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 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -110:sc= 1.13 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N GLY A 6 2.342 -15.910 -3.239 1.00 0.00 N ATOM 54 CA GLY A 6 1.453 -14.710 -3.343 1.00 0.00 C ATOM 55 C GLY A 6 1.549 -13.925 -2.026 1.00 0.00 C ATOM 56 O GLY A 6 1.483 -12.711 -1.998 1.00 0.00 O ATOM 0 HA2 GLY A 6 1.757 -14.084 -4.182 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.423 -15.015 -3.529 1.00 0.00 H new ATOM 60 N ALA A 7 1.699 -14.631 -0.935 1.00 0.00 N ATOM 61 CA ALA A 7 1.798 -13.993 0.413 1.00 0.00 C ATOM 62 C ALA A 7 3.047 -13.105 0.503 1.00 0.00 C ATOM 63 O ALA A 7 3.082 -12.130 1.226 1.00 0.00 O ATOM 64 CB ALA A 7 1.956 -15.122 1.445 1.00 0.00 C ATOM 0 H ALA A 7 1.759 -15.649 -0.922 1.00 0.00 H new ATOM 0 HA ALA A 7 0.911 -13.385 0.593 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.032 -14.693 2.444 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.090 -15.782 1.398 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.859 -15.692 1.225 1.00 0.00 H new ATOM 70 N LEU A 8 4.080 -13.457 -0.218 1.00 0.00 N ATOM 71 CA LEU A 8 5.349 -12.672 -0.185 1.00 0.00 C ATOM 72 C LEU A 8 5.194 -11.387 -1.004 1.00 0.00 C ATOM 73 O LEU A 8 5.505 -10.311 -0.527 1.00 0.00 O ATOM 74 CB LEU A 8 6.482 -13.540 -0.763 1.00 0.00 C ATOM 75 CG LEU A 8 7.789 -12.734 -0.939 1.00 0.00 C ATOM 76 CD1 LEU A 8 8.165 -12.007 0.367 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.916 -13.700 -1.334 1.00 0.00 C ATOM 0 H LEU A 8 4.097 -14.267 -0.837 1.00 0.00 H new ATOM 0 HA LEU A 8 5.587 -12.396 0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.664 -14.388 -0.102 1.00 0.00 H new ATOM 0 HB3 LEU A 8 6.173 -13.947 -1.726 1.00 0.00 H new ATOM 0 HG LEU A 8 7.643 -11.984 -1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 8 9.088 -11.447 0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 8 7.365 -11.321 0.645 1.00 0.00 H new ATOM 0 HD13 LEU A 8 8.308 -12.738 1.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.844 -13.143 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.046 -14.447 -0.551 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.659 -14.196 -2.270 1.00 0.00 H new ATOM 89 N PHE A 9 4.669 -11.469 -2.205 1.00 0.00 N ATOM 90 CA PHE A 9 4.470 -10.191 -2.957 1.00 0.00 C ATOM 91 C PHE A 9 3.419 -9.381 -2.189 1.00 0.00 C ATOM 92 O PHE A 9 3.607 -8.203 -1.974 1.00 0.00 O ATOM 93 CB PHE A 9 3.986 -10.410 -4.400 1.00 0.00 C ATOM 94 CG PHE A 9 5.123 -10.963 -5.241 1.00 0.00 C ATOM 95 CD1 PHE A 9 6.000 -10.088 -5.896 1.00 0.00 C ATOM 96 CD2 PHE A 9 5.303 -12.349 -5.360 1.00 0.00 C ATOM 97 CE1 PHE A 9 7.052 -10.595 -6.668 1.00 0.00 C ATOM 98 CE2 PHE A 9 6.354 -12.855 -6.135 1.00 0.00 C ATOM 99 CZ PHE A 9 7.228 -11.978 -6.788 1.00 0.00 C ATOM 0 H PHE A 9 4.381 -12.325 -2.679 1.00 0.00 H new ATOM 0 HA PHE A 9 5.427 -9.674 -3.029 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.143 -11.101 -4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.632 -9.469 -4.822 1.00 0.00 H new ATOM 0 HD1 PHE A 9 5.864 -9.020 -5.805 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.631 -13.026 -4.854 1.00 0.00 H new ATOM 0 HE1 PHE A 9 7.728 -9.919 -7.171 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.490 -13.922 -6.229 1.00 0.00 H new ATOM 0 HZ PHE A 9 8.039 -12.369 -7.385 1.00 0.00 H new ATOM 109 N LEU A 10 2.319 -9.956 -1.768 1.00 0.00 N ATOM 110 CA LEU A 10 1.303 -9.139 -1.035 1.00 0.00 C ATOM 111 C LEU A 10 1.960 -8.454 0.170 1.00 0.00 C ATOM 112 O LEU A 10 1.729 -7.292 0.439 1.00 0.00 O ATOM 113 CB LEU A 10 0.160 -10.065 -0.573 1.00 0.00 C ATOM 114 CG LEU A 10 -0.837 -9.324 0.343 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.340 -8.031 -0.329 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.027 -10.252 0.629 1.00 0.00 C ATOM 0 H LEU A 10 2.083 -10.940 -1.897 1.00 0.00 H new ATOM 0 HA LEU A 10 0.899 -8.367 -1.691 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.367 -10.456 -1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.577 -10.921 -0.041 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.335 -9.053 1.272 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.041 -7.525 0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.494 -7.374 -0.532 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.840 -8.278 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.740 -9.741 1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.514 -10.518 -0.309 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.672 -11.156 1.123 1.00 0.00 H new ATOM 128 N GLY A 11 2.763 -9.171 0.900 1.00 0.00 N ATOM 129 CA GLY A 11 3.426 -8.577 2.095 1.00 0.00 C ATOM 130 C GLY A 11 4.167 -7.287 1.724 1.00 0.00 C ATOM 131 O GLY A 11 4.076 -6.303 2.429 1.00 0.00 O ATOM 0 H GLY A 11 2.991 -10.149 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.681 -8.366 2.862 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.127 -9.294 2.521 1.00 0.00 H new ATOM 135 N PHE A 12 4.914 -7.265 0.643 1.00 0.00 N ATOM 136 CA PHE A 12 5.672 -6.025 0.259 1.00 0.00 C ATOM 137 C PHE A 12 4.843 -5.098 -0.644 1.00 0.00 C ATOM 138 O PHE A 12 4.938 -3.891 -0.542 1.00 0.00 O ATOM 139 CB PHE A 12 6.958 -6.402 -0.490 1.00 0.00 C ATOM 140 CG PHE A 12 7.839 -5.177 -0.654 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.735 -4.819 0.363 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.758 -4.398 -1.818 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.547 -3.688 0.216 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.571 -3.267 -1.962 1.00 0.00 C ATOM 145 CZ PHE A 12 9.465 -2.913 -0.946 1.00 0.00 C ATOM 0 H PHE A 12 5.032 -8.054 0.008 1.00 0.00 H new ATOM 0 HA PHE A 12 5.904 -5.498 1.184 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.495 -7.176 0.059 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.712 -6.817 -1.467 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.799 -5.416 1.261 1.00 0.00 H new ATOM 0 HD2 PHE A 12 7.068 -4.671 -2.603 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.237 -3.414 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.508 -2.668 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 12 10.092 -2.041 -1.059 1.00 0.00 H new ATOM 155 N LEU A 13 4.034 -5.633 -1.521 1.00 0.00 N ATOM 156 CA LEU A 13 3.216 -4.749 -2.409 1.00 0.00 C ATOM 157 C LEU A 13 2.205 -3.978 -1.545 1.00 0.00 C ATOM 158 O LEU A 13 1.647 -2.984 -1.966 1.00 0.00 O ATOM 159 CB LEU A 13 2.475 -5.610 -3.471 1.00 0.00 C ATOM 160 CG LEU A 13 3.341 -5.845 -4.748 1.00 0.00 C ATOM 161 CD1 LEU A 13 3.335 -4.599 -5.660 1.00 0.00 C ATOM 162 CD2 LEU A 13 4.798 -6.208 -4.380 1.00 0.00 C ATOM 0 H LEU A 13 3.904 -6.635 -1.662 1.00 0.00 H new ATOM 0 HA LEU A 13 3.862 -4.042 -2.929 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.207 -6.572 -3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.544 -5.117 -3.751 1.00 0.00 H new ATOM 0 HG LEU A 13 2.897 -6.682 -5.287 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.946 -4.791 -6.542 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.313 -4.378 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.742 -3.747 -5.115 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.375 -6.365 -5.291 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.242 -5.395 -3.806 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.806 -7.120 -3.783 1.00 0.00 H new ATOM 174 N GLY A 14 1.968 -4.430 -0.341 1.00 0.00 N ATOM 175 CA GLY A 14 1.000 -3.727 0.550 1.00 0.00 C ATOM 176 C GLY A 14 1.635 -2.442 1.078 1.00 0.00 C ATOM 177 O GLY A 14 0.994 -1.415 1.185 1.00 0.00 O ATOM 0 H GLY A 14 2.405 -5.258 0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.087 -3.495 0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.718 -4.374 1.381 1.00 0.00 H new ATOM 181 N ALA A 15 2.892 -2.496 1.422 1.00 0.00 N ATOM 182 CA ALA A 15 3.613 -1.310 1.961 1.00 0.00 C ATOM 183 C ALA A 15 3.503 -0.148 0.972 1.00 0.00 C ATOM 184 O ALA A 15 3.515 1.006 1.345 1.00 0.00 O ATOM 185 CB ALA A 15 5.081 -1.714 2.110 1.00 0.00 C ATOM 0 H ALA A 15 3.464 -3.337 1.349 1.00 0.00 H new ATOM 0 HA ALA A 15 3.191 -0.995 2.915 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.652 -0.873 2.504 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.158 -2.558 2.796 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.480 -2.000 1.137 1.00 0.00 H new ATOM 191 N ALA A 16 3.428 -0.454 -0.293 1.00 0.00 N ATOM 192 CA ALA A 16 3.358 0.595 -1.346 1.00 0.00 C ATOM 193 C ALA A 16 2.101 1.451 -1.190 1.00 0.00 C ATOM 194 O ALA A 16 2.168 2.665 -1.204 1.00 0.00 O ATOM 195 CB ALA A 16 3.373 -0.113 -2.701 1.00 0.00 C ATOM 0 H ALA A 16 3.412 -1.410 -0.648 1.00 0.00 H new ATOM 0 HA ALA A 16 4.209 1.271 -1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.323 0.628 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.292 -0.691 -2.799 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.515 -0.781 -2.772 1.00 0.00 H new ATOM 201 N GLY A 17 0.952 0.846 -1.062 1.00 0.00 N ATOM 202 CA GLY A 17 -0.298 1.646 -0.928 1.00 0.00 C ATOM 203 C GLY A 17 -0.333 2.417 0.392 1.00 0.00 C ATOM 204 O GLY A 17 -0.807 3.532 0.481 1.00 0.00 O ATOM 0 H GLY A 17 0.825 -0.166 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.374 2.345 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.162 0.984 -0.987 1.00 0.00 H new ATOM 208 N SER A 18 0.126 1.771 1.429 1.00 0.00 N ATOM 209 CA SER A 18 0.103 2.357 2.801 1.00 0.00 C ATOM 210 C SER A 18 1.103 3.504 2.964 1.00 0.00 C ATOM 211 O SER A 18 0.951 4.376 3.797 1.00 0.00 O ATOM 212 CB SER A 18 0.517 1.247 3.765 1.00 0.00 C ATOM 213 OG SER A 18 0.471 1.741 5.097 1.00 0.00 O ATOM 0 H SER A 18 0.527 0.835 1.381 1.00 0.00 H new ATOM 0 HA SER A 18 -0.895 2.750 2.994 1.00 0.00 H new ATOM 0 HB2 SER A 18 -0.149 0.391 3.659 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.523 0.900 3.528 1.00 0.00 H new ATOM 0 HG SER A 18 0.735 1.031 5.719 1.00 0.00 H new ATOM 219 N THR A 19 2.125 3.496 2.151 1.00 0.00 N ATOM 220 CA THR A 19 3.178 4.558 2.196 1.00 0.00 C ATOM 221 C THR A 19 2.761 5.708 1.273 1.00 0.00 C ATOM 222 O THR A 19 2.966 6.868 1.572 1.00 0.00 O ATOM 223 CB THR A 19 4.498 3.934 1.717 1.00 0.00 C ATOM 224 OG1 THR A 19 4.259 3.174 0.541 1.00 0.00 O ATOM 225 CG2 THR A 19 5.074 3.018 2.807 1.00 0.00 C ATOM 0 H THR A 19 2.279 2.781 1.440 1.00 0.00 H new ATOM 0 HA THR A 19 3.303 4.949 3.206 1.00 0.00 H new ATOM 0 HB THR A 19 5.213 4.729 1.505 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.362 2.220 0.741 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.009 2.581 2.458 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.260 3.599 3.710 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.362 2.223 3.028 1.00 0.00 H new ATOM 233 N MET A 20 2.190 5.384 0.143 1.00 0.00 N ATOM 234 CA MET A 20 1.759 6.425 -0.837 1.00 0.00 C ATOM 235 C MET A 20 0.443 7.059 -0.388 1.00 0.00 C ATOM 236 O MET A 20 0.195 8.229 -0.608 1.00 0.00 O ATOM 237 CB MET A 20 1.584 5.750 -2.199 1.00 0.00 C ATOM 238 CG MET A 20 1.267 6.808 -3.259 1.00 0.00 C ATOM 239 SD MET A 20 1.255 6.036 -4.899 1.00 0.00 S ATOM 240 CE MET A 20 -0.468 5.479 -4.894 1.00 0.00 C ATOM 0 H MET A 20 2.001 4.425 -0.147 1.00 0.00 H new ATOM 0 HA MET A 20 2.508 7.214 -0.902 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.492 5.211 -2.469 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.780 5.016 -2.152 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.299 7.265 -3.054 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.010 7.605 -3.226 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.688 4.968 -5.832 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.626 4.793 -4.062 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.128 6.340 -4.786 1.00 0.00 H new