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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot -20:sc= 0.494 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -130:sc= -1.37 (180deg=-4.32!) USER MOD Single : A 15 ASN :FLIP amide:sc= 1.23 F(o=-0.2,f=1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.048 -16.378 -13.517 1.00 0.00 N ATOM 2 CA MET A 1 8.665 -16.145 -14.957 1.00 0.00 C ATOM 3 C MET A 1 7.991 -14.810 -15.165 1.00 0.00 C ATOM 4 O MET A 1 8.432 -14.027 -15.998 1.00 0.00 O ATOM 5 CB MET A 1 7.794 -17.336 -15.482 1.00 0.00 C ATOM 6 CG MET A 1 7.803 -17.489 -17.019 1.00 0.00 C ATOM 7 SD MET A 1 9.448 -17.862 -17.717 1.00 0.00 S ATOM 8 CE MET A 1 9.646 -16.370 -18.740 1.00 0.00 C ATOM 0 H1 MET A 1 9.507 -17.307 -13.426 1.00 0.00 H new ATOM 0 H2 MET A 1 9.707 -15.635 -13.208 1.00 0.00 H new ATOM 0 H3 MET A 1 8.195 -16.353 -12.923 1.00 0.00 H new ATOM 0 HA MET A 1 9.581 -16.107 -15.547 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.153 -18.262 -15.033 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.766 -17.197 -15.147 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.112 -18.284 -17.299 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.429 -16.569 -17.468 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.605 -16.408 -19.257 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.841 -16.322 -19.473 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.611 -15.485 -18.104 1.00 0.00 H new ATOM 20 N GLU A 2 6.901 -14.515 -14.408 1.00 0.00 N ATOM 21 CA GLU A 2 6.147 -13.276 -14.485 1.00 0.00 C ATOM 22 C GLU A 2 6.428 -12.413 -13.269 1.00 0.00 C ATOM 23 O GLU A 2 6.606 -12.905 -12.157 1.00 0.00 O ATOM 24 CB GLU A 2 4.616 -13.554 -14.498 1.00 0.00 C ATOM 25 CG GLU A 2 4.099 -14.140 -15.824 1.00 0.00 C ATOM 26 CD GLU A 2 2.801 -14.886 -15.571 1.00 0.00 C ATOM 27 OE1 GLU A 2 2.919 -16.068 -15.157 1.00 0.00 O ATOM 28 OE2 GLU A 2 1.711 -14.293 -15.768 1.00 0.00 O ATOM 0 H GLU A 2 6.528 -15.163 -13.714 1.00 0.00 H new ATOM 0 HA GLU A 2 6.450 -12.773 -15.403 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.375 -14.244 -13.689 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.086 -12.624 -14.292 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.938 -13.342 -16.549 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.842 -14.814 -16.251 1.00 0.00 H new ATOM 35 N GLU A 3 6.470 -11.079 -13.488 1.00 0.00 N ATOM 36 CA GLU A 3 6.715 -10.033 -12.521 1.00 0.00 C ATOM 37 C GLU A 3 5.434 -9.202 -12.382 1.00 0.00 C ATOM 38 O GLU A 3 5.438 -8.029 -12.018 1.00 0.00 O ATOM 39 CB GLU A 3 7.947 -9.210 -13.014 1.00 0.00 C ATOM 40 CG GLU A 3 8.395 -9.407 -14.500 1.00 0.00 C ATOM 41 CD GLU A 3 9.831 -8.947 -14.711 1.00 0.00 C ATOM 42 OE1 GLU A 3 10.729 -9.538 -14.054 1.00 0.00 O ATOM 43 OE2 GLU A 3 10.054 -8.036 -15.548 1.00 0.00 O ATOM 0 H GLU A 3 6.320 -10.698 -14.422 1.00 0.00 H new ATOM 0 HA GLU A 3 6.955 -10.416 -11.529 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.727 -8.153 -12.866 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.794 -9.453 -12.372 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.304 -10.458 -14.773 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.731 -8.848 -15.159 1.00 0.00 H new ATOM 50 N LEU A 4 4.288 -9.856 -12.690 1.00 0.00 N ATOM 51 CA LEU A 4 2.925 -9.413 -12.681 1.00 0.00 C ATOM 52 C LEU A 4 2.157 -10.434 -11.829 1.00 0.00 C ATOM 53 O LEU A 4 2.595 -11.576 -11.715 1.00 0.00 O ATOM 54 CB LEU A 4 2.500 -9.471 -14.172 1.00 0.00 C ATOM 55 CG LEU A 4 1.047 -9.783 -14.535 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.072 -8.810 -13.910 1.00 0.00 C ATOM 57 CD2 LEU A 4 0.890 -9.609 -16.022 1.00 0.00 C ATOM 0 H LEU A 4 4.336 -10.831 -12.985 1.00 0.00 H new ATOM 0 HA LEU A 4 2.751 -8.417 -12.275 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.748 -8.508 -14.619 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.125 -10.219 -14.660 1.00 0.00 H new ATOM 0 HG LEU A 4 0.836 -10.792 -14.181 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.944 -9.077 -14.200 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.163 -8.851 -12.825 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.294 -7.800 -14.255 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.139 -9.826 -16.307 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.134 -8.583 -16.296 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.562 -10.292 -16.541 1.00 0.00 H new ATOM 69 N GLN A 5 1.002 -10.049 -11.219 1.00 0.00 N ATOM 70 CA GLN A 5 0.143 -10.855 -10.385 1.00 0.00 C ATOM 71 C GLN A 5 -1.163 -11.267 -11.082 1.00 0.00 C ATOM 72 O GLN A 5 -1.308 -12.414 -11.500 1.00 0.00 O ATOM 73 CB GLN A 5 -0.151 -10.106 -9.045 1.00 0.00 C ATOM 74 CG GLN A 5 0.074 -8.565 -8.982 1.00 0.00 C ATOM 75 CD GLN A 5 1.356 -8.225 -8.227 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.361 -7.982 -7.028 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.503 -8.199 -8.933 1.00 0.00 N ATOM 0 H GLN A 5 0.646 -9.099 -11.320 1.00 0.00 H new ATOM 0 HA GLN A 5 0.677 -11.782 -10.175 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.191 -10.299 -8.780 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.465 -10.562 -8.270 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.126 -8.161 -9.993 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.776 -8.090 -8.492 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.491 -8.403 -9.932 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.383 -7.976 -8.468 1.00 0.00 H new ATOM 86 N ASP A 6 -2.153 -10.337 -11.201 1.00 0.00 N ATOM 87 CA ASP A 6 -3.457 -10.582 -11.818 1.00 0.00 C ATOM 88 C ASP A 6 -3.794 -9.730 -13.049 1.00 0.00 C ATOM 89 O ASP A 6 -3.404 -10.044 -14.170 1.00 0.00 O ATOM 90 CB ASP A 6 -4.569 -10.397 -10.728 1.00 0.00 C ATOM 91 CG ASP A 6 -4.362 -11.382 -9.591 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.874 -12.532 -9.684 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.696 -10.982 -8.599 1.00 0.00 O ATOM 0 H ASP A 6 -2.049 -9.382 -10.859 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.411 -11.602 -12.200 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.545 -9.377 -10.344 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.553 -10.547 -11.173 1.00 0.00 H new ATOM 98 N ASP A 7 -4.556 -8.615 -12.865 1.00 0.00 N ATOM 99 CA ASP A 7 -5.016 -7.661 -13.881 1.00 0.00 C ATOM 100 C ASP A 7 -3.967 -6.635 -14.356 1.00 0.00 C ATOM 101 O ASP A 7 -3.943 -5.483 -13.919 1.00 0.00 O ATOM 102 CB ASP A 7 -6.295 -6.958 -13.305 1.00 0.00 C ATOM 103 CG ASP A 7 -7.332 -6.600 -14.357 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.136 -6.930 -15.557 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.349 -5.978 -13.955 1.00 0.00 O ATOM 0 H ASP A 7 -4.880 -8.353 -11.934 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.232 -8.222 -14.790 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.755 -7.613 -12.565 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.994 -6.050 -12.783 1.00 0.00 H new ATOM 110 N TYR A 8 -3.073 -7.077 -15.276 1.00 0.00 N ATOM 111 CA TYR A 8 -1.997 -6.319 -15.875 1.00 0.00 C ATOM 112 C TYR A 8 -1.423 -7.259 -16.944 1.00 0.00 C ATOM 113 O TYR A 8 -1.928 -8.369 -17.112 1.00 0.00 O ATOM 114 CB TYR A 8 -1.092 -5.644 -14.749 1.00 0.00 C ATOM 115 CG TYR A 8 0.307 -5.313 -15.133 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.520 -4.518 -16.208 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.394 -5.806 -14.474 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.763 -4.215 -16.631 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.658 -5.517 -14.886 1.00 0.00 C ATOM 120 CZ TYR A 8 2.866 -4.704 -15.983 1.00 0.00 C ATOM 121 OH TYR A 8 4.147 -4.359 -16.463 1.00 0.00 O ATOM 0 H TYR A 8 -3.105 -8.034 -15.627 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.249 -5.407 -16.417 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.582 -4.727 -14.421 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.061 -6.313 -13.889 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.329 -4.116 -16.741 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.249 -6.437 -13.610 1.00 0.00 H new ATOM 0 HE1 TYR A 8 1.891 -3.577 -17.493 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.503 -5.926 -14.352 1.00 0.00 H new ATOM 0 HH TYR A 8 4.078 -4.059 -17.393 1.00 0.00 H new ATOM 131 N GLU A 9 -0.364 -6.809 -17.669 1.00 0.00 N ATOM 132 CA GLU A 9 0.375 -7.469 -18.732 1.00 0.00 C ATOM 133 C GLU A 9 1.840 -7.063 -18.601 1.00 0.00 C ATOM 134 O GLU A 9 2.504 -7.411 -17.628 1.00 0.00 O ATOM 135 CB GLU A 9 -0.271 -7.117 -20.101 1.00 0.00 C ATOM 136 CG GLU A 9 0.111 -8.014 -21.307 1.00 0.00 C ATOM 137 CD GLU A 9 -0.943 -7.908 -22.407 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.555 -6.811 -22.516 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.151 -8.914 -23.137 1.00 0.00 O ATOM 0 H GLU A 9 0.016 -5.880 -17.490 1.00 0.00 H new ATOM 0 HA GLU A 9 0.334 -8.556 -18.659 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.354 -7.149 -19.984 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.007 -6.088 -20.346 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.084 -7.714 -21.697 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.203 -9.050 -20.982 1.00 0.00 H new ATOM 146 N ASP A 10 2.376 -6.310 -19.581 1.00 0.00 N ATOM 147 CA ASP A 10 3.754 -5.832 -19.612 1.00 0.00 C ATOM 148 C ASP A 10 3.740 -4.399 -20.097 1.00 0.00 C ATOM 149 O ASP A 10 3.996 -3.477 -19.322 1.00 0.00 O ATOM 150 CB ASP A 10 4.726 -6.757 -20.434 1.00 0.00 C ATOM 151 CG ASP A 10 4.133 -7.339 -21.716 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.337 -6.635 -22.397 1.00 0.00 O ATOM 153 OD2 ASP A 10 4.496 -8.495 -22.046 1.00 0.00 O ATOM 0 H ASP A 10 1.837 -6.013 -20.394 1.00 0.00 H new ATOM 0 HA ASP A 10 4.166 -5.871 -18.604 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.617 -6.185 -20.691 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.048 -7.579 -19.795 1.00 0.00 H new ATOM 158 N MET A 11 3.428 -4.187 -21.405 1.00 0.00 N ATOM 159 CA MET A 11 3.321 -2.950 -22.197 1.00 0.00 C ATOM 160 C MET A 11 2.406 -1.796 -21.726 1.00 0.00 C ATOM 161 O MET A 11 1.842 -1.029 -22.507 1.00 0.00 O ATOM 162 CB MET A 11 2.943 -3.351 -23.651 1.00 0.00 C ATOM 163 CG MET A 11 1.615 -4.137 -23.788 1.00 0.00 C ATOM 164 SD MET A 11 0.647 -3.683 -25.260 1.00 0.00 S ATOM 165 CE MET A 11 -0.678 -4.871 -24.903 1.00 0.00 C ATOM 0 H MET A 11 3.220 -4.992 -21.997 1.00 0.00 H new ATOM 0 HA MET A 11 4.305 -2.496 -22.077 1.00 0.00 H new ATOM 0 HB2 MET A 11 2.877 -2.447 -24.256 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.750 -3.954 -24.067 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.836 -5.204 -23.824 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.009 -3.967 -22.898 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.442 -4.808 -25.678 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.266 -5.880 -24.881 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.123 -4.640 -23.935 1.00 0.00 H new ATOM 175 N MET A 12 2.261 -1.674 -20.392 1.00 0.00 N ATOM 176 CA MET A 12 1.480 -0.700 -19.672 1.00 0.00 C ATOM 177 C MET A 12 1.976 -0.673 -18.232 1.00 0.00 C ATOM 178 O MET A 12 1.239 -0.921 -17.284 1.00 0.00 O ATOM 179 CB MET A 12 -0.065 -0.951 -19.758 1.00 0.00 C ATOM 180 CG MET A 12 -0.571 -2.379 -19.427 1.00 0.00 C ATOM 181 SD MET A 12 -2.230 -2.420 -18.665 1.00 0.00 S ATOM 182 CE MET A 12 -1.742 -2.053 -16.949 1.00 0.00 C ATOM 0 H MET A 12 2.734 -2.316 -19.756 1.00 0.00 H new ATOM 0 HA MET A 12 1.621 0.275 -20.138 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.559 -0.253 -19.082 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.392 -0.702 -20.768 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.589 -2.969 -20.343 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.139 -2.858 -18.753 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.193 -2.784 -16.278 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.657 -2.101 -16.861 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.084 -1.054 -16.679 1.00 0.00 H new ATOM 192 N GLU A 13 3.282 -0.356 -18.001 1.00 0.00 N ATOM 193 CA GLU A 13 3.932 -0.279 -16.684 1.00 0.00 C ATOM 194 C GLU A 13 3.397 0.883 -15.799 1.00 0.00 C ATOM 195 O GLU A 13 2.744 1.800 -16.302 1.00 0.00 O ATOM 196 CB GLU A 13 5.468 -0.087 -16.871 1.00 0.00 C ATOM 197 CG GLU A 13 6.212 -1.374 -17.293 1.00 0.00 C ATOM 198 CD GLU A 13 7.419 -1.055 -18.164 1.00 0.00 C ATOM 199 OE1 GLU A 13 7.178 -0.471 -19.256 1.00 0.00 O ATOM 200 OE2 GLU A 13 8.574 -1.387 -17.777 1.00 0.00 O ATOM 0 H GLU A 13 3.924 -0.141 -18.764 1.00 0.00 H new ATOM 0 HA GLU A 13 3.704 -1.215 -16.173 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.639 0.683 -17.623 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.895 0.279 -15.937 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.535 -1.917 -16.405 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.531 -2.028 -17.837 1.00 0.00 H new ATOM 207 N GLU A 14 3.644 0.880 -14.462 1.00 0.00 N ATOM 208 CA GLU A 14 3.208 1.878 -13.499 1.00 0.00 C ATOM 209 C GLU A 14 3.764 3.313 -13.576 1.00 0.00 C ATOM 210 O GLU A 14 4.461 3.732 -14.499 1.00 0.00 O ATOM 211 CB GLU A 14 3.437 1.299 -12.073 1.00 0.00 C ATOM 212 CG GLU A 14 3.025 -0.185 -11.906 1.00 0.00 C ATOM 213 CD GLU A 14 4.241 -1.085 -12.011 1.00 0.00 C ATOM 214 OE1 GLU A 14 4.837 -1.103 -13.121 1.00 0.00 O ATOM 215 OE2 GLU A 14 4.571 -1.752 -10.998 1.00 0.00 O ATOM 0 H GLU A 14 4.183 0.134 -14.023 1.00 0.00 H new ATOM 0 HA GLU A 14 2.163 2.043 -13.763 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.492 1.400 -11.819 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.878 1.901 -11.357 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.541 -0.328 -10.940 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.297 -0.455 -12.671 1.00 0.00 H new ATOM 222 N ASN A 15 3.438 4.129 -12.550 1.00 0.00 N ATOM 223 CA ASN A 15 3.862 5.509 -12.444 1.00 0.00 C ATOM 224 C ASN A 15 3.927 5.872 -10.938 1.00 0.00 C ATOM 225 O ASN A 15 3.475 5.130 -10.073 1.00 0.00 O ATOM 226 CB ASN A 15 2.837 6.449 -13.158 1.00 0.00 C ATOM 227 CG ASN A 15 3.567 7.617 -13.792 1.00 0.00 C ATOM 228 OD1 ASN A 15 3.441 7.826 -15.114 1.00 0.00 O flip ATOM 229 ND2 ASN A 15 4.259 8.348 -13.096 1.00 0.00 N flip ATOM 0 H ASN A 15 2.861 3.824 -11.766 1.00 0.00 H new ATOM 0 HA ASN A 15 4.835 5.636 -12.918 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.290 5.894 -13.920 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.103 6.814 -12.440 1.00 0.00 H new ATOM 0 HD21 ASN A 15 4.341 8.171 -12.095 1.00 0.00 H new ATOM 0 HD22 ASN A 15 4.754 9.134 -13.517 1.00 0.00 H new HETATM 236 N NH2 A 16 4.472 7.061 -10.609 1.00 0.00 N TER 239 NH2 A 16