USER MOD reduce.3.24.130724 H: found=0, std=0, add=61, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 61 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 7 ASN : amide:sc= -2.08 K(o=-2.1,f=-5.5!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0.0489 USER MOD ----------------------------------------------------------------- ATOM 67 N PRO A 5 -7.906 3.469 -2.192 1.00 0.00 N ATOM 68 CA PRO A 5 -7.644 4.057 -3.539 1.00 0.00 C ATOM 69 C PRO A 5 -6.190 3.880 -3.990 1.00 0.00 C ATOM 70 O PRO A 5 -5.266 4.017 -3.214 1.00 0.00 O ATOM 71 CB PRO A 5 -7.963 5.541 -3.356 1.00 0.00 C ATOM 72 CG PRO A 5 -7.768 5.814 -1.900 1.00 0.00 C ATOM 73 CD PRO A 5 -8.062 4.509 -1.162 1.00 0.00 C ATOM 0 HA PRO A 5 -8.241 3.569 -4.309 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.304 6.162 -3.963 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.985 5.764 -3.664 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.750 6.149 -1.703 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -8.435 6.607 -1.563 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -7.371 4.356 -0.333 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.068 4.507 -0.743 1.00 0.00 H new ATOM 81 N GLU A 6 -5.984 3.575 -5.244 1.00 0.00 N ATOM 82 CA GLU A 6 -4.602 3.387 -5.755 1.00 0.00 C ATOM 83 C GLU A 6 -3.843 4.717 -5.699 1.00 0.00 C ATOM 84 O GLU A 6 -3.228 5.133 -6.661 1.00 0.00 O ATOM 85 CB GLU A 6 -4.657 2.892 -7.203 1.00 0.00 C ATOM 86 CG GLU A 6 -6.017 2.245 -7.474 1.00 0.00 C ATOM 87 CD GLU A 6 -6.307 1.196 -6.398 1.00 0.00 C ATOM 88 OE1 GLU A 6 -5.424 0.403 -6.118 1.00 0.00 O ATOM 89 OE2 GLU A 6 -7.409 1.203 -5.875 1.00 0.00 O ATOM 0 H GLU A 6 -6.721 3.448 -5.938 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.086 2.652 -5.137 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.496 3.724 -7.889 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.858 2.172 -7.382 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.799 3.004 -7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -6.021 1.781 -8.460 1.00 0.00 H new ATOM 96 N ASN A 7 -3.877 5.381 -4.578 1.00 0.00 N ATOM 97 CA ASN A 7 -3.155 6.673 -4.452 1.00 0.00 C ATOM 98 C ASN A 7 -2.953 7.008 -2.974 1.00 0.00 C ATOM 99 O ASN A 7 -3.166 8.123 -2.540 1.00 0.00 O ATOM 100 CB ASN A 7 -3.952 7.788 -5.134 1.00 0.00 C ATOM 101 CG ASN A 7 -3.407 8.025 -6.534 1.00 0.00 C ATOM 102 OD1 ASN A 7 -2.462 7.389 -6.956 1.00 0.00 O ATOM 103 ND2 ASN A 7 -3.974 8.926 -7.276 1.00 0.00 N ATOM 0 H ASN A 7 -4.377 5.081 -3.741 1.00 0.00 H new ATOM 0 HA ASN A 7 -2.183 6.587 -4.937 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -5.006 7.516 -5.185 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.888 8.705 -4.548 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.626 9.103 -8.219 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.767 9.457 -6.917 1.00 0.00 H new ATOM 110 N TYR A 8 -2.538 6.046 -2.203 1.00 0.00 N ATOM 111 CA TYR A 8 -2.307 6.280 -0.748 1.00 0.00 C ATOM 112 C TYR A 8 -1.391 5.173 -0.228 1.00 0.00 C ATOM 113 O TYR A 8 -0.206 5.364 -0.040 1.00 0.00 O ATOM 114 CB TYR A 8 -3.653 6.251 -0.011 1.00 0.00 C ATOM 115 CG TYR A 8 -3.510 5.537 1.315 1.00 0.00 C ATOM 116 CD1 TYR A 8 -2.464 5.871 2.184 1.00 0.00 C ATOM 117 CD2 TYR A 8 -4.426 4.540 1.674 1.00 0.00 C ATOM 118 CE1 TYR A 8 -2.334 5.209 3.412 1.00 0.00 C ATOM 119 CE2 TYR A 8 -4.297 3.878 2.900 1.00 0.00 C ATOM 120 CZ TYR A 8 -3.251 4.213 3.770 1.00 0.00 C ATOM 121 OH TYR A 8 -3.126 3.560 4.980 1.00 0.00 O ATOM 0 H TYR A 8 -2.346 5.096 -2.520 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.841 7.251 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -4.008 7.269 0.153 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -4.400 5.747 -0.624 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -1.757 6.639 1.908 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.233 4.282 1.004 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -1.527 5.467 4.082 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -5.003 3.109 3.176 1.00 0.00 H new ATOM 0 HH TYR A 8 -3.845 2.900 5.071 1.00 0.00 H new ATOM 131 N PHE A 9 -1.933 4.007 -0.026 1.00 0.00 N ATOM 132 CA PHE A 9 -1.106 2.865 0.447 1.00 0.00 C ATOM 133 C PHE A 9 -0.359 2.296 -0.747 1.00 0.00 C ATOM 134 O PHE A 9 -0.032 2.998 -1.683 1.00 0.00 O ATOM 135 CB PHE A 9 -2.017 1.789 1.050 1.00 0.00 C ATOM 136 CG PHE A 9 -2.686 0.998 -0.053 1.00 0.00 C ATOM 137 CD1 PHE A 9 -3.615 1.616 -0.901 1.00 0.00 C ATOM 138 CD2 PHE A 9 -2.381 -0.359 -0.223 1.00 0.00 C ATOM 139 CE1 PHE A 9 -4.235 0.879 -1.917 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.002 -1.095 -1.239 1.00 0.00 C ATOM 141 CZ PHE A 9 -3.929 -0.476 -2.087 1.00 0.00 C ATOM 0 H PHE A 9 -2.920 3.794 -0.169 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.400 3.196 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.434 1.122 1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.772 2.254 1.684 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.853 2.661 -0.771 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.666 -0.837 0.430 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.950 1.357 -2.570 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.766 -2.141 -1.369 1.00 0.00 H new ATOM 0 HZ PHE A 9 -4.407 -1.044 -2.871 1.00 0.00 H new ATOM 151 N SER A 10 -0.098 1.033 -0.730 1.00 0.00 N ATOM 152 CA SER A 10 0.618 0.420 -1.879 1.00 0.00 C ATOM 153 C SER A 10 -0.380 0.247 -3.023 1.00 0.00 C ATOM 154 O SER A 10 -1.330 -0.500 -2.922 1.00 0.00 O ATOM 155 CB SER A 10 1.175 -0.944 -1.470 1.00 0.00 C ATOM 156 OG SER A 10 1.355 -0.975 -0.060 1.00 0.00 O ATOM 0 H SER A 10 -0.346 0.393 0.025 1.00 0.00 H new ATOM 0 HA SER A 10 1.445 1.057 -2.192 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.492 -1.736 -1.778 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.124 -1.128 -1.973 1.00 0.00 H new ATOM 0 HG SER A 10 1.710 -1.849 0.205 1.00 0.00 H new ATOM 162 N GLU A 11 -0.187 0.956 -4.099 1.00 0.00 N ATOM 163 CA GLU A 11 -1.140 0.857 -5.228 1.00 0.00 C ATOM 164 C GLU A 11 -0.878 -0.430 -6.008 1.00 0.00 C ATOM 165 O GLU A 11 -0.455 -0.412 -7.147 1.00 0.00 O ATOM 166 CB GLU A 11 -0.972 2.071 -6.144 1.00 0.00 C ATOM 167 CG GLU A 11 0.415 2.038 -6.792 1.00 0.00 C ATOM 168 CD GLU A 11 0.922 3.469 -6.985 1.00 0.00 C ATOM 169 OE1 GLU A 11 0.568 4.316 -6.182 1.00 0.00 O ATOM 170 OE2 GLU A 11 1.657 3.692 -7.934 1.00 0.00 O ATOM 0 H GLU A 11 0.592 1.599 -4.242 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.160 0.837 -4.845 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.744 2.068 -6.913 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.095 2.991 -5.572 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.108 1.477 -6.165 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.367 1.525 -7.753 1.00 0.00 H new ATOM 177 N ARG A 12 -1.143 -1.550 -5.392 1.00 0.00 N ATOM 178 CA ARG A 12 -0.936 -2.851 -6.064 1.00 0.00 C ATOM 179 C ARG A 12 -2.021 -3.825 -5.597 1.00 0.00 C ATOM 180 O ARG A 12 -2.419 -3.812 -4.448 1.00 0.00 O ATOM 181 CB ARG A 12 0.445 -3.405 -5.700 1.00 0.00 C ATOM 182 CG ARG A 12 1.517 -2.696 -6.526 1.00 0.00 C ATOM 183 CD ARG A 12 2.877 -2.860 -5.844 1.00 0.00 C ATOM 184 NE ARG A 12 3.164 -1.658 -5.011 1.00 0.00 N ATOM 185 CZ ARG A 12 3.858 -0.670 -5.507 1.00 0.00 C ATOM 186 NH1 ARG A 12 5.053 -0.887 -5.984 1.00 0.00 N ATOM 187 NH2 ARG A 12 3.357 0.535 -5.524 1.00 0.00 N ATOM 0 H ARG A 12 -1.499 -1.613 -4.438 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.993 -2.723 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.637 -3.261 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 12 0.478 -4.478 -5.887 1.00 0.00 H new ATOM 0 HG2 ARG A 12 1.550 -3.112 -7.533 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.274 -1.638 -6.627 1.00 0.00 H new ATOM 0 HD2 ARG A 12 2.878 -3.755 -5.222 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.658 -2.991 -6.593 1.00 0.00 H new ATOM 0 HE ARG A 12 2.818 -1.607 -4.053 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.445 -1.829 -5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 12 5.595 -0.115 -6.372 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.423 0.704 -5.150 1.00 0.00 H new ATOM 0 HH22 ARG A 12 3.899 1.307 -5.912 1.00 0.00 H new