USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 179:sc= -0.0161 (180deg=-0.019) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.0539 USER MOD Single : A 7 ASN :FLIP amide:sc= 0 F(o=-0.84,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.271 K(o=-0.27,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.317 -1.992 0.767 1.00 0.00 N ATOM 2 CA GLY A 1 -7.755 -3.263 1.116 1.00 0.00 C ATOM 3 C GLY A 1 -6.614 -3.629 0.220 1.00 0.00 C ATOM 4 O GLY A 1 -6.647 -4.662 -0.449 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.116 -1.780 1.399 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.412 -3.237 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.526 -4.031 1.055 1.00 0.00 H new ATOM 8 N LYS A 2 -5.619 -2.777 0.173 1.00 0.00 N ATOM 9 CA LYS A 2 -4.454 -3.012 -0.642 1.00 0.00 C ATOM 10 C LYS A 2 -3.251 -2.351 0.010 1.00 0.00 C ATOM 11 O LYS A 2 -3.350 -1.227 0.479 1.00 0.00 O ATOM 12 CB LYS A 2 -4.694 -2.450 -2.045 1.00 0.00 C ATOM 13 CG LYS A 2 -3.569 -2.674 -3.034 1.00 0.00 C ATOM 14 CD LYS A 2 -3.952 -2.116 -4.385 1.00 0.00 C ATOM 15 CE LYS A 2 -2.871 -2.342 -5.416 1.00 0.00 C ATOM 16 NZ LYS A 2 -3.285 -1.850 -6.744 1.00 0.00 N ATOM 0 H LYS A 2 -5.595 -1.903 0.698 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.262 -4.081 -0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.603 -2.897 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.875 -1.378 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -2.658 -2.193 -2.677 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.354 -3.739 -3.119 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.878 -2.583 -4.721 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.149 -1.048 -4.294 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.958 -1.834 -5.106 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.639 -3.405 -5.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.522 -2.019 -7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.143 -2.353 -7.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.482 -0.830 -6.690 1.00 0.00 H new ATOM 30 N ALA A 3 -2.151 -3.052 0.066 1.00 0.00 N ATOM 31 CA ALA A 3 -0.926 -2.560 0.659 1.00 0.00 C ATOM 32 C ALA A 3 0.295 -2.958 -0.118 1.00 0.00 C ATOM 33 O ALA A 3 0.445 -4.106 -0.539 1.00 0.00 O ATOM 34 CB ALA A 3 -0.815 -2.974 2.132 1.00 0.00 C ATOM 0 H ALA A 3 -2.074 -3.999 -0.305 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.975 -1.472 0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 3 0.116 -2.589 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.658 -2.566 2.689 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.824 -4.061 2.206 1.00 0.00 H new ATOM 39 N LEU A 4 1.140 -1.993 -0.333 1.00 0.00 N ATOM 40 CA LEU A 4 2.391 -2.181 -0.989 1.00 0.00 C ATOM 41 C LEU A 4 3.470 -2.168 0.061 1.00 0.00 C ATOM 42 O LEU A 4 3.727 -1.136 0.701 1.00 0.00 O ATOM 43 CB LEU A 4 2.622 -1.062 -2.002 1.00 0.00 C ATOM 44 CG LEU A 4 3.943 -1.089 -2.778 1.00 0.00 C ATOM 45 CD1 LEU A 4 4.055 -2.344 -3.628 1.00 0.00 C ATOM 46 CD2 LEU A 4 4.070 0.155 -3.635 1.00 0.00 C ATOM 0 H LEU A 4 0.969 -1.029 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 4 2.402 -3.130 -1.526 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.805 -1.084 -2.723 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.558 -0.110 -1.476 1.00 0.00 H new ATOM 0 HG LEU A 4 4.762 -1.104 -2.059 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.002 -2.335 -4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.011 -3.224 -2.986 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.232 -2.375 -4.342 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.012 0.125 -4.182 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.241 0.196 -4.342 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.048 1.039 -2.998 1.00 0.00 H new ATOM 58 N PHE A 5 4.063 -3.295 0.262 1.00 0.00 N ATOM 59 CA PHE A 5 5.088 -3.443 1.251 1.00 0.00 C ATOM 60 C PHE A 5 6.412 -3.152 0.609 1.00 0.00 C ATOM 61 O PHE A 5 7.048 -4.027 0.015 1.00 0.00 O ATOM 62 CB PHE A 5 5.056 -4.844 1.873 1.00 0.00 C ATOM 63 CG PHE A 5 3.720 -5.191 2.476 1.00 0.00 C ATOM 64 CD1 PHE A 5 3.337 -4.657 3.692 1.00 0.00 C ATOM 65 CD2 PHE A 5 2.846 -6.045 1.822 1.00 0.00 C ATOM 66 CE1 PHE A 5 2.114 -4.965 4.242 1.00 0.00 C ATOM 67 CE2 PHE A 5 1.622 -6.357 2.369 1.00 0.00 C ATOM 68 CZ PHE A 5 1.254 -5.817 3.581 1.00 0.00 C ATOM 0 H PHE A 5 3.853 -4.148 -0.256 1.00 0.00 H new ATOM 0 HA PHE A 5 4.921 -2.739 2.066 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.306 -5.580 1.109 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.824 -4.911 2.643 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.005 -3.990 4.216 1.00 0.00 H new ATOM 0 HD2 PHE A 5 3.129 -6.471 0.871 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.827 -4.539 5.192 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.951 -7.024 1.848 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.294 -6.060 4.013 1.00 0.00 H new ATOM 78 N SER A 6 6.755 -1.901 0.612 1.00 0.00 N ATOM 79 CA SER A 6 7.955 -1.396 0.012 1.00 0.00 C ATOM 80 C SER A 6 8.323 -0.108 0.726 1.00 0.00 C ATOM 81 O SER A 6 7.812 0.163 1.819 1.00 0.00 O ATOM 82 CB SER A 6 7.700 -1.124 -1.484 1.00 0.00 C ATOM 83 OG SER A 6 7.304 -2.309 -2.159 1.00 0.00 O ATOM 0 H SER A 6 6.187 -1.175 1.048 1.00 0.00 H new ATOM 0 HA SER A 6 8.769 -2.116 0.099 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.926 -0.364 -1.592 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.604 -0.725 -1.944 1.00 0.00 H new ATOM 0 HG SER A 6 7.147 -2.109 -3.105 1.00 0.00 H new ATOM 89 N ASN A 7 9.203 0.661 0.148 1.00 0.00 N ATOM 90 CA ASN A 7 9.565 1.944 0.692 1.00 0.00 C ATOM 91 C ASN A 7 9.213 3.012 -0.320 1.00 0.00 C ATOM 92 O ASN A 7 9.846 3.089 -1.385 1.00 0.00 O ATOM 93 CB ASN A 7 11.062 2.009 1.031 1.00 0.00 C ATOM 94 CG ASN A 7 11.483 1.069 2.154 1.00 0.00 C ATOM 95 OD1 ASN A 7 10.629 0.863 3.131 1.00 0.00 O flip ATOM 96 ND2 ASN A 7 12.592 0.546 2.147 1.00 0.00 N flip ATOM 0 H ASN A 7 9.691 0.418 -0.714 1.00 0.00 H new ATOM 0 HA ASN A 7 9.015 2.104 1.619 1.00 0.00 H new ATOM 0 HB2 ASN A 7 11.638 1.771 0.136 1.00 0.00 H new ATOM 0 HB3 ASN A 7 11.317 3.031 1.311 1.00 0.00 H new ATOM 0 HD21 ASN A 7 13.235 0.724 1.375 1.00 0.00 H new ATOM 0 HD22 ASN A 7 12.872 -0.067 2.913 1.00 0.00 H new ATOM 103 N PRO A 8 8.207 3.853 -0.043 1.00 0.00 N ATOM 104 CA PRO A 8 7.443 3.840 1.211 1.00 0.00 C ATOM 105 C PRO A 8 6.281 2.828 1.193 1.00 0.00 C ATOM 106 O PRO A 8 5.866 2.362 0.121 1.00 0.00 O ATOM 107 CB PRO A 8 6.893 5.265 1.260 1.00 0.00 C ATOM 108 CG PRO A 8 6.663 5.630 -0.166 1.00 0.00 C ATOM 109 CD PRO A 8 7.698 4.884 -0.971 1.00 0.00 C ATOM 0 HA PRO A 8 8.052 3.548 2.066 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.968 5.313 1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.599 5.946 1.734 1.00 0.00 H new ATOM 0 HG2 PRO A 8 5.656 5.355 -0.479 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.760 6.706 -0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.261 4.436 -1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.496 5.547 -1.306 1.00 0.00 H new ATOM 117 N PRO A 9 5.780 2.425 2.373 1.00 0.00 N ATOM 118 CA PRO A 9 4.629 1.546 2.455 1.00 0.00 C ATOM 119 C PRO A 9 3.358 2.302 2.057 1.00 0.00 C ATOM 120 O PRO A 9 2.856 3.167 2.798 1.00 0.00 O ATOM 121 CB PRO A 9 4.590 1.116 3.928 1.00 0.00 C ATOM 122 CG PRO A 9 5.317 2.190 4.667 1.00 0.00 C ATOM 123 CD PRO A 9 6.324 2.763 3.707 1.00 0.00 C ATOM 0 HA PRO A 9 4.694 0.690 1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.564 1.019 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.069 0.147 4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.626 2.960 5.010 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.810 1.787 5.552 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.428 3.841 3.834 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.312 2.327 3.857 1.00 0.00 H new ATOM 131 N ILE A 10 2.889 2.040 0.875 1.00 0.00 N ATOM 132 CA ILE A 10 1.723 2.708 0.352 1.00 0.00 C ATOM 133 C ILE A 10 0.520 1.800 0.485 1.00 0.00 C ATOM 134 O ILE A 10 0.503 0.693 -0.063 1.00 0.00 O ATOM 135 CB ILE A 10 1.931 3.117 -1.132 1.00 0.00 C ATOM 136 CG1 ILE A 10 3.165 4.032 -1.252 1.00 0.00 C ATOM 137 CG2 ILE A 10 0.688 3.822 -1.675 1.00 0.00 C ATOM 138 CD1 ILE A 10 3.515 4.435 -2.670 1.00 0.00 C ATOM 0 H ILE A 10 3.301 1.356 0.240 1.00 0.00 H new ATOM 0 HA ILE A 10 1.555 3.619 0.927 1.00 0.00 H new ATOM 0 HB ILE A 10 2.097 2.218 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.991 4.933 -0.664 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.022 3.524 -0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.853 4.101 -2.716 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.168 3.151 -1.611 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.492 4.718 -1.086 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.395 5.078 -2.659 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.724 3.543 -3.261 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.677 4.975 -3.112 1.00 0.00 H new ATOM 150 N ALA A 11 -0.457 2.232 1.244 1.00 0.00 N ATOM 151 CA ALA A 11 -1.631 1.440 1.455 1.00 0.00 C ATOM 152 C ALA A 11 -2.853 2.174 0.980 1.00 0.00 C ATOM 153 O ALA A 11 -2.877 3.415 0.943 1.00 0.00 O ATOM 154 CB ALA A 11 -1.788 1.007 2.920 1.00 0.00 C ATOM 0 H ALA A 11 -0.457 3.132 1.725 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.516 0.529 0.867 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.693 0.409 3.028 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.924 0.414 3.219 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.859 1.890 3.555 1.00 0.00 H new ATOM 159 N PHE A 12 -3.833 1.426 0.590 1.00 0.00 N ATOM 160 CA PHE A 12 -5.066 1.946 0.081 1.00 0.00 C ATOM 161 C PHE A 12 -6.199 1.387 0.923 1.00 0.00 C ATOM 162 O PHE A 12 -6.259 0.163 1.157 1.00 0.00 O ATOM 163 CB PHE A 12 -5.255 1.532 -1.388 1.00 0.00 C ATOM 164 CG PHE A 12 -4.163 1.987 -2.324 1.00 0.00 C ATOM 165 CD1 PHE A 12 -4.280 3.177 -3.017 1.00 0.00 C ATOM 166 CD2 PHE A 12 -3.021 1.221 -2.510 1.00 0.00 C ATOM 167 CE1 PHE A 12 -3.285 3.595 -3.874 1.00 0.00 C ATOM 168 CE2 PHE A 12 -2.022 1.635 -3.363 1.00 0.00 C ATOM 169 CZ PHE A 12 -2.154 2.824 -4.048 1.00 0.00 C ATOM 0 H PHE A 12 -3.800 0.407 0.616 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.057 3.035 0.130 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -5.326 0.445 -1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.206 1.930 -1.742 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -5.162 3.787 -2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.914 0.287 -1.978 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.391 4.527 -4.410 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.137 1.030 -3.495 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.374 3.151 -4.719 1.00 0.00 H new ATOM 179 N PRO A 13 -7.136 2.247 1.366 1.00 0.00 N ATOM 180 CA PRO A 13 -8.237 1.853 2.269 1.00 0.00 C ATOM 181 C PRO A 13 -9.277 0.893 1.643 1.00 0.00 C ATOM 182 O PRO A 13 -10.272 0.532 2.279 1.00 0.00 O ATOM 183 CB PRO A 13 -8.881 3.183 2.661 1.00 0.00 C ATOM 184 CG PRO A 13 -8.512 4.138 1.577 1.00 0.00 C ATOM 185 CD PRO A 13 -7.183 3.692 1.045 1.00 0.00 C ATOM 0 HA PRO A 13 -7.851 1.280 3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.963 3.085 2.746 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -8.515 3.527 3.628 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.264 4.138 0.788 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.453 5.156 1.962 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.104 3.865 -0.028 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.362 4.233 1.516 1.00 0.00 H new ATOM 193 N ASN A 14 -9.041 0.473 0.414 1.00 0.00 N ATOM 194 CA ASN A 14 -9.914 -0.504 -0.240 1.00 0.00 C ATOM 195 C ASN A 14 -9.392 -1.910 0.009 1.00 0.00 C ATOM 196 O ASN A 14 -9.953 -2.895 -0.476 1.00 0.00 O ATOM 197 CB ASN A 14 -10.056 -0.238 -1.754 1.00 0.00 C ATOM 198 CG ASN A 14 -8.751 -0.335 -2.532 1.00 0.00 C ATOM 199 OD1 ASN A 14 -8.023 0.644 -2.639 1.00 0.00 O ATOM 200 ND2 ASN A 14 -8.467 -1.483 -3.100 1.00 0.00 N ATOM 0 H ASN A 14 -8.256 0.788 -0.156 1.00 0.00 H new ATOM 0 HA ASN A 14 -10.909 -0.404 0.195 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -10.768 -0.950 -2.171 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.478 0.756 -1.898 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.616 -1.582 -3.653 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.098 -2.277 -2.989 1.00 0.00 H new