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+ -169:sc= 0 (180deg=-0.147) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.192 K(o=-0.19,f=-4.3!) USER MOD Single : A 6 LYS NZ :NH3+ -150:sc= -0.275 (180deg=-1.28!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -4.672 -9.453 8.721 1.00 1.00 N ATOM 2 CA GLU A 1 -3.866 -10.189 7.705 1.00 1.00 C ATOM 3 C GLU A 1 -3.667 -9.307 6.478 1.00 1.00 C ATOM 4 O GLU A 1 -2.579 -9.258 5.904 1.00 1.00 O ATOM 5 CB GLU A 1 -4.597 -11.479 7.312 1.00 1.00 C ATOM 6 CG GLU A 1 -3.610 -12.465 6.677 1.00 1.00 C ATOM 7 CD GLU A 1 -3.083 -11.908 5.359 1.00 1.00 C ATOM 8 OE1 GLU A 1 -3.829 -11.212 4.689 1.00 1.00 O ATOM 9 OE2 GLU A 1 -1.941 -12.190 5.036 1.00 1.00 O ATOM 0 H1 GLU A 1 -4.652 -9.972 9.622 1.00 1.00 H new ATOM 0 H2 GLU A 1 -4.272 -8.503 8.859 1.00 1.00 H new ATOM 0 H3 GLU A 1 -5.655 -9.371 8.391 1.00 1.00 H new ATOM 0 HA GLU A 1 -2.892 -10.443 8.123 1.00 1.00 H new ATOM 0 HB2 GLU A 1 -5.058 -11.928 8.191 1.00 1.00 H new ATOM 0 HB3 GLU A 1 -5.400 -11.253 6.611 1.00 1.00 H new ATOM 0 HG2 GLU A 1 -2.780 -12.651 7.359 1.00 1.00 H new ATOM 0 HG3 GLU A 1 -4.101 -13.423 6.505 1.00 1.00 H new ATOM 18 N LEU A 2 -4.729 -8.618 6.080 1.00 1.00 N ATOM 19 CA LEU A 2 -4.673 -7.744 4.914 1.00 1.00 C ATOM 20 C LEU A 2 -3.971 -6.435 5.258 1.00 1.00 C ATOM 21 O LEU A 2 -4.261 -5.813 6.280 1.00 1.00 O ATOM 22 CB LEU A 2 -6.096 -7.448 4.440 1.00 1.00 C ATOM 23 CG LEU A 2 -6.829 -8.761 4.142 1.00 1.00 C ATOM 24 CD1 LEU A 2 -8.295 -8.452 3.827 1.00 1.00 C ATOM 25 CD2 LEU A 2 -6.181 -9.472 2.940 1.00 1.00 C ATOM 0 H LEU A 2 -5.636 -8.647 6.545 1.00 1.00 H new ATOM 0 HA LEU A 2 -4.111 -8.244 4.125 1.00 1.00 H new ATOM 0 HB2 LEU A 2 -6.634 -6.886 5.204 1.00 1.00 H new ATOM 0 HB3 LEU A 2 -6.069 -6.825 3.546 1.00 1.00 H new ATOM 0 HG LEU A 2 -6.765 -9.416 5.011 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -8.825 -9.380 3.614 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -8.755 -7.960 4.684 1.00 1.00 H new ATOM 0 HD13 LEU A 2 -8.350 -7.795 2.959 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -6.711 -10.403 2.739 1.00 1.00 H new ATOM 0 HD22 LEU A 2 -6.235 -8.827 2.063 1.00 1.00 H new ATOM 0 HD23 LEU A 2 -5.137 -9.690 3.166 1.00 1.00 H new ATOM 37 N TYR A 3 -3.048 -6.017 4.397 1.00 1.00 N ATOM 38 CA TYR A 3 -2.315 -4.775 4.625 1.00 1.00 C ATOM 39 C TYR A 3 -3.150 -3.574 4.196 1.00 1.00 C ATOM 40 O TYR A 3 -2.948 -3.017 3.116 1.00 1.00 O ATOM 41 CB TYR A 3 -1.000 -4.792 3.843 1.00 1.00 C ATOM 42 CG TYR A 3 -0.128 -5.915 4.354 1.00 1.00 C ATOM 43 CD1 TYR A 3 0.622 -5.740 5.522 1.00 1.00 C ATOM 44 CD2 TYR A 3 -0.072 -7.131 3.661 1.00 1.00 C ATOM 45 CE1 TYR A 3 1.428 -6.781 5.999 1.00 1.00 C ATOM 46 CE2 TYR A 3 0.732 -8.172 4.138 1.00 1.00 C ATOM 47 CZ TYR A 3 1.481 -7.998 5.308 1.00 1.00 C ATOM 48 OH TYR A 3 2.273 -9.024 5.779 1.00 1.00 O ATOM 0 H TYR A 3 -2.791 -6.513 3.544 1.00 1.00 H new ATOM 0 HA TYR A 3 -2.101 -4.692 5.691 1.00 1.00 H new ATOM 0 HB2 TYR A 3 -1.198 -4.925 2.779 1.00 1.00 H new ATOM 0 HB3 TYR A 3 -0.485 -3.838 3.954 1.00 1.00 H new ATOM 0 HD1 TYR A 3 0.579 -4.802 6.056 1.00 1.00 H new ATOM 0 HD2 TYR A 3 -0.650 -7.265 2.758 1.00 1.00 H new ATOM 0 HE1 TYR A 3 2.009 -6.645 6.900 1.00 1.00 H new ATOM 0 HE2 TYR A 3 0.775 -9.110 3.604 1.00 1.00 H new ATOM 0 HH TYR A 3 2.194 -9.798 5.183 1.00 1.00 H new ATOM 58 N GLU A 4 -4.085 -3.175 5.052 1.00 1.00 N ATOM 59 CA GLU A 4 -4.942 -2.034 4.757 1.00 1.00 C ATOM 60 C GLU A 4 -4.127 -0.746 4.715 1.00 1.00 C ATOM 61 O GLU A 4 -4.368 0.126 3.881 1.00 1.00 O ATOM 62 CB GLU A 4 -6.040 -1.918 5.817 1.00 1.00 C ATOM 63 CG GLU A 4 -7.007 -3.096 5.678 1.00 1.00 C ATOM 64 CD GLU A 4 -8.069 -3.035 6.770 1.00 1.00 C ATOM 65 OE1 GLU A 4 -8.071 -2.069 7.514 1.00 1.00 O ATOM 66 OE2 GLU A 4 -8.869 -3.953 6.842 1.00 1.00 O ATOM 0 H GLU A 4 -4.268 -3.622 5.950 1.00 1.00 H new ATOM 0 HA GLU A 4 -5.399 -2.189 3.779 1.00 1.00 H new ATOM 0 HB2 GLU A 4 -5.599 -1.911 6.814 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -6.577 -0.977 5.699 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -7.482 -3.073 4.697 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -6.459 -4.036 5.745 1.00 1.00 H new ATOM 73 N ASN A 5 -3.156 -0.636 5.616 1.00 1.00 N ATOM 74 CA ASN A 5 -2.308 0.548 5.670 1.00 1.00 C ATOM 75 C ASN A 5 -1.393 0.606 4.452 1.00 1.00 C ATOM 76 O ASN A 5 -0.832 -0.409 4.037 1.00 1.00 O ATOM 77 CB ASN A 5 -1.458 0.529 6.941 1.00 1.00 C ATOM 78 CG ASN A 5 -0.464 -0.625 6.891 1.00 1.00 C ATOM 79 OD1 ASN A 5 -0.830 -1.749 6.542 1.00 1.00 O ATOM 80 ND2 ASN A 5 0.781 -0.413 7.217 1.00 1.00 N ATOM 0 H ASN A 5 -2.938 -1.347 6.314 1.00 1.00 H new ATOM 0 HA ASN A 5 -2.951 1.428 5.675 1.00 1.00 H new ATOM 0 HB2 ASN A 5 -0.925 1.474 7.045 1.00 1.00 H new ATOM 0 HB3 ASN A 5 -2.101 0.428 7.816 1.00 1.00 H new ATOM 0 HD21 ASN A 5 1.454 -1.178 7.183 1.00 1.00 H new ATOM 0 HD22 ASN A 5 1.081 0.518 7.505 1.00 1.00 H new ATOM 87 N LYS A 6 -1.242 1.799 3.886 1.00 1.00 N ATOM 88 CA LYS A 6 -0.384 1.974 2.718 1.00 1.00 C ATOM 89 C LYS A 6 1.083 1.980 3.139 1.00 1.00 C ATOM 90 O LYS A 6 1.400 2.365 4.264 1.00 1.00 O ATOM 91 CB LYS A 6 -0.702 3.309 2.033 1.00 1.00 C ATOM 92 CG LYS A 6 -2.038 3.209 1.278 1.00 1.00 C ATOM 93 CD LYS A 6 -2.617 4.616 1.034 1.00 1.00 C ATOM 94 CE LYS A 6 -3.450 5.065 2.240 1.00 1.00 C ATOM 95 NZ LYS A 6 -4.572 4.108 2.453 1.00 1.00 N ATOM 0 H LYS A 6 -1.697 2.651 4.212 1.00 1.00 H new ATOM 0 HA LYS A 6 -0.566 1.149 2.030 1.00 1.00 H new ATOM 0 HB2 LYS A 6 -0.754 4.105 2.776 1.00 1.00 H new ATOM 0 HB3 LYS A 6 0.098 3.571 1.340 1.00 1.00 H new ATOM 0 HG2 LYS A 6 -1.889 2.699 0.326 1.00 1.00 H new ATOM 0 HG3 LYS A 6 -2.745 2.611 1.853 1.00 1.00 H new ATOM 0 HD2 LYS A 6 -1.807 5.324 0.859 1.00 1.00 H new ATOM 0 HD3 LYS A 6 -3.236 4.611 0.137 1.00 1.00 H new ATOM 0 HE2 LYS A 6 -2.824 5.112 3.131 1.00 1.00 H new ATOM 0 HE3 LYS A 6 -3.841 6.069 2.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 -5.381 4.609 2.872 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 -4.855 3.696 1.541 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 -4.264 3.350 3.095 1.00 1.00 H new ATOM 109 N PRO A 7 1.989 1.608 2.267 1.00 1.00 N ATOM 110 CA PRO A 7 3.438 1.624 2.576 1.00 1.00 C ATOM 111 C PRO A 7 3.991 2.996 2.213 1.00 1.00 C ATOM 112 O PRO A 7 3.429 4.014 2.618 1.00 1.00 O ATOM 113 CB PRO A 7 3.962 0.535 1.650 1.00 1.00 C ATOM 114 CG PRO A 7 3.188 0.780 0.406 1.00 1.00 C ATOM 115 CD PRO A 7 1.767 1.125 0.883 1.00 1.00 C ATOM 0 HA PRO A 7 3.705 1.451 3.618 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.036 0.623 1.485 1.00 1.00 H new ATOM 0 HB3 PRO A 7 3.782 -0.462 2.052 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.619 1.597 -0.173 1.00 1.00 H new ATOM 0 HG3 PRO A 7 3.186 -0.100 -0.237 1.00 1.00 H new ATOM 0 HD2 PRO A 7 1.306 1.889 0.258 1.00 1.00 H new ATOM 0 HD3 PRO A 7 1.111 0.255 0.859 1.00 1.00 H new ATOM 123 N ARG A 8 5.042 3.042 1.401 1.00 1.00 N ATOM 124 CA ARG A 8 5.570 4.323 0.962 1.00 1.00 C ATOM 125 C ARG A 8 4.752 4.780 -0.236 1.00 1.00 C ATOM 126 O ARG A 8 3.617 5.235 -0.086 1.00 1.00 O ATOM 127 CB ARG A 8 7.057 4.206 0.606 1.00 1.00 C ATOM 128 CG ARG A 8 7.611 5.584 0.234 1.00 1.00 C ATOM 129 CD ARG A 8 9.109 5.475 -0.056 1.00 1.00 C ATOM 130 NE ARG A 8 9.830 5.141 1.166 1.00 1.00 N ATOM 131 CZ ARG A 8 11.151 4.986 1.166 1.00 1.00 C ATOM 132 NH1 ARG A 8 11.825 5.121 0.057 1.00 1.00 N ATOM 133 NH2 ARG A 8 11.772 4.695 2.275 1.00 1.00 N ATOM 0 H ARG A 8 5.534 2.224 1.041 1.00 1.00 H new ATOM 0 HA ARG A 8 5.493 5.057 1.764 1.00 1.00 H new ATOM 0 HB2 ARG A 8 7.611 3.797 1.451 1.00 1.00 H new ATOM 0 HB3 ARG A 8 7.188 3.514 -0.226 1.00 1.00 H new ATOM 0 HG2 ARG A 8 7.089 5.973 -0.640 1.00 1.00 H new ATOM 0 HG3 ARG A 8 7.438 6.288 1.048 1.00 1.00 H new ATOM 0 HD2 ARG A 8 9.287 4.711 -0.813 1.00 1.00 H new ATOM 0 HD3 ARG A 8 9.479 6.417 -0.461 1.00 1.00 H new ATOM 0 HE ARG A 8 9.312 5.024 2.037 1.00 1.00 H new ATOM 0 HH11 ARG A 8 11.339 5.346 -0.811 1.00 1.00 H new ATOM 0 HH12 ARG A 8 12.838 5.002 0.058 1.00 1.00 H new ATOM 0 HH21 ARG A 8 11.245 4.586 3.141 1.00 1.00 H new ATOM 0 HH22 ARG A 8 12.785 4.576 2.276 1.00 1.00 H new ATOM 147 N ARG A 9 5.306 4.606 -1.432 1.00 1.00 N ATOM 148 CA ARG A 9 4.592 4.948 -2.657 1.00 1.00 C ATOM 149 C ARG A 9 3.972 3.663 -3.215 1.00 1.00 C ATOM 150 O ARG A 9 4.706 2.746 -3.585 1.00 1.00 O ATOM 151 CB ARG A 9 5.542 5.570 -3.692 1.00 1.00 C ATOM 152 CG ARG A 9 6.774 4.677 -3.913 1.00 1.00 C ATOM 153 CD ARG A 9 7.898 5.493 -4.563 1.00 1.00 C ATOM 154 NE ARG A 9 8.209 6.667 -3.754 1.00 1.00 N ATOM 155 CZ ARG A 9 9.324 7.363 -3.946 1.00 1.00 C ATOM 156 NH1 ARG A 9 10.182 6.989 -4.856 1.00 1.00 N ATOM 157 NH2 ARG A 9 9.564 8.418 -3.216 1.00 1.00 N ATOM 0 H ARG A 9 6.243 4.232 -1.579 1.00 1.00 H new ATOM 0 HA ARG A 9 3.818 5.684 -2.439 1.00 1.00 H new ATOM 0 HB2 ARG A 9 5.016 5.711 -4.636 1.00 1.00 H new ATOM 0 HB3 ARG A 9 5.859 6.557 -3.354 1.00 1.00 H new ATOM 0 HG2 ARG A 9 7.113 4.268 -2.961 1.00 1.00 H new ATOM 0 HG3 ARG A 9 6.512 3.831 -4.549 1.00 1.00 H new ATOM 0 HD2 ARG A 9 8.788 4.874 -4.674 1.00 1.00 H new ATOM 0 HD3 ARG A 9 7.599 5.803 -5.564 1.00 1.00 H new ATOM 0 HE ARG A 9 7.557 6.959 -3.026 1.00 1.00 H new ATOM 0 HH11 ARG A 9 9.997 6.161 -5.422 1.00 1.00 H new ATOM 0 HH12 ARG A 9 11.037 7.525 -5.001 1.00 1.00 H new ATOM 0 HH21 ARG A 9 8.896 8.706 -2.501 1.00 1.00 H new ATOM 0 HH22 ARG A 9 10.419 8.955 -3.361 1.00 1.00 H new ATOM 171 N PRO A 10 2.663 3.529 -3.258 1.00 1.00 N ATOM 172 CA PRO A 10 2.038 2.274 -3.759 1.00 1.00 C ATOM 173 C PRO A 10 2.146 2.145 -5.278 1.00 1.00 C ATOM 174 O PRO A 10 2.794 2.960 -5.936 1.00 1.00 O ATOM 175 CB PRO A 10 0.577 2.389 -3.304 1.00 1.00 C ATOM 176 CG PRO A 10 0.311 3.859 -3.238 1.00 1.00 C ATOM 177 CD PRO A 10 1.642 4.522 -2.857 1.00 1.00 C ATOM 0 HA PRO A 10 2.532 1.382 -3.373 1.00 1.00 H new ATOM 0 HB2 PRO A 10 -0.096 1.897 -4.006 1.00 1.00 H new ATOM 0 HB3 PRO A 10 0.427 1.916 -2.334 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -0.049 4.232 -4.197 1.00 1.00 H new ATOM 0 HG3 PRO A 10 -0.459 4.082 -2.500 1.00 1.00 H new ATOM 0 HD2 PRO A 10 1.780 5.469 -3.378 1.00 1.00 H new ATOM 0 HD3 PRO A 10 1.690 4.736 -1.789 1.00 1.00 H new ATOM 185 N TYR A 11 1.505 1.118 -5.824 1.00 1.00 N ATOM 186 CA TYR A 11 1.531 0.889 -7.265 1.00 1.00 C ATOM 187 C TYR A 11 0.662 1.916 -7.985 1.00 1.00 C ATOM 188 O TYR A 11 -0.367 1.581 -8.567 1.00 1.00 O ATOM 189 CB TYR A 11 1.054 -0.537 -7.585 1.00 1.00 C ATOM 190 CG TYR A 11 -0.349 -0.757 -7.061 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.553 -1.016 -5.698 1.00 1.00 C ATOM 192 CD2 TYR A 11 -1.446 -0.709 -7.933 1.00 1.00 C ATOM 193 CE1 TYR A 11 -1.849 -1.221 -5.209 1.00 1.00 C ATOM 194 CE2 TYR A 11 -2.741 -0.914 -7.441 1.00 1.00 C ATOM 195 CZ TYR A 11 -2.943 -1.169 -6.081 1.00 1.00 C ATOM 196 OH TYR A 11 -4.219 -1.373 -5.596 1.00 1.00 O ATOM 0 H TYR A 11 0.964 0.434 -5.295 1.00 1.00 H new ATOM 0 HA TYR A 11 2.557 1.001 -7.616 1.00 1.00 H new ATOM 0 HB2 TYR A 11 1.076 -0.701 -8.662 1.00 1.00 H new ATOM 0 HB3 TYR A 11 1.733 -1.263 -7.138 1.00 1.00 H new ATOM 0 HD1 TYR A 11 0.290 -1.057 -5.025 1.00 1.00 H new ATOM 0 HD2 TYR A 11 -1.292 -0.514 -8.984 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -2.005 -1.419 -4.159 1.00 1.00 H new ATOM 0 HE2 TYR A 11 -3.585 -0.875 -8.113 1.00 1.00 H new ATOM 0 HH TYR A 11 -4.863 -1.302 -6.331 1.00 1.00 H new ATOM 206 N ILE A 12 1.084 3.175 -7.939 1.00 1.00 N ATOM 207 CA ILE A 12 0.339 4.245 -8.591 1.00 1.00 C ATOM 208 C ILE A 12 0.319 4.035 -10.103 1.00 1.00 C ATOM 209 O ILE A 12 -0.720 4.185 -10.746 1.00 1.00 O ATOM 210 CB ILE A 12 0.974 5.597 -8.255 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.772 5.894 -6.768 1.00 1.00 C ATOM 212 CG2 ILE A 12 0.316 6.702 -9.085 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.656 7.071 -6.353 1.00 1.00 C ATOM 0 H ILE A 12 1.932 3.478 -7.460 1.00 1.00 H new ATOM 0 HA ILE A 12 -0.688 4.232 -8.227 1.00 1.00 H new ATOM 0 HB ILE A 12 2.039 5.561 -8.484 1.00 1.00 H new ATOM 0 HG12 ILE A 12 -0.275 6.126 -6.573 1.00 1.00 H new ATOM 0 HG13 ILE A 12 1.019 5.014 -6.175 1.00 1.00 H new ATOM 0 HG21 ILE A 12 0.773 7.661 -8.841 1.00 1.00 H new ATOM 0 HG22 ILE A 12 0.456 6.493 -10.146 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -0.750 6.740 -8.860 1.00 1.00 H new ATOM 0 HD11 ILE A 12 1.510 7.280 -5.293 1.00 1.00 H new ATOM 0 HD12 ILE A 12 2.702 6.822 -6.533 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.387 7.951 -6.937 1.00 1.00 H new ATOM 225 N LEU A 13 1.472 3.684 -10.664 1.00 1.00 N ATOM 226 CA LEU A 13 1.573 3.456 -12.101 1.00 1.00 C ATOM 227 C LEU A 13 0.972 4.628 -12.870 1.00 1.00 C ATOM 228 O LEU A 13 1.465 5.732 -12.712 1.00 1.00 O ATOM 229 CB LEU A 13 0.833 2.171 -12.482 1.00 1.00 C ATOM 230 CG LEU A 13 1.426 0.975 -11.728 1.00 1.00 C ATOM 231 CD1 LEU A 13 0.597 -0.273 -12.047 1.00 1.00 C ATOM 232 CD2 LEU A 13 2.888 0.749 -12.157 1.00 1.00 C ATOM 233 OXT LEU A 13 0.025 4.402 -13.607 1.00 1.00 O ATOM 0 H LEU A 13 2.343 3.552 -10.150 1.00 1.00 H new ATOM 0 HA LEU A 13 2.628 3.361 -12.360 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -0.227 2.270 -12.246 1.00 1.00 H new ATOM 0 HB3 LEU A 13 0.907 2.005 -13.557 1.00 1.00 H new ATOM 0 HG LEU A 13 1.403 1.174 -10.656 1.00 1.00 H new ATOM 0 HD11 LEU A 13 1.010 -1.130 -11.515 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -0.435 -0.115 -11.733 1.00 1.00 H new ATOM 0 HD13 LEU A 13 0.625 -0.464 -13.120 1.00 1.00 H new ATOM 0 HD21 LEU A 13 3.299 -0.103 -11.615 1.00 1.00 H new ATOM 0 HD22 LEU A 13 2.926 0.550 -13.228 1.00 1.00 H new ATOM 0 HD23 LEU A 13 3.475 1.639 -11.932 1.00 1.00 H new TER 245 LEU A 13