USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=4 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+ 158:sc= -0.0981 (180deg=-0.774) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -2.08! C(o=-2.1!,f=-5.6!) USER MOD Single : A 6 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.247) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.689 -9.187 8.022 1.00 1.00 N ATOM 2 CA GLU A 1 -8.443 -9.301 6.557 1.00 1.00 C ATOM 3 C GLU A 1 -6.966 -9.047 6.273 1.00 1.00 C ATOM 4 O GLU A 1 -6.114 -9.271 7.133 1.00 1.00 O ATOM 5 CB GLU A 1 -9.315 -8.283 5.817 1.00 1.00 C ATOM 6 CG GLU A 1 -8.969 -6.871 6.292 1.00 1.00 C ATOM 7 CD GLU A 1 -9.889 -5.854 5.624 1.00 1.00 C ATOM 8 OE1 GLU A 1 -11.057 -6.164 5.455 1.00 1.00 O ATOM 9 OE2 GLU A 1 -9.413 -4.781 5.294 1.00 1.00 O ATOM 0 H1 GLU A 1 -9.696 -8.987 8.190 1.00 1.00 H new ATOM 0 H2 GLU A 1 -8.431 -10.080 8.488 1.00 1.00 H new ATOM 0 H3 GLU A 1 -8.112 -8.414 8.412 1.00 1.00 H new ATOM 0 HA GLU A 1 -8.701 -10.302 6.211 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -9.155 -8.365 4.742 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -10.369 -8.491 6.000 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -9.070 -6.808 7.375 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -7.930 -6.644 6.055 1.00 1.00 H new ATOM 18 N LEU A 2 -6.665 -8.586 5.063 1.00 1.00 N ATOM 19 CA LEU A 2 -5.283 -8.312 4.682 1.00 1.00 C ATOM 20 C LEU A 2 -4.770 -7.057 5.381 1.00 1.00 C ATOM 21 O LEU A 2 -5.525 -6.114 5.617 1.00 1.00 O ATOM 22 CB LEU A 2 -5.187 -8.120 3.165 1.00 1.00 C ATOM 23 CG LEU A 2 -5.726 -9.358 2.439 1.00 1.00 C ATOM 24 CD1 LEU A 2 -5.683 -9.108 0.928 1.00 1.00 C ATOM 25 CD2 LEU A 2 -4.869 -10.590 2.781 1.00 1.00 C ATOM 0 H LEU A 2 -7.353 -8.395 4.334 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.671 -9.162 4.985 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -5.754 -7.239 2.866 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -4.150 -7.944 2.878 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.752 -9.545 2.757 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -6.065 -9.984 0.403 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -6.299 -8.242 0.685 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -4.655 -8.920 0.619 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -5.262 -11.463 2.259 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -3.839 -10.415 2.470 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -4.898 -10.766 3.856 1.00 1.00 H new ATOM 37 N TYR A 3 -3.481 -7.054 5.702 1.00 1.00 N ATOM 38 CA TYR A 3 -2.871 -5.908 6.368 1.00 1.00 C ATOM 39 C TYR A 3 -2.575 -4.802 5.362 1.00 1.00 C ATOM 40 O TYR A 3 -2.113 -5.067 4.252 1.00 1.00 O ATOM 41 CB TYR A 3 -1.571 -6.335 7.050 1.00 1.00 C ATOM 42 CG TYR A 3 -1.880 -7.265 8.199 1.00 1.00 C ATOM 43 CD1 TYR A 3 -2.096 -8.628 7.959 1.00 1.00 C ATOM 44 CD2 TYR A 3 -1.946 -6.764 9.504 1.00 1.00 C ATOM 45 CE1 TYR A 3 -2.380 -9.489 9.027 1.00 1.00 C ATOM 46 CE2 TYR A 3 -2.229 -7.625 10.572 1.00 1.00 C ATOM 47 CZ TYR A 3 -2.446 -8.987 10.333 1.00 1.00 C ATOM 48 OH TYR A 3 -2.725 -9.835 11.385 1.00 1.00 O ATOM 0 H TYR A 3 -2.842 -7.826 5.514 1.00 1.00 H new ATOM 0 HA TYR A 3 -3.569 -5.530 7.115 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -0.919 -6.833 6.332 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -1.035 -5.458 7.413 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -2.044 -9.015 6.952 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -1.779 -5.713 9.688 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -2.548 -10.540 8.843 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -2.280 -7.238 11.579 1.00 1.00 H new ATOM 0 HH TYR A 3 -2.732 -9.326 12.222 1.00 1.00 H new ATOM 58 N GLU A 4 -2.843 -3.561 5.756 1.00 1.00 N ATOM 59 CA GLU A 4 -2.601 -2.418 4.879 1.00 1.00 C ATOM 60 C GLU A 4 -1.139 -1.987 4.962 1.00 1.00 C ATOM 61 O GLU A 4 -0.280 -2.534 4.270 1.00 1.00 O ATOM 62 CB GLU A 4 -3.499 -1.247 5.294 1.00 1.00 C ATOM 63 CG GLU A 4 -4.974 -1.595 5.041 1.00 1.00 C ATOM 64 CD GLU A 4 -5.522 -2.450 6.182 1.00 1.00 C ATOM 65 OE1 GLU A 4 -4.746 -2.811 7.050 1.00 1.00 O ATOM 66 OE2 GLU A 4 -6.710 -2.726 6.168 1.00 1.00 O ATOM 0 H GLU A 4 -3.225 -3.321 6.671 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.829 -2.710 3.854 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -3.347 -1.019 6.349 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -3.227 -0.353 4.732 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -5.560 -0.680 4.950 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -5.071 -2.131 4.097 1.00 1.00 H new ATOM 73 N ASN A 5 -0.864 -1.009 5.816 1.00 1.00 N ATOM 74 CA ASN A 5 0.498 -0.515 5.991 1.00 1.00 C ATOM 75 C ASN A 5 1.093 -0.055 4.661 1.00 1.00 C ATOM 76 O ASN A 5 2.264 -0.304 4.378 1.00 1.00 O ATOM 77 CB ASN A 5 1.378 -1.612 6.594 1.00 1.00 C ATOM 78 CG ASN A 5 2.744 -1.040 6.960 1.00 1.00 C ATOM 79 OD1 ASN A 5 3.079 0.075 6.561 1.00 1.00 O ATOM 80 ND2 ASN A 5 3.562 -1.741 7.698 1.00 1.00 N ATOM 0 H ASN A 5 -1.562 -0.543 6.396 1.00 1.00 H new ATOM 0 HA ASN A 5 0.463 0.340 6.667 1.00 1.00 H new ATOM 0 HB2 ASN A 5 0.899 -2.028 7.480 1.00 1.00 H new ATOM 0 HB3 ASN A 5 1.495 -2.429 5.882 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.478 -1.364 7.943 1.00 1.00 H new ATOM 0 HD22 ASN A 5 3.285 -2.665 8.029 1.00 1.00 H new ATOM 87 N LYS A 6 0.288 0.628 3.852 1.00 1.00 N ATOM 88 CA LYS A 6 0.768 1.126 2.565 1.00 1.00 C ATOM 89 C LYS A 6 2.011 1.988 2.783 1.00 1.00 C ATOM 90 O LYS A 6 2.224 2.500 3.883 1.00 1.00 O ATOM 91 CB LYS A 6 -0.334 1.969 1.886 1.00 1.00 C ATOM 92 CG LYS A 6 -1.212 1.076 0.998 1.00 1.00 C ATOM 93 CD LYS A 6 -1.847 -0.027 1.846 1.00 1.00 C ATOM 94 CE LYS A 6 -3.022 -0.647 1.089 1.00 1.00 C ATOM 95 NZ LYS A 6 -2.560 -1.133 -0.241 1.00 1.00 N ATOM 0 H LYS A 6 -0.686 0.847 4.060 1.00 1.00 H new ATOM 0 HA LYS A 6 1.019 0.281 1.924 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.947 2.457 2.643 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.119 2.758 1.286 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.988 1.673 0.520 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -0.612 0.636 0.201 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.107 -0.793 2.078 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -2.190 0.383 2.796 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -3.442 -1.473 1.663 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.815 0.090 0.963 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -3.252 -1.809 -0.623 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -2.468 -0.327 -0.892 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -1.638 -1.602 -0.138 1.00 1.00 H new ATOM 109 N PRO A 7 2.816 2.191 1.769 1.00 1.00 N ATOM 110 CA PRO A 7 4.026 3.040 1.873 1.00 1.00 C ATOM 111 C PRO A 7 3.649 4.462 1.495 1.00 1.00 C ATOM 112 O PRO A 7 2.573 4.934 1.861 1.00 1.00 O ATOM 113 CB PRO A 7 4.932 2.402 0.831 1.00 1.00 C ATOM 114 CG PRO A 7 3.990 2.136 -0.286 1.00 1.00 C ATOM 115 CD PRO A 7 2.690 1.658 0.389 1.00 1.00 C ATOM 0 HA PRO A 7 4.487 3.095 2.859 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.740 3.069 0.531 1.00 1.00 H new ATOM 0 HB3 PRO A 7 5.395 1.487 1.200 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.819 3.034 -0.879 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.385 1.378 -0.962 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.806 2.048 -0.115 1.00 1.00 H new ATOM 0 HD3 PRO A 7 2.607 0.571 0.382 1.00 1.00 H new ATOM 123 N ARG A 8 4.492 5.132 0.724 1.00 1.00 N ATOM 124 CA ARG A 8 4.163 6.473 0.276 1.00 1.00 C ATOM 125 C ARG A 8 3.259 6.358 -0.940 1.00 1.00 C ATOM 126 O ARG A 8 2.049 6.197 -0.807 1.00 1.00 O ATOM 127 CB ARG A 8 5.438 7.256 -0.050 1.00 1.00 C ATOM 128 CG ARG A 8 5.079 8.684 -0.472 1.00 1.00 C ATOM 129 CD ARG A 8 6.363 9.449 -0.799 1.00 1.00 C ATOM 130 NE ARG A 8 7.137 9.673 0.417 1.00 1.00 N ATOM 131 CZ ARG A 8 8.322 10.271 0.377 1.00 1.00 C ATOM 132 NH1 ARG A 8 8.821 10.660 -0.765 1.00 1.00 N ATOM 133 NH2 ARG A 8 8.990 10.467 1.481 1.00 1.00 N ATOM 0 H ARG A 8 5.392 4.776 0.401 1.00 1.00 H new ATOM 0 HA ARG A 8 3.644 7.019 1.064 1.00 1.00 H new ATOM 0 HB2 ARG A 8 6.094 7.279 0.820 1.00 1.00 H new ATOM 0 HB3 ARG A 8 5.987 6.758 -0.850 1.00 1.00 H new ATOM 0 HG2 ARG A 8 4.421 8.665 -1.341 1.00 1.00 H new ATOM 0 HG3 ARG A 8 4.535 9.187 0.328 1.00 1.00 H new ATOM 0 HD2 ARG A 8 6.957 8.886 -1.519 1.00 1.00 H new ATOM 0 HD3 ARG A 8 6.118 10.404 -1.264 1.00 1.00 H new ATOM 0 HE ARG A 8 6.761 9.365 1.314 1.00 1.00 H new ATOM 0 HH11 ARG A 8 8.300 10.505 -1.628 1.00 1.00 H new ATOM 0 HH12 ARG A 8 9.731 11.119 -0.794 1.00 1.00 H new ATOM 0 HH21 ARG A 8 8.602 10.161 2.373 1.00 1.00 H new ATOM 0 HH22 ARG A 8 9.900 10.926 1.452 1.00 1.00 H new ATOM 147 N ARG A 9 3.864 6.389 -2.123 1.00 1.00 N ATOM 148 CA ARG A 9 3.125 6.225 -3.370 1.00 1.00 C ATOM 149 C ARG A 9 3.274 4.771 -3.830 1.00 1.00 C ATOM 150 O ARG A 9 4.353 4.392 -4.286 1.00 1.00 O ATOM 151 CB ARG A 9 3.698 7.163 -4.438 1.00 1.00 C ATOM 152 CG ARG A 9 2.751 7.215 -5.641 1.00 1.00 C ATOM 153 CD ARG A 9 3.212 8.309 -6.604 1.00 1.00 C ATOM 154 NE ARG A 9 4.652 8.220 -6.822 1.00 1.00 N ATOM 155 CZ ARG A 9 5.305 9.166 -7.491 1.00 1.00 C ATOM 156 NH1 ARG A 9 4.656 10.197 -7.960 1.00 1.00 N ATOM 157 NH2 ARG A 9 6.593 9.064 -7.676 1.00 1.00 N ATOM 0 H ARG A 9 4.867 6.527 -2.244 1.00 1.00 H new ATOM 0 HA ARG A 9 2.073 6.466 -3.217 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.831 8.163 -4.024 1.00 1.00 H new ATOM 0 HB3 ARG A 9 4.682 6.814 -4.752 1.00 1.00 H new ATOM 0 HG2 ARG A 9 2.737 6.251 -6.149 1.00 1.00 H new ATOM 0 HG3 ARG A 9 1.733 7.414 -5.308 1.00 1.00 H new ATOM 0 HD2 ARG A 9 2.687 8.211 -7.554 1.00 1.00 H new ATOM 0 HD3 ARG A 9 2.959 9.289 -6.200 1.00 1.00 H new ATOM 0 HE ARG A 9 5.166 7.419 -6.455 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.650 10.276 -7.813 1.00 1.00 H new ATOM 0 HH12 ARG A 9 5.155 10.923 -8.473 1.00 1.00 H new ATOM 0 HH21 ARG A 9 7.099 8.259 -7.307 1.00 1.00 H new ATOM 0 HH22 ARG A 9 7.094 9.790 -8.189 1.00 1.00 H new ATOM 171 N PRO A 10 2.262 3.936 -3.720 1.00 1.00 N ATOM 172 CA PRO A 10 2.397 2.514 -4.144 1.00 1.00 C ATOM 173 C PRO A 10 2.868 2.396 -5.595 1.00 1.00 C ATOM 174 O PRO A 10 2.497 3.203 -6.446 1.00 1.00 O ATOM 175 CB PRO A 10 0.984 1.925 -3.970 1.00 1.00 C ATOM 176 CG PRO A 10 0.286 2.836 -3.009 1.00 1.00 C ATOM 177 CD PRO A 10 0.913 4.221 -3.192 1.00 1.00 C ATOM 0 HA PRO A 10 3.146 1.985 -3.555 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.457 1.882 -4.923 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.028 0.907 -3.584 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.785 2.865 -3.210 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.409 2.487 -1.984 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.334 4.833 -3.884 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.960 4.765 -2.249 1.00 1.00 H new ATOM 185 N TYR A 11 3.686 1.382 -5.863 1.00 1.00 N ATOM 186 CA TYR A 11 4.205 1.158 -7.211 1.00 1.00 C ATOM 187 C TYR A 11 3.119 1.401 -8.256 1.00 1.00 C ATOM 188 O TYR A 11 3.409 1.808 -9.382 1.00 1.00 O ATOM 189 CB TYR A 11 4.732 -0.272 -7.339 1.00 1.00 C ATOM 190 CG TYR A 11 5.287 -0.480 -8.728 1.00 1.00 C ATOM 191 CD1 TYR A 11 6.557 0.013 -9.053 1.00 1.00 C ATOM 192 CD2 TYR A 11 4.535 -1.166 -9.689 1.00 1.00 C ATOM 193 CE1 TYR A 11 7.075 -0.180 -10.339 1.00 1.00 C ATOM 194 CE2 TYR A 11 5.052 -1.358 -10.976 1.00 1.00 C ATOM 195 CZ TYR A 11 6.322 -0.864 -11.300 1.00 1.00 C ATOM 196 OH TYR A 11 6.831 -1.057 -12.569 1.00 1.00 O ATOM 0 H TYR A 11 4.003 0.705 -5.169 1.00 1.00 H new ATOM 0 HA TYR A 11 5.020 1.861 -7.385 1.00 1.00 H new ATOM 0 HB2 TYR A 11 5.507 -0.453 -6.595 1.00 1.00 H new ATOM 0 HB3 TYR A 11 3.931 -0.985 -7.145 1.00 1.00 H new ATOM 0 HD1 TYR A 11 7.137 0.542 -8.311 1.00 1.00 H new ATOM 0 HD2 TYR A 11 3.556 -1.547 -9.438 1.00 1.00 H new ATOM 0 HE1 TYR A 11 8.055 0.199 -10.589 1.00 1.00 H new ATOM 0 HE2 TYR A 11 4.472 -1.886 -11.718 1.00 1.00 H new ATOM 0 HH TYR A 11 6.181 -1.551 -13.111 1.00 1.00 H new ATOM 206 N ILE A 12 1.873 1.145 -7.876 1.00 1.00 N ATOM 207 CA ILE A 12 0.751 1.336 -8.785 1.00 1.00 C ATOM 208 C ILE A 12 0.403 2.815 -8.909 1.00 1.00 C ATOM 209 O ILE A 12 0.226 3.507 -7.908 1.00 1.00 O ATOM 210 CB ILE A 12 -0.468 0.565 -8.275 1.00 1.00 C ATOM 211 CG1 ILE A 12 -0.151 -0.935 -8.276 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.669 0.837 -9.189 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.255 -1.697 -7.537 1.00 1.00 C ATOM 0 H ILE A 12 1.615 0.806 -6.949 1.00 1.00 H new ATOM 0 HA ILE A 12 1.037 0.960 -9.767 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.708 0.889 -7.262 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.068 -1.298 -9.300 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.811 -1.113 -7.796 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.536 0.287 -8.824 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -1.891 1.904 -9.191 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.435 0.514 -10.203 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -1.026 -2.763 -7.540 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.316 -1.342 -6.508 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.209 -1.530 -8.036 1.00 1.00 H new ATOM 225 N LEU A 13 0.308 3.292 -10.151 1.00 1.00 N ATOM 226 CA LEU A 13 -0.021 4.694 -10.416 1.00 1.00 C ATOM 227 C LEU A 13 -1.496 4.829 -10.781 1.00 1.00 C ATOM 228 O LEU A 13 -1.948 4.073 -11.624 1.00 1.00 O ATOM 229 CB LEU A 13 0.854 5.214 -11.566 1.00 1.00 C ATOM 230 CG LEU A 13 0.460 6.652 -11.944 1.00 1.00 C ATOM 231 CD1 LEU A 13 0.546 7.569 -10.713 1.00 1.00 C ATOM 232 CD2 LEU A 13 1.420 7.161 -13.024 1.00 1.00 C ATOM 233 OXT LEU A 13 -2.151 5.684 -10.209 1.00 1.00 O ATOM 0 H LEU A 13 0.454 2.729 -10.989 1.00 1.00 H new ATOM 0 HA LEU A 13 0.171 5.283 -9.519 1.00 1.00 H new ATOM 0 HB2 LEU A 13 1.903 5.185 -11.273 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.747 4.563 -12.434 1.00 1.00 H new ATOM 0 HG LEU A 13 -0.564 6.659 -12.317 1.00 1.00 H new ATOM 0 HD11 LEU A 13 0.265 8.584 -10.995 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -0.132 7.206 -9.941 1.00 1.00 H new ATOM 0 HD13 LEU A 13 1.566 7.569 -10.330 1.00 1.00 H new ATOM 0 HD21 LEU A 13 1.150 8.180 -13.300 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.440 7.147 -12.640 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.354 6.518 -13.902 1.00 1.00 H new TER 245 LEU A 13