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 Set 1.1: A 7 TYR OH : rot 59:sc= 1.01 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.876 K(o=1.9,f=-0.87) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.693 -14.635 -15.750 1.00 0.00 N ATOM 60 CA GLU A 5 2.573 -13.715 -14.976 1.00 0.00 C ATOM 61 C GLU A 5 2.832 -12.443 -15.789 1.00 0.00 C ATOM 62 O GLU A 5 2.408 -11.364 -15.422 1.00 0.00 O ATOM 63 CB GLU A 5 3.904 -14.411 -14.683 1.00 0.00 C ATOM 64 CG GLU A 5 4.039 -14.642 -13.178 1.00 0.00 C ATOM 65 CD GLU A 5 4.397 -13.325 -12.488 1.00 0.00 C ATOM 66 OE1 GLU A 5 3.869 -12.303 -12.897 1.00 0.00 O ATOM 67 OE2 GLU A 5 5.193 -13.359 -11.564 1.00 0.00 O ATOM 0 HA GLU A 5 2.084 -13.451 -14.038 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.954 -15.362 -15.213 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.732 -13.801 -15.044 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.105 -15.034 -12.775 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.809 -15.388 -12.982 1.00 0.00 H new ATOM 74 N ASN A 6 3.529 -12.560 -16.886 1.00 0.00 N ATOM 75 CA ASN A 6 3.818 -11.358 -17.719 1.00 0.00 C ATOM 76 C ASN A 6 2.520 -10.600 -18.004 1.00 0.00 C ATOM 77 O ASN A 6 2.488 -9.386 -18.003 1.00 0.00 O ATOM 78 CB ASN A 6 4.453 -11.795 -19.040 1.00 0.00 C ATOM 79 CG ASN A 6 5.975 -11.817 -18.895 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.670 -11.052 -19.533 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.529 -12.669 -18.075 1.00 0.00 N ATOM 0 H ASN A 6 3.911 -13.436 -17.242 1.00 0.00 H new ATOM 0 HA ASN A 6 4.505 -10.705 -17.181 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.090 -12.784 -19.320 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.163 -11.111 -19.838 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.543 -12.691 -17.971 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.947 -13.312 -17.538 1.00 0.00 H new ATOM 88 N TYR A 7 1.452 -11.306 -18.252 1.00 0.00 N ATOM 89 CA TYR A 7 0.157 -10.625 -18.541 1.00 0.00 C ATOM 90 C TYR A 7 -0.090 -9.524 -17.503 1.00 0.00 C ATOM 91 O TYR A 7 -0.306 -8.378 -17.841 1.00 0.00 O ATOM 92 CB TYR A 7 -0.977 -11.656 -18.490 1.00 0.00 C ATOM 93 CG TYR A 7 -2.309 -10.956 -18.340 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.741 -10.538 -17.075 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.112 -10.725 -19.465 1.00 0.00 C ATOM 96 CE1 TYR A 7 -3.974 -9.891 -16.935 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.345 -10.078 -19.323 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.776 -9.661 -18.059 1.00 0.00 C ATOM 99 OH TYR A 7 -5.992 -9.023 -17.919 1.00 0.00 O ATOM 0 H TYR A 7 1.419 -12.325 -18.267 1.00 0.00 H new ATOM 0 HA TYR A 7 0.192 -10.174 -19.533 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.974 -12.257 -19.399 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.820 -12.339 -17.655 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.123 -10.715 -16.207 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.780 -11.046 -20.441 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.307 -9.569 -15.959 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.964 -9.901 -20.190 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.853 -8.136 -17.527 1.00 0.00 H new ATOM 109 N GLU A 8 -0.068 -9.866 -16.244 1.00 0.00 N ATOM 110 CA GLU A 8 -0.311 -8.840 -15.189 1.00 0.00 C ATOM 111 C GLU A 8 0.835 -7.827 -15.171 1.00 0.00 C ATOM 112 O GLU A 8 0.620 -6.636 -15.065 1.00 0.00 O ATOM 113 CB GLU A 8 -0.408 -9.525 -13.824 1.00 0.00 C ATOM 114 CG GLU A 8 -1.806 -9.302 -13.244 1.00 0.00 C ATOM 115 CD GLU A 8 -1.743 -9.371 -11.717 1.00 0.00 C ATOM 116 OE1 GLU A 8 -0.921 -8.674 -11.145 1.00 0.00 O ATOM 117 OE2 GLU A 8 -2.518 -10.120 -11.145 1.00 0.00 O ATOM 0 H GLU A 8 0.107 -10.810 -15.900 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.244 -8.320 -15.405 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.210 -10.592 -13.925 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.347 -9.123 -13.148 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.191 -8.332 -13.559 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.494 -10.057 -13.625 1.00 0.00 H new ATOM 124 N LEU A 9 2.052 -8.288 -15.270 1.00 0.00 N ATOM 125 CA LEU A 9 3.206 -7.344 -15.250 1.00 0.00 C ATOM 126 C LEU A 9 3.068 -6.337 -16.395 1.00 0.00 C ATOM 127 O LEU A 9 3.667 -5.280 -16.378 1.00 0.00 O ATOM 128 CB LEU A 9 4.510 -8.130 -15.413 1.00 0.00 C ATOM 129 CG LEU A 9 5.110 -8.407 -14.032 1.00 0.00 C ATOM 130 CD1 LEU A 9 4.788 -9.842 -13.615 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.627 -8.222 -14.090 1.00 0.00 C ATOM 0 H LEU A 9 2.297 -9.274 -15.364 1.00 0.00 H new ATOM 0 HA LEU A 9 3.220 -6.809 -14.300 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.320 -9.068 -15.934 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.215 -7.564 -16.022 1.00 0.00 H new ATOM 0 HG LEU A 9 4.686 -7.714 -13.306 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.215 -10.040 -12.632 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.707 -9.975 -13.575 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.212 -10.536 -14.341 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.055 -8.419 -13.107 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.051 -8.916 -14.816 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.858 -7.199 -14.388 1.00 0.00 H new ATOM 143 N TYR A 10 2.281 -6.651 -17.387 1.00 0.00 N ATOM 144 CA TYR A 10 2.106 -5.707 -18.525 1.00 0.00 C ATOM 145 C TYR A 10 1.031 -4.677 -18.169 1.00 0.00 C ATOM 146 O TYR A 10 1.104 -3.529 -18.559 1.00 0.00 O ATOM 147 CB TYR A 10 1.680 -6.478 -19.774 1.00 0.00 C ATOM 148 CG TYR A 10 1.702 -5.556 -20.968 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.807 -4.725 -21.190 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.618 -5.528 -21.853 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.827 -3.867 -22.297 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.638 -4.672 -22.960 1.00 0.00 C ATOM 153 CZ TYR A 10 1.743 -3.841 -23.181 1.00 0.00 C ATOM 154 OH TYR A 10 1.762 -2.995 -24.271 1.00 0.00 O ATOM 0 H TYR A 10 1.752 -7.520 -17.458 1.00 0.00 H new ATOM 0 HA TYR A 10 3.050 -5.198 -18.721 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.351 -7.321 -19.940 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.680 -6.889 -19.637 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.644 -4.746 -20.508 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.235 -6.168 -21.681 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.679 -3.226 -22.468 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.198 -4.652 -23.643 1.00 0.00 H new ATOM 0 HH TYR A 10 0.933 -3.102 -24.783 1.00 0.00 H new ATOM 164 N GLN A 11 0.036 -5.079 -17.425 1.00 0.00 N ATOM 165 CA GLN A 11 -1.038 -4.122 -17.040 1.00 0.00 C ATOM 166 C GLN A 11 -0.464 -3.080 -16.080 1.00 0.00 C ATOM 167 O GLN A 11 -0.842 -1.926 -16.097 1.00 0.00 O ATOM 168 CB GLN A 11 -2.176 -4.880 -16.353 1.00 0.00 C ATOM 169 CG GLN A 11 -2.630 -6.038 -17.245 1.00 0.00 C ATOM 170 CD GLN A 11 -4.152 -5.996 -17.405 1.00 0.00 C ATOM 171 OE1 GLN A 11 -4.861 -6.766 -16.789 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.687 -5.118 -18.210 1.00 0.00 N ATOM 0 H GLN A 11 -0.079 -6.028 -17.068 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.422 -3.625 -17.931 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.843 -5.260 -15.387 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.011 -4.207 -16.160 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.149 -5.969 -18.221 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.326 -6.989 -16.807 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.092 -4.471 -18.727 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.700 -5.079 -18.321 1.00 0.00 H new ATOM 181 N VAL A 12 0.455 -3.479 -15.240 1.00 0.00 N ATOM 182 CA VAL A 12 1.058 -2.514 -14.279 1.00 0.00 C ATOM 183 C VAL A 12 2.095 -1.656 -15.008 1.00 0.00 C ATOM 184 O VAL A 12 2.362 -0.532 -14.631 1.00 0.00 O ATOM 185 CB VAL A 12 1.732 -3.283 -13.139 1.00 0.00 C ATOM 186 CG1 VAL A 12 3.041 -3.900 -13.634 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.028 -2.324 -11.984 1.00 0.00 C ATOM 0 H VAL A 12 0.813 -4.432 -15.179 1.00 0.00 H new ATOM 0 HA VAL A 12 0.280 -1.871 -13.868 1.00 0.00 H new ATOM 0 HB VAL A 12 1.066 -4.076 -12.797 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.517 -4.446 -12.819 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.833 -4.584 -14.456 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.708 -3.110 -13.979 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.508 -2.870 -11.172 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.691 -1.531 -12.330 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.096 -1.887 -11.626 1.00 0.00 H new ATOM 197 N GLU A 13 2.682 -2.179 -16.049 1.00 0.00 N ATOM 198 CA GLU A 13 3.702 -1.398 -16.803 1.00 0.00 C ATOM 199 C GLU A 13 3.004 -0.339 -17.660 1.00 0.00 C ATOM 200 O GLU A 13 3.598 0.646 -18.052 1.00 0.00 O ATOM 201 CB GLU A 13 4.499 -2.339 -17.708 1.00 0.00 C ATOM 202 CG GLU A 13 5.904 -1.774 -17.922 1.00 0.00 C ATOM 203 CD GLU A 13 6.129 -1.515 -19.413 1.00 0.00 C ATOM 204 OE1 GLU A 13 5.316 -0.825 -20.004 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.111 -2.014 -19.939 1.00 0.00 O ATOM 0 H GLU A 13 2.499 -3.115 -16.410 1.00 0.00 H new ATOM 0 HA GLU A 13 4.377 -0.910 -16.100 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.559 -3.330 -17.257 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.992 -2.455 -18.666 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.025 -0.848 -17.359 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.650 -2.475 -17.547 1.00 0.00 H new