USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 ASN : amide:sc= -0.322 K(o=-0.32,f=-2!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.299 K(o=-0.3,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.584 -14.481 -15.681 1.00 0.00 N ATOM 60 CA GLU A 5 2.814 -13.850 -15.128 1.00 0.00 C ATOM 61 C GLU A 5 3.104 -12.555 -15.891 1.00 0.00 C ATOM 62 O GLU A 5 2.963 -11.468 -15.365 1.00 0.00 O ATOM 63 CB GLU A 5 3.996 -14.809 -15.285 1.00 0.00 C ATOM 64 CG GLU A 5 4.146 -15.649 -14.015 1.00 0.00 C ATOM 65 CD GLU A 5 5.204 -15.017 -13.108 1.00 0.00 C ATOM 66 OE1 GLU A 5 5.623 -13.909 -13.401 1.00 0.00 O ATOM 67 OE2 GLU A 5 5.578 -15.652 -12.135 1.00 0.00 O ATOM 0 HA GLU A 5 2.666 -13.628 -14.071 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.839 -15.458 -16.146 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.911 -14.247 -15.472 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.192 -15.710 -13.491 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.434 -16.668 -14.272 1.00 0.00 H new ATOM 74 N ASN A 6 3.504 -12.661 -17.128 1.00 0.00 N ATOM 75 CA ASN A 6 3.800 -11.438 -17.925 1.00 0.00 C ATOM 76 C ASN A 6 2.498 -10.681 -18.198 1.00 0.00 C ATOM 77 O ASN A 6 2.508 -9.532 -18.592 1.00 0.00 O ATOM 78 CB ASN A 6 4.441 -11.841 -19.254 1.00 0.00 C ATOM 79 CG ASN A 6 5.834 -11.219 -19.362 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.105 -10.198 -18.761 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.735 -11.794 -20.111 1.00 0.00 N ATOM 0 H ASN A 6 3.639 -13.543 -17.622 1.00 0.00 H new ATOM 0 HA ASN A 6 4.484 -10.797 -17.369 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.510 -12.927 -19.321 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.818 -11.509 -20.085 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.667 -11.386 -20.192 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.508 -12.651 -20.615 1.00 0.00 H new ATOM 88 N TYR A 7 1.378 -11.317 -17.993 1.00 0.00 N ATOM 89 CA TYR A 7 0.074 -10.637 -18.242 1.00 0.00 C ATOM 90 C TYR A 7 -0.091 -9.463 -17.275 1.00 0.00 C ATOM 91 O TYR A 7 -0.119 -8.315 -17.672 1.00 0.00 O ATOM 92 CB TYR A 7 -1.067 -11.633 -18.030 1.00 0.00 C ATOM 93 CG TYR A 7 -2.387 -10.898 -18.032 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.760 -10.134 -19.143 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.235 -10.980 -16.920 1.00 0.00 C ATOM 96 CE1 TYR A 7 -3.983 -9.452 -19.144 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.458 -10.299 -16.923 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.833 -9.535 -18.035 1.00 0.00 C ATOM 99 OH TYR A 7 -6.039 -8.863 -18.036 1.00 0.00 O ATOM 0 H TYR A 7 1.308 -12.280 -17.663 1.00 0.00 H new ATOM 0 HA TYR A 7 0.052 -10.266 -19.267 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.057 -12.386 -18.818 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.933 -12.159 -17.085 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.105 -10.070 -19.999 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.946 -11.568 -16.061 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.271 -8.861 -20.001 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.113 -10.363 -16.067 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.506 -9.028 -17.191 1.00 0.00 H new ATOM 109 N GLU A 8 -0.207 -9.743 -16.006 1.00 0.00 N ATOM 110 CA GLU A 8 -0.379 -8.647 -15.012 1.00 0.00 C ATOM 111 C GLU A 8 0.842 -7.724 -15.044 1.00 0.00 C ATOM 112 O GLU A 8 0.725 -6.522 -14.909 1.00 0.00 O ATOM 113 CB GLU A 8 -0.523 -9.250 -13.615 1.00 0.00 C ATOM 114 CG GLU A 8 -1.981 -9.146 -13.160 1.00 0.00 C ATOM 115 CD GLU A 8 -2.027 -8.882 -11.654 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.013 -9.083 -11.007 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.075 -8.483 -11.174 1.00 0.00 O ATOM 0 H GLU A 8 -0.190 -10.685 -15.614 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.272 -8.072 -15.258 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.207 -10.293 -13.624 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.126 -8.727 -12.913 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.484 -8.342 -13.697 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.513 -10.068 -13.395 1.00 0.00 H new ATOM 124 N LEU A 9 2.012 -8.272 -15.219 1.00 0.00 N ATOM 125 CA LEU A 9 3.236 -7.423 -15.257 1.00 0.00 C ATOM 126 C LEU A 9 3.121 -6.407 -16.397 1.00 0.00 C ATOM 127 O LEU A 9 3.721 -5.351 -16.365 1.00 0.00 O ATOM 128 CB LEU A 9 4.463 -8.308 -15.486 1.00 0.00 C ATOM 129 CG LEU A 9 5.717 -7.582 -14.998 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.249 -8.269 -13.739 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.786 -7.625 -16.092 1.00 0.00 C ATOM 0 H LEU A 9 2.174 -9.272 -15.337 1.00 0.00 H new ATOM 0 HA LEU A 9 3.339 -6.894 -14.309 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.347 -9.252 -14.954 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.558 -8.548 -16.545 1.00 0.00 H new ATOM 0 HG LEU A 9 5.471 -6.545 -14.768 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.143 -7.751 -13.392 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.487 -8.241 -12.960 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.496 -9.306 -13.967 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.681 -7.108 -15.746 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.031 -8.662 -16.320 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.408 -7.136 -16.990 1.00 0.00 H new ATOM 143 N TYR A 10 2.354 -6.720 -17.406 1.00 0.00 N ATOM 144 CA TYR A 10 2.203 -5.776 -18.551 1.00 0.00 C ATOM 145 C TYR A 10 1.193 -4.683 -18.188 1.00 0.00 C ATOM 146 O TYR A 10 1.452 -3.507 -18.347 1.00 0.00 O ATOM 147 CB TYR A 10 1.706 -6.544 -19.776 1.00 0.00 C ATOM 148 CG TYR A 10 1.517 -5.595 -20.936 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.277 -4.422 -21.015 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.579 -5.890 -21.933 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.099 -3.544 -22.091 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.403 -5.013 -23.009 1.00 0.00 C ATOM 153 CZ TYR A 10 1.164 -3.839 -23.090 1.00 0.00 C ATOM 154 OH TYR A 10 0.989 -2.976 -24.151 1.00 0.00 O ATOM 0 H TYR A 10 1.825 -7.588 -17.487 1.00 0.00 H new ATOM 0 HA TYR A 10 3.166 -5.316 -18.773 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.422 -7.321 -20.044 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.765 -7.043 -19.546 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.000 -4.194 -20.246 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.008 -6.794 -21.871 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.684 -2.638 -22.150 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.320 -5.241 -23.778 1.00 0.00 H new ATOM 0 HH TYR A 10 0.303 -3.333 -24.753 1.00 0.00 H new ATOM 164 N GLN A 11 0.043 -5.062 -17.703 1.00 0.00 N ATOM 165 CA GLN A 11 -0.985 -4.046 -17.334 1.00 0.00 C ATOM 166 C GLN A 11 -0.388 -3.038 -16.349 1.00 0.00 C ATOM 167 O GLN A 11 -0.551 -1.842 -16.496 1.00 0.00 O ATOM 168 CB GLN A 11 -2.179 -4.746 -16.679 1.00 0.00 C ATOM 169 CG GLN A 11 -3.141 -5.241 -17.760 1.00 0.00 C ATOM 170 CD GLN A 11 -4.583 -4.967 -17.326 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.829 -4.608 -16.192 1.00 0.00 O ATOM 172 NE2 GLN A 11 -5.552 -5.124 -18.186 1.00 0.00 N ATOM 0 H GLN A 11 -0.230 -6.032 -17.546 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.312 -3.523 -18.233 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.834 -5.584 -16.073 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.693 -4.058 -16.008 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.933 -4.739 -18.705 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.997 -6.308 -17.928 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.345 -5.425 -19.138 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.516 -4.945 -17.906 1.00 0.00 H new ATOM 181 N VAL A 12 0.296 -3.508 -15.344 1.00 0.00 N ATOM 182 CA VAL A 12 0.897 -2.575 -14.348 1.00 0.00 C ATOM 183 C VAL A 12 1.937 -1.685 -15.032 1.00 0.00 C ATOM 184 O VAL A 12 2.091 -0.527 -14.697 1.00 0.00 O ATOM 185 CB VAL A 12 1.570 -3.381 -13.236 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.798 -4.102 -13.796 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.002 -2.435 -12.113 1.00 0.00 C ATOM 0 H VAL A 12 0.466 -4.498 -15.168 1.00 0.00 H new ATOM 0 HA VAL A 12 0.112 -1.949 -13.923 1.00 0.00 H new ATOM 0 HB VAL A 12 0.867 -4.116 -12.844 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.276 -4.676 -13.002 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.491 -4.775 -14.596 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.503 -3.369 -14.189 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.482 -3.008 -11.319 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.705 -1.700 -12.506 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.127 -1.922 -11.713 1.00 0.00 H new ATOM 197 N GLU A 13 2.656 -2.214 -15.985 1.00 0.00 N ATOM 198 CA GLU A 13 3.687 -1.393 -16.681 1.00 0.00 C ATOM 199 C GLU A 13 3.033 -0.148 -17.286 1.00 0.00 C ATOM 200 O GLU A 13 3.458 0.965 -17.046 1.00 0.00 O ATOM 201 CB GLU A 13 4.335 -2.222 -17.794 1.00 0.00 C ATOM 202 CG GLU A 13 5.806 -2.468 -17.455 1.00 0.00 C ATOM 203 CD GLU A 13 6.693 -1.846 -18.535 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.279 -0.857 -19.117 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.772 -2.370 -18.763 1.00 0.00 O ATOM 0 H GLU A 13 2.574 -3.177 -16.311 1.00 0.00 H new ATOM 0 HA GLU A 13 4.449 -1.088 -15.964 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.813 -3.172 -17.906 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.253 -1.699 -18.747 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.043 -2.036 -16.483 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.999 -3.538 -17.384 1.00 0.00 H new