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 -121:sc= 0.0841 USER MOD Single : A 9 ASN : amide:sc= -0.734 K(o=-0.73,f=-1.9!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0883 X(o=-0.088,f=-0.24) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N GLU A 6 7.358 6.207 -1.872 1.00 0.00 N ATOM 58 CA GLU A 6 7.093 7.236 -0.873 1.00 0.00 C ATOM 59 C GLU A 6 6.362 6.652 0.332 1.00 0.00 C ATOM 60 O GLU A 6 6.516 7.132 1.456 1.00 0.00 O ATOM 61 CB GLU A 6 6.266 8.369 -1.485 1.00 0.00 C ATOM 62 CG GLU A 6 7.038 9.212 -2.486 1.00 0.00 C ATOM 63 CD GLU A 6 8.177 9.981 -1.846 1.00 0.00 C ATOM 64 OE1 GLU A 6 7.933 11.101 -1.351 1.00 0.00 O ATOM 65 OE2 GLU A 6 9.313 9.463 -1.840 1.00 0.00 O ATOM 0 HA GLU A 6 8.050 7.634 -0.536 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.392 7.944 -1.978 1.00 0.00 H new ATOM 0 HB3 GLU A 6 5.900 9.013 -0.686 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.435 8.566 -3.269 1.00 0.00 H new ATOM 0 HG3 GLU A 6 6.356 9.913 -2.967 1.00 0.00 H new ATOM 72 N THR A 7 5.567 5.614 0.091 1.00 0.00 N ATOM 73 CA THR A 7 4.814 4.965 1.158 1.00 0.00 C ATOM 74 C THR A 7 4.132 3.700 0.651 1.00 0.00 C ATOM 75 O THR A 7 4.120 2.673 1.330 1.00 0.00 O ATOM 76 CB THR A 7 3.771 5.926 1.732 1.00 0.00 C ATOM 77 OG1 THR A 7 2.891 5.245 2.608 1.00 0.00 O ATOM 78 CG2 THR A 7 2.931 6.601 0.670 1.00 0.00 C ATOM 0 H THR A 7 5.428 5.205 -0.833 1.00 0.00 H new ATOM 0 HA THR A 7 5.514 4.687 1.946 1.00 0.00 H new ATOM 0 HB THR A 7 4.341 6.690 2.260 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.971 5.335 2.283 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.212 7.269 1.145 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.577 7.176 0.006 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.398 5.845 0.093 1.00 0.00 H new ATOM 83 N GLU A 8 3.565 3.782 -0.547 1.00 0.00 N ATOM 84 CA GLU A 8 2.880 2.644 -1.149 1.00 0.00 C ATOM 85 C GLU A 8 1.721 2.179 -0.272 1.00 0.00 C ATOM 86 O GLU A 8 1.385 0.995 -0.248 1.00 0.00 O ATOM 87 CB GLU A 8 3.860 1.491 -1.373 1.00 0.00 C ATOM 88 CG GLU A 8 3.501 0.609 -2.557 1.00 0.00 C ATOM 89 CD GLU A 8 4.624 -0.335 -2.942 1.00 0.00 C ATOM 90 OE1 GLU A 8 5.035 -1.148 -2.088 1.00 0.00 O ATOM 91 OE2 GLU A 8 5.092 -0.261 -4.098 1.00 0.00 O ATOM 0 H GLU A 8 3.566 4.625 -1.121 1.00 0.00 H new ATOM 0 HA GLU A 8 2.479 2.962 -2.111 1.00 0.00 H new ATOM 0 HB2 GLU A 8 4.859 1.899 -1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.899 0.878 -0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.610 0.029 -2.316 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.251 1.238 -3.411 1.00 0.00 H new ATOM 98 N ASN A 9 1.116 3.119 0.447 1.00 0.00 N ATOM 99 CA ASN A 9 -0.005 2.805 1.325 1.00 0.00 C ATOM 100 C ASN A 9 -0.612 4.076 1.908 1.00 0.00 C ATOM 101 O ASN A 9 -0.085 4.647 2.864 1.00 0.00 O ATOM 102 CB ASN A 9 0.449 1.878 2.455 1.00 0.00 C ATOM 103 CG ASN A 9 -0.699 1.444 3.344 1.00 0.00 C ATOM 104 OD1 ASN A 9 -1.366 2.271 3.965 1.00 0.00 O ATOM 105 ND2 ASN A 9 -0.936 0.139 3.409 1.00 0.00 N ATOM 0 H ASN A 9 1.383 4.103 0.439 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.767 2.299 0.733 1.00 0.00 H new ATOM 0 HB2 ASN A 9 0.927 0.997 2.028 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.200 2.387 3.059 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.696 -0.213 3.991 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.358 -0.511 2.877 1.00 0.00 H new ATOM 110 N PHE A 10 -1.724 4.516 1.327 1.00 0.00 N ATOM 111 CA PHE A 10 -2.403 5.721 1.789 1.00 0.00 C ATOM 112 C PHE A 10 -3.910 5.608 1.584 1.00 0.00 C ATOM 113 O PHE A 10 -4.690 5.816 2.514 1.00 0.00 O ATOM 114 CB PHE A 10 -1.867 6.949 1.051 1.00 0.00 C ATOM 115 CG PHE A 10 -1.754 6.755 -0.435 1.00 0.00 C ATOM 116 CD1 PHE A 10 -0.700 6.035 -0.974 1.00 0.00 C ATOM 117 CD2 PHE A 10 -2.701 7.292 -1.291 1.00 0.00 C ATOM 118 CE1 PHE A 10 -0.593 5.854 -2.340 1.00 0.00 C ATOM 119 CE2 PHE A 10 -2.600 7.116 -2.658 1.00 0.00 C ATOM 120 CZ PHE A 10 -1.544 6.396 -3.183 1.00 0.00 C ATOM 0 H PHE A 10 -2.174 4.056 0.535 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.206 5.833 2.855 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -2.523 7.797 1.250 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.886 7.204 1.452 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.047 5.610 -0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.528 7.855 -0.885 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.233 5.290 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.345 7.540 -3.315 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.462 6.257 -4.251 1.00 0.00 H new ATOM 130 N VAL A 11 -4.313 5.277 0.362 1.00 0.00 N ATOM 131 CA VAL A 11 -5.727 5.136 0.036 1.00 0.00 C ATOM 132 C VAL A 11 -5.935 4.127 -1.088 1.00 0.00 C ATOM 133 O VAL A 11 -6.797 3.254 -1.002 1.00 0.00 O ATOM 134 CB VAL A 11 -6.346 6.484 -0.380 1.00 0.00 C ATOM 135 CG1 VAL A 11 -7.855 6.359 -0.521 1.00 0.00 C ATOM 136 CG2 VAL A 11 -5.985 7.568 0.624 1.00 0.00 C ATOM 0 H VAL A 11 -3.681 5.101 -0.419 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.224 4.779 0.938 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.937 6.767 -1.350 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.274 7.321 -0.815 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.089 5.614 -1.281 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -8.285 6.052 0.432 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.430 8.513 0.315 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.364 7.293 1.608 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.901 7.675 0.670 1.00 0.00 H new ATOM 140 N HIS A 12 -5.138 4.257 -2.141 1.00 0.00 N ATOM 141 CA HIS A 12 -5.231 3.359 -3.286 1.00 0.00 C ATOM 142 C HIS A 12 -4.527 2.033 -3.002 1.00 0.00 C ATOM 143 O HIS A 12 -5.152 0.972 -3.029 1.00 0.00 O ATOM 144 CB HIS A 12 -4.625 4.018 -4.528 1.00 0.00 C ATOM 145 CG HIS A 12 -5.642 4.657 -5.421 1.00 0.00 C ATOM 146 ND1 HIS A 12 -6.749 3.989 -5.902 1.00 0.00 N ATOM 147 CD2 HIS A 12 -5.718 5.914 -5.921 1.00 0.00 C ATOM 148 CE1 HIS A 12 -7.459 4.806 -6.660 1.00 0.00 C ATOM 149 NE2 HIS A 12 -6.855 5.979 -6.687 1.00 0.00 N ATOM 0 H HIS A 12 -4.419 4.976 -2.226 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.286 3.154 -3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.904 4.772 -4.214 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -4.075 3.268 -5.096 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.015 6.715 -5.749 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -8.377 4.556 -7.171 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -7.181 6.801 -7.195 1.00 0.00 H new ATOM 158 N PRO A 13 -3.212 2.074 -2.726 1.00 0.00 N ATOM 159 CA PRO A 13 -2.427 0.870 -2.439 1.00 0.00 C ATOM 160 C PRO A 13 -2.669 0.329 -1.031 1.00 0.00 C ATOM 161 O PRO A 13 -2.171 -0.740 -0.677 1.00 0.00 O ATOM 162 CB PRO A 13 -0.986 1.354 -2.585 1.00 0.00 C ATOM 163 CG PRO A 13 -1.037 2.798 -2.226 1.00 0.00 C ATOM 164 CD PRO A 13 -2.386 3.297 -2.674 1.00 0.00 C ATOM 0 HA PRO A 13 -2.689 0.045 -3.102 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.315 0.805 -1.925 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.621 1.211 -3.602 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -0.908 2.937 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -0.235 3.350 -2.717 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -2.795 4.027 -1.976 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -2.330 3.784 -3.648 1.00 0.00 H new ATOM 172 N THR A 14 -3.432 1.069 -0.231 1.00 0.00 N ATOM 173 CA THR A 14 -3.732 0.655 1.135 1.00 0.00 C ATOM 174 C THR A 14 -4.404 -0.715 1.156 1.00 0.00 C ATOM 175 O THR A 14 -5.546 -0.864 0.721 1.00 0.00 O ATOM 176 CB THR A 14 -4.631 1.688 1.818 1.00 0.00 C ATOM 177 OG1 THR A 14 -4.817 1.364 3.185 1.00 0.00 O ATOM 178 CG2 THR A 14 -6.000 1.805 1.184 1.00 0.00 C ATOM 0 H THR A 14 -3.853 1.957 -0.505 1.00 0.00 H new ATOM 0 HA THR A 14 -2.791 0.585 1.680 1.00 0.00 H new ATOM 0 HB THR A 14 -4.114 2.641 1.703 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.393 2.037 3.605 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.585 2.554 1.717 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.894 2.102 0.141 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.509 0.843 1.237 1.00 0.00 H new ATOM 183 N GLY A 15 -3.688 -1.713 1.663 1.00 0.00 N ATOM 184 CA GLY A 15 -4.231 -3.056 1.731 1.00 0.00 C ATOM 185 C GLY A 15 -3.158 -4.122 1.627 1.00 0.00 C ATOM 186 O GLY A 15 -2.224 -3.997 0.834 1.00 0.00 O ATOM 0 H GLY A 15 -2.741 -1.615 2.028 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.771 -3.179 2.670 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -4.954 -3.193 0.927 1.00 0.00 H new