USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= -0.0234 USER MOD Single : A 11 ASN :FLIP amide:sc= 0.326 F(o=-4.2!,f=0.33) USER MOD Single : A 12 LYS NZ :NH3+ -166:sc=-0.00235 (180deg=-0.0779) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -9.222 0.444 -1.967 1.00 0.00 N ATOM 39 CA PHE A 3 -8.341 0.148 -0.831 1.00 0.00 C ATOM 40 C PHE A 3 -6.993 0.889 -0.960 1.00 0.00 C ATOM 41 O PHE A 3 -5.991 0.501 -0.340 1.00 0.00 O ATOM 42 CB PHE A 3 -8.138 -1.383 -0.693 1.00 0.00 C ATOM 43 CG PHE A 3 -7.626 -2.087 -1.933 1.00 0.00 C ATOM 44 CD1 PHE A 3 -8.480 -2.384 -2.985 1.00 0.00 C ATOM 45 CD2 PHE A 3 -6.293 -2.452 -2.035 1.00 0.00 C ATOM 46 CE1 PHE A 3 -8.012 -3.031 -4.114 1.00 0.00 C ATOM 47 CE2 PHE A 3 -5.820 -3.098 -3.162 1.00 0.00 C ATOM 48 CZ PHE A 3 -6.680 -3.386 -4.203 1.00 0.00 C ATOM 0 HA PHE A 3 -8.819 0.510 0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -7.439 -1.567 0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -9.088 -1.834 -0.407 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.522 -2.107 -2.922 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -5.615 -2.229 -1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.687 -3.259 -4.925 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -4.779 -3.377 -3.228 1.00 0.00 H new ATOM 0 HZ PHE A 3 -6.312 -3.888 -5.086 1.00 0.00 H new ATOM 58 N PHE A 4 -6.988 1.983 -1.751 1.00 0.00 N ATOM 59 CA PHE A 4 -5.785 2.803 -1.984 1.00 0.00 C ATOM 60 C PHE A 4 -5.258 3.427 -0.680 1.00 0.00 C ATOM 61 O PHE A 4 -4.041 3.472 -0.453 1.00 0.00 O ATOM 62 CB PHE A 4 -6.101 3.902 -3.009 1.00 0.00 C ATOM 63 CG PHE A 4 -4.897 4.422 -3.750 1.00 0.00 C ATOM 64 CD1 PHE A 4 -4.468 3.813 -4.919 1.00 0.00 C ATOM 65 CD2 PHE A 4 -4.199 5.521 -3.277 1.00 0.00 C ATOM 66 CE1 PHE A 4 -3.365 4.291 -5.601 1.00 0.00 C ATOM 67 CE2 PHE A 4 -3.096 6.003 -3.954 1.00 0.00 C ATOM 68 CZ PHE A 4 -2.678 5.388 -5.118 1.00 0.00 C ATOM 0 H PHE A 4 -7.815 2.320 -2.243 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.002 2.152 -2.374 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -6.818 3.513 -3.732 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -6.584 4.733 -2.496 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -5.002 2.955 -5.301 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.521 6.007 -2.368 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -3.040 3.807 -6.511 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.561 6.860 -3.574 1.00 0.00 H new ATOM 0 HZ PHE A 4 -1.816 5.764 -5.649 1.00 0.00 H new ATOM 78 N ALA A 5 -6.190 3.886 0.178 1.00 0.00 N ATOM 79 CA ALA A 5 -5.851 4.504 1.473 1.00 0.00 C ATOM 80 C ALA A 5 -5.056 3.549 2.369 1.00 0.00 C ATOM 81 O ALA A 5 -4.224 3.984 3.171 1.00 0.00 O ATOM 82 CB ALA A 5 -7.118 4.959 2.183 1.00 0.00 C ATOM 0 H ALA A 5 -7.192 3.839 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.219 5.369 1.272 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.856 5.414 3.138 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.640 5.689 1.564 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.767 4.100 2.356 1.00 0.00 H new ATOM 88 N GLU A 6 -5.329 2.247 2.217 1.00 0.00 N ATOM 89 CA GLU A 6 -4.638 1.202 2.974 1.00 0.00 C ATOM 90 C GLU A 6 -3.465 0.648 2.163 1.00 0.00 C ATOM 91 O GLU A 6 -2.428 0.288 2.726 1.00 0.00 O ATOM 92 CB GLU A 6 -5.604 0.071 3.338 1.00 0.00 C ATOM 93 CG GLU A 6 -6.571 0.427 4.459 1.00 0.00 C ATOM 94 CD GLU A 6 -7.502 -0.716 4.813 1.00 0.00 C ATOM 95 OE1 GLU A 6 -7.102 -1.577 5.625 1.00 0.00 O ATOM 96 OE2 GLU A 6 -8.630 -0.750 4.279 1.00 0.00 O1- ATOM 0 H GLU A 6 -6.032 1.892 1.569 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.256 1.642 3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -6.175 -0.206 2.452 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -5.028 -0.806 3.633 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -6.004 0.716 5.344 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -7.162 1.293 4.162 1.00 0.00 H new ATOM 103 N ASP A 7 -3.647 0.586 0.831 1.00 0.00 N ATOM 104 CA ASP A 7 -2.616 0.094 -0.095 1.00 0.00 C ATOM 105 C ASP A 7 -1.437 1.076 -0.213 1.00 0.00 C ATOM 106 O ASP A 7 -0.309 0.664 -0.529 1.00 0.00 O ATOM 107 CB ASP A 7 -3.229 -0.147 -1.479 1.00 0.00 C ATOM 108 CG ASP A 7 -2.528 -1.255 -2.248 1.00 0.00 C ATOM 109 OD1 ASP A 7 -2.866 -2.437 -2.024 1.00 0.00 O ATOM 110 OD2 ASP A 7 -1.649 -0.940 -3.075 1.00 0.00 O1- ATOM 0 H ASP A 7 -4.510 0.875 0.370 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.231 -0.843 0.307 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.283 -0.400 -1.366 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.183 0.776 -2.057 1.00 0.00 H new ATOM 115 N VAL A 8 -1.723 2.379 0.030 1.00 0.00 N ATOM 116 CA VAL A 8 -0.730 3.477 -0.031 1.00 0.00 C ATOM 117 C VAL A 8 0.033 3.464 -1.392 1.00 0.00 C ATOM 118 O VAL A 8 -0.544 3.050 -2.402 1.00 0.00 O ATOM 119 CB VAL A 8 0.203 3.479 1.247 1.00 0.00 C ATOM 120 CG1 VAL A 8 1.315 2.428 1.208 1.00 0.00 C ATOM 121 CG2 VAL A 8 0.777 4.871 1.508 1.00 0.00 C ATOM 0 H VAL A 8 -2.660 2.699 0.276 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.252 4.433 -0.001 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.442 3.199 2.080 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.910 2.494 2.119 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.874 1.434 1.134 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.954 2.607 0.343 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.414 4.842 2.392 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.365 5.189 0.647 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.038 5.576 1.671 1.00 0.00 H new ATOM 131 N GLY A 9 1.304 3.913 -1.418 1.00 0.00 N ATOM 132 CA GLY A 9 2.088 3.937 -2.655 1.00 0.00 C ATOM 133 C GLY A 9 2.257 2.560 -3.287 1.00 0.00 C ATOM 134 O GLY A 9 1.907 2.365 -4.455 1.00 0.00 O ATOM 0 H GLY A 9 1.801 4.261 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.604 4.601 -3.371 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.072 4.357 -2.446 1.00 0.00 H new ATOM 138 N SER A 10 2.794 1.612 -2.505 1.00 0.00 N ATOM 139 CA SER A 10 3.011 0.234 -2.972 1.00 0.00 C ATOM 140 C SER A 10 2.979 -0.760 -1.796 1.00 0.00 C ATOM 141 O SER A 10 3.844 -1.637 -1.692 1.00 0.00 O ATOM 142 CB SER A 10 4.345 0.124 -3.737 1.00 0.00 C ATOM 143 OG SER A 10 4.373 1.004 -4.847 1.00 0.00 O ATOM 0 H SER A 10 3.087 1.775 -1.542 1.00 0.00 H new ATOM 0 HA SER A 10 2.199 -0.022 -3.653 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.172 0.355 -3.066 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.488 -0.901 -4.079 1.00 0.00 H new ATOM 0 HG SER A 10 5.230 0.915 -5.313 1.00 0.00 H new ATOM 149 N ASN A 11 1.972 -0.595 -0.903 1.00 0.00 N ATOM 150 CA ASN A 11 1.762 -1.457 0.295 1.00 0.00 C ATOM 151 C ASN A 11 3.046 -2.175 0.793 1.00 0.00 C ATOM 152 O ASN A 11 3.897 -1.548 1.442 1.00 0.00 O ATOM 153 CB ASN A 11 0.608 -2.460 0.045 1.00 0.00 C ATOM 154 CG ASN A 11 0.677 -3.160 -1.309 1.00 0.00 C ATOM 155 OD1 ASN A 11 1.173 -4.393 -1.319 1.00 0.00 O flip ATOM 156 ND2 ASN A 11 0.273 -2.602 -2.328 1.00 0.00 N flip ATOM 0 H ASN A 11 1.275 0.145 -0.991 1.00 0.00 H new ATOM 0 HA ASN A 11 1.481 -0.787 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.618 -3.213 0.833 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.342 -1.931 0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.101 -1.654 -2.277 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.312 -3.087 -3.224 1.00 0.00 H new ATOM 163 N LYS A 12 3.191 -3.477 0.451 1.00 0.00 N ATOM 164 CA LYS A 12 4.352 -4.291 0.848 1.00 0.00 C ATOM 165 C LYS A 12 5.648 -3.694 0.284 1.00 0.00 C ATOM 166 O LYS A 12 6.587 -3.397 1.040 1.00 0.00 O ATOM 167 CB LYS A 12 4.163 -5.744 0.365 1.00 0.00 C ATOM 168 CG LYS A 12 4.861 -6.803 1.229 1.00 0.00 C ATOM 169 CD LYS A 12 6.321 -7.015 0.824 1.00 0.00 C ATOM 170 CE LYS A 12 6.479 -8.141 -0.195 1.00 0.00 C ATOM 171 NZ LYS A 12 6.270 -9.484 0.417 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.505 -3.987 -0.106 1.00 0.00 H new ATOM 0 HA LYS A 12 4.428 -4.291 1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.096 -5.966 0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.536 -5.824 -0.656 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.817 -6.501 2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.323 -7.747 1.147 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.718 -6.090 0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.913 -7.244 1.710 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.765 -7.998 -1.006 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.475 -8.094 -0.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.613 -10.219 -0.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.794 -9.543 1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 5.256 -9.629 0.599 1.00 0.00 H new ATOM 185 N GLY A 13 5.660 -3.481 -1.048 1.00 0.00 N ATOM 186 CA GLY A 13 6.809 -2.894 -1.740 1.00 0.00 C ATOM 187 C GLY A 13 7.162 -1.509 -1.217 1.00 0.00 C ATOM 188 O GLY A 13 8.323 -1.093 -1.286 1.00 0.00 O ATOM 0 H GLY A 13 4.879 -3.711 -1.662 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.671 -3.551 -1.627 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.593 -2.831 -2.807 1.00 0.00 H new ATOM 192 N ALA A 14 6.146 -0.797 -0.695 1.00 0.00 N ATOM 193 CA ALA A 14 6.339 0.536 -0.121 1.00 0.00 C ATOM 194 C ALA A 14 6.888 0.436 1.309 1.00 0.00 C ATOM 195 O ALA A 14 7.888 1.088 1.642 1.00 0.00 O ATOM 196 CB ALA A 14 5.036 1.327 -0.134 1.00 0.00 C ATOM 0 H ALA A 14 5.182 -1.129 -0.662 1.00 0.00 H new ATOM 0 HA ALA A 14 7.067 1.065 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.205 2.314 0.297 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.686 1.435 -1.161 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.284 0.799 0.452 1.00 0.00 H new ATOM 202 N ILE A 15 6.248 -0.421 2.141 1.00 0.00 N ATOM 203 CA ILE A 15 6.667 -0.612 3.547 1.00 0.00 C ATOM 204 C ILE A 15 8.050 -1.274 3.654 1.00 0.00 C ATOM 205 O ILE A 15 8.863 -0.873 4.493 1.00 0.00 O ATOM 206 CB ILE A 15 5.631 -1.418 4.394 1.00 0.00 C ATOM 207 CG1 ILE A 15 5.318 -2.789 3.774 1.00 0.00 C ATOM 208 CG2 ILE A 15 4.348 -0.617 4.579 1.00 0.00 C ATOM 209 CD1 ILE A 15 6.050 -3.936 4.436 1.00 0.00 C ATOM 0 H ILE A 15 5.446 -0.986 1.864 1.00 0.00 H new ATOM 0 HA ILE A 15 6.724 0.394 3.963 1.00 0.00 H new ATOM 0 HB ILE A 15 6.084 -1.595 5.370 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.245 -2.970 3.836 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.577 -2.767 2.715 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.640 -1.196 5.172 1.00 0.00 H new ATOM 0 HG22 ILE A 15 4.573 0.317 5.094 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.912 -0.398 3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.780 -4.871 3.946 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.125 -3.779 4.351 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.773 -3.985 5.489 1.00 0.00 H new ATOM 221 N ILE A 16 8.311 -2.286 2.801 1.00 0.00 N ATOM 222 CA ILE A 16 9.613 -2.970 2.805 1.00 0.00 C ATOM 223 C ILE A 16 10.651 -2.148 2.008 1.00 0.00 C ATOM 224 O ILE A 16 11.833 -2.116 2.363 1.00 0.00 O ATOM 225 CB ILE A 16 9.505 -4.450 2.280 1.00 0.00 C ATOM 226 CG1 ILE A 16 10.736 -5.279 2.690 1.00 0.00 C ATOM 227 CG2 ILE A 16 9.304 -4.526 0.766 1.00 0.00 C ATOM 228 CD1 ILE A 16 10.621 -5.914 4.062 1.00 0.00 C ATOM 0 H ILE A 16 7.647 -2.641 2.113 1.00 0.00 H new ATOM 0 HA ILE A 16 9.955 -3.039 3.838 1.00 0.00 H new ATOM 0 HB ILE A 16 8.618 -4.874 2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 16 10.896 -6.063 1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 16 11.617 -4.637 2.670 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.236 -5.570 0.460 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.384 -4.008 0.495 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.148 -4.054 0.263 1.00 0.00 H new ATOM 0 HD11 ILE A 16 11.527 -6.481 4.278 1.00 0.00 H new ATOM 0 HD12 ILE A 16 10.492 -5.135 4.814 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.761 -6.583 4.082 1.00 0.00 H new ATOM 240 N GLY A 17 10.177 -1.492 0.934 1.00 0.00 N ATOM 241 CA GLY A 17 11.029 -0.652 0.097 1.00 0.00 C ATOM 242 C GLY A 17 11.453 0.643 0.780 1.00 0.00 C ATOM 243 O GLY A 17 12.593 1.088 0.615 1.00 0.00 O ATOM 0 H GLY A 17 9.204 -1.533 0.631 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.919 -1.215 -0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.499 -0.412 -0.825 1.00 0.00 H new ATOM 247 N LEU A 18 10.529 1.241 1.550 1.00 0.00 N ATOM 248 CA LEU A 18 10.798 2.490 2.262 1.00 0.00 C ATOM 249 C LEU A 18 10.405 2.363 3.737 1.00 0.00 C ATOM 250 O LEU A 18 9.208 2.132 4.017 1.00 0.00 O ATOM 251 CB LEU A 18 10.045 3.656 1.597 1.00 0.00 C ATOM 252 CG LEU A 18 10.637 5.056 1.828 1.00 0.00 C ATOM 253 CD1 LEU A 18 10.377 5.948 0.625 1.00 0.00 C ATOM 254 CD2 LEU A 18 10.058 5.689 3.087 1.00 0.00 C ATOM 255 OXT LEU A 18 11.301 2.495 4.597 1.00 0.00 O1- ATOM 0 H LEU A 18 9.588 0.874 1.692 1.00 0.00 H new ATOM 0 HA LEU A 18 11.867 2.696 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 18 10.005 3.472 0.523 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.017 3.653 1.959 1.00 0.00 H new ATOM 0 HG LEU A 18 11.714 4.950 1.961 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.803 6.935 0.805 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.839 5.510 -0.260 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.303 6.040 0.465 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.492 6.679 3.229 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.976 5.778 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.291 5.064 3.949 1.00 0.00 H new