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= -0.0437 (180deg=-0.364) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0111 F(o=-1.4!,f=-0.011) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.302) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.470 -6.633 1.737 1.00 1.00 N ATOM 2 CA GLU A 1 -4.507 -7.961 2.411 1.00 1.00 C ATOM 3 C GLU A 1 -3.921 -7.825 3.809 1.00 1.00 C ATOM 4 O GLU A 1 -4.339 -8.512 4.741 1.00 1.00 O ATOM 5 CB GLU A 1 -3.691 -8.964 1.587 1.00 1.00 C ATOM 6 CG GLU A 1 -3.839 -10.370 2.179 1.00 1.00 C ATOM 7 CD GLU A 1 -5.251 -10.892 1.941 1.00 1.00 C ATOM 8 OE1 GLU A 1 -5.992 -10.237 1.228 1.00 1.00 O ATOM 9 OE2 GLU A 1 -5.570 -11.944 2.473 1.00 1.00 O ATOM 0 H1 GLU A 1 -5.125 -6.635 0.929 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.755 -5.894 2.411 1.00 1.00 H new ATOM 0 H3 GLU A 1 -3.505 -6.441 1.400 1.00 1.00 H new ATOM 0 HA GLU A 1 -5.534 -8.317 2.489 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -4.031 -8.959 0.551 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -2.641 -8.672 1.579 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -3.112 -11.043 1.724 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -3.627 -10.347 3.248 1.00 1.00 H new ATOM 18 N LEU A 2 -2.948 -6.934 3.945 1.00 1.00 N ATOM 19 CA LEU A 2 -2.302 -6.705 5.230 1.00 1.00 C ATOM 20 C LEU A 2 -3.183 -5.842 6.126 1.00 1.00 C ATOM 21 O LEU A 2 -3.921 -4.981 5.644 1.00 1.00 O ATOM 22 CB LEU A 2 -0.955 -6.019 5.004 1.00 1.00 C ATOM 23 CG LEU A 2 -0.072 -6.903 4.114 1.00 1.00 C ATOM 24 CD1 LEU A 2 1.232 -6.159 3.804 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.248 -8.230 4.830 1.00 1.00 C ATOM 0 H LEU A 2 -2.589 -6.359 3.183 1.00 1.00 H new ATOM 0 HA LEU A 2 -2.145 -7.664 5.724 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -1.105 -5.047 4.535 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -0.462 -5.839 5.959 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.603 -7.124 3.188 1.00 1.00 H new ATOM 0 HD11 LEU A 2 1.865 -6.782 3.172 1.00 1.00 H new ATOM 0 HD12 LEU A 2 1.005 -5.228 3.285 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.755 -5.938 4.735 1.00 1.00 H new ATOM 0 HD21 LEU A 2 0.875 -8.848 4.188 1.00 1.00 H new ATOM 0 HD22 LEU A 2 0.775 -8.023 5.761 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -0.680 -8.759 5.048 1.00 1.00 H new ATOM 37 N TYR A 3 -3.104 -6.079 7.431 1.00 1.00 N ATOM 38 CA TYR A 3 -3.901 -5.320 8.388 1.00 1.00 C ATOM 39 C TYR A 3 -3.508 -3.846 8.355 1.00 1.00 C ATOM 40 O TYR A 3 -4.365 -2.963 8.406 1.00 1.00 O ATOM 41 CB TYR A 3 -3.693 -5.877 9.796 1.00 1.00 C ATOM 42 CG TYR A 3 -4.063 -7.342 9.814 1.00 1.00 C ATOM 43 CD1 TYR A 3 -5.407 -7.728 9.903 1.00 1.00 C ATOM 44 CD2 TYR A 3 -3.061 -8.315 9.737 1.00 1.00 C ATOM 45 CE1 TYR A 3 -5.745 -9.088 9.911 1.00 1.00 C ATOM 46 CE2 TYR A 3 -3.399 -9.672 9.746 1.00 1.00 C ATOM 47 CZ TYR A 3 -4.741 -10.058 9.833 1.00 1.00 C ATOM 48 OH TYR A 3 -5.075 -11.397 9.840 1.00 1.00 O ATOM 0 H TYR A 3 -2.500 -6.787 7.849 1.00 1.00 H new ATOM 0 HA TYR A 3 -4.953 -5.411 8.116 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -2.654 -5.749 10.100 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -4.305 -5.327 10.511 1.00 1.00 H new ATOM 0 HD1 TYR A 3 -6.182 -6.978 9.965 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -2.025 -8.018 9.671 1.00 1.00 H new ATOM 0 HE1 TYR A 3 -6.781 -9.387 9.977 1.00 1.00 H new ATOM 0 HE2 TYR A 3 -2.624 -10.422 9.686 1.00 1.00 H new ATOM 0 HH TYR A 3 -4.260 -11.938 9.778 1.00 1.00 H new ATOM 58 N GLU A 4 -2.207 -3.590 8.271 1.00 1.00 N ATOM 59 CA GLU A 4 -1.707 -2.220 8.232 1.00 1.00 C ATOM 60 C GLU A 4 -2.170 -1.519 6.960 1.00 1.00 C ATOM 61 O GLU A 4 -2.333 -2.147 5.914 1.00 1.00 O ATOM 62 CB GLU A 4 -0.174 -2.209 8.291 1.00 1.00 C ATOM 63 CG GLU A 4 0.317 -2.693 9.667 1.00 1.00 C ATOM 64 CD GLU A 4 0.335 -4.218 9.723 1.00 1.00 C ATOM 65 OE1 GLU A 4 -0.104 -4.835 8.768 1.00 1.00 O ATOM 66 OE2 GLU A 4 0.795 -4.747 10.721 1.00 1.00 O ATOM 0 H GLU A 4 -1.483 -4.308 8.229 1.00 1.00 H new ATOM 0 HA GLU A 4 -2.104 -1.689 9.097 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.230 -2.850 7.508 1.00 1.00 H new ATOM 0 HB3 GLU A 4 0.196 -1.202 8.100 1.00 1.00 H new ATOM 0 HG2 GLU A 4 1.317 -2.304 9.860 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -0.333 -2.302 10.450 1.00 1.00 H new ATOM 73 N ASN A 5 -2.381 -0.210 7.057 1.00 1.00 N ATOM 74 CA ASN A 5 -2.826 0.569 5.907 1.00 1.00 C ATOM 75 C ASN A 5 -1.790 0.500 4.789 1.00 1.00 C ATOM 76 O ASN A 5 -0.740 -0.123 4.944 1.00 1.00 O ATOM 77 CB ASN A 5 -3.043 2.028 6.316 1.00 1.00 C ATOM 78 CG ASN A 5 -4.204 2.137 7.300 1.00 1.00 C ATOM 79 OD1 ASN A 5 -5.113 1.200 7.336 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 -4.284 3.102 8.060 1.00 1.00 N flip ATOM 0 H ASN A 5 -2.252 0.330 7.913 1.00 1.00 H new ATOM 0 HA ASN A 5 -3.766 0.152 5.547 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -2.135 2.424 6.770 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -3.248 2.633 5.433 1.00 1.00 H new ATOM 0 HD21 ASN A 5 -3.574 3.834 8.032 1.00 1.00 H new ATOM 0 HD22 ASN A 5 -5.060 3.170 8.718 1.00 1.00 H new ATOM 87 N LYS A 6 -2.088 1.140 3.663 1.00 1.00 N ATOM 88 CA LYS A 6 -1.163 1.131 2.536 1.00 1.00 C ATOM 89 C LYS A 6 0.207 1.645 2.972 1.00 1.00 C ATOM 90 O LYS A 6 0.293 2.479 3.876 1.00 1.00 O ATOM 91 CB LYS A 6 -1.685 2.028 1.410 1.00 1.00 C ATOM 92 CG LYS A 6 -3.167 1.741 1.170 1.00 1.00 C ATOM 93 CD LYS A 6 -3.640 2.489 -0.077 1.00 1.00 C ATOM 94 CE LYS A 6 -5.169 2.480 -0.128 1.00 1.00 C ATOM 95 NZ LYS A 6 -5.656 1.072 -0.135 1.00 1.00 N ATOM 0 H LYS A 6 -2.949 1.664 3.507 1.00 1.00 H new ATOM 0 HA LYS A 6 -1.077 0.105 2.179 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -1.545 3.077 1.673 1.00 1.00 H new ATOM 0 HB3 LYS A 6 -1.117 1.850 0.497 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -3.325 0.670 1.045 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -3.752 2.051 2.036 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -3.272 3.515 -0.060 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.233 2.019 -0.972 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -5.576 3.013 0.732 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -5.517 3.001 -1.020 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -6.645 1.048 -0.455 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -5.070 0.505 -0.781 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -5.593 0.678 0.825 1.00 1.00 H new ATOM 109 N PRO A 7 1.275 1.213 2.344 1.00 1.00 N ATOM 110 CA PRO A 7 2.633 1.696 2.681 1.00 1.00 C ATOM 111 C PRO A 7 2.926 2.919 1.829 1.00 1.00 C ATOM 112 O PRO A 7 2.224 3.924 1.922 1.00 1.00 O ATOM 113 CB PRO A 7 3.496 0.508 2.283 1.00 1.00 C ATOM 114 CG PRO A 7 2.855 0.041 1.023 1.00 1.00 C ATOM 115 CD PRO A 7 1.340 0.228 1.238 1.00 1.00 C ATOM 0 HA PRO A 7 2.788 1.994 3.718 1.00 1.00 H new ATOM 0 HB2 PRO A 7 4.535 0.798 2.125 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.495 -0.268 3.049 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.204 0.619 0.167 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.097 -1.003 0.823 1.00 1.00 H new ATOM 0 HD2 PRO A 7 0.848 0.599 0.339 1.00 1.00 H new ATOM 0 HD3 PRO A 7 0.852 -0.710 1.504 1.00 1.00 H new ATOM 123 N ARG A 8 3.912 2.816 0.946 1.00 1.00 N ATOM 124 CA ARG A 8 4.199 3.909 0.038 1.00 1.00 C ATOM 125 C ARG A 8 3.290 3.764 -1.167 1.00 1.00 C ATOM 126 O ARG A 8 2.265 3.088 -1.091 1.00 1.00 O ATOM 127 CB ARG A 8 5.671 3.899 -0.388 1.00 1.00 C ATOM 128 CG ARG A 8 6.026 2.556 -1.036 1.00 1.00 C ATOM 129 CD ARG A 8 7.457 2.617 -1.572 1.00 1.00 C ATOM 130 NE ARG A 8 8.407 2.741 -0.473 1.00 1.00 N ATOM 131 CZ ARG A 8 9.703 2.924 -0.705 1.00 1.00 C ATOM 132 NH1 ARG A 8 10.138 3.016 -1.932 1.00 1.00 N ATOM 133 NH2 ARG A 8 10.539 3.014 0.293 1.00 1.00 N ATOM 0 H ARG A 8 4.515 2.000 0.843 1.00 1.00 H new ATOM 0 HA ARG A 8 4.017 4.862 0.535 1.00 1.00 H new ATOM 0 HB2 ARG A 8 5.859 4.711 -1.090 1.00 1.00 H new ATOM 0 HB3 ARG A 8 6.309 4.073 0.479 1.00 1.00 H new ATOM 0 HG2 ARG A 8 5.932 1.751 -0.307 1.00 1.00 H new ATOM 0 HG3 ARG A 8 5.331 2.335 -1.846 1.00 1.00 H new ATOM 0 HD2 ARG A 8 7.674 1.718 -2.149 1.00 1.00 H new ATOM 0 HD3 ARG A 8 7.562 3.464 -2.250 1.00 1.00 H new ATOM 0 HE ARG A 8 8.072 2.686 0.489 1.00 1.00 H new ATOM 0 HH11 ARG A 8 9.484 2.947 -2.712 1.00 1.00 H new ATOM 0 HH12 ARG A 8 11.132 3.156 -2.111 1.00 1.00 H new ATOM 0 HH21 ARG A 8 10.198 2.944 1.252 1.00 1.00 H new ATOM 0 HH22 ARG A 8 11.533 3.154 0.114 1.00 1.00 H new ATOM 147 N ARG A 9 3.671 4.353 -2.286 1.00 1.00 N ATOM 148 CA ARG A 9 2.864 4.208 -3.482 1.00 1.00 C ATOM 149 C ARG A 9 2.947 2.740 -3.923 1.00 1.00 C ATOM 150 O ARG A 9 4.034 2.261 -4.245 1.00 1.00 O ATOM 151 CB ARG A 9 3.386 5.135 -4.589 1.00 1.00 C ATOM 152 CG ARG A 9 4.916 5.202 -4.528 1.00 1.00 C ATOM 153 CD ARG A 9 5.457 5.850 -5.804 1.00 1.00 C ATOM 154 NE ARG A 9 5.090 7.262 -5.848 1.00 1.00 N ATOM 155 CZ ARG A 9 5.777 8.173 -5.165 1.00 1.00 C ATOM 156 NH1 ARG A 9 6.793 7.810 -4.433 1.00 1.00 N ATOM 157 NH2 ARG A 9 5.433 9.430 -5.228 1.00 1.00 N ATOM 0 H ARG A 9 4.511 4.922 -2.391 1.00 1.00 H new ATOM 0 HA ARG A 9 1.828 4.483 -3.282 1.00 1.00 H new ATOM 0 HB2 ARG A 9 3.067 4.768 -5.564 1.00 1.00 H new ATOM 0 HB3 ARG A 9 2.964 6.133 -4.470 1.00 1.00 H new ATOM 0 HG2 ARG A 9 5.230 5.776 -3.656 1.00 1.00 H new ATOM 0 HG3 ARG A 9 5.329 4.200 -4.415 1.00 1.00 H new ATOM 0 HD2 ARG A 9 6.542 5.748 -5.841 1.00 1.00 H new ATOM 0 HD3 ARG A 9 5.058 5.336 -6.679 1.00 1.00 H new ATOM 0 HE ARG A 9 4.293 7.555 -6.413 1.00 1.00 H new ATOM 0 HH11 ARG A 9 7.061 6.827 -4.384 1.00 1.00 H new ATOM 0 HH12 ARG A 9 7.320 8.509 -3.909 1.00 1.00 H new ATOM 0 HH21 ARG A 9 4.638 9.713 -5.801 1.00 1.00 H new ATOM 0 HH22 ARG A 9 5.959 10.130 -4.705 1.00 1.00 H new ATOM 171 N PRO A 10 1.864 1.992 -3.906 1.00 1.00 N ATOM 172 CA PRO A 10 1.922 0.552 -4.277 1.00 1.00 C ATOM 173 C PRO A 10 2.112 0.336 -5.780 1.00 1.00 C ATOM 174 O PRO A 10 3.230 0.111 -6.245 1.00 1.00 O ATOM 175 CB PRO A 10 0.576 -0.009 -3.792 1.00 1.00 C ATOM 176 CG PRO A 10 -0.364 1.159 -3.793 1.00 1.00 C ATOM 177 CD PRO A 10 0.490 2.415 -3.559 1.00 1.00 C ATOM 0 HA PRO A 10 2.779 0.052 -3.825 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.220 -0.801 -4.451 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.666 -0.440 -2.795 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.898 1.225 -4.741 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -1.116 1.051 -3.011 1.00 1.00 H new ATOM 0 HD2 PRO A 10 0.159 3.244 -4.185 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.427 2.752 -2.524 1.00 1.00 H new ATOM 185 N TYR A 11 1.012 0.390 -6.530 1.00 1.00 N ATOM 186 CA TYR A 11 1.061 0.183 -7.980 1.00 1.00 C ATOM 187 C TYR A 11 0.852 1.496 -8.728 1.00 1.00 C ATOM 188 O TYR A 11 0.707 1.505 -9.951 1.00 1.00 O ATOM 189 CB TYR A 11 -0.020 -0.816 -8.395 1.00 1.00 C ATOM 190 CG TYR A 11 0.203 -2.122 -7.668 1.00 1.00 C ATOM 191 CD1 TYR A 11 1.248 -2.970 -8.058 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.629 -2.484 -6.601 1.00 1.00 C ATOM 193 CE1 TYR A 11 1.458 -4.178 -7.379 1.00 1.00 C ATOM 194 CE2 TYR A 11 -0.418 -3.690 -5.923 1.00 1.00 C ATOM 195 CZ TYR A 11 0.626 -4.537 -6.313 1.00 1.00 C ATOM 196 OH TYR A 11 0.834 -5.727 -5.646 1.00 1.00 O ATOM 0 H TYR A 11 0.079 0.574 -6.161 1.00 1.00 H new ATOM 0 HA TYR A 11 2.046 -0.208 -8.236 1.00 1.00 H new ATOM 0 HB2 TYR A 11 -1.008 -0.419 -8.160 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.011 -0.976 -9.473 1.00 1.00 H new ATOM 0 HD1 TYR A 11 1.891 -2.693 -8.881 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.435 -1.831 -6.301 1.00 1.00 H new ATOM 0 HE1 TYR A 11 2.263 -4.832 -7.679 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.060 -3.967 -5.100 1.00 1.00 H new ATOM 0 HH TYR A 11 0.169 -5.822 -4.932 1.00 1.00 H new ATOM 206 N ILE A 12 0.836 2.605 -7.992 1.00 1.00 N ATOM 207 CA ILE A 12 0.644 3.914 -8.611 1.00 1.00 C ATOM 208 C ILE A 12 1.969 4.450 -9.141 1.00 1.00 C ATOM 209 O ILE A 12 2.945 4.571 -8.399 1.00 1.00 O ATOM 210 CB ILE A 12 0.062 4.893 -7.587 1.00 1.00 C ATOM 211 CG1 ILE A 12 -1.338 4.426 -7.179 1.00 1.00 C ATOM 212 CG2 ILE A 12 -0.027 6.290 -8.206 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.805 5.216 -5.955 1.00 1.00 C ATOM 0 H ILE A 12 0.952 2.625 -6.979 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.051 3.808 -9.444 1.00 1.00 H new ATOM 0 HB ILE A 12 0.707 4.927 -6.709 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -2.035 4.569 -8.005 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -1.325 3.360 -6.953 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.441 6.986 -7.476 1.00 1.00 H new ATOM 0 HG22 ILE A 12 0.969 6.622 -8.499 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.672 6.258 -9.084 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.802 4.883 -5.665 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -1.113 5.050 -5.129 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -1.834 6.278 -6.197 1.00 1.00 H new ATOM 225 N LEU A 13 1.997 4.764 -10.435 1.00 1.00 N ATOM 226 CA LEU A 13 3.205 5.284 -11.074 1.00 1.00 C ATOM 227 C LEU A 13 3.216 6.810 -11.048 1.00 1.00 C ATOM 228 O LEU A 13 2.179 7.395 -11.313 1.00 1.00 O ATOM 229 CB LEU A 13 3.275 4.786 -12.525 1.00 1.00 C ATOM 230 CG LEU A 13 2.007 5.226 -13.314 1.00 1.00 C ATOM 231 CD1 LEU A 13 2.314 6.460 -14.175 1.00 1.00 C ATOM 232 CD2 LEU A 13 1.542 4.090 -14.237 1.00 1.00 C ATOM 233 OXT LEU A 13 4.261 7.370 -10.759 1.00 1.00 O ATOM 0 H LEU A 13 1.198 4.668 -11.061 1.00 1.00 H new ATOM 0 HA LEU A 13 4.074 4.925 -10.523 1.00 1.00 H new ATOM 0 HB2 LEU A 13 4.168 5.182 -13.009 1.00 1.00 H new ATOM 0 HB3 LEU A 13 3.361 3.699 -12.539 1.00 1.00 H new ATOM 0 HG LEU A 13 1.225 5.466 -12.594 1.00 1.00 H new ATOM 0 HD11 LEU A 13 1.418 6.755 -14.720 1.00 1.00 H new ATOM 0 HD12 LEU A 13 2.635 7.281 -13.533 1.00 1.00 H new ATOM 0 HD13 LEU A 13 3.107 6.221 -14.883 1.00 1.00 H new ATOM 0 HD21 LEU A 13 0.655 4.407 -14.785 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.336 3.846 -14.942 1.00 1.00 H new ATOM 0 HD23 LEU A 13 1.305 3.210 -13.640 1.00 1.00 H new TER 245 LEU A 13