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=-0.015) 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 2.267 -14.226 -15.484 1.00 0.00 N ATOM 60 CA GLU A 5 3.049 -13.124 -14.856 1.00 0.00 C ATOM 61 C GLU A 5 3.276 -12.015 -15.885 1.00 0.00 C ATOM 62 O GLU A 5 3.386 -10.854 -15.545 1.00 0.00 O ATOM 63 CB GLU A 5 4.398 -13.664 -14.379 1.00 0.00 C ATOM 64 CG GLU A 5 4.213 -14.392 -13.045 1.00 0.00 C ATOM 65 CD GLU A 5 3.931 -13.372 -11.940 1.00 0.00 C ATOM 66 OE1 GLU A 5 4.512 -12.300 -11.987 1.00 0.00 O ATOM 67 OE2 GLU A 5 3.138 -13.680 -11.066 1.00 0.00 O ATOM 0 HA GLU A 5 2.499 -12.724 -14.005 1.00 0.00 H new ATOM 0 HB2 GLU A 5 4.813 -14.345 -15.123 1.00 0.00 H new ATOM 0 HB3 GLU A 5 5.109 -12.846 -14.264 1.00 0.00 H new ATOM 0 HG2 GLU A 5 3.389 -15.102 -13.118 1.00 0.00 H new ATOM 0 HG3 GLU A 5 5.108 -14.966 -12.805 1.00 0.00 H new ATOM 74 N ASN A 6 3.345 -12.363 -17.139 1.00 0.00 N ATOM 75 CA ASN A 6 3.562 -11.327 -18.189 1.00 0.00 C ATOM 76 C ASN A 6 2.252 -10.579 -18.440 1.00 0.00 C ATOM 77 O ASN A 6 2.244 -9.445 -18.877 1.00 0.00 O ATOM 78 CB ASN A 6 4.021 -12.000 -19.483 1.00 0.00 C ATOM 79 CG ASN A 6 5.539 -12.177 -19.458 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.276 -11.212 -19.521 1.00 0.00 O ATOM 81 ND2 ASN A 6 6.044 -13.377 -19.368 1.00 0.00 N ATOM 0 H ASN A 6 3.261 -13.319 -17.483 1.00 0.00 H new ATOM 0 HA ASN A 6 4.326 -10.624 -17.856 1.00 0.00 H new ATOM 0 HB2 ASN A 6 3.534 -12.969 -19.594 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.729 -11.396 -20.342 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.056 -13.505 -19.351 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.427 -14.187 -19.315 1.00 0.00 H new ATOM 88 N TYR A 7 1.142 -11.206 -18.164 1.00 0.00 N ATOM 89 CA TYR A 7 -0.172 -10.537 -18.384 1.00 0.00 C ATOM 90 C TYR A 7 -0.357 -9.424 -17.347 1.00 0.00 C ATOM 91 O TYR A 7 -0.605 -8.283 -17.684 1.00 0.00 O ATOM 92 CB TYR A 7 -1.292 -11.579 -18.250 1.00 0.00 C ATOM 93 CG TYR A 7 -2.611 -10.897 -17.959 1.00 0.00 C ATOM 94 CD1 TYR A 7 -3.381 -10.381 -19.010 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.061 -10.782 -16.639 1.00 0.00 C ATOM 96 CE1 TYR A 7 -4.601 -9.750 -18.737 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.281 -10.152 -16.367 1.00 0.00 C ATOM 98 CZ TYR A 7 -5.051 -9.636 -17.416 1.00 0.00 C ATOM 99 OH TYR A 7 -6.254 -9.015 -17.149 1.00 0.00 O ATOM 0 H TYR A 7 1.088 -12.155 -17.795 1.00 0.00 H new ATOM 0 HA TYR A 7 -0.206 -10.098 -19.381 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.370 -12.160 -19.169 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.053 -12.280 -17.450 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.034 -10.470 -20.029 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.467 -11.180 -15.830 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -5.195 -9.351 -19.546 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.628 -10.064 -15.348 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.418 -9.022 -16.183 1.00 0.00 H new ATOM 109 N GLU A 8 -0.241 -9.747 -16.088 1.00 0.00 N ATOM 110 CA GLU A 8 -0.414 -8.707 -15.033 1.00 0.00 C ATOM 111 C GLU A 8 0.790 -7.762 -15.038 1.00 0.00 C ATOM 112 O GLU A 8 0.646 -6.558 -14.989 1.00 0.00 O ATOM 113 CB GLU A 8 -0.524 -9.383 -13.666 1.00 0.00 C ATOM 114 CG GLU A 8 -1.958 -9.254 -13.144 1.00 0.00 C ATOM 115 CD GLU A 8 -2.218 -7.808 -12.720 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.832 -6.916 -13.455 1.00 0.00 O ATOM 117 OE2 GLU A 8 -2.800 -7.618 -11.664 1.00 0.00 O ATOM 0 H GLU A 8 -0.034 -10.685 -15.744 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.321 -8.137 -15.233 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.248 -10.435 -13.746 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.172 -8.923 -12.964 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.666 -9.550 -13.918 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.110 -9.925 -12.299 1.00 0.00 H new ATOM 124 N LEU A 9 1.978 -8.301 -15.089 1.00 0.00 N ATOM 125 CA LEU A 9 3.191 -7.432 -15.090 1.00 0.00 C ATOM 126 C LEU A 9 3.125 -6.454 -16.265 1.00 0.00 C ATOM 127 O LEU A 9 3.779 -5.431 -16.269 1.00 0.00 O ATOM 128 CB LEU A 9 4.441 -8.305 -15.223 1.00 0.00 C ATOM 129 CG LEU A 9 5.688 -7.446 -15.008 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.710 -8.225 -14.176 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.300 -7.089 -16.363 1.00 0.00 C ATOM 0 H LEU A 9 2.162 -9.304 -15.130 1.00 0.00 H new ATOM 0 HA LEU A 9 3.234 -6.871 -14.157 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.413 -9.113 -14.492 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.471 -8.768 -16.209 1.00 0.00 H new ATOM 0 HG LEU A 9 5.412 -6.533 -14.481 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.598 -7.612 -14.023 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.274 -8.479 -13.210 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.986 -9.139 -14.702 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.189 -6.477 -16.211 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.575 -8.003 -16.890 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.573 -6.533 -16.955 1.00 0.00 H new ATOM 143 N TYR A 10 2.345 -6.762 -17.265 1.00 0.00 N ATOM 144 CA TYR A 10 2.245 -5.848 -18.440 1.00 0.00 C ATOM 145 C TYR A 10 1.209 -4.759 -18.159 1.00 0.00 C ATOM 146 O TYR A 10 1.481 -3.581 -18.296 1.00 0.00 O ATOM 147 CB TYR A 10 1.821 -6.648 -19.672 1.00 0.00 C ATOM 148 CG TYR A 10 1.988 -5.799 -20.910 1.00 0.00 C ATOM 149 CD1 TYR A 10 3.260 -5.345 -21.282 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.872 -5.464 -21.685 1.00 0.00 C ATOM 151 CE1 TYR A 10 3.416 -4.559 -22.429 1.00 0.00 C ATOM 152 CE2 TYR A 10 1.027 -4.676 -22.832 1.00 0.00 C ATOM 153 CZ TYR A 10 2.298 -4.224 -23.205 1.00 0.00 C ATOM 154 OH TYR A 10 2.450 -3.449 -24.336 1.00 0.00 O ATOM 0 H TYR A 10 1.773 -7.605 -17.320 1.00 0.00 H new ATOM 0 HA TYR A 10 3.215 -5.385 -18.621 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.423 -7.553 -19.755 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.783 -6.964 -19.573 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.121 -5.602 -20.683 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.109 -5.813 -21.398 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.397 -4.211 -22.716 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.165 -4.417 -23.429 1.00 0.00 H new ATOM 0 HH TYR A 10 1.576 -3.311 -24.758 1.00 0.00 H new ATOM 164 N GLN A 11 0.022 -5.138 -17.774 1.00 0.00 N ATOM 165 CA GLN A 11 -1.033 -4.123 -17.492 1.00 0.00 C ATOM 166 C GLN A 11 -0.559 -3.175 -16.386 1.00 0.00 C ATOM 167 O GLN A 11 -0.979 -2.039 -16.309 1.00 0.00 O ATOM 168 CB GLN A 11 -2.311 -4.831 -17.043 1.00 0.00 C ATOM 169 CG GLN A 11 -3.085 -5.316 -18.271 1.00 0.00 C ATOM 170 CD GLN A 11 -4.307 -4.422 -18.490 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.407 -4.773 -18.110 1.00 0.00 O ATOM 172 NE2 GLN A 11 -4.161 -3.275 -19.093 1.00 0.00 N ATOM 0 H GLN A 11 -0.264 -6.108 -17.642 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.231 -3.548 -18.397 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.065 -5.675 -16.399 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.929 -4.151 -16.456 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.442 -5.294 -19.151 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.398 -6.351 -18.131 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.238 -2.980 -19.412 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.970 -2.673 -19.246 1.00 0.00 H new ATOM 181 N VAL A 12 0.312 -3.633 -15.528 1.00 0.00 N ATOM 182 CA VAL A 12 0.805 -2.754 -14.429 1.00 0.00 C ATOM 183 C VAL A 12 2.007 -1.944 -14.919 1.00 0.00 C ATOM 184 O VAL A 12 2.288 -0.872 -14.421 1.00 0.00 O ATOM 185 CB VAL A 12 1.221 -3.615 -13.235 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.423 -4.478 -13.621 1.00 0.00 C ATOM 187 CG2 VAL A 12 1.599 -2.711 -12.061 1.00 0.00 C ATOM 0 H VAL A 12 0.703 -4.575 -15.540 1.00 0.00 H new ATOM 0 HA VAL A 12 0.010 -2.073 -14.126 1.00 0.00 H new ATOM 0 HB VAL A 12 0.390 -4.259 -12.946 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.719 -5.091 -12.770 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.154 -5.123 -14.457 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.254 -3.835 -13.912 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.895 -3.324 -11.210 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.429 -2.067 -12.351 1.00 0.00 H new ATOM 0 HG23 VAL A 12 0.742 -2.097 -11.784 1.00 0.00 H new ATOM 197 N GLU A 13 2.720 -2.448 -15.890 1.00 0.00 N ATOM 198 CA GLU A 13 3.903 -1.704 -16.406 1.00 0.00 C ATOM 199 C GLU A 13 3.445 -0.658 -17.426 1.00 0.00 C ATOM 200 O GLU A 13 4.187 0.234 -17.789 1.00 0.00 O ATOM 201 CB GLU A 13 4.867 -2.683 -17.080 1.00 0.00 C ATOM 202 CG GLU A 13 6.032 -2.986 -16.135 1.00 0.00 C ATOM 203 CD GLU A 13 6.938 -4.047 -16.764 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.647 -4.461 -17.874 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.903 -4.426 -16.125 1.00 0.00 O ATOM 0 H GLU A 13 2.534 -3.341 -16.347 1.00 0.00 H new ATOM 0 HA GLU A 13 4.408 -1.207 -15.578 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.345 -3.605 -17.338 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.242 -2.258 -18.011 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.601 -2.077 -15.939 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.653 -3.338 -15.176 1.00 0.00 H new