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+ -105:sc= 0.0244 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= -0.977! X(o=-0.98!,f=-0.79) USER MOD Single : A 6 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.114) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.820 -6.103 7.992 1.00 1.00 N ATOM 2 CA GLU A 1 -0.523 -5.563 8.490 1.00 1.00 C ATOM 3 C GLU A 1 -0.754 -4.199 9.124 1.00 1.00 C ATOM 4 O GLU A 1 -1.540 -3.396 8.622 1.00 1.00 O ATOM 5 CB GLU A 1 0.456 -5.431 7.321 1.00 1.00 C ATOM 6 CG GLU A 1 1.821 -4.980 7.844 1.00 1.00 C ATOM 7 CD GLU A 1 2.816 -4.890 6.692 1.00 1.00 C ATOM 8 OE1 GLU A 1 2.521 -5.424 5.637 1.00 1.00 O ATOM 9 OE2 GLU A 1 3.861 -4.288 6.884 1.00 1.00 O ATOM 0 H1 GLU A 1 -2.153 -6.852 8.632 1.00 1.00 H new ATOM 0 H2 GLU A 1 -2.524 -5.339 7.958 1.00 1.00 H new ATOM 0 H3 GLU A 1 -1.689 -6.496 7.038 1.00 1.00 H new ATOM 0 HA GLU A 1 -0.105 -6.241 9.234 1.00 1.00 H new ATOM 0 HB2 GLU A 1 0.551 -6.385 6.803 1.00 1.00 H new ATOM 0 HB3 GLU A 1 0.077 -4.711 6.596 1.00 1.00 H new ATOM 0 HG2 GLU A 1 1.730 -4.010 8.334 1.00 1.00 H new ATOM 0 HG3 GLU A 1 2.183 -5.683 8.594 1.00 1.00 H new ATOM 18 N LEU A 2 -0.062 -3.939 10.228 1.00 1.00 N ATOM 19 CA LEU A 2 -0.202 -2.664 10.914 1.00 1.00 C ATOM 20 C LEU A 2 0.348 -1.544 10.038 1.00 1.00 C ATOM 21 O LEU A 2 -0.250 -0.475 9.928 1.00 1.00 O ATOM 22 CB LEU A 2 0.555 -2.694 12.245 1.00 1.00 C ATOM 23 CG LEU A 2 -0.168 -3.611 13.245 1.00 1.00 C ATOM 24 CD1 LEU A 2 0.010 -5.085 12.848 1.00 1.00 C ATOM 25 CD2 LEU A 2 0.415 -3.384 14.642 1.00 1.00 C ATOM 0 H LEU A 2 0.594 -4.588 10.662 1.00 1.00 H new ATOM 0 HA LEU A 2 -1.259 -2.485 11.111 1.00 1.00 H new ATOM 0 HB2 LEU A 2 1.573 -3.049 12.085 1.00 1.00 H new ATOM 0 HB3 LEU A 2 0.629 -1.686 12.653 1.00 1.00 H new ATOM 0 HG LEU A 2 -1.232 -3.375 13.241 1.00 1.00 H new ATOM 0 HD11 LEU A 2 -0.508 -5.720 13.566 1.00 1.00 H new ATOM 0 HD12 LEU A 2 -0.407 -5.247 11.854 1.00 1.00 H new ATOM 0 HD13 LEU A 2 1.071 -5.335 12.842 1.00 1.00 H new ATOM 0 HD21 LEU A 2 -0.093 -4.031 15.358 1.00 1.00 H new ATOM 0 HD22 LEU A 2 1.480 -3.617 14.634 1.00 1.00 H new ATOM 0 HD23 LEU A 2 0.273 -2.342 14.930 1.00 1.00 H new ATOM 37 N TYR A 3 1.490 -1.810 9.408 1.00 1.00 N ATOM 38 CA TYR A 3 2.120 -0.831 8.525 1.00 1.00 C ATOM 39 C TYR A 3 1.630 -1.022 7.094 1.00 1.00 C ATOM 40 O TYR A 3 1.604 -2.141 6.582 1.00 1.00 O ATOM 41 CB TYR A 3 3.642 -0.993 8.571 1.00 1.00 C ATOM 42 CG TYR A 3 4.150 -0.581 9.931 1.00 1.00 C ATOM 43 CD1 TYR A 3 4.431 0.767 10.193 1.00 1.00 C ATOM 44 CD2 TYR A 3 4.344 -1.541 10.930 1.00 1.00 C ATOM 45 CE1 TYR A 3 4.903 1.152 11.453 1.00 1.00 C ATOM 46 CE2 TYR A 3 4.816 -1.157 12.190 1.00 1.00 C ATOM 47 CZ TYR A 3 5.096 0.191 12.452 1.00 1.00 C ATOM 48 OH TYR A 3 5.562 0.570 13.694 1.00 1.00 O ATOM 0 H TYR A 3 1.996 -2.691 9.492 1.00 1.00 H new ATOM 0 HA TYR A 3 1.852 0.170 8.863 1.00 1.00 H new ATOM 0 HB2 TYR A 3 3.915 -2.029 8.367 1.00 1.00 H new ATOM 0 HB3 TYR A 3 4.107 -0.383 7.797 1.00 1.00 H new ATOM 0 HD1 TYR A 3 4.283 1.509 9.422 1.00 1.00 H new ATOM 0 HD2 TYR A 3 4.129 -2.580 10.728 1.00 1.00 H new ATOM 0 HE1 TYR A 3 5.118 2.191 11.654 1.00 1.00 H new ATOM 0 HE2 TYR A 3 4.964 -1.899 12.960 1.00 1.00 H new ATOM 0 HH TYR A 3 5.638 -0.219 14.270 1.00 1.00 H new ATOM 58 N GLU A 4 1.243 0.075 6.453 1.00 1.00 N ATOM 59 CA GLU A 4 0.756 0.016 5.077 1.00 1.00 C ATOM 60 C GLU A 4 1.920 0.062 4.095 1.00 1.00 C ATOM 61 O GLU A 4 2.817 0.894 4.223 1.00 1.00 O ATOM 62 CB GLU A 4 -0.184 1.192 4.808 1.00 1.00 C ATOM 63 CG GLU A 4 -1.468 1.020 5.624 1.00 1.00 C ATOM 64 CD GLU A 4 -2.375 2.230 5.431 1.00 1.00 C ATOM 65 OE1 GLU A 4 -1.991 3.120 4.690 1.00 1.00 O ATOM 66 OE2 GLU A 4 -3.440 2.248 6.026 1.00 1.00 O ATOM 0 H GLU A 4 1.256 1.011 6.859 1.00 1.00 H new ATOM 0 HA GLU A 4 0.217 -0.922 4.941 1.00 1.00 H new ATOM 0 HB2 GLU A 4 0.305 2.129 5.073 1.00 1.00 H new ATOM 0 HB3 GLU A 4 -0.421 1.246 3.745 1.00 1.00 H new ATOM 0 HG2 GLU A 4 -1.987 0.113 5.314 1.00 1.00 H new ATOM 0 HG3 GLU A 4 -1.225 0.903 6.680 1.00 1.00 H new ATOM 73 N ASN A 5 1.901 -0.837 3.109 1.00 1.00 N ATOM 74 CA ASN A 5 2.961 -0.893 2.105 1.00 1.00 C ATOM 75 C ASN A 5 2.520 -0.151 0.835 1.00 1.00 C ATOM 76 O ASN A 5 1.338 0.107 0.642 1.00 1.00 O ATOM 77 CB ASN A 5 3.298 -2.359 1.815 1.00 1.00 C ATOM 78 CG ASN A 5 3.742 -3.047 3.100 1.00 1.00 C ATOM 79 OD1 ASN A 5 4.832 -2.778 3.605 1.00 1.00 O ATOM 80 ND2 ASN A 5 2.955 -3.920 3.667 1.00 1.00 N ATOM 0 H ASN A 5 1.166 -1.533 2.986 1.00 1.00 H new ATOM 0 HA ASN A 5 3.859 -0.400 2.478 1.00 1.00 H new ATOM 0 HB2 ASN A 5 2.427 -2.867 1.401 1.00 1.00 H new ATOM 0 HB3 ASN A 5 4.088 -2.420 1.067 1.00 1.00 H new ATOM 0 HD21 ASN A 5 3.243 -4.381 4.530 1.00 1.00 H new ATOM 0 HD22 ASN A 5 2.052 -4.141 3.247 1.00 1.00 H new ATOM 87 N LYS A 6 3.482 0.230 -0.001 1.00 1.00 N ATOM 88 CA LYS A 6 3.192 0.993 -1.225 1.00 1.00 C ATOM 89 C LYS A 6 2.754 0.153 -2.453 1.00 1.00 C ATOM 90 O LYS A 6 2.231 0.726 -3.398 1.00 1.00 O ATOM 91 CB LYS A 6 4.431 1.808 -1.607 1.00 1.00 C ATOM 92 CG LYS A 6 5.086 2.372 -0.344 1.00 1.00 C ATOM 93 CD LYS A 6 4.049 3.145 0.474 1.00 1.00 C ATOM 94 CE LYS A 6 4.761 4.014 1.513 1.00 1.00 C ATOM 95 NZ LYS A 6 5.484 3.142 2.480 1.00 1.00 N ATOM 0 H LYS A 6 4.471 0.026 0.141 1.00 1.00 H new ATOM 0 HA LYS A 6 2.335 1.619 -0.977 1.00 1.00 H new ATOM 0 HB2 LYS A 6 5.140 1.179 -2.146 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.151 2.621 -2.277 1.00 1.00 H new ATOM 0 HG2 LYS A 6 5.504 1.562 0.253 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.913 3.028 -0.614 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.443 3.769 -0.183 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.370 2.451 0.969 1.00 1.00 H new ATOM 0 HE2 LYS A 6 5.462 4.688 1.020 1.00 1.00 H new ATOM 0 HE3 LYS A 6 4.037 4.636 2.039 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 5.810 3.713 3.286 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 4.844 2.396 2.820 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 6.304 2.707 2.010 1.00 1.00 H new ATOM 109 N PRO A 7 2.951 -1.149 -2.491 1.00 1.00 N ATOM 110 CA PRO A 7 2.571 -2.007 -3.641 1.00 1.00 C ATOM 111 C PRO A 7 1.253 -2.716 -3.388 1.00 1.00 C ATOM 112 O PRO A 7 0.688 -3.358 -4.273 1.00 1.00 O ATOM 113 CB PRO A 7 3.708 -2.989 -3.667 1.00 1.00 C ATOM 114 CG PRO A 7 3.969 -3.258 -2.216 1.00 1.00 C ATOM 115 CD PRO A 7 3.525 -1.985 -1.459 1.00 1.00 C ATOM 0 HA PRO A 7 2.425 -1.460 -4.573 1.00 1.00 H new ATOM 0 HB2 PRO A 7 3.440 -3.900 -4.202 1.00 1.00 H new ATOM 0 HB3 PRO A 7 4.586 -2.574 -4.163 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.411 -4.130 -1.874 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.024 -3.467 -2.042 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.797 -2.216 -0.681 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.368 -1.496 -0.971 1.00 1.00 H new ATOM 123 N ARG A 8 0.739 -2.521 -2.175 1.00 1.00 N ATOM 124 CA ARG A 8 -0.556 -3.063 -1.785 1.00 1.00 C ATOM 125 C ARG A 8 -1.519 -1.892 -1.791 1.00 1.00 C ATOM 126 O ARG A 8 -2.691 -2.017 -2.147 1.00 1.00 O ATOM 127 CB ARG A 8 -0.482 -3.726 -0.393 1.00 1.00 C ATOM 128 CG ARG A 8 -0.443 -2.683 0.731 1.00 1.00 C ATOM 129 CD ARG A 8 -0.310 -3.407 2.074 1.00 1.00 C ATOM 130 NE ARG A 8 -1.524 -4.160 2.361 1.00 1.00 N ATOM 131 CZ ARG A 8 -1.621 -4.921 3.445 1.00 1.00 C ATOM 132 NH1 ARG A 8 -0.615 -5.011 4.272 1.00 1.00 N ATOM 133 NH2 ARG A 8 -2.721 -5.582 3.683 1.00 1.00 N ATOM 0 H ARG A 8 1.206 -1.987 -1.442 1.00 1.00 H new ATOM 0 HA ARG A 8 -0.885 -3.843 -2.472 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -1.344 -4.378 -0.254 1.00 1.00 H new ATOM 0 HB3 ARG A 8 0.406 -4.355 -0.336 1.00 1.00 H new ATOM 0 HG2 ARG A 8 0.396 -2.002 0.585 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -1.350 -2.079 0.716 1.00 1.00 H new ATOM 0 HD2 ARG A 8 0.547 -4.080 2.050 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -0.125 -2.684 2.869 1.00 1.00 H new ATOM 0 HE ARG A 8 -2.313 -4.102 1.718 1.00 1.00 H new ATOM 0 HH11 ARG A 8 0.246 -4.497 4.086 1.00 1.00 H new ATOM 0 HH12 ARG A 8 -0.690 -5.596 5.104 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -3.507 -5.514 3.036 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -2.795 -6.166 4.516 1.00 1.00 H new ATOM 147 N ARG A 9 -0.965 -0.729 -1.424 1.00 1.00 N ATOM 148 CA ARG A 9 -1.702 0.530 -1.403 1.00 1.00 C ATOM 149 C ARG A 9 -1.038 1.583 -2.327 1.00 1.00 C ATOM 150 O ARG A 9 -0.881 2.742 -1.946 1.00 1.00 O ATOM 151 CB ARG A 9 -1.766 1.040 0.046 1.00 1.00 C ATOM 152 CG ARG A 9 -3.004 0.466 0.752 1.00 1.00 C ATOM 153 CD ARG A 9 -2.845 0.604 2.267 1.00 1.00 C ATOM 154 NE ARG A 9 -2.572 1.992 2.621 1.00 1.00 N ATOM 155 CZ ARG A 9 -3.506 2.929 2.497 1.00 1.00 C ATOM 156 NH1 ARG A 9 -4.690 2.617 2.046 1.00 1.00 N ATOM 157 NH2 ARG A 9 -3.237 4.163 2.825 1.00 1.00 N ATOM 0 H ARG A 9 0.009 -0.640 -1.134 1.00 1.00 H new ATOM 0 HA ARG A 9 -2.711 0.362 -1.779 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -0.863 0.748 0.583 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -1.804 2.129 0.055 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -3.900 0.992 0.421 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -3.133 -0.583 0.484 1.00 1.00 H new ATOM 0 HD2 ARG A 9 -3.752 0.265 2.767 1.00 1.00 H new ATOM 0 HD3 ARG A 9 -2.032 -0.034 2.614 1.00 1.00 H new ATOM 0 HE ARG A 9 -1.648 2.248 2.970 1.00 1.00 H new ATOM 0 HH11 ARG A 9 -4.900 1.653 1.788 1.00 1.00 H new ATOM 0 HH12 ARG A 9 -5.406 3.337 1.951 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -2.311 4.407 3.176 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -3.953 4.883 2.730 1.00 1.00 H new ATOM 171 N PRO A 10 -0.640 1.200 -3.516 1.00 1.00 N ATOM 172 CA PRO A 10 0.024 2.121 -4.487 1.00 1.00 C ATOM 173 C PRO A 10 -0.924 3.217 -4.973 1.00 1.00 C ATOM 174 O PRO A 10 -2.138 3.018 -5.031 1.00 1.00 O ATOM 175 CB PRO A 10 0.459 1.192 -5.644 1.00 1.00 C ATOM 176 CG PRO A 10 -0.443 0.008 -5.542 1.00 1.00 C ATOM 177 CD PRO A 10 -0.777 -0.145 -4.061 1.00 1.00 C ATOM 0 HA PRO A 10 0.862 2.656 -4.041 1.00 1.00 H new ATOM 0 HB2 PRO A 10 0.354 1.687 -6.609 1.00 1.00 H new ATOM 0 HB3 PRO A 10 1.505 0.902 -5.546 1.00 1.00 H new ATOM 0 HG2 PRO A 10 -1.348 0.156 -6.132 1.00 1.00 H new ATOM 0 HG3 PRO A 10 0.045 -0.888 -5.926 1.00 1.00 H new ATOM 0 HD2 PRO A 10 -1.787 -0.530 -3.919 1.00 1.00 H new ATOM 0 HD3 PRO A 10 -0.098 -0.843 -3.571 1.00 1.00 H new ATOM 185 N TYR A 11 -0.363 4.370 -5.325 1.00 1.00 N ATOM 186 CA TYR A 11 -1.173 5.483 -5.807 1.00 1.00 C ATOM 187 C TYR A 11 -1.723 5.178 -7.196 1.00 1.00 C ATOM 188 O TYR A 11 -2.570 5.907 -7.711 1.00 1.00 O ATOM 189 CB TYR A 11 -0.332 6.760 -5.855 1.00 1.00 C ATOM 190 CG TYR A 11 0.127 7.113 -4.461 1.00 1.00 C ATOM 191 CD1 TYR A 11 -0.717 7.836 -3.609 1.00 1.00 C ATOM 192 CD2 TYR A 11 1.396 6.720 -4.018 1.00 1.00 C ATOM 193 CE1 TYR A 11 -0.293 8.165 -2.316 1.00 1.00 C ATOM 194 CE2 TYR A 11 1.820 7.047 -2.725 1.00 1.00 C ATOM 195 CZ TYR A 11 0.975 7.769 -1.874 1.00 1.00 C ATOM 196 OH TYR A 11 1.393 8.094 -0.600 1.00 1.00 O ATOM 0 H TYR A 11 0.639 4.557 -5.286 1.00 1.00 H new ATOM 0 HA TYR A 11 -2.008 5.627 -5.121 1.00 1.00 H new ATOM 0 HB2 TYR A 11 0.529 6.617 -6.508 1.00 1.00 H new ATOM 0 HB3 TYR A 11 -0.917 7.578 -6.275 1.00 1.00 H new ATOM 0 HD1 TYR A 11 -1.696 8.140 -3.950 1.00 1.00 H new ATOM 0 HD2 TYR A 11 2.048 6.164 -4.675 1.00 1.00 H new ATOM 0 HE1 TYR A 11 -0.944 8.724 -1.660 1.00 1.00 H new ATOM 0 HE2 TYR A 11 2.798 6.743 -2.384 1.00 1.00 H new ATOM 0 HH TYR A 11 2.296 7.743 -0.453 1.00 1.00 H new ATOM 206 N ILE A 12 -1.242 4.092 -7.790 1.00 1.00 N ATOM 207 CA ILE A 12 -1.699 3.694 -9.116 1.00 1.00 C ATOM 208 C ILE A 12 -3.184 3.336 -9.059 1.00 1.00 C ATOM 209 O ILE A 12 -3.964 3.736 -9.922 1.00 1.00 O ATOM 210 CB ILE A 12 -0.868 2.493 -9.612 1.00 1.00 C ATOM 211 CG1 ILE A 12 0.493 2.986 -10.120 1.00 1.00 C ATOM 212 CG2 ILE A 12 -1.592 1.775 -10.759 1.00 1.00 C ATOM 213 CD1 ILE A 12 1.175 3.830 -9.040 1.00 1.00 C ATOM 0 H ILE A 12 -0.541 3.476 -7.378 1.00 1.00 H new ATOM 0 HA ILE A 12 -1.566 4.520 -9.814 1.00 1.00 H new ATOM 0 HB ILE A 12 -0.733 1.800 -8.782 1.00 1.00 H new ATOM 0 HG12 ILE A 12 1.123 2.136 -10.382 1.00 1.00 H new ATOM 0 HG13 ILE A 12 0.361 3.577 -11.027 1.00 1.00 H new ATOM 0 HG21 ILE A 12 -0.991 0.930 -11.096 1.00 1.00 H new ATOM 0 HG22 ILE A 12 -2.560 1.415 -10.410 1.00 1.00 H new ATOM 0 HG23 ILE A 12 -1.740 2.469 -11.587 1.00 1.00 H new ATOM 0 HD11 ILE A 12 2.141 4.178 -9.406 1.00 1.00 H new ATOM 0 HD12 ILE A 12 0.548 4.688 -8.799 1.00 1.00 H new ATOM 0 HD13 ILE A 12 1.322 3.226 -8.145 1.00 1.00 H new ATOM 225 N LEU A 13 -3.562 2.578 -8.035 1.00 1.00 N ATOM 226 CA LEU A 13 -4.951 2.169 -7.868 1.00 1.00 C ATOM 227 C LEU A 13 -5.777 3.311 -7.282 1.00 1.00 C ATOM 228 O LEU A 13 -5.419 3.791 -6.220 1.00 1.00 O ATOM 229 CB LEU A 13 -5.025 0.958 -6.932 1.00 1.00 C ATOM 230 CG LEU A 13 -4.200 -0.202 -7.506 1.00 1.00 C ATOM 231 CD1 LEU A 13 -4.198 -1.359 -6.503 1.00 1.00 C ATOM 232 CD2 LEU A 13 -4.808 -0.676 -8.841 1.00 1.00 C ATOM 233 OXT LEU A 13 -6.755 3.689 -7.906 1.00 1.00 O ATOM 0 H LEU A 13 -2.929 2.236 -7.312 1.00 1.00 H new ATOM 0 HA LEU A 13 -5.355 1.904 -8.845 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.650 1.228 -5.945 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -6.063 0.649 -6.805 1.00 1.00 H new ATOM 0 HG LEU A 13 -3.179 0.135 -7.685 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -3.614 -2.187 -6.904 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -3.757 -1.025 -5.564 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -5.222 -1.689 -6.326 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.215 -1.499 -9.239 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -5.831 -1.013 -8.675 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -4.809 0.149 -9.554 1.00 1.00 H new TER 245 LEU A 13