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= -0.236 K(o=-0.24,f=-3!) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.817 -14.336 -15.759 1.00 0.00 N ATOM 60 CA GLU A 5 2.977 -13.554 -15.242 1.00 0.00 C ATOM 61 C GLU A 5 3.137 -12.270 -16.059 1.00 0.00 C ATOM 62 O GLU A 5 2.803 -11.192 -15.610 1.00 0.00 O ATOM 63 CB GLU A 5 4.250 -14.395 -15.362 1.00 0.00 C ATOM 64 CG GLU A 5 4.974 -14.421 -14.015 1.00 0.00 C ATOM 65 CD GLU A 5 5.477 -15.839 -13.733 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.520 -16.191 -14.257 1.00 0.00 O ATOM 67 OE2 GLU A 5 4.809 -16.547 -12.998 1.00 0.00 O ATOM 0 HA GLU A 5 2.804 -13.298 -14.197 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.000 -15.410 -15.672 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.902 -13.979 -16.129 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.811 -13.722 -14.026 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.300 -14.098 -13.222 1.00 0.00 H new ATOM 74 N ASN A 6 3.646 -12.377 -17.256 1.00 0.00 N ATOM 75 CA ASN A 6 3.830 -11.164 -18.100 1.00 0.00 C ATOM 76 C ASN A 6 2.477 -10.484 -18.323 1.00 0.00 C ATOM 77 O ASN A 6 2.405 -9.348 -18.748 1.00 0.00 O ATOM 78 CB ASN A 6 4.424 -11.566 -19.452 1.00 0.00 C ATOM 79 CG ASN A 6 5.951 -11.567 -19.361 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.517 -11.007 -18.445 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.647 -12.177 -20.281 1.00 0.00 N ATOM 0 H ASN A 6 3.942 -13.253 -17.686 1.00 0.00 H new ATOM 0 HA ASN A 6 4.506 -10.473 -17.596 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.066 -12.555 -19.738 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.096 -10.872 -20.226 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.666 -12.183 -20.230 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.172 -12.648 -21.051 1.00 0.00 H new ATOM 88 N TYR A 7 1.403 -11.170 -18.041 1.00 0.00 N ATOM 89 CA TYR A 7 0.058 -10.564 -18.239 1.00 0.00 C ATOM 90 C TYR A 7 -0.147 -9.423 -17.240 1.00 0.00 C ATOM 91 O TYR A 7 -0.027 -8.261 -17.576 1.00 0.00 O ATOM 92 CB TYR A 7 -1.017 -11.629 -18.021 1.00 0.00 C ATOM 93 CG TYR A 7 -2.384 -10.990 -18.088 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.585 -9.851 -18.875 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.449 -11.539 -17.365 1.00 0.00 C ATOM 96 CE1 TYR A 7 -3.852 -9.257 -18.939 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.717 -10.947 -17.427 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.917 -9.807 -18.214 1.00 0.00 C ATOM 99 OH TYR A 7 -6.167 -9.222 -18.277 1.00 0.00 O ATOM 0 H TYR A 7 1.400 -12.125 -17.682 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.015 -10.173 -19.254 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.931 -12.408 -18.779 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.876 -12.110 -17.053 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.763 -9.429 -19.434 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.293 -12.419 -16.759 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.007 -8.377 -19.546 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.539 -11.370 -16.868 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.793 -9.727 -17.717 1.00 0.00 H new ATOM 109 N GLU A 8 -0.460 -9.744 -16.014 1.00 0.00 N ATOM 110 CA GLU A 8 -0.677 -8.680 -14.995 1.00 0.00 C ATOM 111 C GLU A 8 0.539 -7.751 -14.947 1.00 0.00 C ATOM 112 O GLU A 8 0.406 -6.545 -14.864 1.00 0.00 O ATOM 113 CB GLU A 8 -0.879 -9.325 -13.622 1.00 0.00 C ATOM 114 CG GLU A 8 -2.296 -9.032 -13.125 1.00 0.00 C ATOM 115 CD GLU A 8 -2.398 -9.376 -11.637 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.593 -10.167 -11.177 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.280 -8.842 -10.986 1.00 0.00 O ATOM 0 H GLU A 8 -0.575 -10.699 -15.674 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.561 -8.101 -15.262 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.720 -10.401 -13.687 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.146 -8.937 -12.915 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.538 -7.981 -13.283 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.020 -9.615 -13.694 1.00 0.00 H new ATOM 124 N LEU A 9 1.722 -8.298 -14.993 1.00 0.00 N ATOM 125 CA LEU A 9 2.939 -7.440 -14.944 1.00 0.00 C ATOM 126 C LEU A 9 2.906 -6.435 -16.098 1.00 0.00 C ATOM 127 O LEU A 9 3.327 -5.303 -15.958 1.00 0.00 O ATOM 128 CB LEU A 9 4.188 -8.317 -15.068 1.00 0.00 C ATOM 129 CG LEU A 9 5.075 -8.115 -13.839 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.350 -9.468 -13.179 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.400 -7.478 -14.264 1.00 0.00 C ATOM 0 H LEU A 9 1.899 -9.300 -15.062 1.00 0.00 H new ATOM 0 HA LEU A 9 2.964 -6.903 -13.996 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.902 -9.365 -15.156 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.738 -8.060 -15.973 1.00 0.00 H new ATOM 0 HG LEU A 9 4.568 -7.461 -13.130 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.982 -9.324 -12.303 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.407 -9.923 -12.875 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.857 -10.123 -13.888 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.032 -7.334 -13.388 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.907 -8.132 -14.974 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.206 -6.514 -14.734 1.00 0.00 H new ATOM 143 N TYR A 10 2.411 -6.838 -17.236 1.00 0.00 N ATOM 144 CA TYR A 10 2.355 -5.900 -18.394 1.00 0.00 C ATOM 145 C TYR A 10 1.288 -4.835 -18.140 1.00 0.00 C ATOM 146 O TYR A 10 1.464 -3.677 -18.463 1.00 0.00 O ATOM 147 CB TYR A 10 2.006 -6.678 -19.665 1.00 0.00 C ATOM 148 CG TYR A 10 1.839 -5.718 -20.820 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.467 -4.467 -20.792 1.00 0.00 C ATOM 150 CD2 TYR A 10 1.053 -6.081 -21.922 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.311 -3.579 -21.863 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.896 -5.193 -22.993 1.00 0.00 C ATOM 153 CZ TYR A 10 1.525 -3.943 -22.964 1.00 0.00 C ATOM 154 OH TYR A 10 1.371 -3.067 -24.020 1.00 0.00 O ATOM 0 H TYR A 10 2.044 -7.773 -17.414 1.00 0.00 H new ATOM 0 HA TYR A 10 3.325 -5.419 -18.517 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.792 -7.399 -19.889 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.087 -7.245 -19.515 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.073 -4.187 -19.943 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.568 -7.046 -21.945 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.796 -2.614 -21.840 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.289 -5.473 -23.842 1.00 0.00 H new ATOM 0 HH TYR A 10 0.797 -3.474 -24.702 1.00 0.00 H new ATOM 164 N GLN A 11 0.181 -5.215 -17.562 1.00 0.00 N ATOM 165 CA GLN A 11 -0.897 -4.222 -17.289 1.00 0.00 C ATOM 166 C GLN A 11 -0.384 -3.173 -16.300 1.00 0.00 C ATOM 167 O GLN A 11 -0.733 -2.012 -16.374 1.00 0.00 O ATOM 168 CB GLN A 11 -2.110 -4.936 -16.691 1.00 0.00 C ATOM 169 CG GLN A 11 -2.920 -5.594 -17.812 1.00 0.00 C ATOM 170 CD GLN A 11 -4.381 -5.157 -17.710 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.113 -5.634 -16.865 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.843 -4.263 -18.542 1.00 0.00 N ATOM 0 H GLN A 11 -0.024 -6.170 -17.267 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.186 -3.734 -18.220 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.785 -5.689 -15.973 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.732 -4.225 -16.147 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.512 -5.313 -18.783 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.848 -6.679 -17.738 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.230 -3.862 -19.252 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.817 -3.966 -18.482 1.00 0.00 H new ATOM 181 N VAL A 12 0.442 -3.572 -15.373 1.00 0.00 N ATOM 182 CA VAL A 12 0.975 -2.598 -14.380 1.00 0.00 C ATOM 183 C VAL A 12 2.102 -1.785 -15.018 1.00 0.00 C ATOM 184 O VAL A 12 2.474 -0.733 -14.535 1.00 0.00 O ATOM 185 CB VAL A 12 1.517 -3.352 -13.164 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.505 -4.424 -13.627 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.230 -2.371 -12.232 1.00 0.00 C ATOM 0 H VAL A 12 0.771 -4.531 -15.260 1.00 0.00 H new ATOM 0 HA VAL A 12 0.175 -1.928 -14.065 1.00 0.00 H new ATOM 0 HB VAL A 12 0.691 -3.824 -12.632 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.891 -4.961 -12.761 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.998 -5.124 -14.291 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.331 -3.952 -14.159 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.616 -2.908 -11.366 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.056 -1.899 -12.764 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.527 -1.607 -11.901 1.00 0.00 H new ATOM 197 N GLU A 13 2.652 -2.262 -16.102 1.00 0.00 N ATOM 198 CA GLU A 13 3.755 -1.514 -16.769 1.00 0.00 C ATOM 199 C GLU A 13 3.163 -0.544 -17.794 1.00 0.00 C ATOM 200 O GLU A 13 3.836 0.341 -18.286 1.00 0.00 O ATOM 201 CB GLU A 13 4.686 -2.500 -17.477 1.00 0.00 C ATOM 202 CG GLU A 13 6.132 -2.016 -17.354 1.00 0.00 C ATOM 203 CD GLU A 13 6.763 -2.610 -16.092 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.036 -2.829 -15.137 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.962 -2.837 -16.103 1.00 0.00 O ATOM 0 H GLU A 13 2.385 -3.137 -16.554 1.00 0.00 H new ATOM 0 HA GLU A 13 4.320 -0.955 -16.023 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.585 -3.492 -17.037 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.409 -2.588 -18.528 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.703 -2.314 -18.234 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.160 -0.927 -17.310 1.00 0.00 H new