USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 94 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 1 ILE N :NH3+ -178:sc= -1.1 (180deg=-1.21) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.0011) USER MOD Single : A 6 LYS NZ :NH3+ -162:sc= -0.012 (180deg=-0.394) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 4.067 6.550 -2.545 1.00 0.00 N ATOM 2 CA ILE A 1 3.066 5.591 -3.095 1.00 0.00 C ATOM 3 C ILE A 1 2.389 4.830 -1.943 1.00 0.00 C ATOM 4 O ILE A 1 1.900 3.729 -2.114 1.00 0.00 O ATOM 5 CB ILE A 1 3.757 4.607 -4.050 1.00 0.00 C ATOM 6 CG1 ILE A 1 4.665 3.634 -3.275 1.00 0.00 C ATOM 7 CG2 ILE A 1 4.598 5.378 -5.074 1.00 0.00 C ATOM 8 CD1 ILE A 1 5.417 2.756 -4.276 1.00 0.00 C ATOM 0 H1 ILE A 1 4.498 7.087 -3.324 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.595 7.207 -1.891 1.00 0.00 H new ATOM 0 H3 ILE A 1 4.806 6.026 -2.035 1.00 0.00 H new ATOM 0 HA ILE A 1 2.305 6.141 -3.649 1.00 0.00 H new ATOM 0 HB ILE A 1 2.985 4.033 -4.563 1.00 0.00 H new ATOM 0 HG12 ILE A 1 5.370 4.188 -2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 1 4.069 3.015 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 1 5.086 4.674 -5.748 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.953 6.043 -5.648 1.00 0.00 H new ATOM 0 HG23 ILE A 1 5.355 5.966 -4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 1 6.063 2.063 -3.738 1.00 0.00 H new ATOM 0 HD12 ILE A 1 4.702 2.194 -4.876 1.00 0.00 H new ATOM 0 HD13 ILE A 1 6.023 3.385 -4.928 1.00 0.00 H new ATOM 22 N ARG A 2 2.352 5.414 -0.772 1.00 0.00 N ATOM 23 CA ARG A 2 1.711 4.728 0.392 1.00 0.00 C ATOM 24 C ARG A 2 0.234 4.457 0.096 1.00 0.00 C ATOM 25 O ARG A 2 -0.338 3.494 0.572 1.00 0.00 O ATOM 26 CB ARG A 2 1.807 5.622 1.631 1.00 0.00 C ATOM 27 CG ARG A 2 3.273 5.877 1.983 1.00 0.00 C ATOM 28 CD ARG A 2 3.350 6.829 3.179 1.00 0.00 C ATOM 29 NE ARG A 2 2.549 8.053 2.891 1.00 0.00 N ATOM 30 CZ ARG A 2 2.206 8.854 3.864 1.00 0.00 C ATOM 31 NH1 ARG A 2 2.545 8.574 5.092 1.00 0.00 N ATOM 32 NH2 ARG A 2 1.520 9.934 3.608 1.00 0.00 N ATOM 0 H ARG A 2 2.738 6.337 -0.571 1.00 0.00 H new ATOM 0 HA ARG A 2 2.227 3.784 0.569 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.299 6.569 1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.300 5.148 2.471 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.771 4.937 2.220 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.794 6.307 1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.972 6.336 4.075 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.387 7.098 3.377 1.00 0.00 H new ATOM 0 HE ARG A 2 2.269 8.265 1.933 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.079 7.728 5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.276 9.201 5.851 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.252 10.152 2.648 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.252 10.560 4.367 1.00 0.00 H new ATOM 46 N GLU A 3 -0.393 5.297 -0.680 1.00 0.00 N ATOM 47 CA GLU A 3 -1.836 5.085 -0.996 1.00 0.00 C ATOM 48 C GLU A 3 -1.959 4.037 -2.102 1.00 0.00 C ATOM 49 O GLU A 3 -2.984 3.404 -2.260 1.00 0.00 O ATOM 50 CB GLU A 3 -2.462 6.408 -1.442 1.00 0.00 C ATOM 51 CG GLU A 3 -3.992 6.313 -1.381 1.00 0.00 C ATOM 52 CD GLU A 3 -4.479 6.486 0.063 1.00 0.00 C ATOM 53 OE1 GLU A 3 -3.748 7.057 0.854 1.00 0.00 O ATOM 54 OE2 GLU A 3 -5.578 6.044 0.350 1.00 0.00 O ATOM 0 H GLU A 3 0.029 6.120 -1.109 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.363 4.731 -0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.114 7.218 -0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.145 6.646 -2.457 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -4.436 7.079 -2.016 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.319 5.348 -1.769 1.00 0.00 H new ATOM 61 N ASN A 4 -0.911 3.822 -2.843 1.00 0.00 N ATOM 62 CA ASN A 4 -0.959 2.788 -3.909 1.00 0.00 C ATOM 63 C ASN A 4 -1.017 1.420 -3.231 1.00 0.00 C ATOM 64 O ASN A 4 -1.891 0.613 -3.493 1.00 0.00 O ATOM 65 CB ASN A 4 0.305 2.884 -4.773 1.00 0.00 C ATOM 66 CG ASN A 4 0.128 2.052 -6.045 1.00 0.00 C ATOM 67 OD1 ASN A 4 0.455 0.882 -6.071 1.00 0.00 O ATOM 68 ND2 ASN A 4 -0.378 2.614 -7.108 1.00 0.00 N ATOM 0 H ASN A 4 -0.024 4.318 -2.756 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.831 2.934 -4.546 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.501 3.924 -5.032 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.168 2.527 -4.211 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.500 2.071 -7.963 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -0.652 3.596 -7.084 1.00 0.00 H new ATOM 75 N LEU A 5 -0.094 1.163 -2.343 1.00 0.00 N ATOM 76 CA LEU A 5 -0.092 -0.139 -1.624 1.00 0.00 C ATOM 77 C LEU A 5 -1.354 -0.235 -0.767 1.00 0.00 C ATOM 78 O LEU A 5 -1.937 -1.291 -0.617 1.00 0.00 O ATOM 79 CB LEU A 5 1.142 -0.220 -0.717 1.00 0.00 C ATOM 80 CG LEU A 5 2.426 -0.283 -1.569 1.00 0.00 C ATOM 81 CD1 LEU A 5 3.612 0.249 -0.758 1.00 0.00 C ATOM 82 CD2 LEU A 5 2.713 -1.732 -1.979 1.00 0.00 C ATOM 0 H LEU A 5 0.659 1.801 -2.086 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.068 -0.957 -2.344 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.176 0.648 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.076 -1.102 -0.079 1.00 0.00 H new ATOM 0 HG LEU A 5 2.285 0.327 -2.461 1.00 0.00 H new ATOM 0 HD11 LEU A 5 4.517 0.203 -1.364 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.421 1.283 -0.469 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.743 -0.359 0.137 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.621 -1.767 -2.580 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.845 -2.343 -1.086 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.877 -2.118 -2.562 1.00 0.00 H new ATOM 94 N LYS A 6 -1.779 0.864 -0.201 1.00 0.00 N ATOM 95 CA LYS A 6 -3.003 0.845 0.649 1.00 0.00 C ATOM 96 C LYS A 6 -4.170 0.290 -0.167 1.00 0.00 C ATOM 97 O LYS A 6 -4.998 -0.442 0.337 1.00 0.00 O ATOM 98 CB LYS A 6 -3.329 2.272 1.101 1.00 0.00 C ATOM 99 CG LYS A 6 -4.395 2.246 2.202 1.00 0.00 C ATOM 100 CD LYS A 6 -5.055 3.625 2.312 1.00 0.00 C ATOM 101 CE LYS A 6 -5.890 3.693 3.590 1.00 0.00 C ATOM 102 NZ LYS A 6 -6.891 2.590 3.584 1.00 0.00 N ATOM 0 H LYS A 6 -1.329 1.775 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.835 0.217 1.524 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.427 2.760 1.469 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.685 2.858 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.146 1.489 1.977 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.942 1.972 3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.293 4.404 2.322 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -5.687 3.807 1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.245 3.609 4.464 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.394 4.657 3.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.643 2.800 4.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.304 2.502 2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.425 1.697 3.843 1.00 0.00 H new ATOM 116 N ASP A 7 -4.236 0.622 -1.427 1.00 0.00 N ATOM 117 CA ASP A 7 -5.343 0.099 -2.272 1.00 0.00 C ATOM 118 C ASP A 7 -5.161 -1.405 -2.447 1.00 0.00 C ATOM 119 O ASP A 7 -6.094 -2.169 -2.296 1.00 0.00 O ATOM 120 CB ASP A 7 -5.324 0.789 -3.639 1.00 0.00 C ATOM 121 CG ASP A 7 -5.885 2.207 -3.507 1.00 0.00 C ATOM 122 OD1 ASP A 7 -6.662 2.437 -2.595 1.00 0.00 O ATOM 123 OD2 ASP A 7 -5.529 3.040 -4.324 1.00 0.00 O ATOM 0 H ASP A 7 -3.573 1.231 -1.906 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.301 0.300 -1.792 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.305 0.825 -4.025 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.916 0.218 -4.354 1.00 0.00 H new ATOM 128 N SER A 8 -3.973 -1.851 -2.751 1.00 0.00 N ATOM 129 CA SER A 8 -3.764 -3.314 -2.916 1.00 0.00 C ATOM 130 C SER A 8 -4.293 -4.043 -1.677 1.00 0.00 C ATOM 131 O SER A 8 -4.877 -5.104 -1.774 1.00 0.00 O ATOM 132 CB SER A 8 -2.275 -3.609 -3.093 1.00 0.00 C ATOM 133 OG SER A 8 -1.754 -2.788 -4.131 1.00 0.00 O ATOM 0 H SER A 8 -3.146 -1.271 -2.891 1.00 0.00 H new ATOM 0 HA SER A 8 -4.301 -3.660 -3.799 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.742 -3.420 -2.161 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.127 -4.661 -3.337 1.00 0.00 H new ATOM 0 HG SER A 8 -0.799 -2.973 -4.246 1.00 0.00 H new ATOM 139 N GLY A 9 -4.118 -3.473 -0.512 1.00 0.00 N ATOM 140 CA GLY A 9 -4.642 -4.134 0.723 1.00 0.00 C ATOM 141 C GLY A 9 -3.697 -5.240 1.198 1.00 0.00 C ATOM 142 O GLY A 9 -3.970 -5.919 2.168 1.00 0.00 O ATOM 0 H GLY A 9 -3.639 -2.585 -0.362 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.765 -3.392 1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.628 -4.554 0.524 1.00 0.00 H new ATOM 146 N LEU A 10 -2.579 -5.419 0.548 1.00 0.00 N ATOM 147 CA LEU A 10 -1.620 -6.472 1.001 1.00 0.00 C ATOM 148 C LEU A 10 -0.734 -5.870 2.097 1.00 0.00 C ATOM 149 O LEU A 10 0.172 -6.504 2.604 1.00 0.00 O ATOM 150 CB LEU A 10 -0.745 -6.919 -0.172 1.00 0.00 C ATOM 151 CG LEU A 10 -1.622 -7.399 -1.335 1.00 0.00 C ATOM 152 CD1 LEU A 10 -0.739 -7.644 -2.563 1.00 0.00 C ATOM 153 CD2 LEU A 10 -2.342 -8.701 -0.948 1.00 0.00 C ATOM 0 H LEU A 10 -2.288 -4.887 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.165 -7.336 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.114 -6.093 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.080 -7.721 0.146 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.368 -6.638 -1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.357 -7.986 -3.393 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.237 -6.717 -2.841 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.007 -8.404 -2.329 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.963 -9.035 -1.780 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.605 -9.469 -0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.970 -8.524 -0.075 1.00 0.00 H new ATOM 165 N PHE A 11 -0.996 -4.641 2.456 1.00 0.00 N ATOM 166 CA PHE A 11 -0.190 -3.951 3.509 1.00 0.00 C ATOM 167 C PHE A 11 -1.133 -3.210 4.458 1.00 0.00 C ATOM 168 O PHE A 11 -1.833 -3.873 5.205 1.00 0.00 O ATOM 169 CB PHE A 11 0.742 -2.939 2.837 1.00 0.00 C ATOM 170 CG PHE A 11 1.846 -3.664 2.104 1.00 0.00 C ATOM 171 CD1 PHE A 11 1.655 -4.067 0.778 1.00 0.00 C ATOM 172 CD2 PHE A 11 3.063 -3.926 2.747 1.00 0.00 C ATOM 173 CE1 PHE A 11 2.676 -4.734 0.093 1.00 0.00 C ATOM 174 CE2 PHE A 11 4.086 -4.595 2.063 1.00 0.00 C ATOM 175 CZ PHE A 11 3.892 -4.999 0.736 1.00 0.00 C ATOM 176 OXT PHE A 11 -1.142 -1.990 4.421 1.00 0.00 O ATOM 0 H PHE A 11 -1.746 -4.076 2.058 1.00 0.00 H new ATOM 0 HA PHE A 11 0.395 -4.682 4.068 1.00 0.00 H new ATOM 0 HB2 PHE A 11 0.178 -2.319 2.141 1.00 0.00 H new ATOM 0 HB3 PHE A 11 1.168 -2.271 3.586 1.00 0.00 H new ATOM 0 HD1 PHE A 11 0.717 -3.863 0.282 1.00 0.00 H new ATOM 0 HD2 PHE A 11 3.212 -3.612 3.770 1.00 0.00 H new ATOM 0 HE1 PHE A 11 2.527 -5.044 -0.931 1.00 0.00 H new ATOM 0 HE2 PHE A 11 5.024 -4.799 2.558 1.00 0.00 H new ATOM 0 HZ PHE A 11 4.680 -5.515 0.208 1.00 0.00 H new TER 186 PHE A 11