 1.00 0.00 O ATOM 105 ND2 ASN A 9 -6.302 3.655 6.496 1.00 0.00 N ATOM 0 H ASN A 9 -2.418 2.303 5.760 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.964 3.275 4.494 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.684 5.569 6.477 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.969 5.429 5.294 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -6.885 3.080 7.104 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -6.658 3.965 5.592 1.00 0.00 H new ATOM 110 N PHE A 10 -2.268 4.318 2.876 1.00 0.00 N ATOM 111 CA PHE A 10 -1.611 5.063 1.808 1.00 0.00 C ATOM 112 C PHE A 10 -2.626 5.898 1.026 1.00 0.00 C ATOM 113 O PHE A 10 -2.820 7.079 1.311 1.00 0.00 O ATOM 114 CB PHE A 10 -0.868 4.100 0.873 1.00 0.00 C ATOM 115 CG PHE A 10 -0.421 4.727 -0.420 1.00 0.00 C ATOM 116 CD1 PHE A 10 0.546 5.719 -0.427 1.00 0.00 C ATOM 117 CD2 PHE A 10 -0.970 4.323 -1.626 1.00 0.00 C ATOM 118 CE1 PHE A 10 0.957 6.296 -1.614 1.00 0.00 C ATOM 119 CE2 PHE A 10 -0.564 4.896 -2.816 1.00 0.00 C ATOM 120 CZ PHE A 10 0.401 5.884 -2.810 1.00 0.00 C ATOM 0 H PHE A 10 -2.364 3.319 2.696 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.887 5.744 2.255 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.004 3.704 1.394 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.517 3.253 0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.983 6.045 0.505 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.725 3.551 -1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.712 7.068 -1.607 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.001 4.572 -3.749 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.720 6.334 -3.738 1.00 0.00 H new ATOM 130 N VAL A 11 -3.269 5.279 0.039 1.00 0.00 N ATOM 131 CA VAL A 11 -4.259 5.970 -0.780 1.00 0.00 C ATOM 132 C VAL A 11 -5.266 4.989 -1.366 1.00 0.00 C ATOM 133 O VAL A 11 -6.475 5.157 -1.216 1.00 0.00 O ATOM 134 CB VAL A 11 -3.597 6.751 -1.933 1.00 0.00 C ATOM 135 CG1 VAL A 11 -4.604 7.675 -2.600 1.00 0.00 C ATOM 136 CG2 VAL A 11 -2.393 7.536 -1.432 1.00 0.00 C ATOM 0 H VAL A 11 -3.122 4.301 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 11 -4.773 6.673 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 11 -3.247 6.034 -2.675 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.118 8.218 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.429 7.086 -3.000 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.988 8.385 -1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.942 8.079 -2.262 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.713 8.243 -0.667 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.661 6.848 -1.008 1.00 0.00 H new ATOM 140 N HIS A 12 -4.754 3.965 -2.036 1.00 0.00 N ATOM 141 CA HIS A 12 -5.599 2.947 -2.651 1.00 0.00 C ATOM 142 C HIS A 12 -4.756 1.909 -3.391 1.00 0.00 C ATOM 143 O HIS A 12 -4.907 0.708 -3.172 1.00 0.00 O ATOM 144 CB HIS A 12 -6.600 3.594 -3.614 1.00 0.00 C ATOM 145 CG HIS A 12 -7.994 3.661 -3.071 1.00 0.00 C ATOM 146 ND1 HIS A 12 -8.748 2.540 -2.793 1.00 0.00 N ATOM 147 CD2 HIS A 12 -8.772 4.724 -2.754 1.00 0.00 C ATOM 148 CE1 HIS A 12 -9.929 2.910 -2.329 1.00 0.00 C ATOM 149 NE2 HIS A 12 -9.968 4.229 -2.295 1.00 0.00 N ATOM 0 H HIS A 12 -3.754 3.816 -2.168 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.148 2.441 -1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -6.263 4.603 -3.852 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.609 3.032 -4.548 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.502 5.766 -2.845 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.726 2.246 -2.029 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -10.759 4.790 -1.979 1.00 0.00 H new ATOM 158 N PRO A 13 -3.853 2.359 -4.283 1.00 0.00 N ATOM 159 CA PRO A 13 -2.989 1.456 -5.053 1.00 0.00 C ATOM 160 C PRO A 13 -2.130 0.569 -4.156 1.00 0.00 C ATOM 161 O PRO A 13 -1.631 -0.470 -4.589 1.00 0.00 O ATOM 162 CB PRO A 13 -2.104 2.404 -5.870 1.00 0.00 C ATOM 163 CG PRO A 13 -2.857 3.689 -5.914 1.00 0.00 C ATOM 164 CD PRO A 13 -3.600 3.773 -4.612 1.00 0.00 C ATOM 0 HA PRO A 13 -3.571 0.767 -5.665 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -1.128 2.534 -5.403 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.928 2.015 -6.873 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -2.180 4.535 -6.033 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -3.545 3.710 -6.759 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.009 4.267 -3.841 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.528 4.336 -4.712 1.00 0.00 H new ATOM 172 N THR A 14 -1.960 0.984 -2.904 1.00 0.00 N ATOM 173 CA THR A 14 -1.161 0.228 -1.946 1.00 0.00 C ATOM 174 C THR A 14 -1.650 -1.214 -1.841 1.00 0.00 C ATOM 175 O THR A 14 -2.609 -1.604 -2.506 1.00 0.00 O ATOM 176 CB THR A 14 -1.213 0.896 -0.571 1.00 0.00 C ATOM 177 OG1 THR A 14 -0.367 0.225 0.346 1.00 0.00 O ATOM 178 CG2 THR A 14 -2.604 0.927 0.025 1.00 0.00 C ATOM 0 H THR A 14 -2.366 1.841 -2.529 1.00 0.00 H new ATOM 0 HA THR A 14 -0.131 0.216 -2.301 1.00 0.00 H new ATOM 0 HB THR A 14 -0.881 1.921 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.903 -0.369 0.912 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.571 1.414 1.000 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.271 1.482 -0.635 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.973 -0.092 0.140 1.00 0.00 H new ATOM 183 N GLY A 15 -0.983 -2.000 -1.003 1.00 0.00 N ATOM 184 CA GLY A 15 -1.364 -3.389 -0.826 1.00 0.00 C ATOM 185 C GLY A 15 -0.335 -4.178 -0.043 1.00 0.00 C ATOM 186 O GLY A 15 0.835 -3.799 0.017 1.00 0.00 O ATOM 0 H GLY A 15 -0.185 -1.700 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.323 -3.436 -0.310 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.505 -3.851 -1.803 1.00 0.00 H new