USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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+ -157:sc= 1.08 (180deg=0.892) USER MOD Single : A 5 GLN : amide:sc= 0.233 K(o=0.23,f=-6.2!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -133:sc= 0 (180deg=-0.155) USER MOD Single : A 12 MET CE :methyl -135:sc= -0.253 (180deg=-1.63) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.790 -17.534 -17.766 1.00 0.00 N ATOM 2 CA MET A 1 5.384 -17.258 -16.417 1.00 0.00 C ATOM 3 C MET A 1 5.809 -15.824 -16.480 1.00 0.00 C ATOM 4 O MET A 1 6.870 -15.510 -17.012 1.00 0.00 O ATOM 5 CB MET A 1 6.558 -18.223 -16.084 1.00 0.00 C ATOM 6 CG MET A 1 7.060 -18.098 -14.628 1.00 0.00 C ATOM 7 SD MET A 1 8.294 -19.352 -14.155 1.00 0.00 S ATOM 8 CE MET A 1 7.158 -20.492 -13.309 1.00 0.00 C ATOM 0 H1 MET A 1 4.136 -18.340 -17.699 1.00 0.00 H new ATOM 0 H2 MET A 1 4.272 -16.695 -18.096 1.00 0.00 H new ATOM 0 H3 MET A 1 5.549 -17.759 -18.440 1.00 0.00 H new ATOM 0 HA MET A 1 4.671 -17.428 -15.610 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.237 -19.249 -16.263 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.386 -18.024 -16.764 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.493 -17.107 -14.488 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.207 -18.171 -13.954 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.716 -21.349 -12.933 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.679 -19.977 -12.476 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.397 -20.834 -14.010 1.00 0.00 H new ATOM 20 N GLU A 2 4.944 -14.938 -15.943 1.00 0.00 N ATOM 21 CA GLU A 2 5.096 -13.501 -15.890 1.00 0.00 C ATOM 22 C GLU A 2 5.231 -12.972 -14.469 1.00 0.00 C ATOM 23 O GLU A 2 4.607 -13.455 -13.523 1.00 0.00 O ATOM 24 CB GLU A 2 3.831 -12.820 -16.543 1.00 0.00 C ATOM 25 CG GLU A 2 3.265 -13.475 -17.845 1.00 0.00 C ATOM 26 CD GLU A 2 2.532 -14.801 -17.596 1.00 0.00 C ATOM 27 OE1 GLU A 2 1.614 -14.860 -16.736 1.00 0.00 O ATOM 28 OE2 GLU A 2 2.954 -15.820 -18.219 1.00 0.00 O ATOM 0 H GLU A 2 4.072 -15.245 -15.512 1.00 0.00 H new ATOM 0 HA GLU A 2 6.011 -13.261 -16.431 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.034 -12.802 -15.799 1.00 0.00 H new ATOM 0 HB3 GLU A 2 4.082 -11.783 -16.767 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.581 -12.776 -18.326 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.086 -13.648 -18.541 1.00 0.00 H new ATOM 35 N GLU A 3 6.077 -11.925 -14.298 1.00 0.00 N ATOM 36 CA GLU A 3 6.432 -11.184 -13.104 1.00 0.00 C ATOM 37 C GLU A 3 5.430 -10.039 -12.885 1.00 0.00 C ATOM 38 O GLU A 3 5.757 -8.854 -12.819 1.00 0.00 O ATOM 39 CB GLU A 3 7.880 -10.656 -13.334 1.00 0.00 C ATOM 40 CG GLU A 3 8.171 -9.950 -14.697 1.00 0.00 C ATOM 41 CD GLU A 3 8.511 -10.935 -15.806 1.00 0.00 C ATOM 42 OE1 GLU A 3 9.702 -11.308 -15.969 1.00 0.00 O ATOM 43 OE2 GLU A 3 7.522 -11.344 -16.467 1.00 0.00 O ATOM 0 H GLU A 3 6.577 -11.551 -15.105 1.00 0.00 H new ATOM 0 HA GLU A 3 6.397 -11.803 -12.208 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.116 -9.956 -12.533 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.567 -11.497 -13.235 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.301 -9.364 -14.991 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.998 -9.251 -14.571 1.00 0.00 H new ATOM 50 N LEU A 4 4.139 -10.429 -12.785 1.00 0.00 N ATOM 51 CA LEU A 4 2.971 -9.619 -12.598 1.00 0.00 C ATOM 52 C LEU A 4 2.064 -10.417 -11.636 1.00 0.00 C ATOM 53 O LEU A 4 2.349 -11.572 -11.331 1.00 0.00 O ATOM 54 CB LEU A 4 2.474 -9.398 -14.059 1.00 0.00 C ATOM 55 CG LEU A 4 1.090 -9.827 -14.516 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.037 -8.891 -13.981 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.037 -9.657 -16.029 1.00 0.00 C ATOM 0 H LEU A 4 3.894 -11.418 -12.842 1.00 0.00 H new ATOM 0 HA LEU A 4 3.066 -8.637 -12.134 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.553 -8.329 -14.259 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.189 -9.898 -14.712 1.00 0.00 H new ATOM 0 HG LEU A 4 0.912 -10.847 -14.177 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.946 -9.217 -14.321 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.065 -8.897 -12.891 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.230 -7.881 -14.344 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.055 -9.956 -16.395 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.216 -8.613 -16.284 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.802 -10.280 -16.492 1.00 0.00 H new ATOM 69 N GLN A 5 0.944 -9.840 -11.117 1.00 0.00 N ATOM 70 CA GLN A 5 0.001 -10.461 -10.202 1.00 0.00 C ATOM 71 C GLN A 5 -1.210 -11.106 -10.886 1.00 0.00 C ATOM 72 O GLN A 5 -1.245 -12.318 -11.078 1.00 0.00 O ATOM 73 CB GLN A 5 -0.451 -9.434 -9.106 1.00 0.00 C ATOM 74 CG GLN A 5 -0.030 -7.950 -9.271 1.00 0.00 C ATOM 75 CD GLN A 5 -0.751 -7.246 -10.420 1.00 0.00 C ATOM 76 OE1 GLN A 5 -1.787 -7.639 -10.939 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.145 -6.143 -10.898 1.00 0.00 N ATOM 0 H GLN A 5 0.681 -8.883 -11.350 1.00 0.00 H new ATOM 0 HA GLN A 5 0.536 -11.286 -9.732 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.539 -9.467 -9.048 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.070 -9.783 -8.146 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.231 -7.416 -8.342 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.046 -7.900 -9.440 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.719 -5.810 -10.470 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.550 -5.641 -11.688 1.00 0.00 H new ATOM 86 N ASP A 6 -2.238 -10.304 -11.265 1.00 0.00 N ATOM 87 CA ASP A 6 -3.451 -10.789 -11.914 1.00 0.00 C ATOM 88 C ASP A 6 -3.867 -9.950 -13.116 1.00 0.00 C ATOM 89 O ASP A 6 -3.764 -10.389 -14.258 1.00 0.00 O ATOM 90 CB ASP A 6 -4.656 -10.822 -10.905 1.00 0.00 C ATOM 91 CG ASP A 6 -4.415 -11.791 -9.765 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.843 -11.352 -8.728 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.836 -12.974 -9.893 1.00 0.00 O ATOM 0 H ASP A 6 -2.233 -9.294 -11.120 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.209 -11.793 -12.261 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.820 -9.822 -10.503 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.565 -11.105 -11.435 1.00 0.00 H new ATOM 98 N ASP A 7 -4.365 -8.708 -12.874 1.00 0.00 N ATOM 99 CA ASP A 7 -4.835 -7.744 -13.863 1.00 0.00 C ATOM 100 C ASP A 7 -3.789 -6.698 -14.280 1.00 0.00 C ATOM 101 O ASP A 7 -3.759 -5.572 -13.777 1.00 0.00 O ATOM 102 CB ASP A 7 -6.122 -7.082 -13.263 1.00 0.00 C ATOM 103 CG ASP A 7 -7.103 -6.593 -14.315 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.006 -7.023 -15.493 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.980 -5.776 -13.931 1.00 0.00 O ATOM 0 H ASP A 7 -4.447 -8.348 -11.923 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.049 -8.266 -14.795 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.624 -7.803 -12.618 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.828 -6.242 -12.634 1.00 0.00 H new ATOM 110 N TYR A 8 -2.899 -7.087 -15.228 1.00 0.00 N ATOM 111 CA TYR A 8 -1.817 -6.302 -15.791 1.00 0.00 C ATOM 112 C TYR A 8 -1.268 -7.238 -16.864 1.00 0.00 C ATOM 113 O TYR A 8 -1.659 -8.404 -16.878 1.00 0.00 O ATOM 114 CB TYR A 8 -0.924 -5.649 -14.651 1.00 0.00 C ATOM 115 CG TYR A 8 0.496 -5.366 -14.994 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.789 -4.557 -16.047 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.530 -5.935 -14.303 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.081 -4.327 -16.407 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.827 -5.713 -14.653 1.00 0.00 C ATOM 120 CZ TYR A 8 3.122 -4.897 -15.721 1.00 0.00 C ATOM 121 OH TYR A 8 4.452 -4.646 -16.114 1.00 0.00 O ATOM 0 H TYR A 8 -2.937 -8.022 -15.633 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.039 -5.364 -16.299 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.393 -4.714 -14.345 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.939 -6.311 -13.785 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.012 -4.092 -16.603 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.313 -6.575 -13.461 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.290 -3.683 -17.249 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.625 -6.178 -14.092 1.00 0.00 H new ATOM 0 HH TYR A 8 5.065 -5.127 -15.520 1.00 0.00 H new ATOM 131 N GLU A 9 -0.375 -6.746 -17.757 1.00 0.00 N ATOM 132 CA GLU A 9 0.278 -7.441 -18.856 1.00 0.00 C ATOM 133 C GLU A 9 1.484 -6.552 -19.118 1.00 0.00 C ATOM 134 O GLU A 9 1.309 -5.338 -19.240 1.00 0.00 O ATOM 135 CB GLU A 9 -0.562 -7.516 -20.184 1.00 0.00 C ATOM 136 CG GLU A 9 -1.814 -8.437 -20.183 1.00 0.00 C ATOM 137 CD GLU A 9 -2.518 -8.385 -21.539 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.118 -9.174 -22.437 1.00 0.00 O ATOM 139 OE2 GLU A 9 -3.460 -7.565 -21.700 1.00 0.00 O ATOM 0 H GLU A 9 -0.079 -5.771 -17.709 1.00 0.00 H new ATOM 0 HA GLU A 9 0.472 -8.480 -18.589 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.886 -6.506 -20.436 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.100 -7.847 -20.984 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.519 -9.462 -19.959 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.502 -8.125 -19.397 1.00 0.00 H new ATOM 146 N ASP A 10 2.742 -7.067 -19.220 1.00 0.00 N ATOM 147 CA ASP A 10 3.966 -6.292 -19.468 1.00 0.00 C ATOM 148 C ASP A 10 4.174 -5.703 -20.883 1.00 0.00 C ATOM 149 O ASP A 10 5.227 -5.799 -21.510 1.00 0.00 O ATOM 150 CB ASP A 10 5.214 -7.079 -18.956 1.00 0.00 C ATOM 151 CG ASP A 10 5.254 -8.505 -19.470 1.00 0.00 C ATOM 152 OD1 ASP A 10 4.282 -9.254 -19.162 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.245 -8.849 -20.161 1.00 0.00 O ATOM 0 H ASP A 10 2.924 -8.066 -19.127 1.00 0.00 H new ATOM 0 HA ASP A 10 3.825 -5.383 -18.883 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.120 -6.559 -19.267 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.211 -7.089 -17.866 1.00 0.00 H new ATOM 158 N MET A 11 3.110 -5.043 -21.405 1.00 0.00 N ATOM 159 CA MET A 11 3.007 -4.376 -22.703 1.00 0.00 C ATOM 160 C MET A 11 2.823 -2.878 -22.433 1.00 0.00 C ATOM 161 O MET A 11 2.489 -2.062 -23.294 1.00 0.00 O ATOM 162 CB MET A 11 1.837 -4.968 -23.539 1.00 0.00 C ATOM 163 CG MET A 11 2.042 -4.835 -25.060 1.00 0.00 C ATOM 164 SD MET A 11 0.513 -5.013 -26.033 1.00 0.00 S ATOM 165 CE MET A 11 -0.121 -3.341 -25.713 1.00 0.00 C ATOM 0 H MET A 11 2.240 -4.964 -20.879 1.00 0.00 H new ATOM 0 HA MET A 11 3.909 -4.534 -23.294 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.717 -6.022 -23.287 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.911 -4.466 -23.260 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.484 -3.862 -25.273 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.758 -5.589 -25.387 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.172 -3.398 -25.429 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.449 -2.884 -24.904 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.021 -2.735 -26.614 1.00 0.00 H new ATOM 175 N MET A 12 3.066 -2.532 -21.153 1.00 0.00 N ATOM 176 CA MET A 12 3.003 -1.243 -20.517 1.00 0.00 C ATOM 177 C MET A 12 3.925 -1.370 -19.313 1.00 0.00 C ATOM 178 O MET A 12 4.489 -2.435 -19.058 1.00 0.00 O ATOM 179 CB MET A 12 1.545 -0.855 -20.091 1.00 0.00 C ATOM 180 CG MET A 12 0.883 -1.768 -19.028 1.00 0.00 C ATOM 181 SD MET A 12 -0.776 -1.243 -18.490 1.00 0.00 S ATOM 182 CE MET A 12 -0.481 -1.231 -16.690 1.00 0.00 C ATOM 0 H MET A 12 3.341 -3.248 -20.481 1.00 0.00 H new ATOM 0 HA MET A 12 3.309 -0.445 -21.194 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.559 0.165 -19.707 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.916 -0.852 -20.981 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.815 -2.779 -19.430 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.534 -1.815 -18.155 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.316 -1.713 -16.181 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.439 -1.771 -16.469 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.390 -0.202 -16.343 1.00 0.00 H new ATOM 192 N GLU A 13 4.076 -0.270 -18.542 1.00 0.00 N ATOM 193 CA GLU A 13 4.891 -0.140 -17.338 1.00 0.00 C ATOM 194 C GLU A 13 3.990 -0.163 -16.101 1.00 0.00 C ATOM 195 O GLU A 13 2.853 -0.637 -16.150 1.00 0.00 O ATOM 196 CB GLU A 13 5.697 1.198 -17.437 1.00 0.00 C ATOM 197 CG GLU A 13 7.181 1.107 -17.001 1.00 0.00 C ATOM 198 CD GLU A 13 7.905 2.425 -17.261 1.00 0.00 C ATOM 199 OE1 GLU A 13 7.483 3.444 -16.652 1.00 0.00 O ATOM 200 OE2 GLU A 13 8.873 2.436 -18.067 1.00 0.00 O ATOM 0 H GLU A 13 3.596 0.601 -18.769 1.00 0.00 H new ATOM 0 HA GLU A 13 5.591 -0.971 -17.250 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.659 1.551 -18.467 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.200 1.949 -16.823 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.239 0.858 -15.941 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.676 0.302 -17.545 1.00 0.00 H new ATOM 207 N GLU A 14 4.471 0.351 -14.940 1.00 0.00 N ATOM 208 CA GLU A 14 3.781 0.424 -13.668 1.00 0.00 C ATOM 209 C GLU A 14 3.102 1.791 -13.477 1.00 0.00 C ATOM 210 O GLU A 14 3.600 2.840 -13.887 1.00 0.00 O ATOM 211 CB GLU A 14 4.767 0.108 -12.494 1.00 0.00 C ATOM 212 CG GLU A 14 6.289 0.327 -12.746 1.00 0.00 C ATOM 213 CD GLU A 14 6.988 -0.946 -13.214 1.00 0.00 C ATOM 214 OE1 GLU A 14 6.974 -1.959 -12.466 1.00 0.00 O ATOM 215 OE2 GLU A 14 7.556 -0.902 -14.334 1.00 0.00 O ATOM 0 H GLU A 14 5.411 0.744 -14.886 1.00 0.00 H new ATOM 0 HA GLU A 14 2.994 -0.330 -13.664 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.477 0.719 -11.639 1.00 0.00 H new ATOM 0 HB3 GLU A 14 4.621 -0.933 -12.205 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.422 1.108 -13.495 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.760 0.681 -11.829 1.00 0.00 H new ATOM 222 N ASN A 15 1.910 1.800 -12.832 1.00 0.00 N ATOM 223 CA ASN A 15 1.092 2.961 -12.544 1.00 0.00 C ATOM 224 C ASN A 15 1.755 3.997 -11.564 1.00 0.00 C ATOM 225 O ASN A 15 1.486 4.055 -10.369 1.00 0.00 O ATOM 226 CB ASN A 15 -0.242 2.455 -11.921 1.00 0.00 C ATOM 227 CG ASN A 15 -1.213 1.989 -13.002 1.00 0.00 C ATOM 228 OD1 ASN A 15 -0.866 1.400 -14.014 1.00 0.00 O ATOM 229 ND2 ASN A 15 -2.519 2.243 -12.812 1.00 0.00 N ATOM 0 H ASN A 15 1.486 0.939 -12.487 1.00 0.00 H new ATOM 0 HA ASN A 15 0.945 3.494 -13.484 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.037 1.634 -11.234 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.700 3.253 -11.337 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -3.203 1.945 -13.507 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -2.826 2.734 -11.972 1.00 0.00 H new HETATM 236 N NH2 A 16 2.629 4.888 -12.082 1.00 0.00 N TER 239 NH2 A 16