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 X(o=0,f=0) 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 1.913 -14.386 -15.629 1.00 0.00 N ATOM 60 CA GLU A 5 2.936 -13.528 -14.970 1.00 0.00 C ATOM 61 C GLU A 5 3.238 -12.323 -15.862 1.00 0.00 C ATOM 62 O GLU A 5 3.241 -11.193 -15.415 1.00 0.00 O ATOM 63 CB GLU A 5 4.218 -14.337 -14.752 1.00 0.00 C ATOM 64 CG GLU A 5 4.294 -14.787 -13.291 1.00 0.00 C ATOM 65 CD GLU A 5 4.617 -16.282 -13.234 1.00 0.00 C ATOM 66 OE1 GLU A 5 4.138 -17.005 -14.091 1.00 0.00 O ATOM 67 OE2 GLU A 5 5.338 -16.677 -12.333 1.00 0.00 O ATOM 0 HA GLU A 5 2.558 -13.183 -14.008 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.230 -15.204 -15.412 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.090 -13.733 -15.004 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.060 -14.218 -12.763 1.00 0.00 H new ATOM 0 HG3 GLU A 5 3.347 -14.589 -12.789 1.00 0.00 H new ATOM 74 N ASN A 6 3.483 -12.553 -17.124 1.00 0.00 N ATOM 75 CA ASN A 6 3.776 -11.418 -18.043 1.00 0.00 C ATOM 76 C ASN A 6 2.473 -10.693 -18.380 1.00 0.00 C ATOM 77 O ASN A 6 2.477 -9.596 -18.903 1.00 0.00 O ATOM 78 CB ASN A 6 4.408 -11.955 -19.330 1.00 0.00 C ATOM 79 CG ASN A 6 5.909 -11.658 -19.326 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.425 -11.059 -20.249 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.637 -12.053 -18.317 1.00 0.00 N ATOM 0 H ASN A 6 3.493 -13.477 -17.557 1.00 0.00 H new ATOM 0 HA ASN A 6 4.466 -10.725 -17.561 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.240 -13.029 -19.409 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.938 -11.493 -20.198 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.638 -11.859 -18.304 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.205 -12.556 -17.542 1.00 0.00 H new ATOM 88 N TYR A 7 1.355 -11.300 -18.083 1.00 0.00 N ATOM 89 CA TYR A 7 0.050 -10.650 -18.383 1.00 0.00 C ATOM 90 C TYR A 7 -0.185 -9.498 -17.405 1.00 0.00 C ATOM 91 O TYR A 7 -0.224 -8.345 -17.786 1.00 0.00 O ATOM 92 CB TYR A 7 -1.074 -11.679 -18.243 1.00 0.00 C ATOM 93 CG TYR A 7 -2.412 -10.977 -18.245 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.033 -10.660 -19.458 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.029 -10.645 -17.034 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.271 -10.008 -19.461 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.269 -9.993 -17.036 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.890 -9.676 -18.249 1.00 0.00 C ATOM 99 OH TYR A 7 -6.112 -9.034 -18.253 1.00 0.00 O ATOM 0 H TYR A 7 1.291 -12.219 -17.645 1.00 0.00 H new ATOM 0 HA TYR A 7 0.062 -10.261 -19.401 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.028 -12.396 -19.063 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.950 -12.243 -17.319 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.557 -10.919 -20.392 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.550 -10.891 -16.098 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.749 -9.761 -20.397 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.745 -9.735 -16.102 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.402 -8.877 -17.330 1.00 0.00 H new ATOM 109 N GLU A 8 -0.345 -9.800 -16.145 1.00 0.00 N ATOM 110 CA GLU A 8 -0.579 -8.721 -15.145 1.00 0.00 C ATOM 111 C GLU A 8 0.618 -7.768 -15.127 1.00 0.00 C ATOM 112 O GLU A 8 0.464 -6.564 -15.124 1.00 0.00 O ATOM 113 CB GLU A 8 -0.761 -9.342 -13.757 1.00 0.00 C ATOM 114 CG GLU A 8 -2.237 -9.279 -13.359 1.00 0.00 C ATOM 115 CD GLU A 8 -2.356 -9.299 -11.834 1.00 0.00 C ATOM 116 OE1 GLU A 8 -2.158 -8.258 -11.231 1.00 0.00 O ATOM 117 OE2 GLU A 8 -2.644 -10.356 -11.297 1.00 0.00 O ATOM 0 H GLU A 8 -0.324 -10.747 -15.766 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.477 -8.166 -15.415 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.419 -10.377 -13.762 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.153 -8.809 -13.026 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.694 -8.373 -13.758 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.776 -10.124 -13.788 1.00 0.00 H new ATOM 124 N LEU A 9 1.811 -8.297 -15.113 1.00 0.00 N ATOM 125 CA LEU A 9 3.015 -7.418 -15.093 1.00 0.00 C ATOM 126 C LEU A 9 2.946 -6.431 -16.260 1.00 0.00 C ATOM 127 O LEU A 9 3.462 -5.332 -16.188 1.00 0.00 O ATOM 128 CB LEU A 9 4.275 -8.275 -15.226 1.00 0.00 C ATOM 129 CG LEU A 9 5.505 -7.366 -15.284 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.248 -7.427 -13.948 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.435 -7.838 -16.405 1.00 0.00 C ATOM 0 H LEU A 9 2.004 -9.299 -15.115 1.00 0.00 H new ATOM 0 HA LEU A 9 3.047 -6.868 -14.152 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.354 -8.959 -14.381 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.219 -8.887 -16.126 1.00 0.00 H new ATOM 0 HG LEU A 9 5.190 -6.341 -15.479 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.124 -6.780 -13.989 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.587 -7.093 -13.148 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.563 -8.452 -13.753 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.311 -7.191 -16.447 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.750 -8.863 -16.209 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.907 -7.796 -17.358 1.00 0.00 H new ATOM 143 N TYR A 10 2.317 -6.813 -17.338 1.00 0.00 N ATOM 144 CA TYR A 10 2.222 -5.896 -18.509 1.00 0.00 C ATOM 145 C TYR A 10 1.234 -4.769 -18.202 1.00 0.00 C ATOM 146 O TYR A 10 1.453 -3.627 -18.555 1.00 0.00 O ATOM 147 CB TYR A 10 1.736 -6.683 -19.729 1.00 0.00 C ATOM 148 CG TYR A 10 1.930 -5.851 -20.973 1.00 0.00 C ATOM 149 CD1 TYR A 10 3.153 -5.885 -21.654 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.886 -5.046 -21.448 1.00 0.00 C ATOM 151 CE1 TYR A 10 3.332 -5.114 -22.808 1.00 0.00 C ATOM 152 CE2 TYR A 10 1.066 -4.276 -22.603 1.00 0.00 C ATOM 153 CZ TYR A 10 2.289 -4.309 -23.283 1.00 0.00 C ATOM 154 OH TYR A 10 2.466 -3.549 -24.422 1.00 0.00 O ATOM 0 H TYR A 10 1.865 -7.720 -17.458 1.00 0.00 H new ATOM 0 HA TYR A 10 3.203 -5.468 -18.716 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.288 -7.619 -19.815 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.684 -6.943 -19.612 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.958 -6.506 -21.289 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.057 -5.020 -20.923 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.275 -5.140 -23.333 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.261 -3.656 -22.970 1.00 0.00 H new ATOM 0 HH TYR A 10 1.644 -3.051 -24.614 1.00 0.00 H new ATOM 164 N GLN A 11 0.146 -5.080 -17.550 1.00 0.00 N ATOM 165 CA GLN A 11 -0.854 -4.025 -17.225 1.00 0.00 C ATOM 166 C GLN A 11 -0.244 -3.020 -16.245 1.00 0.00 C ATOM 167 O GLN A 11 -0.369 -1.823 -16.412 1.00 0.00 O ATOM 168 CB GLN A 11 -2.090 -4.670 -16.593 1.00 0.00 C ATOM 169 CG GLN A 11 -2.940 -5.323 -17.685 1.00 0.00 C ATOM 170 CD GLN A 11 -4.423 -5.134 -17.360 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.098 -6.072 -16.981 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.963 -3.954 -17.490 1.00 0.00 N ATOM 0 H GLN A 11 -0.093 -6.018 -17.229 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.142 -3.507 -18.140 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.788 -5.416 -15.858 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.675 -3.918 -16.063 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.710 -4.879 -18.654 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.705 -6.385 -17.757 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.398 -3.167 -17.808 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.951 -3.818 -17.274 1.00 0.00 H new ATOM 181 N VAL A 12 0.416 -3.496 -15.226 1.00 0.00 N ATOM 182 CA VAL A 12 1.034 -2.566 -14.237 1.00 0.00 C ATOM 183 C VAL A 12 2.095 -1.714 -14.935 1.00 0.00 C ATOM 184 O VAL A 12 2.417 -0.627 -14.499 1.00 0.00 O ATOM 185 CB VAL A 12 1.684 -3.375 -13.115 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.778 -4.272 -13.697 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.301 -2.420 -12.089 1.00 0.00 C ATOM 0 H VAL A 12 0.555 -4.488 -15.034 1.00 0.00 H new ATOM 0 HA VAL A 12 0.266 -1.917 -13.817 1.00 0.00 H new ATOM 0 HB VAL A 12 0.928 -3.993 -12.630 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.241 -4.848 -12.896 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.340 -4.953 -14.427 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.534 -3.655 -14.183 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.765 -2.996 -11.288 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.056 -1.802 -12.575 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.522 -1.781 -11.672 1.00 0.00 H new ATOM 197 N GLU A 13 2.643 -2.200 -16.015 1.00 0.00 N ATOM 198 CA GLU A 13 3.686 -1.421 -16.740 1.00 0.00 C ATOM 199 C GLU A 13 3.014 -0.364 -17.619 1.00 0.00 C ATOM 200 O GLU A 13 3.597 0.654 -17.938 1.00 0.00 O ATOM 201 CB GLU A 13 4.509 -2.365 -17.618 1.00 0.00 C ATOM 202 CG GLU A 13 5.974 -2.324 -17.179 1.00 0.00 C ATOM 203 CD GLU A 13 6.801 -3.251 -18.071 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.237 -4.206 -18.583 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.983 -2.993 -18.226 1.00 0.00 O ATOM 0 H GLU A 13 2.413 -3.104 -16.427 1.00 0.00 H new ATOM 0 HA GLU A 13 4.341 -0.932 -16.019 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.123 -3.381 -17.539 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.424 -2.072 -18.664 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.355 -1.305 -17.243 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.061 -2.632 -16.137 1.00 0.00 H new