USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 124 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 GLU N :NH3+ 162:sc= -0.188 (180deg=-0.82) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -1.27 F(o=-7.6!,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.133) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.236 -4.980 8.759 1.00 1.00 N ATOM 2 CA GLU A 1 -1.769 -4.877 8.522 1.00 1.00 C ATOM 3 C GLU A 1 -1.218 -3.672 9.277 1.00 1.00 C ATOM 4 O GLU A 1 -1.563 -2.528 8.980 1.00 1.00 O ATOM 5 CB GLU A 1 -1.500 -4.732 7.018 1.00 1.00 C ATOM 6 CG GLU A 1 -2.563 -3.831 6.384 1.00 1.00 C ATOM 7 CD GLU A 1 -2.245 -3.608 4.909 1.00 1.00 C ATOM 8 OE1 GLU A 1 -1.183 -3.078 4.626 1.00 1.00 O ATOM 9 OE2 GLU A 1 -3.067 -3.972 4.085 1.00 1.00 O ATOM 0 H1 GLU A 1 -3.663 -5.587 8.031 1.00 1.00 H new ATOM 0 H2 GLU A 1 -3.408 -5.392 9.698 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.662 -4.033 8.714 1.00 1.00 H new ATOM 0 HA GLU A 1 -1.273 -5.779 8.882 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -0.509 -4.309 6.856 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -1.510 -5.712 6.542 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.547 -4.288 6.487 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -2.599 -2.875 6.905 1.00 1.00 H new ATOM 18 N LEU A 2 -0.356 -3.939 10.253 1.00 1.00 N ATOM 19 CA LEU A 2 0.237 -2.869 11.040 1.00 1.00 C ATOM 20 C LEU A 2 1.159 -2.029 10.162 1.00 1.00 C ATOM 21 O LEU A 2 1.160 -0.800 10.240 1.00 1.00 O ATOM 22 CB LEU A 2 1.038 -3.455 12.210 1.00 1.00 C ATOM 23 CG LEU A 2 0.089 -4.081 13.251 1.00 1.00 C ATOM 24 CD1 LEU A 2 -0.352 -5.482 12.806 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.812 -4.193 14.598 1.00 1.00 C ATOM 0 H LEU A 2 -0.056 -4.878 10.515 1.00 1.00 H new ATOM 0 HA LEU A 2 -0.561 -2.240 11.433 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.733 -4.210 11.842 1.00 1.00 H new ATOM 0 HB3 LEU A 2 1.636 -2.673 12.678 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.790 -3.444 13.346 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -1.021 -5.907 13.554 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.872 -5.413 11.851 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.524 -6.122 12.697 1.00 1.00 H new ATOM 0 HD21 LEU A 2 0.142 -4.636 15.335 1.00 1.00 H new ATOM 0 HD22 LEU A 2 1.695 -4.823 14.486 1.00 1.00 H new ATOM 0 HD23 LEU A 2 1.114 -3.201 14.932 1.00 1.00 H new ATOM 37 N TYR A 3 1.934 -2.706 9.319 1.00 1.00 N ATOM 38 CA TYR A 3 2.854 -2.024 8.414 1.00 1.00 C ATOM 39 C TYR A 3 2.162 -1.727 7.087 1.00 1.00 C ATOM 40 O TYR A 3 1.586 -2.619 6.466 1.00 1.00 O ATOM 41 CB TYR A 3 4.085 -2.897 8.160 1.00 1.00 C ATOM 42 CG TYR A 3 5.041 -2.166 7.248 1.00 1.00 C ATOM 43 CD1 TYR A 3 5.857 -1.152 7.762 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.111 -2.501 5.890 1.00 1.00 C ATOM 45 CE1 TYR A 3 6.744 -0.471 6.918 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.996 -1.820 5.047 1.00 1.00 C ATOM 47 CZ TYR A 3 6.813 -0.804 5.560 1.00 1.00 C ATOM 48 OH TYR A 3 7.686 -0.134 4.728 1.00 1.00 O ATOM 0 H TYR A 3 1.943 -3.723 9.244 1.00 1.00 H new ATOM 0 HA TYR A 3 3.165 -1.087 8.876 1.00 1.00 H new ATOM 0 HB2 TYR A 3 4.576 -3.135 9.104 1.00 1.00 H new ATOM 0 HB3 TYR A 3 3.786 -3.843 7.708 1.00 1.00 H new ATOM 0 HD1 TYR A 3 5.803 -0.894 8.809 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.482 -3.285 5.494 1.00 1.00 H new ATOM 0 HE1 TYR A 3 7.374 0.311 7.315 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.049 -2.078 4.000 1.00 1.00 H new ATOM 0 HH TYR A 3 7.608 -0.489 3.818 1.00 1.00 H new ATOM 58 N GLU A 4 2.225 -0.471 6.656 1.00 1.00 N ATOM 59 CA GLU A 4 1.600 -0.070 5.396 1.00 1.00 C ATOM 60 C GLU A 4 2.580 -0.242 4.241 1.00 1.00 C ATOM 61 O GLU A 4 3.642 0.380 4.220 1.00 1.00 O ATOM 62 CB GLU A 4 1.157 1.392 5.479 1.00 1.00 C ATOM 63 CG GLU A 4 0.013 1.523 6.486 1.00 1.00 C ATOM 64 CD GLU A 4 -0.373 2.990 6.649 1.00 1.00 C ATOM 65 OE1 GLU A 4 0.235 3.818 5.993 1.00 1.00 O ATOM 66 OE2 GLU A 4 -1.273 3.262 7.427 1.00 1.00 O ATOM 0 H GLU A 4 2.698 0.283 7.154 1.00 1.00 H new ATOM 0 HA GLU A 4 0.731 -0.703 5.220 1.00 1.00 H new ATOM 0 HB2 GLU A 4 1.995 2.020 5.781 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.834 1.741 4.498 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -0.848 0.947 6.147 1.00 1.00 H new ATOM 0 HG3 GLU A 4 0.315 1.109 7.448 1.00 1.00 H new ATOM 73 N ASN A 5 2.221 -1.094 3.283 1.00 1.00 N ATOM 74 CA ASN A 5 3.078 -1.346 2.126 1.00 1.00 C ATOM 75 C ASN A 5 2.804 -0.304 1.030 1.00 1.00 C ATOM 76 O ASN A 5 1.893 0.507 1.166 1.00 1.00 O ATOM 77 CB ASN A 5 2.830 -2.778 1.628 1.00 1.00 C ATOM 78 CG ASN A 5 4.078 -3.349 0.953 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.077 -2.557 0.667 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 4.143 -4.546 0.677 1.00 1.00 N flip ATOM 0 H ASN A 5 1.347 -1.619 3.284 1.00 1.00 H new ATOM 0 HA ASN A 5 4.128 -1.253 2.405 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.543 -3.413 2.466 1.00 1.00 H new ATOM 0 HB3 ASN A 5 1.998 -2.783 0.924 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.363 -5.164 0.900 1.00 1.00 H new ATOM 0 HD22 ASN A 5 4.977 -4.921 0.225 1.00 1.00 H new ATOM 87 N LYS A 6 3.628 -0.297 -0.027 1.00 1.00 N ATOM 88 CA LYS A 6 3.496 0.695 -1.121 1.00 1.00 C ATOM 89 C LYS A 6 2.737 0.172 -2.367 1.00 1.00 C ATOM 90 O LYS A 6 2.095 0.955 -3.060 1.00 1.00 O ATOM 91 CB LYS A 6 4.898 1.158 -1.554 1.00 1.00 C ATOM 92 CG LYS A 6 5.483 2.137 -0.525 1.00 1.00 C ATOM 93 CD LYS A 6 5.734 1.414 0.806 1.00 1.00 C ATOM 94 CE LYS A 6 6.721 2.224 1.651 1.00 1.00 C ATOM 95 NZ LYS A 6 6.140 3.564 1.946 1.00 1.00 N ATOM 0 H LYS A 6 4.392 -0.961 -0.154 1.00 1.00 H new ATOM 0 HA LYS A 6 2.903 1.515 -0.717 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.556 0.295 -1.659 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.843 1.638 -2.531 1.00 1.00 H new ATOM 0 HG2 LYS A 6 6.416 2.558 -0.901 1.00 1.00 H new ATOM 0 HG3 LYS A 6 4.796 2.970 -0.372 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.795 1.288 1.346 1.00 1.00 H new ATOM 0 HD3 LYS A 6 6.132 0.416 0.620 1.00 1.00 H new ATOM 0 HE2 LYS A 6 6.938 1.697 2.580 1.00 1.00 H new ATOM 0 HE3 LYS A 6 7.666 2.335 1.119 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 6.677 4.014 2.714 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.189 4.159 1.094 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 5.147 3.456 2.236 1.00 1.00 H new ATOM 109 N PRO A 7 2.807 -1.101 -2.675 1.00 1.00 N ATOM 110 CA PRO A 7 2.141 -1.703 -3.851 1.00 1.00 C ATOM 111 C PRO A 7 0.751 -2.189 -3.492 1.00 1.00 C ATOM 112 O PRO A 7 0.071 -2.841 -4.284 1.00 1.00 O ATOM 113 CB PRO A 7 3.060 -2.851 -4.214 1.00 1.00 C ATOM 114 CG PRO A 7 3.614 -3.316 -2.901 1.00 1.00 C ATOM 115 CD PRO A 7 3.495 -2.125 -1.926 1.00 1.00 C ATOM 0 HA PRO A 7 1.996 -1.004 -4.675 1.00 1.00 H new ATOM 0 HB2 PRO A 7 2.518 -3.649 -4.721 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.853 -2.527 -4.887 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.059 -4.178 -2.530 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.653 -3.628 -3.007 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.938 -2.401 -1.031 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.477 -1.783 -1.598 1.00 1.00 H new ATOM 123 N ARG A 8 0.317 -1.789 -2.302 1.00 1.00 N ATOM 124 CA ARG A 8 -1.022 -2.094 -1.831 1.00 1.00 C ATOM 125 C ARG A 8 -1.819 -0.813 -1.953 1.00 1.00 C ATOM 126 O ARG A 8 -2.990 -0.810 -2.336 1.00 1.00 O ATOM 127 CB ARG A 8 -1.007 -2.587 -0.366 1.00 1.00 C ATOM 128 CG ARG A 8 -0.667 -1.445 0.604 1.00 1.00 C ATOM 129 CD ARG A 8 -0.645 -1.990 2.035 1.00 1.00 C ATOM 130 NE ARG A 8 -1.986 -2.401 2.438 1.00 1.00 N ATOM 131 CZ ARG A 8 -2.867 -1.521 2.905 1.00 1.00 C ATOM 132 NH1 ARG A 8 -2.537 -0.263 3.011 1.00 1.00 N ATOM 133 NH2 ARG A 8 -4.060 -1.914 3.256 1.00 1.00 N ATOM 0 H ARG A 8 0.880 -1.249 -1.645 1.00 1.00 H new ATOM 0 HA ARG A 8 -1.463 -2.897 -2.422 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.980 -3.006 -0.111 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -0.277 -3.389 -0.257 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.302 -1.013 0.351 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.404 -0.647 0.517 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.038 -2.837 2.099 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.270 -1.227 2.717 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.253 -3.382 2.360 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -1.604 0.044 2.736 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -3.212 0.413 3.369 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -4.318 -2.897 3.172 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -4.735 -1.238 3.614 1.00 1.00 H new ATOM 147 N ARG A 9 -1.135 0.290 -1.630 1.00 1.00 N ATOM 148 CA ARG A 9 -1.717 1.621 -1.698 1.00 1.00 C ATOM 149 C ARG A 9 -0.951 2.553 -2.654 1.00 1.00 C ATOM 150 O ARG A 9 -0.760 3.729 -2.344 1.00 1.00 O ATOM 151 CB ARG A 9 -1.717 2.217 -0.299 1.00 1.00 C ATOM 152 CG ARG A 9 -0.272 2.388 0.186 1.00 1.00 C ATOM 153 CD ARG A 9 -0.246 2.501 1.713 1.00 1.00 C ATOM 154 NE ARG A 9 -0.928 3.720 2.137 1.00 1.00 N ATOM 155 CZ ARG A 9 -1.468 3.825 3.348 1.00 1.00 C ATOM 156 NH1 ARG A 9 -1.400 2.825 4.182 1.00 1.00 N ATOM 157 NH2 ARG A 9 -2.068 4.929 3.701 1.00 1.00 N ATOM 0 H ARG A 9 -0.165 0.278 -1.316 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.731 1.528 -2.088 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -2.227 3.181 -0.303 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.266 1.569 0.384 1.00 1.00 H new ATOM 0 HG2 ARG A 9 0.332 1.539 -0.135 1.00 1.00 H new ATOM 0 HG3 ARG A 9 0.168 3.279 -0.261 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -0.729 1.631 2.158 1.00 1.00 H new ATOM 0 HD3 ARG A 9 0.785 2.510 2.067 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.992 4.507 1.492 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -0.932 1.962 3.906 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -1.814 2.906 5.111 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.123 5.711 3.048 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -2.482 5.010 4.630 1.00 1.00 H new ATOM 171 N PRO A 10 -0.517 2.076 -3.793 1.00 1.00 N ATOM 172 CA PRO A 10 0.229 2.907 -4.775 1.00 1.00 C ATOM 173 C PRO A 10 -0.741 3.797 -5.534 1.00 1.00 C ATOM 174 O PRO A 10 -0.753 3.813 -6.765 1.00 1.00 O ATOM 175 CB PRO A 10 0.859 1.867 -5.706 1.00 1.00 C ATOM 176 CG PRO A 10 -0.129 0.754 -5.707 1.00 1.00 C ATOM 177 CD PRO A 10 -0.687 0.708 -4.282 1.00 1.00 C ATOM 0 HA PRO A 10 0.968 3.568 -4.322 1.00 1.00 H new ATOM 0 HB2 PRO A 10 1.013 2.267 -6.708 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.832 1.539 -5.341 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.921 0.932 -6.434 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.343 -0.191 -5.975 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.735 0.408 -4.273 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.145 -0.008 -3.664 1.00 1.00 H new ATOM 185 N TYR A 11 -1.598 4.488 -4.795 1.00 1.00 N ATOM 186 CA TYR A 11 -2.607 5.312 -5.430 1.00 1.00 C ATOM 187 C TYR A 11 -3.432 4.404 -6.328 1.00 1.00 C ATOM 188 O TYR A 11 -4.178 4.859 -7.195 1.00 1.00 O ATOM 189 CB TYR A 11 -1.958 6.426 -6.257 1.00 1.00 C ATOM 190 CG TYR A 11 -3.014 7.417 -6.684 1.00 1.00 C ATOM 191 CD1 TYR A 11 -3.405 8.441 -5.812 1.00 1.00 C ATOM 192 CD2 TYR A 11 -3.601 7.312 -7.950 1.00 1.00 C ATOM 193 CE1 TYR A 11 -4.384 9.359 -6.207 1.00 1.00 C ATOM 194 CE2 TYR A 11 -4.580 8.232 -8.345 1.00 1.00 C ATOM 195 CZ TYR A 11 -4.971 9.255 -7.474 1.00 1.00 C ATOM 196 OH TYR A 11 -5.935 10.164 -7.863 1.00 1.00 O ATOM 0 H TYR A 11 -1.613 4.493 -3.775 1.00 1.00 H new ATOM 0 HA TYR A 11 -3.235 5.789 -4.677 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.189 6.928 -5.670 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -1.465 6.003 -7.133 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -2.951 8.522 -4.835 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -3.299 6.522 -8.622 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -4.687 10.148 -5.535 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -5.033 8.152 -9.322 1.00 1.00 H new ATOM 0 HH TYR A 11 -6.238 9.951 -8.770 1.00 1.00 H new ATOM 206 N ILE A 12 -3.265 3.096 -6.106 1.00 1.00 N ATOM 207 CA ILE A 12 -3.967 2.092 -6.889 1.00 1.00 C ATOM 208 C ILE A 12 -3.661 2.306 -8.367 1.00 1.00 C ATOM 209 O ILE A 12 -4.519 2.164 -9.234 1.00 1.00 O ATOM 210 CB ILE A 12 -5.470 2.177 -6.606 1.00 1.00 C ATOM 211 CG1 ILE A 12 -5.707 1.813 -5.134 1.00 1.00 C ATOM 212 CG2 ILE A 12 -6.262 1.215 -7.526 1.00 1.00 C ATOM 213 CD1 ILE A 12 -7.152 2.145 -4.752 1.00 1.00 C ATOM 0 H ILE A 12 -2.648 2.715 -5.389 1.00 1.00 H new ATOM 0 HA ILE A 12 -3.631 1.093 -6.611 1.00 1.00 H new ATOM 0 HB ILE A 12 -5.820 3.190 -6.806 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -5.512 0.752 -4.975 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -5.015 2.364 -4.496 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -7.326 1.294 -7.305 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -6.087 1.482 -8.568 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -5.931 0.191 -7.353 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -7.321 1.887 -3.707 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -7.331 3.211 -4.896 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -7.835 1.575 -5.381 1.00 1.00 H new ATOM 225 N LEU A 13 -2.407 2.659 -8.630 1.00 1.00 N ATOM 226 CA LEU A 13 -1.947 2.908 -9.987 1.00 1.00 C ATOM 227 C LEU A 13 -1.696 1.586 -10.711 1.00 1.00 C ATOM 228 O LEU A 13 -0.777 0.885 -10.321 1.00 1.00 O ATOM 229 CB LEU A 13 -0.652 3.736 -9.920 1.00 1.00 C ATOM 230 CG LEU A 13 -0.446 4.557 -11.206 1.00 1.00 C ATOM 231 CD1 LEU A 13 -0.565 3.645 -12.434 1.00 1.00 C ATOM 232 CD2 LEU A 13 -1.483 5.697 -11.302 1.00 1.00 C ATOM 233 OXT LEU A 13 -2.426 1.297 -11.643 1.00 1.00 O ATOM 0 H LEU A 13 -1.689 2.779 -7.915 1.00 1.00 H new ATOM 0 HA LEU A 13 -2.708 3.457 -10.542 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.690 4.406 -9.061 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.199 3.072 -9.769 1.00 1.00 H new ATOM 0 HG LEU A 13 0.551 4.997 -11.175 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -0.418 4.233 -13.340 1.00 1.00 H new ATOM 0 HD12 LEU A 13 0.193 2.864 -12.382 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -1.555 3.189 -12.454 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.318 6.263 -12.219 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.488 5.275 -11.313 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.377 6.359 -10.443 1.00 1.00 H new TER 245 LEU A 13