USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 128:sc= 0.205 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.419 X(o=-0.42,f=-0.074) USER MOD Single : A 8 TYR OH : rot -22:sc= 1.11 USER MOD Single : A 11 MET CE :methyl -157:sc= -0.106 (180deg=-0.741) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.69 K(o=0.69,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.920 -13.927 -10.910 1.00 0.00 N ATOM 2 CA MET A 1 9.762 -14.180 -11.821 1.00 0.00 C ATOM 3 C MET A 1 9.520 -12.903 -12.594 1.00 0.00 C ATOM 4 O MET A 1 10.151 -11.892 -12.275 1.00 0.00 O ATOM 5 CB MET A 1 8.511 -14.650 -11.002 1.00 0.00 C ATOM 6 CG MET A 1 8.031 -13.717 -9.859 1.00 0.00 C ATOM 7 SD MET A 1 6.229 -13.453 -9.837 1.00 0.00 S ATOM 8 CE MET A 1 5.797 -15.045 -9.079 1.00 0.00 C ATOM 0 H1 MET A 1 10.661 -14.191 -9.938 1.00 0.00 H new ATOM 0 H2 MET A 1 11.735 -14.495 -11.218 1.00 0.00 H new ATOM 0 H3 MET A 1 11.171 -12.918 -10.939 1.00 0.00 H new ATOM 0 HA MET A 1 9.970 -14.987 -12.523 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.683 -14.789 -11.697 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.734 -15.627 -10.572 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.339 -14.140 -8.903 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.529 -12.752 -9.956 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.715 -15.111 -8.964 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.144 -15.858 -9.717 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.272 -15.123 -8.101 1.00 0.00 H new ATOM 20 N GLU A 2 8.624 -12.981 -13.599 1.00 0.00 N ATOM 21 CA GLU A 2 8.139 -12.000 -14.555 1.00 0.00 C ATOM 22 C GLU A 2 7.185 -10.934 -13.995 1.00 0.00 C ATOM 23 O GLU A 2 6.894 -10.882 -12.799 1.00 0.00 O ATOM 24 CB GLU A 2 7.469 -12.828 -15.701 1.00 0.00 C ATOM 25 CG GLU A 2 8.349 -14.016 -16.203 1.00 0.00 C ATOM 26 CD GLU A 2 8.077 -15.368 -15.512 1.00 0.00 C ATOM 27 OE1 GLU A 2 7.938 -15.404 -14.255 1.00 0.00 O ATOM 28 OE2 GLU A 2 8.056 -16.392 -16.241 1.00 0.00 O ATOM 0 H GLU A 2 8.164 -13.875 -13.771 1.00 0.00 H new ATOM 0 HA GLU A 2 8.982 -11.399 -14.896 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.514 -13.217 -15.348 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.253 -12.166 -16.539 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.193 -14.136 -17.275 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.398 -13.757 -16.060 1.00 0.00 H new ATOM 35 N GLU A 3 6.660 -10.034 -14.869 1.00 0.00 N ATOM 36 CA GLU A 3 5.747 -8.945 -14.558 1.00 0.00 C ATOM 37 C GLU A 3 4.283 -9.368 -14.687 1.00 0.00 C ATOM 38 O GLU A 3 3.592 -9.068 -15.659 1.00 0.00 O ATOM 39 CB GLU A 3 6.044 -7.684 -15.454 1.00 0.00 C ATOM 40 CG GLU A 3 6.898 -7.871 -16.738 1.00 0.00 C ATOM 41 CD GLU A 3 6.317 -8.906 -17.689 1.00 0.00 C ATOM 42 OE1 GLU A 3 5.443 -8.603 -18.541 1.00 0.00 O ATOM 43 OE2 GLU A 3 6.790 -10.062 -17.544 1.00 0.00 O ATOM 0 H GLU A 3 6.888 -10.067 -15.863 1.00 0.00 H new ATOM 0 HA GLU A 3 5.917 -8.675 -13.516 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.087 -7.256 -15.752 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.543 -6.943 -14.829 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.981 -6.915 -17.256 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.908 -8.170 -16.457 1.00 0.00 H new ATOM 50 N LEU A 4 3.749 -10.100 -13.684 1.00 0.00 N ATOM 51 CA LEU A 4 2.383 -10.566 -13.684 1.00 0.00 C ATOM 52 C LEU A 4 1.751 -10.316 -12.307 1.00 0.00 C ATOM 53 O LEU A 4 2.173 -10.918 -11.321 1.00 0.00 O ATOM 54 CB LEU A 4 2.429 -12.113 -13.981 1.00 0.00 C ATOM 55 CG LEU A 4 1.686 -12.580 -15.241 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.422 -11.785 -15.481 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.561 -12.537 -16.495 1.00 0.00 C ATOM 0 H LEU A 4 4.275 -10.375 -12.854 1.00 0.00 H new ATOM 0 HA LEU A 4 1.787 -10.042 -14.432 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.473 -12.415 -14.066 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.013 -12.640 -13.122 1.00 0.00 H new ATOM 0 HG LEU A 4 1.419 -13.619 -15.050 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.071 -12.149 -16.382 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.248 -11.901 -14.629 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.673 -10.732 -15.605 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.983 -12.878 -17.354 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.899 -11.515 -16.668 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.425 -13.187 -16.358 1.00 0.00 H new ATOM 69 N GLN A 5 0.725 -9.424 -12.188 1.00 0.00 N ATOM 70 CA GLN A 5 0.024 -9.076 -10.971 1.00 0.00 C ATOM 71 C GLN A 5 -1.391 -9.678 -11.002 1.00 0.00 C ATOM 72 O GLN A 5 -1.554 -10.827 -11.402 1.00 0.00 O ATOM 73 CB GLN A 5 0.099 -7.528 -10.763 1.00 0.00 C ATOM 74 CG GLN A 5 0.964 -6.666 -11.743 1.00 0.00 C ATOM 75 CD GLN A 5 0.179 -5.886 -12.787 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.687 -4.915 -13.332 1.00 0.00 O ATOM 77 NE2 GLN A 5 -1.063 -6.277 -13.112 1.00 0.00 N ATOM 0 H GLN A 5 0.366 -8.916 -12.996 1.00 0.00 H new ATOM 0 HA GLN A 5 0.494 -9.510 -10.088 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.920 -7.142 -10.799 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.471 -7.350 -9.754 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.556 -5.963 -11.157 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.666 -7.323 -12.256 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.479 -7.087 -12.653 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.591 -5.764 -13.818 1.00 0.00 H new ATOM 86 N ASP A 6 -2.465 -8.947 -10.579 1.00 0.00 N ATOM 87 CA ASP A 6 -3.888 -9.332 -10.518 1.00 0.00 C ATOM 88 C ASP A 6 -4.554 -9.787 -11.832 1.00 0.00 C ATOM 89 O ASP A 6 -5.463 -10.615 -11.841 1.00 0.00 O ATOM 90 CB ASP A 6 -4.740 -8.145 -9.948 1.00 0.00 C ATOM 91 CG ASP A 6 -4.020 -7.417 -8.827 1.00 0.00 C ATOM 92 OD1 ASP A 6 -2.976 -6.773 -9.144 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.487 -7.500 -7.664 1.00 0.00 O ATOM 0 H ASP A 6 -2.333 -7.992 -10.245 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.875 -10.211 -9.873 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.966 -7.443 -10.750 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.693 -8.526 -9.580 1.00 0.00 H new ATOM 98 N ASP A 7 -4.073 -9.216 -12.960 1.00 0.00 N ATOM 99 CA ASP A 7 -4.508 -9.452 -14.328 1.00 0.00 C ATOM 100 C ASP A 7 -3.240 -9.663 -15.167 1.00 0.00 C ATOM 101 O ASP A 7 -2.724 -10.772 -15.287 1.00 0.00 O ATOM 102 CB ASP A 7 -5.379 -8.235 -14.778 1.00 0.00 C ATOM 103 CG ASP A 7 -6.181 -8.544 -16.022 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.075 -9.425 -15.942 1.00 0.00 O ATOM 105 OD2 ASP A 7 -5.902 -7.904 -17.066 1.00 0.00 O ATOM 0 H ASP A 7 -3.317 -8.532 -12.919 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.133 -10.337 -14.445 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.055 -7.955 -13.971 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.734 -7.377 -14.966 1.00 0.00 H new ATOM 110 N TYR A 8 -2.708 -8.573 -15.764 1.00 0.00 N ATOM 111 CA TYR A 8 -1.518 -8.552 -16.590 1.00 0.00 C ATOM 112 C TYR A 8 -0.936 -7.137 -16.405 1.00 0.00 C ATOM 113 O TYR A 8 -1.581 -6.282 -15.802 1.00 0.00 O ATOM 114 CB TYR A 8 -1.736 -9.027 -18.103 1.00 0.00 C ATOM 115 CG TYR A 8 -0.374 -8.993 -18.742 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.588 -9.862 -18.333 1.00 0.00 C ATOM 117 CD2 TYR A 8 0.000 -8.027 -19.627 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.890 -9.817 -18.730 1.00 0.00 C ATOM 119 CE2 TYR A 8 1.292 -7.969 -20.041 1.00 0.00 C ATOM 120 CZ TYR A 8 2.258 -8.841 -19.617 1.00 0.00 C ATOM 121 OH TYR A 8 3.566 -8.695 -20.115 1.00 0.00 O ATOM 0 H TYR A 8 -3.130 -7.649 -15.668 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.797 -9.306 -16.273 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.161 -10.030 -18.141 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.429 -8.367 -18.624 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.300 -10.643 -17.645 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.724 -7.315 -19.995 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.610 -10.530 -18.356 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.572 -7.195 -20.741 1.00 0.00 H new ATOM 0 HH TYR A 8 4.199 -9.124 -19.502 1.00 0.00 H new ATOM 131 N GLU A 9 0.296 -6.895 -16.934 1.00 0.00 N ATOM 132 CA GLU A 9 1.088 -5.681 -16.925 1.00 0.00 C ATOM 133 C GLU A 9 1.030 -5.034 -18.313 1.00 0.00 C ATOM 134 O GLU A 9 -0.032 -5.044 -18.942 1.00 0.00 O ATOM 135 CB GLU A 9 2.519 -6.002 -16.429 1.00 0.00 C ATOM 136 CG GLU A 9 3.217 -4.816 -15.719 1.00 0.00 C ATOM 137 CD GLU A 9 4.536 -4.485 -16.385 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.540 -4.441 -17.647 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.538 -4.276 -15.649 1.00 0.00 O ATOM 0 H GLU A 9 0.791 -7.640 -17.424 1.00 0.00 H new ATOM 0 HA GLU A 9 0.687 -4.946 -16.227 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.474 -6.848 -15.743 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.127 -6.313 -17.279 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.566 -3.942 -15.739 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.387 -5.064 -14.671 1.00 0.00 H new ATOM 146 N ASP A 10 2.130 -4.459 -18.867 1.00 0.00 N ATOM 147 CA ASP A 10 2.053 -3.859 -20.197 1.00 0.00 C ATOM 148 C ASP A 10 3.382 -3.949 -20.944 1.00 0.00 C ATOM 149 O ASP A 10 3.892 -2.988 -21.519 1.00 0.00 O ATOM 150 CB ASP A 10 1.371 -2.442 -20.318 1.00 0.00 C ATOM 151 CG ASP A 10 1.314 -1.612 -19.045 1.00 0.00 C ATOM 152 OD1 ASP A 10 2.305 -0.902 -18.724 1.00 0.00 O ATOM 153 OD2 ASP A 10 0.225 -1.596 -18.414 1.00 0.00 O ATOM 0 H ASP A 10 3.045 -4.405 -18.420 1.00 0.00 H new ATOM 0 HA ASP A 10 1.328 -4.493 -20.706 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.904 -1.869 -21.077 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.353 -2.582 -20.681 1.00 0.00 H new ATOM 158 N MET A 11 3.980 -5.175 -20.961 1.00 0.00 N ATOM 159 CA MET A 11 5.244 -5.503 -21.621 1.00 0.00 C ATOM 160 C MET A 11 4.975 -6.136 -22.992 1.00 0.00 C ATOM 161 O MET A 11 5.869 -6.602 -23.700 1.00 0.00 O ATOM 162 CB MET A 11 6.096 -6.427 -20.708 1.00 0.00 C ATOM 163 CG MET A 11 7.622 -6.356 -20.918 1.00 0.00 C ATOM 164 SD MET A 11 8.494 -5.245 -19.771 1.00 0.00 S ATOM 165 CE MET A 11 8.368 -3.741 -20.780 1.00 0.00 C ATOM 0 H MET A 11 3.566 -5.981 -20.493 1.00 0.00 H new ATOM 0 HA MET A 11 5.816 -4.590 -21.790 1.00 0.00 H new ATOM 0 HB2 MET A 11 5.879 -6.179 -19.669 1.00 0.00 H new ATOM 0 HB3 MET A 11 5.774 -7.457 -20.864 1.00 0.00 H new ATOM 0 HG2 MET A 11 8.036 -7.359 -20.817 1.00 0.00 H new ATOM 0 HG3 MET A 11 7.820 -6.031 -21.939 1.00 0.00 H new ATOM 0 HE1 MET A 11 9.156 -3.044 -20.495 1.00 0.00 H new ATOM 0 HE2 MET A 11 8.476 -3.999 -21.833 1.00 0.00 H new ATOM 0 HE3 MET A 11 7.396 -3.275 -20.619 1.00 0.00 H new ATOM 175 N MET A 12 3.680 -6.140 -23.370 1.00 0.00 N ATOM 176 CA MET A 12 3.097 -6.646 -24.583 1.00 0.00 C ATOM 177 C MET A 12 1.703 -6.059 -24.575 1.00 0.00 C ATOM 178 O MET A 12 1.209 -5.683 -23.511 1.00 0.00 O ATOM 179 CB MET A 12 3.081 -8.206 -24.694 1.00 0.00 C ATOM 180 CG MET A 12 2.388 -8.980 -23.543 1.00 0.00 C ATOM 181 SD MET A 12 1.236 -10.275 -24.113 1.00 0.00 S ATOM 182 CE MET A 12 0.017 -10.093 -22.779 1.00 0.00 C ATOM 0 H MET A 12 2.965 -5.746 -22.758 1.00 0.00 H new ATOM 0 HA MET A 12 3.686 -6.358 -25.454 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.590 -8.475 -25.629 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.112 -8.553 -24.764 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.152 -9.438 -22.914 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.843 -8.272 -22.918 1.00 0.00 H new ATOM 0 HE1 MET A 12 -0.795 -10.804 -22.929 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.496 -10.286 -21.819 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.383 -9.079 -22.787 1.00 0.00 H new ATOM 192 N GLU A 13 1.067 -5.985 -25.768 1.00 0.00 N ATOM 193 CA GLU A 13 -0.267 -5.471 -26.034 1.00 0.00 C ATOM 194 C GLU A 13 -0.921 -6.536 -26.900 1.00 0.00 C ATOM 195 O GLU A 13 -0.281 -7.525 -27.260 1.00 0.00 O ATOM 196 CB GLU A 13 -0.226 -4.117 -26.819 1.00 0.00 C ATOM 197 CG GLU A 13 0.269 -2.903 -25.986 1.00 0.00 C ATOM 198 CD GLU A 13 1.380 -2.138 -26.708 1.00 0.00 C ATOM 199 OE1 GLU A 13 2.440 -2.764 -26.985 1.00 0.00 O ATOM 200 OE2 GLU A 13 1.192 -0.927 -27.004 1.00 0.00 O ATOM 0 H GLU A 13 1.519 -6.311 -26.622 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.804 -5.273 -25.106 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.423 -4.235 -27.687 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -1.226 -3.900 -27.195 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.567 -2.232 -25.789 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.634 -3.249 -25.019 1.00 0.00 H new ATOM 207 N GLU A 14 -2.216 -6.379 -27.272 1.00 0.00 N ATOM 208 CA GLU A 14 -2.973 -7.304 -28.095 1.00 0.00 C ATOM 209 C GLU A 14 -2.979 -6.891 -29.570 1.00 0.00 C ATOM 210 O GLU A 14 -2.550 -5.807 -29.972 1.00 0.00 O ATOM 211 CB GLU A 14 -4.426 -7.494 -27.534 1.00 0.00 C ATOM 212 CG GLU A 14 -4.879 -6.570 -26.372 1.00 0.00 C ATOM 213 CD GLU A 14 -5.014 -5.123 -26.814 1.00 0.00 C ATOM 214 OE1 GLU A 14 -3.962 -4.430 -26.784 1.00 0.00 O ATOM 215 OE2 GLU A 14 -6.145 -4.710 -27.171 1.00 0.00 O ATOM 0 H GLU A 14 -2.765 -5.568 -26.987 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.471 -8.270 -28.048 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.124 -7.360 -28.360 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.523 -8.527 -27.198 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.835 -6.920 -25.982 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.159 -6.634 -25.556 1.00 0.00 H new ATOM 222 N ASN A 15 -3.484 -7.792 -30.444 1.00 0.00 N ATOM 223 CA ASN A 15 -3.602 -7.661 -31.883 1.00 0.00 C ATOM 224 C ASN A 15 -4.632 -6.572 -32.367 1.00 0.00 C ATOM 225 O ASN A 15 -5.660 -6.824 -32.985 1.00 0.00 O ATOM 226 CB ASN A 15 -3.984 -9.045 -32.507 1.00 0.00 C ATOM 227 CG ASN A 15 -3.602 -10.240 -31.631 1.00 0.00 C ATOM 228 OD1 ASN A 15 -4.173 -10.440 -30.566 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.607 -11.054 -32.028 1.00 0.00 N ATOM 0 H ASN A 15 -3.841 -8.691 -30.120 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.625 -7.322 -32.226 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.058 -9.068 -32.689 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.495 -9.145 -33.476 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -2.326 -11.840 -31.442 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.133 -10.885 -32.915 1.00 0.00 H new HETATM 236 N NH2 A 16 -4.339 -5.283 -32.105 1.00 0.00 N TER 239 NH2 A 16