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 1.724 -14.348 -15.497 1.00 0.00 N ATOM 60 CA GLU A 5 2.957 -13.736 -14.927 1.00 0.00 C ATOM 61 C GLU A 5 3.307 -12.475 -15.721 1.00 0.00 C ATOM 62 O GLU A 5 3.483 -11.409 -15.166 1.00 0.00 O ATOM 63 CB GLU A 5 4.112 -14.736 -15.020 1.00 0.00 C ATOM 64 CG GLU A 5 4.544 -15.148 -13.612 1.00 0.00 C ATOM 65 CD GLU A 5 6.007 -14.759 -13.393 1.00 0.00 C ATOM 66 OE1 GLU A 5 6.869 -15.543 -13.760 1.00 0.00 O ATOM 67 OE2 GLU A 5 6.242 -13.686 -12.865 1.00 0.00 O ATOM 0 HA GLU A 5 2.788 -13.475 -13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.803 -15.613 -15.588 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.951 -14.290 -15.554 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.912 -14.661 -12.869 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.419 -16.223 -13.482 1.00 0.00 H new ATOM 74 N ASN A 6 3.401 -12.590 -17.018 1.00 0.00 N ATOM 75 CA ASN A 6 3.732 -11.399 -17.850 1.00 0.00 C ATOM 76 C ASN A 6 2.448 -10.620 -18.147 1.00 0.00 C ATOM 77 O ASN A 6 2.458 -9.413 -18.278 1.00 0.00 O ATOM 78 CB ASN A 6 4.367 -11.857 -19.166 1.00 0.00 C ATOM 79 CG ASN A 6 5.718 -11.163 -19.353 1.00 0.00 C ATOM 80 OD1 ASN A 6 5.780 -10.046 -19.826 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.811 -11.782 -18.999 1.00 0.00 N ATOM 0 H ASN A 6 3.263 -13.457 -17.537 1.00 0.00 H new ATOM 0 HA ASN A 6 4.433 -10.760 -17.313 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.500 -12.939 -19.160 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.707 -11.622 -20.001 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.716 -11.328 -19.120 1.00 0.00 H new ATOM 0 HD22 ASN A 6 6.760 -12.720 -18.602 1.00 0.00 H new ATOM 88 N TYR A 7 1.344 -11.307 -18.251 1.00 0.00 N ATOM 89 CA TYR A 7 0.055 -10.616 -18.536 1.00 0.00 C ATOM 90 C TYR A 7 -0.185 -9.536 -17.478 1.00 0.00 C ATOM 91 O TYR A 7 -0.438 -8.390 -17.792 1.00 0.00 O ATOM 92 CB TYR A 7 -1.083 -11.645 -18.504 1.00 0.00 C ATOM 93 CG TYR A 7 -2.412 -10.946 -18.342 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.728 -9.847 -19.148 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.327 -11.398 -17.385 1.00 0.00 C ATOM 96 CE1 TYR A 7 -3.960 -9.198 -18.996 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.559 -10.750 -17.232 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.875 -9.650 -18.037 1.00 0.00 C ATOM 99 OH TYR A 7 -6.089 -9.011 -17.888 1.00 0.00 O ATOM 0 H TYR A 7 1.279 -12.320 -18.151 1.00 0.00 H new ATOM 0 HA TYR A 7 0.091 -10.149 -19.520 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.081 -12.230 -19.424 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.929 -12.344 -17.682 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.022 -9.499 -19.887 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -3.083 -12.247 -16.764 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.204 -8.350 -19.618 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.265 -11.099 -16.493 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.606 -9.451 -17.181 1.00 0.00 H new ATOM 109 N GLU A 8 -0.114 -9.893 -16.226 1.00 0.00 N ATOM 110 CA GLU A 8 -0.342 -8.889 -15.147 1.00 0.00 C ATOM 111 C GLU A 8 0.803 -7.874 -15.138 1.00 0.00 C ATOM 112 O GLU A 8 0.589 -6.685 -15.007 1.00 0.00 O ATOM 113 CB GLU A 8 -0.399 -9.602 -13.796 1.00 0.00 C ATOM 114 CG GLU A 8 -1.678 -9.204 -13.060 1.00 0.00 C ATOM 115 CD GLU A 8 -1.569 -9.609 -11.589 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.121 -10.714 -11.331 1.00 0.00 O ATOM 117 OE2 GLU A 8 -1.932 -8.807 -10.746 1.00 0.00 O ATOM 0 H GLU A 8 0.092 -10.838 -15.902 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.283 -8.370 -15.328 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.372 -10.682 -13.942 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.474 -9.340 -13.198 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.837 -8.129 -13.141 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.540 -9.689 -13.519 1.00 0.00 H new ATOM 124 N LEU A 9 2.018 -8.332 -15.271 1.00 0.00 N ATOM 125 CA LEU A 9 3.175 -7.392 -15.263 1.00 0.00 C ATOM 126 C LEU A 9 2.992 -6.337 -16.357 1.00 0.00 C ATOM 127 O LEU A 9 3.499 -5.236 -16.260 1.00 0.00 O ATOM 128 CB LEU A 9 4.467 -8.171 -15.517 1.00 0.00 C ATOM 129 CG LEU A 9 5.476 -7.865 -14.409 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.233 -9.141 -14.040 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.466 -6.808 -14.900 1.00 0.00 C ATOM 0 H LEU A 9 2.259 -9.316 -15.385 1.00 0.00 H new ATOM 0 HA LEU A 9 3.231 -6.899 -14.293 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.259 -9.240 -15.548 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.883 -7.899 -16.487 1.00 0.00 H new ATOM 0 HG LEU A 9 4.949 -7.490 -13.531 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.952 -8.922 -13.250 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.527 -9.894 -13.690 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.760 -9.518 -14.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.186 -6.589 -14.111 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.993 -7.183 -15.778 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.926 -5.898 -15.162 1.00 0.00 H new ATOM 143 N TYR A 10 2.277 -6.661 -17.398 1.00 0.00 N ATOM 144 CA TYR A 10 2.070 -5.673 -18.494 1.00 0.00 C ATOM 145 C TYR A 10 1.104 -4.582 -18.024 1.00 0.00 C ATOM 146 O TYR A 10 1.438 -3.414 -17.996 1.00 0.00 O ATOM 147 CB TYR A 10 1.483 -6.378 -19.717 1.00 0.00 C ATOM 148 CG TYR A 10 1.188 -5.359 -20.793 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.237 -4.658 -21.399 1.00 0.00 C ATOM 150 CD2 TYR A 10 -0.134 -5.116 -21.182 1.00 0.00 C ATOM 151 CE1 TYR A 10 1.964 -3.713 -22.395 1.00 0.00 C ATOM 152 CE2 TYR A 10 -0.407 -4.170 -22.178 1.00 0.00 C ATOM 153 CZ TYR A 10 0.642 -3.469 -22.785 1.00 0.00 C ATOM 154 OH TYR A 10 0.372 -2.538 -23.768 1.00 0.00 O ATOM 0 H TYR A 10 1.827 -7.566 -17.538 1.00 0.00 H new ATOM 0 HA TYR A 10 3.027 -5.223 -18.759 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.184 -7.125 -20.091 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.570 -6.907 -19.442 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.257 -4.846 -21.098 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.943 -5.657 -20.715 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.773 -3.172 -22.863 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.427 -3.981 -22.478 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.595 -2.493 -23.919 1.00 0.00 H new ATOM 164 N GLN A 11 -0.091 -4.954 -17.657 1.00 0.00 N ATOM 165 CA GLN A 11 -1.080 -3.939 -17.192 1.00 0.00 C ATOM 166 C GLN A 11 -0.394 -2.942 -16.255 1.00 0.00 C ATOM 167 O GLN A 11 -0.479 -1.744 -16.439 1.00 0.00 O ATOM 168 CB GLN A 11 -2.218 -4.639 -16.448 1.00 0.00 C ATOM 169 CG GLN A 11 -3.080 -5.415 -17.446 1.00 0.00 C ATOM 170 CD GLN A 11 -4.292 -6.006 -16.724 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.420 -5.723 -17.072 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.105 -6.825 -15.723 1.00 0.00 N ATOM 0 H GLN A 11 -0.426 -5.917 -17.659 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.482 -3.406 -18.054 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.813 -5.317 -15.697 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.826 -3.905 -15.919 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.408 -4.755 -18.249 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.494 -6.211 -17.907 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.158 -7.064 -15.429 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.906 -7.226 -15.235 1.00 0.00 H new ATOM 181 N VAL A 12 0.284 -3.427 -15.250 1.00 0.00 N ATOM 182 CA VAL A 12 0.969 -2.501 -14.303 1.00 0.00 C ATOM 183 C VAL A 12 2.056 -1.721 -15.043 1.00 0.00 C ATOM 184 O VAL A 12 2.297 -0.561 -14.769 1.00 0.00 O ATOM 185 CB VAL A 12 1.605 -3.310 -13.170 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.548 -4.360 -13.758 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.394 -2.369 -12.256 1.00 0.00 C ATOM 0 H VAL A 12 0.393 -4.420 -15.044 1.00 0.00 H new ATOM 0 HA VAL A 12 0.241 -1.803 -13.890 1.00 0.00 H new ATOM 0 HB VAL A 12 0.824 -3.807 -12.595 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.000 -4.936 -12.951 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.986 -5.029 -14.410 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.330 -3.865 -14.333 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.848 -2.943 -11.448 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.175 -1.872 -12.832 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.721 -1.621 -11.836 1.00 0.00 H new ATOM 197 N GLU A 13 2.719 -2.346 -15.977 1.00 0.00 N ATOM 198 CA GLU A 13 3.791 -1.636 -16.731 1.00 0.00 C ATOM 199 C GLU A 13 3.196 -0.422 -17.450 1.00 0.00 C ATOM 200 O GLU A 13 3.884 0.534 -17.744 1.00 0.00 O ATOM 201 CB GLU A 13 4.405 -2.587 -17.761 1.00 0.00 C ATOM 202 CG GLU A 13 5.794 -2.082 -18.157 1.00 0.00 C ATOM 203 CD GLU A 13 5.898 -2.018 -19.682 1.00 0.00 C ATOM 204 OE1 GLU A 13 5.124 -1.287 -20.278 1.00 0.00 O ATOM 205 OE2 GLU A 13 6.748 -2.701 -20.227 1.00 0.00 O ATOM 0 H GLU A 13 2.565 -3.317 -16.251 1.00 0.00 H new ATOM 0 HA GLU A 13 4.562 -1.303 -16.036 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.476 -3.592 -17.346 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.765 -2.650 -18.641 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.970 -1.095 -17.728 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.561 -2.745 -17.757 1.00 0.00 H new