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+ -107:sc= 0.107 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.0235 F(o=-1.3!,f=-0.024) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -2.047 -5.752 7.524 1.00 1.00 N ATOM 2 CA GLU A 1 -0.882 -5.663 8.450 1.00 1.00 C ATOM 3 C GLU A 1 -0.889 -4.297 9.127 1.00 1.00 C ATOM 4 O GLU A 1 -1.492 -3.349 8.622 1.00 1.00 O ATOM 5 CB GLU A 1 0.410 -5.852 7.649 1.00 1.00 C ATOM 6 CG GLU A 1 1.603 -5.960 8.602 1.00 1.00 C ATOM 7 CD GLU A 1 2.874 -6.249 7.811 1.00 1.00 C ATOM 8 OE1 GLU A 1 2.755 -6.618 6.654 1.00 1.00 O ATOM 9 OE2 GLU A 1 3.947 -6.094 8.371 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.765 -6.385 7.930 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.456 -4.806 7.389 1.00 1.00 H new ATOM 0 H3 GLU A 1 -1.733 -6.127 6.606 1.00 1.00 H new ATOM 0 HA GLU A 1 -0.945 -6.439 9.212 1.00 1.00 H new ATOM 0 HB2 GLU A 1 0.340 -6.751 7.037 1.00 1.00 H new ATOM 0 HB3 GLU A 1 0.552 -5.013 6.968 1.00 1.00 H new ATOM 0 HG2 GLU A 1 1.716 -5.033 9.163 1.00 1.00 H new ATOM 0 HG3 GLU A 1 1.428 -6.753 9.329 1.00 1.00 H new ATOM 18 N LEU A 2 -0.217 -4.196 10.269 1.00 1.00 N ATOM 19 CA LEU A 2 -0.162 -2.934 10.996 1.00 1.00 C ATOM 20 C LEU A 2 0.615 -1.899 10.188 1.00 1.00 C ATOM 21 O LEU A 2 0.220 -0.735 10.106 1.00 1.00 O ATOM 22 CB LEU A 2 0.519 -3.138 12.353 1.00 1.00 C ATOM 23 CG LEU A 2 -0.362 -4.009 13.260 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.447 -4.420 14.495 1.00 1.00 C ATOM 25 CD2 LEU A 2 -1.624 -3.237 13.700 1.00 1.00 C ATOM 0 H LEU A 2 0.292 -4.964 10.707 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.180 -2.578 11.154 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.491 -3.612 12.213 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.700 -2.173 12.827 1.00 1.00 H new ATOM 0 HG LEU A 2 -0.676 -4.894 12.706 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.171 -5.039 15.145 1.00 1.00 H new ATOM 0 HD12 LEU A 2 1.325 -4.985 14.183 1.00 1.00 H new ATOM 0 HD13 LEU A 2 0.763 -3.528 15.036 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -2.234 -3.873 14.342 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -1.330 -2.342 14.249 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -2.200 -2.950 12.820 1.00 1.00 H new ATOM 37 N TYR A 3 1.717 -2.335 9.580 1.00 1.00 N ATOM 38 CA TYR A 3 2.540 -1.442 8.766 1.00 1.00 C ATOM 39 C TYR A 3 2.071 -1.472 7.315 1.00 1.00 C ATOM 40 O TYR A 3 2.305 -2.444 6.597 1.00 1.00 O ATOM 41 CB TYR A 3 4.005 -1.874 8.833 1.00 1.00 C ATOM 42 CG TYR A 3 4.507 -1.748 10.252 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.362 -2.817 11.144 1.00 1.00 C ATOM 44 CD2 TYR A 3 5.120 -0.562 10.674 1.00 1.00 C ATOM 45 CE1 TYR A 3 4.830 -2.701 12.459 1.00 1.00 C ATOM 46 CE2 TYR A 3 5.588 -0.447 11.989 1.00 1.00 C ATOM 47 CZ TYR A 3 5.443 -1.516 12.881 1.00 1.00 C ATOM 48 OH TYR A 3 5.905 -1.402 14.176 1.00 1.00 O ATOM 0 H TYR A 3 2.059 -3.294 9.635 1.00 1.00 H new ATOM 0 HA TYR A 3 2.443 -0.429 9.155 1.00 1.00 H new ATOM 0 HB2 TYR A 3 4.107 -2.904 8.491 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.608 -1.256 8.167 1.00 1.00 H new ATOM 0 HD1 TYR A 3 3.889 -3.732 10.818 1.00 1.00 H new ATOM 0 HD2 TYR A 3 5.232 0.263 9.986 1.00 1.00 H new ATOM 0 HE1 TYR A 3 4.718 -3.526 13.147 1.00 1.00 H new ATOM 0 HE2 TYR A 3 6.061 0.467 12.315 1.00 1.00 H new ATOM 0 HH TYR A 3 6.304 -0.516 14.304 1.00 1.00 H new ATOM 58 N GLU A 4 1.407 -0.402 6.887 1.00 1.00 N ATOM 59 CA GLU A 4 0.911 -0.320 5.517 1.00 1.00 C ATOM 60 C GLU A 4 2.026 0.109 4.568 1.00 1.00 C ATOM 61 O GLU A 4 2.652 1.150 4.760 1.00 1.00 O ATOM 62 CB GLU A 4 -0.241 0.683 5.439 1.00 1.00 C ATOM 63 CG GLU A 4 -1.444 0.141 6.212 1.00 1.00 C ATOM 64 CD GLU A 4 -2.576 1.163 6.203 1.00 1.00 C ATOM 65 OE1 GLU A 4 -2.409 2.196 5.576 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.594 0.898 6.822 1.00 1.00 O ATOM 0 H GLU A 4 1.201 0.414 7.464 1.00 1.00 H new ATOM 0 HA GLU A 4 0.555 -1.306 5.219 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.069 1.642 5.854 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.514 0.859 4.398 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.783 -0.793 5.764 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.155 -0.084 7.239 1.00 1.00 H new ATOM 73 N ASN A 5 2.268 -0.706 3.542 1.00 1.00 N ATOM 74 CA ASN A 5 3.312 -0.415 2.558 1.00 1.00 C ATOM 75 C ASN A 5 2.702 0.270 1.324 1.00 1.00 C ATOM 76 O ASN A 5 1.531 0.624 1.340 1.00 1.00 O ATOM 77 CB ASN A 5 4.027 -1.717 2.183 1.00 1.00 C ATOM 78 CG ASN A 5 4.805 -2.252 3.384 1.00 1.00 C ATOM 79 OD1 ASN A 5 5.160 -1.442 4.346 1.00 1.00 O flip ATOM 80 ND2 ASN A 5 5.100 -3.446 3.447 1.00 1.00 N flip ATOM 0 H ASN A 5 1.757 -1.572 3.370 1.00 1.00 H new ATOM 0 HA ASN A 5 4.044 0.271 2.985 1.00 1.00 H new ATOM 0 HB2 ASN A 5 3.300 -2.458 1.851 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.706 -1.541 1.349 1.00 1.00 H new ATOM 0 HD21 ASN A 5 4.824 -4.080 2.697 1.00 1.00 H new ATOM 0 HD22 ASN A 5 5.621 -3.801 4.249 1.00 1.00 H new ATOM 87 N LYS A 6 3.517 0.502 0.285 1.00 1.00 N ATOM 88 CA LYS A 6 3.065 1.207 -0.934 1.00 1.00 C ATOM 89 C LYS A 6 2.670 0.302 -2.135 1.00 1.00 C ATOM 90 O LYS A 6 2.027 0.788 -3.062 1.00 1.00 O ATOM 91 CB LYS A 6 4.181 2.145 -1.381 1.00 1.00 C ATOM 92 CG LYS A 6 4.802 2.815 -0.147 1.00 1.00 C ATOM 93 CD LYS A 6 5.477 4.121 -0.553 1.00 1.00 C ATOM 94 CE LYS A 6 6.637 3.828 -1.504 1.00 1.00 C ATOM 95 NZ LYS A 6 7.398 5.083 -1.766 1.00 1.00 N ATOM 0 H LYS A 6 4.495 0.213 0.260 1.00 1.00 H new ATOM 0 HA LYS A 6 2.149 1.726 -0.652 1.00 1.00 H new ATOM 0 HB2 LYS A 6 4.942 1.589 -1.929 1.00 1.00 H new ATOM 0 HB3 LYS A 6 3.787 2.901 -2.060 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.031 3.010 0.599 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.530 2.147 0.314 1.00 1.00 H new ATOM 0 HD2 LYS A 6 4.755 4.779 -1.036 1.00 1.00 H new ATOM 0 HD3 LYS A 6 5.842 4.643 0.331 1.00 1.00 H new ATOM 0 HE2 LYS A 6 7.295 3.076 -1.070 1.00 1.00 H new ATOM 0 HE3 LYS A 6 6.258 3.418 -2.440 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 8.187 4.882 -2.413 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 6.767 5.788 -2.198 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 7.772 5.456 -0.870 1.00 1.00 H new ATOM 109 N PRO A 7 3.034 -0.961 -2.162 1.00 1.00 N ATOM 110 CA PRO A 7 2.708 -1.889 -3.278 1.00 1.00 C ATOM 111 C PRO A 7 1.385 -2.581 -3.030 1.00 1.00 C ATOM 112 O PRO A 7 0.890 -3.346 -3.859 1.00 1.00 O ATOM 113 CB PRO A 7 3.854 -2.868 -3.240 1.00 1.00 C ATOM 114 CG PRO A 7 4.155 -3.010 -1.784 1.00 1.00 C ATOM 115 CD PRO A 7 3.771 -1.663 -1.138 1.00 1.00 C ATOM 0 HA PRO A 7 2.600 -1.393 -4.243 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.578 -3.824 -3.686 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.717 -2.495 -3.792 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.585 -3.829 -1.346 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.210 -3.233 -1.623 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.164 -1.811 -0.245 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.656 -1.104 -0.833 1.00 1.00 H new ATOM 123 N ARG A 8 0.790 -2.231 -1.896 1.00 1.00 N ATOM 124 CA ARG A 8 -0.520 -2.730 -1.525 1.00 1.00 C ATOM 125 C ARG A 8 -1.514 -1.626 -1.836 1.00 1.00 C ATOM 126 O ARG A 8 -2.619 -1.873 -2.321 1.00 1.00 O ATOM 127 CB ARG A 8 -0.553 -3.100 -0.032 1.00 1.00 C ATOM 128 CG ARG A 8 -0.341 -1.855 0.836 1.00 1.00 C ATOM 129 CD ARG A 8 -0.337 -2.266 2.310 1.00 1.00 C ATOM 130 NE ARG A 8 0.823 -3.100 2.601 1.00 1.00 N ATOM 131 CZ ARG A 8 0.916 -3.763 3.748 1.00 1.00 C ATOM 132 NH1 ARG A 8 -0.048 -3.682 4.625 1.00 1.00 N ATOM 133 NH2 ARG A 8 1.964 -4.500 3.997 1.00 1.00 N ATOM 0 H ARG A 8 1.203 -1.596 -1.213 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.767 -3.635 -2.080 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.509 -3.562 0.213 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.221 -3.836 0.183 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.602 -1.373 0.578 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.132 -1.128 0.651 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -0.322 -1.378 2.942 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -1.252 -2.809 2.545 1.00 1.00 H new ATOM 0 HE ARG A 8 1.573 -3.175 1.914 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.870 -3.111 4.428 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.021 -4.190 5.507 1.00 1.00 H new ATOM 0 HH21 ARG A 8 2.715 -4.568 3.310 1.00 1.00 H new ATOM 0 HH22 ARG A 8 2.032 -5.008 4.879 1.00 1.00 H new ATOM 147 N ARG A 9 -1.077 -0.387 -1.576 1.00 1.00 N ATOM 148 CA ARG A 9 -1.879 0.803 -1.843 1.00 1.00 C ATOM 149 C ARG A 9 -1.163 1.783 -2.792 1.00 1.00 C ATOM 150 O ARG A 9 -1.189 2.993 -2.570 1.00 1.00 O ATOM 151 CB ARG A 9 -2.180 1.490 -0.519 1.00 1.00 C ATOM 152 CG ARG A 9 -0.872 1.983 0.113 1.00 1.00 C ATOM 153 CD ARG A 9 -1.039 2.149 1.630 1.00 1.00 C ATOM 154 NE ARG A 9 -1.930 3.271 1.921 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.243 3.103 2.079 1.00 1.00 C ATOM 156 NH1 ARG A 9 -3.773 1.913 1.991 1.00 1.00 N ATOM 157 NH2 ARG A 9 -4.003 4.134 2.330 1.00 1.00 N ATOM 0 H ARG A 9 -0.160 -0.187 -1.176 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.801 0.495 -2.337 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -2.858 2.329 -0.679 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.683 0.797 0.156 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -0.070 1.274 -0.095 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.581 2.934 -0.333 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -1.443 1.233 2.061 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -0.067 2.317 2.094 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.536 4.208 2.005 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -3.182 1.104 1.800 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -4.778 1.792 2.113 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -3.592 5.064 2.405 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -5.008 4.009 2.451 1.00 1.00 H new ATOM 171 N PRO A 10 -0.516 1.297 -3.820 1.00 1.00 N ATOM 172 CA PRO A 10 0.234 2.151 -4.785 1.00 1.00 C ATOM 173 C PRO A 10 -0.687 3.097 -5.560 1.00 1.00 C ATOM 174 O PRO A 10 -1.888 2.853 -5.679 1.00 1.00 O ATOM 175 CB PRO A 10 0.945 1.142 -5.711 1.00 1.00 C ATOM 176 CG PRO A 10 0.170 -0.128 -5.575 1.00 1.00 C ATOM 177 CD PRO A 10 -0.429 -0.116 -4.170 1.00 1.00 C ATOM 0 HA PRO A 10 0.937 2.816 -4.284 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.951 1.491 -6.744 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.985 1.002 -5.416 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.613 -0.189 -6.331 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.816 -0.995 -5.715 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.410 -0.590 -4.153 1.00 1.00 H new ATOM 0 HD3 PRO A 10 0.200 -0.661 -3.466 1.00 1.00 H new ATOM 185 N TYR A 11 -0.112 4.186 -6.062 1.00 1.00 N ATOM 186 CA TYR A 11 -0.875 5.190 -6.803 1.00 1.00 C ATOM 187 C TYR A 11 -1.626 4.585 -7.990 1.00 1.00 C ATOM 188 O TYR A 11 -2.282 5.306 -8.742 1.00 1.00 O ATOM 189 CB TYR A 11 0.066 6.287 -7.305 1.00 1.00 C ATOM 190 CG TYR A 11 -0.735 7.348 -8.023 1.00 1.00 C ATOM 191 CD1 TYR A 11 -1.471 8.281 -7.285 1.00 1.00 C ATOM 192 CD2 TYR A 11 -0.739 7.400 -9.423 1.00 1.00 C ATOM 193 CE1 TYR A 11 -2.211 9.269 -7.946 1.00 1.00 C ATOM 194 CE2 TYR A 11 -1.482 8.386 -10.083 1.00 1.00 C ATOM 195 CZ TYR A 11 -2.217 9.321 -9.344 1.00 1.00 C ATOM 196 OH TYR A 11 -2.945 10.297 -9.993 1.00 1.00 O ATOM 0 H TYR A 11 0.882 4.397 -5.970 1.00 1.00 H new ATOM 0 HA TYR A 11 -1.614 5.608 -6.119 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.606 6.729 -6.468 1.00 1.00 H new ATOM 0 HB3 TYR A 11 0.812 5.862 -7.977 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.468 8.239 -6.206 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -0.170 6.680 -9.992 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.777 9.991 -7.376 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -1.488 8.425 -11.162 1.00 1.00 H new ATOM 0 HH TYR A 11 -2.841 10.193 -10.962 1.00 1.00 H new ATOM 206 N ILE A 12 -1.541 3.269 -8.162 1.00 1.00 N ATOM 207 CA ILE A 12 -2.236 2.619 -9.269 1.00 1.00 C ATOM 208 C ILE A 12 -3.743 2.812 -9.119 1.00 1.00 C ATOM 209 O ILE A 12 -4.487 2.781 -10.099 1.00 1.00 O ATOM 210 CB ILE A 12 -1.903 1.122 -9.304 1.00 1.00 C ATOM 211 CG1 ILE A 12 -2.408 0.513 -10.615 1.00 1.00 C ATOM 212 CG2 ILE A 12 -2.579 0.412 -8.128 1.00 1.00 C ATOM 213 CD1 ILE A 12 -1.867 -0.910 -10.755 1.00 1.00 C ATOM 0 H ILE A 12 -1.008 2.641 -7.561 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.906 3.072 -10.204 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.823 0.997 -9.233 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -3.498 0.502 -10.628 1.00 1.00 H new ATOM 0 HG13 ILE A 12 -2.085 1.121 -11.460 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -2.339 -0.651 -8.158 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.221 0.839 -7.191 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -3.659 0.542 -8.197 1.00 1.00 H new ATOM 0 HD11 ILE A 12 -2.225 -1.345 -11.688 1.00 1.00 H new ATOM 0 HD12 ILE A 12 -0.777 -0.886 -10.761 1.00 1.00 H new ATOM 0 HD13 ILE A 12 -2.212 -1.515 -9.916 1.00 1.00 H new ATOM 225 N LEU A 13 -4.177 3.006 -7.878 1.00 1.00 N ATOM 226 CA LEU A 13 -5.592 3.199 -7.586 1.00 1.00 C ATOM 227 C LEU A 13 -6.019 4.619 -7.944 1.00 1.00 C ATOM 228 O LEU A 13 -7.204 4.828 -8.147 1.00 1.00 O ATOM 229 CB LEU A 13 -5.844 2.959 -6.096 1.00 1.00 C ATOM 230 CG LEU A 13 -5.384 1.549 -5.702 1.00 1.00 C ATOM 231 CD1 LEU A 13 -5.522 1.386 -4.185 1.00 1.00 C ATOM 232 CD2 LEU A 13 -6.246 0.491 -6.414 1.00 1.00 C ATOM 233 OXT LEU A 13 -5.153 5.478 -8.010 1.00 1.00 O ATOM 0 H LEU A 13 -3.569 3.034 -7.059 1.00 1.00 H new ATOM 0 HA LEU A 13 -6.172 2.492 -8.180 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.309 3.702 -5.505 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.905 3.079 -5.875 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.344 1.412 -5.999 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -5.197 0.387 -3.895 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -4.903 2.129 -3.681 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.564 1.527 -3.897 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -5.910 -0.505 -6.127 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -7.290 0.619 -6.127 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -6.149 0.609 -7.493 1.00 1.00 H new TER 245 LEU A 13