USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 99 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 18 SER OG : rot 84:sc= 0.0676 USER MOD Single : A 19 THR OG1 : rot -104:sc= 1.26 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.280 -16.133 -3.161 1.00 0.00 N ATOM 54 CA GLY A 6 1.570 -14.820 -3.344 1.00 0.00 C ATOM 55 C GLY A 6 1.650 -14.026 -2.035 1.00 0.00 C ATOM 56 O GLY A 6 1.558 -12.815 -2.009 1.00 0.00 O ATOM 0 HA2 GLY A 6 2.026 -14.255 -4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.529 -14.989 -3.619 1.00 0.00 H new ATOM 60 N ALA A 7 1.818 -14.730 -0.953 1.00 0.00 N ATOM 61 CA ALA A 7 1.908 -14.098 0.395 1.00 0.00 C ATOM 62 C ALA A 7 3.128 -13.176 0.486 1.00 0.00 C ATOM 63 O ALA A 7 3.121 -12.192 1.200 1.00 0.00 O ATOM 64 CB ALA A 7 2.112 -15.222 1.411 1.00 0.00 C ATOM 0 H ALA A 7 1.899 -15.747 -0.945 1.00 0.00 H new ATOM 0 HA ALA A 7 1.004 -13.519 0.582 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.183 -14.798 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.268 -15.910 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 7 3.031 -15.760 1.179 1.00 0.00 H new ATOM 70 N LEU A 8 4.180 -13.497 -0.219 1.00 0.00 N ATOM 71 CA LEU A 8 5.414 -12.653 -0.171 1.00 0.00 C ATOM 72 C LEU A 8 5.233 -11.380 -1.006 1.00 0.00 C ATOM 73 O LEU A 8 5.534 -10.295 -0.541 1.00 0.00 O ATOM 74 CB LEU A 8 6.608 -13.459 -0.712 1.00 0.00 C ATOM 75 CG LEU A 8 6.624 -14.870 -0.101 1.00 0.00 C ATOM 76 CD1 LEU A 8 7.891 -15.602 -0.565 1.00 0.00 C ATOM 77 CD2 LEU A 8 6.608 -14.792 1.440 1.00 0.00 C ATOM 0 H LEU A 8 4.240 -14.312 -0.830 1.00 0.00 H new ATOM 0 HA LEU A 8 5.600 -12.366 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.547 -13.527 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.539 -12.944 -0.477 1.00 0.00 H new ATOM 0 HG LEU A 8 5.737 -15.411 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 8 7.910 -16.604 -0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.893 -15.673 -1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.771 -15.050 -0.236 1.00 0.00 H new ATOM 0 HD21 LEU A 8 6.620 -15.800 1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.486 -14.247 1.786 1.00 0.00 H new ATOM 0 HD23 LEU A 8 5.707 -14.274 1.769 1.00 0.00 H new ATOM 89 N PHE A 9 4.710 -11.478 -2.207 1.00 0.00 N ATOM 90 CA PHE A 9 4.498 -10.207 -2.972 1.00 0.00 C ATOM 91 C PHE A 9 3.472 -9.378 -2.194 1.00 0.00 C ATOM 92 O PHE A 9 3.662 -8.195 -2.002 1.00 0.00 O ATOM 93 CB PHE A 9 3.970 -10.450 -4.390 1.00 0.00 C ATOM 94 CG PHE A 9 5.028 -11.164 -5.208 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.987 -10.423 -5.913 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.051 -12.563 -5.262 1.00 0.00 C ATOM 97 CE1 PHE A 9 6.965 -11.081 -6.669 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.029 -13.221 -6.018 1.00 0.00 C ATOM 99 CZ PHE A 9 6.986 -12.479 -6.721 1.00 0.00 C ATOM 0 H PHE A 9 4.432 -12.341 -2.674 1.00 0.00 H new ATOM 0 HA PHE A 9 5.456 -9.697 -3.074 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.059 -11.048 -4.353 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.710 -9.502 -4.860 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.971 -9.344 -5.873 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.313 -13.136 -4.720 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.703 -10.509 -7.212 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.045 -14.300 -6.059 1.00 0.00 H new ATOM 0 HZ PHE A 9 7.741 -12.986 -7.304 1.00 0.00 H new ATOM 109 N LEU A 10 2.381 -9.951 -1.754 1.00 0.00 N ATOM 110 CA LEU A 10 1.368 -9.132 -1.021 1.00 0.00 C ATOM 111 C LEU A 10 2.013 -8.434 0.179 1.00 0.00 C ATOM 112 O LEU A 10 1.763 -7.274 0.443 1.00 0.00 O ATOM 113 CB LEU A 10 0.227 -10.043 -0.534 1.00 0.00 C ATOM 114 CG LEU A 10 -0.546 -10.650 -1.739 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.303 -11.908 -1.287 1.00 0.00 C ATOM 116 CD2 LEU A 10 -1.565 -9.640 -2.307 1.00 0.00 C ATOM 0 H LEU A 10 2.149 -10.938 -1.868 1.00 0.00 H new ATOM 0 HA LEU A 10 0.972 -8.374 -1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.633 -10.844 0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.458 -9.472 0.093 1.00 0.00 H new ATOM 0 HG LEU A 10 0.179 -10.900 -2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.844 -12.331 -2.134 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.593 -12.642 -0.906 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.010 -11.644 -0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.092 -10.089 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.282 -9.371 -1.531 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.042 -8.745 -2.643 1.00 0.00 H new ATOM 128 N GLY A 11 2.828 -9.133 0.918 1.00 0.00 N ATOM 129 CA GLY A 11 3.477 -8.518 2.110 1.00 0.00 C ATOM 130 C GLY A 11 4.189 -7.212 1.735 1.00 0.00 C ATOM 131 O GLY A 11 4.061 -6.222 2.426 1.00 0.00 O ATOM 0 H GLY A 11 3.074 -10.108 0.747 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.727 -8.321 2.876 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.194 -9.217 2.539 1.00 0.00 H new ATOM 135 N PHE A 12 4.953 -7.184 0.667 1.00 0.00 N ATOM 136 CA PHE A 12 5.683 -5.929 0.282 1.00 0.00 C ATOM 137 C PHE A 12 4.844 -5.024 -0.633 1.00 0.00 C ATOM 138 O PHE A 12 4.915 -3.815 -0.539 1.00 0.00 O ATOM 139 CB PHE A 12 6.976 -6.280 -0.466 1.00 0.00 C ATOM 140 CG PHE A 12 7.780 -5.019 -0.727 1.00 0.00 C ATOM 141 CD1 PHE A 12 7.570 -4.284 -1.901 1.00 0.00 C ATOM 142 CD2 PHE A 12 8.730 -4.585 0.208 1.00 0.00 C ATOM 143 CE1 PHE A 12 8.311 -3.120 -2.141 1.00 0.00 C ATOM 144 CE2 PHE A 12 9.469 -3.421 -0.033 1.00 0.00 C ATOM 145 CZ PHE A 12 9.260 -2.689 -1.206 1.00 0.00 C ATOM 0 H PHE A 12 5.103 -7.977 0.043 1.00 0.00 H new ATOM 0 HA PHE A 12 5.895 -5.396 1.209 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.567 -6.983 0.121 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.739 -6.772 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.836 -4.615 -2.621 1.00 0.00 H new ATOM 0 HD2 PHE A 12 8.892 -5.149 1.115 1.00 0.00 H new ATOM 0 HE1 PHE A 12 8.150 -2.555 -3.047 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.201 -3.088 0.688 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.831 -1.791 -1.391 1.00 0.00 H new ATOM 155 N LEU A 13 4.054 -5.581 -1.512 1.00 0.00 N ATOM 156 CA LEU A 13 3.229 -4.721 -2.416 1.00 0.00 C ATOM 157 C LEU A 13 2.216 -3.938 -1.561 1.00 0.00 C ATOM 158 O LEU A 13 1.657 -2.947 -1.983 1.00 0.00 O ATOM 159 CB LEU A 13 2.510 -5.624 -3.460 1.00 0.00 C ATOM 160 CG LEU A 13 2.361 -4.932 -4.843 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.632 -3.588 -4.702 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.743 -4.721 -5.520 1.00 0.00 C ATOM 0 H LEU A 13 3.943 -6.586 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 13 3.855 -4.009 -2.954 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.070 -6.552 -3.580 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.523 -5.894 -3.084 1.00 0.00 H new ATOM 0 HG LEU A 13 1.767 -5.590 -5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.538 -3.120 -5.682 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.640 -3.755 -4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.200 -2.934 -4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.605 -4.235 -6.486 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.368 -4.094 -4.884 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.228 -5.686 -5.666 1.00 0.00 H new ATOM 174 N GLY A 14 1.977 -4.384 -0.355 1.00 0.00 N ATOM 175 CA GLY A 14 1.002 -3.681 0.532 1.00 0.00 C ATOM 176 C GLY A 14 1.619 -2.389 1.073 1.00 0.00 C ATOM 177 O GLY A 14 0.966 -1.368 1.161 1.00 0.00 O ATOM 0 H GLY A 14 2.417 -5.208 0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.092 -3.454 -0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.717 -4.331 1.359 1.00 0.00 H new ATOM 181 N ALA A 15 2.869 -2.426 1.450 1.00 0.00 N ATOM 182 CA ALA A 15 3.561 -1.227 2.008 1.00 0.00 C ATOM 183 C ALA A 15 3.459 -0.063 1.018 1.00 0.00 C ATOM 184 O ALA A 15 3.426 1.090 1.394 1.00 0.00 O ATOM 185 CB ALA A 15 5.030 -1.604 2.194 1.00 0.00 C ATOM 0 H ALA A 15 3.454 -3.259 1.393 1.00 0.00 H new ATOM 0 HA ALA A 15 3.108 -0.922 2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.575 -0.753 2.602 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.105 -2.446 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.459 -1.882 1.231 1.00 0.00 H new ATOM 191 N ALA A 16 3.444 -0.370 -0.248 1.00 0.00 N ATOM 192 CA ALA A 16 3.388 0.683 -1.302 1.00 0.00 C ATOM 193 C ALA A 16 2.112 1.515 -1.174 1.00 0.00 C ATOM 194 O ALA A 16 2.154 2.729 -1.203 1.00 0.00 O ATOM 195 CB ALA A 16 3.450 -0.028 -2.655 1.00 0.00 C ATOM 0 H ALA A 16 3.469 -1.325 -0.605 1.00 0.00 H new ATOM 0 HA ALA A 16 4.224 1.375 -1.198 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.411 0.710 -3.456 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.379 -0.593 -2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.603 -0.708 -2.748 1.00 0.00 H new ATOM 201 N GLY A 17 0.978 0.885 -1.046 1.00 0.00 N ATOM 202 CA GLY A 17 -0.290 1.659 -0.935 1.00 0.00 C ATOM 203 C GLY A 17 -0.348 2.448 0.374 1.00 0.00 C ATOM 204 O GLY A 17 -0.849 3.553 0.445 1.00 0.00 O ATOM 0 H GLY A 17 0.874 -0.129 -1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.375 2.344 -1.779 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.140 0.978 -0.990 1.00 0.00 H new ATOM 208 N SER A 18 0.122 1.825 1.421 1.00 0.00 N ATOM 209 CA SER A 18 0.082 2.426 2.788 1.00 0.00 C ATOM 210 C SER A 18 1.060 3.593 2.952 1.00 0.00 C ATOM 211 O SER A 18 0.883 4.464 3.782 1.00 0.00 O ATOM 212 CB SER A 18 0.508 1.332 3.764 1.00 0.00 C ATOM 213 OG SER A 18 -0.368 0.219 3.633 1.00 0.00 O ATOM 0 H SER A 18 0.544 0.897 1.385 1.00 0.00 H new ATOM 0 HA SER A 18 -0.924 2.806 2.968 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.535 1.027 3.561 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.484 1.710 4.786 1.00 0.00 H new ATOM 0 HG SER A 18 -0.073 -0.343 2.886 1.00 0.00 H new ATOM 219 N THR A 19 2.095 3.603 2.156 1.00 0.00 N ATOM 220 CA THR A 19 3.124 4.691 2.215 1.00 0.00 C ATOM 221 C THR A 19 2.698 5.833 1.290 1.00 0.00 C ATOM 222 O THR A 19 2.873 6.996 1.594 1.00 0.00 O ATOM 223 CB THR A 19 4.466 4.098 1.756 1.00 0.00 C ATOM 224 OG1 THR A 19 4.265 3.355 0.561 1.00 0.00 O ATOM 225 CG2 THR A 19 5.032 3.173 2.840 1.00 0.00 C ATOM 0 H THR A 19 2.277 2.889 1.451 1.00 0.00 H new ATOM 0 HA THR A 19 3.223 5.083 3.227 1.00 0.00 H new ATOM 0 HB THR A 19 5.172 4.908 1.576 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.270 2.397 0.767 1.00 0.00 H new ATOM 0 HG21 THR A 19 5.983 2.758 2.505 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.187 3.740 3.758 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.329 2.362 3.029 1.00 0.00 H new ATOM 233 N MET A 20 2.151 5.499 0.152 1.00 0.00 N ATOM 234 CA MET A 20 1.712 6.533 -0.831 1.00 0.00 C ATOM 235 C MET A 20 0.391 7.153 -0.376 1.00 0.00 C ATOM 236 O MET A 20 0.132 8.319 -0.593 1.00 0.00 O ATOM 237 CB MET A 20 1.540 5.846 -2.188 1.00 0.00 C ATOM 238 CG MET A 20 1.230 6.896 -3.255 1.00 0.00 C ATOM 239 SD MET A 20 1.188 6.108 -4.884 1.00 0.00 S ATOM 240 CE MET A 20 1.461 7.604 -5.867 1.00 0.00 C ATOM 0 H MET A 20 1.987 4.537 -0.143 1.00 0.00 H new ATOM 0 HA MET A 20 2.451 7.330 -0.906 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.448 5.303 -2.450 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.734 5.114 -2.138 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.272 7.372 -3.045 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.986 7.681 -3.238 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.472 7.346 -6.926 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.659 8.317 -5.675 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.417 8.051 -5.592 1.00 0.00 H new