USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 121 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 12 ASN : amide:sc= 0.888 K(o=0.89,f=-0.018) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N LEU A 2 12.185 0.776 -2.529 1.00 0.00 N ATOM 20 CA LEU A 2 11.937 2.205 -2.704 1.00 0.00 C ATOM 21 C LEU A 2 10.668 2.534 -1.919 1.00 0.00 C ATOM 22 O LEU A 2 9.844 1.645 -1.685 1.00 0.00 O ATOM 23 CB LEU A 2 11.732 2.571 -4.191 1.00 0.00 C ATOM 24 CG LEU A 2 12.947 2.542 -5.146 1.00 0.00 C ATOM 25 CD1 LEU A 2 14.117 3.388 -4.629 1.00 0.00 C ATOM 26 CD2 LEU A 2 13.425 1.129 -5.504 1.00 0.00 C ATOM 0 HA LEU A 2 12.796 2.774 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.980 1.894 -4.595 1.00 0.00 H new ATOM 0 HB3 LEU A 2 11.309 3.575 -4.227 1.00 0.00 H new ATOM 0 HG LEU A 2 12.578 2.990 -6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.945 3.334 -5.336 1.00 0.00 H new ATOM 0 HD12 LEU A 2 13.797 4.425 -4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 2 14.441 3.007 -3.661 1.00 0.00 H new ATOM 0 HD21 LEU A 2 14.280 1.194 -6.177 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.718 0.603 -4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 2 12.618 0.585 -5.994 1.00 0.00 H new ATOM 38 N PHE A 3 10.464 3.811 -1.570 1.00 0.00 N ATOM 39 CA PHE A 3 9.297 4.215 -0.784 1.00 0.00 C ATOM 40 C PHE A 3 7.974 3.925 -1.496 1.00 0.00 C ATOM 41 O PHE A 3 6.967 3.670 -0.844 1.00 0.00 O ATOM 42 CB PHE A 3 9.399 5.683 -0.353 1.00 0.00 C ATOM 43 CG PHE A 3 8.319 6.080 0.639 1.00 0.00 C ATOM 44 CD1 PHE A 3 8.461 5.750 2.001 1.00 0.00 C ATOM 45 CD2 PHE A 3 7.148 6.729 0.197 1.00 0.00 C ATOM 46 CE1 PHE A 3 7.441 6.066 2.916 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.128 7.043 1.113 1.00 0.00 C ATOM 48 CZ PHE A 3 6.274 6.712 2.471 1.00 0.00 C ATOM 0 H PHE A 3 11.090 4.577 -1.819 1.00 0.00 H new ATOM 0 HA PHE A 3 9.298 3.601 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 3 10.378 5.859 0.092 1.00 0.00 H new ATOM 0 HB3 PHE A 3 9.330 6.321 -1.234 1.00 0.00 H new ATOM 0 HD1 PHE A 3 9.356 5.253 2.344 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.034 6.985 -0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 3 7.554 5.813 3.960 1.00 0.00 H new ATOM 0 HE2 PHE A 3 5.231 7.539 0.772 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.490 6.954 3.173 1.00 0.00 H new ATOM 58 N GLY A 4 8.003 3.850 -2.825 1.00 0.00 N ATOM 59 CA GLY A 4 6.867 3.452 -3.648 1.00 0.00 C ATOM 60 C GLY A 4 6.349 2.050 -3.308 1.00 0.00 C ATOM 61 O GLY A 4 5.165 1.788 -3.488 1.00 0.00 O ATOM 0 H GLY A 4 8.837 4.070 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.060 4.174 -3.519 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.157 3.482 -4.698 1.00 0.00 H new ATOM 65 N ALA A 5 7.196 1.156 -2.780 1.00 0.00 N ATOM 66 CA ALA A 5 6.776 -0.152 -2.291 1.00 0.00 C ATOM 67 C ALA A 5 6.168 -0.041 -0.890 1.00 0.00 C ATOM 68 O ALA A 5 5.228 -0.767 -0.576 1.00 0.00 O ATOM 69 CB ALA A 5 7.977 -1.104 -2.273 1.00 0.00 C ATOM 0 H ALA A 5 8.197 1.327 -2.682 1.00 0.00 H new ATOM 0 HA ALA A 5 6.012 -0.547 -2.961 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.661 -2.081 -1.907 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.376 -1.206 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.749 -0.703 -1.617 1.00 0.00 H new ATOM 75 N ILE A 6 6.683 0.872 -0.054 1.00 0.00 N ATOM 76 CA ILE A 6 6.166 1.127 1.286 1.00 0.00 C ATOM 77 C ILE A 6 4.741 1.643 1.195 1.00 0.00 C ATOM 78 O ILE A 6 3.799 1.077 1.741 1.00 0.00 O ATOM 79 CB ILE A 6 7.121 2.047 2.084 1.00 0.00 C ATOM 80 CG1 ILE A 6 8.583 1.540 2.095 1.00 0.00 C ATOM 81 CG2 ILE A 6 6.611 2.276 3.517 1.00 0.00 C ATOM 82 CD1 ILE A 6 8.800 0.155 2.720 1.00 0.00 C ATOM 0 H ILE A 6 7.481 1.459 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 6 6.126 0.197 1.853 1.00 0.00 H new ATOM 0 HB ILE A 6 7.126 3.003 1.561 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.948 1.517 1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 6 9.195 2.262 2.635 1.00 0.00 H new ATOM 0 HG21 ILE A 6 7.304 2.926 4.050 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.628 2.745 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.539 1.320 4.035 1.00 0.00 H new ATOM 0 HD11 ILE A 6 9.858 -0.102 2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 6 8.473 0.170 3.760 1.00 0.00 H new ATOM 0 HD13 ILE A 6 8.223 -0.587 2.169 1.00 0.00 H new ATOM 94 N ALA A 7 4.638 2.685 0.399 1.00 0.00 N ATOM 95 CA ALA A 7 3.414 3.296 -0.093 1.00 0.00 C ATOM 96 C ALA A 7 2.526 2.211 -0.701 1.00 0.00 C ATOM 97 O ALA A 7 1.413 2.010 -0.220 1.00 0.00 O ATOM 98 CB ALA A 7 3.745 4.412 -1.088 1.00 0.00 C ATOM 0 H ALA A 7 5.467 3.166 0.051 1.00 0.00 H new ATOM 0 HA ALA A 7 2.863 3.759 0.726 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.821 4.863 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 7 4.350 5.172 -0.594 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.300 3.997 -1.929 1.00 0.00 H new ATOM 104 N GLY A 8 3.050 1.444 -1.668 1.00 0.00 N ATOM 105 CA GLY A 8 2.335 0.358 -2.327 1.00 0.00 C ATOM 106 C GLY A 8 1.703 -0.632 -1.346 1.00 0.00 C ATOM 107 O GLY A 8 0.623 -1.163 -1.619 1.00 0.00 O ATOM 0 H GLY A 8 4.001 1.569 -2.016 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.555 0.778 -2.962 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.024 -0.178 -2.980 1.00 0.00 H new ATOM 111 N PHE A 9 2.339 -0.883 -0.195 1.00 0.00 N ATOM 112 CA PHE A 9 1.807 -1.773 0.826 1.00 0.00 C ATOM 113 C PHE A 9 0.622 -1.150 1.564 1.00 0.00 C ATOM 114 O PHE A 9 -0.356 -1.849 1.809 1.00 0.00 O ATOM 115 CB PHE A 9 2.923 -2.200 1.791 1.00 0.00 C ATOM 116 CG PHE A 9 2.481 -3.198 2.844 1.00 0.00 C ATOM 117 CD1 PHE A 9 2.412 -4.570 2.534 1.00 0.00 C ATOM 118 CD2 PHE A 9 2.126 -2.756 4.134 1.00 0.00 C ATOM 119 CE1 PHE A 9 1.990 -5.493 3.508 1.00 0.00 C ATOM 120 CE2 PHE A 9 1.706 -3.680 5.107 1.00 0.00 C ATOM 121 CZ PHE A 9 1.637 -5.048 4.794 1.00 0.00 C ATOM 0 H PHE A 9 3.239 -0.470 0.048 1.00 0.00 H new ATOM 0 HA PHE A 9 1.425 -2.667 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 9 3.741 -2.633 1.215 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.318 -1.314 2.288 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.684 -4.914 1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.177 -1.705 4.376 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.937 -6.545 3.268 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.436 -3.338 6.095 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.313 -5.757 5.541 1.00 0.00 H new ATOM 131 N ILE A 10 0.660 0.149 1.878 1.00 0.00 N ATOM 132 CA ILE A 10 -0.501 0.867 2.421 1.00 0.00 C ATOM 133 C ILE A 10 -1.620 0.929 1.367 1.00 0.00 C ATOM 134 O ILE A 10 -2.801 0.851 1.700 1.00 0.00 O ATOM 135 CB ILE A 10 -0.102 2.293 2.890 1.00 0.00 C ATOM 136 CG1 ILE A 10 1.192 2.259 3.736 1.00 0.00 C ATOM 137 CG2 ILE A 10 -1.261 2.933 3.681 1.00 0.00 C ATOM 138 CD1 ILE A 10 1.629 3.596 4.343 1.00 0.00 C ATOM 0 H ILE A 10 1.490 0.731 1.764 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.871 0.324 3.291 1.00 0.00 H new ATOM 0 HB ILE A 10 0.097 2.903 2.009 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.055 1.542 4.545 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.002 1.884 3.111 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.972 3.933 4.006 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.143 2.999 3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.488 2.320 4.553 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.546 3.454 4.915 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.807 4.317 3.545 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.845 3.970 5.002 1.00 0.00 H new ATOM 150 N GLU A 11 -1.250 1.055 0.093 1.00 0.00 N ATOM 151 CA GLU A 11 -2.130 1.399 -1.015 1.00 0.00 C ATOM 152 C GLU A 11 -2.894 0.157 -1.436 1.00 0.00 C ATOM 153 O GLU A 11 -4.120 0.169 -1.363 1.00 0.00 O ATOM 154 CB GLU A 11 -1.317 1.997 -2.173 1.00 0.00 C ATOM 155 CG GLU A 11 -0.902 3.452 -1.876 1.00 0.00 C ATOM 156 CD GLU A 11 0.234 3.991 -2.760 1.00 0.00 C ATOM 157 OE1 GLU A 11 0.851 3.205 -3.513 1.00 0.00 O ATOM 158 OE2 GLU A 11 0.505 5.207 -2.638 1.00 0.00 O ATOM 0 H GLU A 11 -0.285 0.913 -0.204 1.00 0.00 H new ATOM 0 HA GLU A 11 -2.849 2.158 -0.707 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.427 1.391 -2.346 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.907 1.965 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.774 4.095 -1.996 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.596 3.522 -0.832 1.00 0.00 H new ATOM 165 N ASN A 12 -2.203 -0.945 -1.772 1.00 0.00 N ATOM 166 CA ASN A 12 -2.907 -2.215 -1.959 1.00 0.00 C ATOM 167 C ASN A 12 -3.392 -2.771 -0.614 1.00 0.00 C ATOM 168 O ASN A 12 -4.244 -3.655 -0.601 1.00 0.00 O ATOM 169 CB ASN A 12 -2.082 -3.240 -2.762 1.00 0.00 C ATOM 170 CG ASN A 12 -1.292 -4.220 -1.900 1.00 0.00 C ATOM 171 OD1 ASN A 12 -1.633 -5.390 -1.790 1.00 0.00 O ATOM 172 ND2 ASN A 12 -0.210 -3.774 -1.287 1.00 0.00 N ATOM 0 H ASN A 12 -1.194 -0.981 -1.915 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.788 -2.014 -2.568 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.754 -3.803 -3.410 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.389 -2.704 -3.411 1.00 0.00 H new ATOM 0 HD21 ASN A 12 0.350 -4.407 -0.716 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.066 -2.797 -1.385 1.00 0.00 H new ATOM 179 N GLY A 13 -2.903 -2.224 0.511 1.00 0.00 N ATOM 180 CA GLY A 13 -3.453 -2.523 1.827 1.00 0.00 C ATOM 181 C GLY A 13 -4.891 -2.020 1.920 1.00 0.00 C ATOM 182 O GLY A 13 -5.791 -2.775 2.278 1.00 0.00 O ATOM 0 H GLY A 13 -2.122 -1.568 0.526 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -3.423 -3.598 2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.844 -2.053 2.600 1.00 0.00 H new ATOM 186 N TRP A 14 -5.111 -0.750 1.569 1.00 0.00 N ATOM 187 CA TRP A 14 -6.431 -0.152 1.465 1.00 0.00 C ATOM 188 C TRP A 14 -7.201 -0.822 0.328 1.00 0.00 C ATOM 189 O TRP A 14 -8.220 -1.475 0.567 1.00 0.00 O ATOM 190 CB TRP A 14 -6.284 1.366 1.259 1.00 0.00 C ATOM 191 CG TRP A 14 -7.546 2.126 0.975 1.00 0.00 C ATOM 192 CD1 TRP A 14 -8.746 1.912 1.560 1.00 0.00 C ATOM 193 CD2 TRP A 14 -7.760 3.207 0.015 1.00 0.00 C ATOM 194 NE1 TRP A 14 -9.678 2.789 1.044 1.00 0.00 N ATOM 195 CE2 TRP A 14 -9.130 3.601 0.074 1.00 0.00 C ATOM 196 CE3 TRP A 14 -6.942 3.882 -0.918 1.00 0.00 C ATOM 197 CZ2 TRP A 14 -9.662 4.604 -0.752 1.00 0.00 C ATOM 198 CZ3 TRP A 14 -7.467 4.878 -1.762 1.00 0.00 C ATOM 199 CH2 TRP A 14 -8.822 5.242 -1.680 1.00 0.00 C ATOM 0 H TRP A 14 -4.356 -0.101 1.346 1.00 0.00 H new ATOM 0 HA TRP A 14 -7.000 -0.307 2.382 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.824 1.789 2.152 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.591 1.533 0.434 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -8.945 1.167 2.317 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -10.652 2.831 1.343 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.894 3.629 -0.985 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -10.703 4.881 -0.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -6.824 5.367 -2.479 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -9.216 6.010 -2.329 1.00 0.00 H new ATOM 210 N GLU A 15 -6.699 -0.709 -0.905 1.00 0.00 N ATOM 211 CA GLU A 15 -7.400 -1.064 -2.143 1.00 0.00 C ATOM 212 C GLU A 15 -7.391 -2.575 -2.424 1.00 0.00 C ATOM 213 O GLU A 15 -7.605 -3.023 -3.549 1.00 0.00 O ATOM 214 CB GLU A 15 -6.821 -0.253 -3.321 1.00 0.00 C ATOM 215 CG GLU A 15 -6.956 1.262 -3.105 1.00 0.00 C ATOM 216 CD GLU A 15 -6.410 2.072 -4.284 1.00 0.00 C ATOM 217 OE1 GLU A 15 -7.081 2.074 -5.341 1.00 0.00 O ATOM 218 OE2 GLU A 15 -5.337 2.693 -4.109 1.00 0.00 O ATOM 0 H GLU A 15 -5.758 -0.354 -1.075 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.450 -0.801 -2.018 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.769 -0.507 -3.453 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.334 -0.534 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -8.006 1.512 -2.951 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.425 1.545 -2.196 1.00 0.00 H new ATOM 225 N GLY A 16 -7.223 -3.359 -1.363 1.00 0.00 N ATOM 226 CA GLY A 16 -7.352 -4.805 -1.305 1.00 0.00 C ATOM 227 C GLY A 16 -8.232 -5.254 -0.135 1.00 0.00 C ATOM 228 O GLY A 16 -8.383 -6.458 0.065 1.00 0.00 O ATOM 0 H GLY A 16 -6.974 -2.967 -0.455 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.778 -5.169 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.363 -5.254 -1.209 1.00 0.00 H new ATOM 232 N MET A 17 -8.800 -4.320 0.648 1.00 0.00 N ATOM 233 CA MET A 17 -9.581 -4.621 1.849 1.00 0.00 C ATOM 234 C MET A 17 -10.857 -3.771 1.978 1.00 0.00 C ATOM 235 O MET A 17 -11.579 -3.944 2.957 1.00 0.00 O ATOM 236 CB MET A 17 -8.694 -4.470 3.101 1.00 0.00 C ATOM 237 CG MET A 17 -7.487 -5.416 3.093 1.00 0.00 C ATOM 238 SD MET A 17 -6.514 -5.403 4.622 1.00 0.00 S ATOM 239 CE MET A 17 -5.061 -6.312 4.034 1.00 0.00 C ATOM 0 H MET A 17 -8.725 -3.321 0.457 1.00 0.00 H new ATOM 0 HA MET A 17 -9.918 -5.654 1.758 1.00 0.00 H new ATOM 0 HB2 MET A 17 -8.342 -3.441 3.169 1.00 0.00 H new ATOM 0 HB3 MET A 17 -9.294 -4.662 3.991 1.00 0.00 H new ATOM 0 HG2 MET A 17 -7.838 -6.431 2.909 1.00 0.00 H new ATOM 0 HG3 MET A 17 -6.836 -5.148 2.261 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.339 -6.407 4.845 1.00 0.00 H new ATOM 0 HE2 MET A 17 -5.364 -7.304 3.699 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.605 -5.772 3.204 1.00 0.00 H new ATOM 249 N ILE A 18 -11.157 -2.873 1.024 1.00 0.00 N ATOM 250 CA ILE A 18 -12.323 -1.978 1.097 1.00 0.00 C ATOM 251 C ILE A 18 -13.627 -2.786 1.194 1.00 0.00 C ATOM 252 O ILE A 18 -14.485 -2.467 2.011 1.00 0.00 O ATOM 253 CB ILE A 18 -12.387 -0.998 -0.111 1.00 0.00 C ATOM 254 CG1 ILE A 18 -11.017 -0.348 -0.405 1.00 0.00 C ATOM 255 CG2 ILE A 18 -13.460 0.078 0.156 1.00 0.00 C ATOM 256 CD1 ILE A 18 -11.013 0.738 -1.489 1.00 0.00 C ATOM 0 H ILE A 18 -10.597 -2.748 0.181 1.00 0.00 H new ATOM 0 HA ILE A 18 -12.208 -1.380 2.001 1.00 0.00 H new ATOM 0 HB ILE A 18 -12.659 -1.570 -0.998 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -10.636 0.086 0.519 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.320 -1.132 -0.700 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -13.505 0.764 -0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -14.430 -0.401 0.287 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -13.203 0.631 1.059 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -10.001 1.125 -1.613 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.357 0.312 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -11.678 1.550 -1.193 1.00 0.00 H new