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+ 178:sc= -0.368! (180deg=-0.467!) USER MOD Single : A 5 GLN : amide:sc= 1.19 K(o=1.2,f=-0.17) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -137:sc=-0.000228 (180deg=-0.0173) USER MOD Single : A 12 MET CE :methyl -116:sc= -0.427 (180deg=-0.441) USER MOD Single : A 15 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.043 -2.117 1.585 1.00 0.00 N ATOM 2 CA MET A 1 10.525 -0.706 1.395 1.00 0.00 C ATOM 3 C MET A 1 9.507 0.220 0.714 1.00 0.00 C ATOM 4 O MET A 1 9.802 1.341 0.306 1.00 0.00 O ATOM 5 CB MET A 1 11.878 -0.747 0.626 1.00 0.00 C ATOM 6 CG MET A 1 13.002 -1.501 1.369 1.00 0.00 C ATOM 7 SD MET A 1 14.602 -1.380 0.523 1.00 0.00 S ATOM 8 CE MET A 1 15.507 -2.360 1.754 1.00 0.00 C ATOM 0 H1 MET A 1 10.798 -2.686 2.019 1.00 0.00 H new ATOM 0 H2 MET A 1 9.208 -2.118 2.205 1.00 0.00 H new ATOM 0 H3 MET A 1 9.789 -2.524 0.662 1.00 0.00 H new ATOM 0 HA MET A 1 10.664 -0.265 2.382 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.718 -1.218 -0.344 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.206 0.275 0.434 1.00 0.00 H new ATOM 0 HG2 MET A 1 13.098 -1.100 2.378 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.726 -2.551 1.468 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.553 -2.439 1.459 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.440 -1.873 2.727 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.072 -3.357 1.817 1.00 0.00 H new ATOM 20 N GLU A 2 8.263 -0.282 0.562 1.00 0.00 N ATOM 21 CA GLU A 2 7.086 0.269 -0.062 1.00 0.00 C ATOM 22 C GLU A 2 6.094 0.876 0.945 1.00 0.00 C ATOM 23 O GLU A 2 4.963 1.216 0.608 1.00 0.00 O ATOM 24 CB GLU A 2 6.428 -0.913 -0.856 1.00 0.00 C ATOM 25 CG GLU A 2 7.395 -1.768 -1.753 1.00 0.00 C ATOM 26 CD GLU A 2 8.413 -2.611 -0.982 1.00 0.00 C ATOM 27 OE1 GLU A 2 8.057 -3.180 0.077 1.00 0.00 O ATOM 28 OE2 GLU A 2 9.629 -2.522 -1.278 1.00 0.00 O ATOM 0 H GLU A 2 8.056 -1.210 0.932 1.00 0.00 H new ATOM 0 HA GLU A 2 7.363 1.098 -0.712 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.945 -1.579 -0.141 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.643 -0.504 -1.492 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.796 -2.430 -2.378 1.00 0.00 H new ATOM 0 HG3 GLU A 2 7.933 -1.097 -2.423 1.00 0.00 H new ATOM 35 N GLU A 3 6.504 1.007 2.231 1.00 0.00 N ATOM 36 CA GLU A 3 5.759 1.526 3.381 1.00 0.00 C ATOM 37 C GLU A 3 5.913 3.041 3.583 1.00 0.00 C ATOM 38 O GLU A 3 5.197 3.705 4.330 1.00 0.00 O ATOM 39 CB GLU A 3 6.194 0.772 4.688 1.00 0.00 C ATOM 40 CG GLU A 3 6.684 -0.702 4.509 1.00 0.00 C ATOM 41 CD GLU A 3 8.104 -0.839 3.980 1.00 0.00 C ATOM 42 OE1 GLU A 3 8.759 0.200 3.711 1.00 0.00 O ATOM 43 OE2 GLU A 3 8.564 -1.980 3.725 1.00 0.00 O ATOM 0 H GLU A 3 7.446 0.725 2.502 1.00 0.00 H new ATOM 0 HA GLU A 3 4.705 1.345 3.168 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.993 1.343 5.162 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.351 0.770 5.378 1.00 0.00 H new ATOM 0 HG2 GLU A 3 6.618 -1.212 5.470 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.006 -1.216 3.828 1.00 0.00 H new ATOM 50 N LEU A 4 6.907 3.627 2.894 1.00 0.00 N ATOM 51 CA LEU A 4 7.292 5.016 2.898 1.00 0.00 C ATOM 52 C LEU A 4 6.670 5.809 1.736 1.00 0.00 C ATOM 53 O LEU A 4 6.972 5.602 0.564 1.00 0.00 O ATOM 54 CB LEU A 4 8.850 5.028 2.843 1.00 0.00 C ATOM 55 CG LEU A 4 9.581 6.250 3.446 1.00 0.00 C ATOM 56 CD1 LEU A 4 9.119 7.588 2.870 1.00 0.00 C ATOM 57 CD2 LEU A 4 9.472 6.294 4.973 1.00 0.00 C ATOM 0 H LEU A 4 7.502 3.079 2.272 1.00 0.00 H new ATOM 0 HA LEU A 4 6.922 5.514 3.794 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.211 4.136 3.354 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.149 4.940 1.799 1.00 0.00 H new ATOM 0 HG LEU A 4 10.624 6.109 3.162 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.676 8.398 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.297 7.602 1.795 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.054 7.719 3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.001 7.169 5.350 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.422 6.352 5.261 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.915 5.392 5.396 1.00 0.00 H new ATOM 69 N GLN A 5 5.800 6.784 2.060 1.00 0.00 N ATOM 70 CA GLN A 5 5.148 7.679 1.115 1.00 0.00 C ATOM 71 C GLN A 5 5.329 9.094 1.650 1.00 0.00 C ATOM 72 O GLN A 5 5.717 9.288 2.804 1.00 0.00 O ATOM 73 CB GLN A 5 3.652 7.336 0.855 1.00 0.00 C ATOM 74 CG GLN A 5 2.690 7.453 2.066 1.00 0.00 C ATOM 75 CD GLN A 5 1.255 7.128 1.646 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.790 5.994 1.752 1.00 0.00 O ATOM 77 NE2 GLN A 5 0.518 8.138 1.152 1.00 0.00 N ATOM 0 H GLN A 5 5.529 6.968 3.026 1.00 0.00 H new ATOM 0 HA GLN A 5 5.612 7.569 0.135 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.285 7.991 0.065 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.598 6.316 0.475 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.007 6.772 2.856 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.735 8.461 2.477 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.921 9.072 1.072 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.444 7.971 0.857 1.00 0.00 H new ATOM 86 N ASP A 6 5.047 10.110 0.815 1.00 0.00 N ATOM 87 CA ASP A 6 5.099 11.566 0.956 1.00 0.00 C ATOM 88 C ASP A 6 4.654 12.198 2.285 1.00 0.00 C ATOM 89 O ASP A 6 5.366 12.934 2.964 1.00 0.00 O ATOM 90 CB ASP A 6 4.242 12.148 -0.203 1.00 0.00 C ATOM 91 CG ASP A 6 4.633 11.556 -1.549 1.00 0.00 C ATOM 92 OD1 ASP A 6 4.426 10.328 -1.748 1.00 0.00 O ATOM 93 OD2 ASP A 6 5.169 12.322 -2.382 1.00 0.00 O ATOM 0 H ASP A 6 4.726 9.881 -0.126 1.00 0.00 H new ATOM 0 HA ASP A 6 6.159 11.819 0.929 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.188 11.948 -0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.361 13.231 -0.234 1.00 0.00 H new ATOM 98 N ASP A 7 3.416 11.881 2.678 1.00 0.00 N ATOM 99 CA ASP A 7 2.610 12.250 3.844 1.00 0.00 C ATOM 100 C ASP A 7 3.176 11.981 5.266 1.00 0.00 C ATOM 101 O ASP A 7 2.448 11.672 6.208 1.00 0.00 O ATOM 102 CB ASP A 7 1.219 11.553 3.716 1.00 0.00 C ATOM 103 CG ASP A 7 0.729 11.531 2.283 1.00 0.00 C ATOM 104 OD1 ASP A 7 1.261 10.678 1.522 1.00 0.00 O ATOM 105 OD2 ASP A 7 -0.159 12.334 1.929 1.00 0.00 O ATOM 0 H ASP A 7 2.871 11.256 2.084 1.00 0.00 H new ATOM 0 HA ASP A 7 2.581 13.339 3.798 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.288 10.532 4.092 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.493 12.074 4.340 1.00 0.00 H new ATOM 110 N TYR A 8 4.508 12.090 5.464 1.00 0.00 N ATOM 111 CA TYR A 8 5.150 11.859 6.753 1.00 0.00 C ATOM 112 C TYR A 8 6.264 12.875 7.088 1.00 0.00 C ATOM 113 O TYR A 8 6.157 13.704 7.982 1.00 0.00 O ATOM 114 CB TYR A 8 5.478 10.311 6.961 1.00 0.00 C ATOM 115 CG TYR A 8 6.930 9.943 6.854 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.646 9.896 5.646 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.605 9.717 8.050 1.00 0.00 C ATOM 118 CE1 TYR A 8 9.020 9.636 5.680 1.00 0.00 C ATOM 119 CE2 TYR A 8 8.971 9.455 8.072 1.00 0.00 C ATOM 120 CZ TYR A 8 9.688 9.415 6.883 1.00 0.00 C ATOM 121 OH TYR A 8 11.076 9.205 6.896 1.00 0.00 O ATOM 0 H TYR A 8 5.161 12.343 4.723 1.00 0.00 H new ATOM 0 HA TYR A 8 4.434 12.085 7.543 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.115 10.008 7.943 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.919 9.736 6.223 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.143 10.058 4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.057 9.746 8.980 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.575 9.606 4.754 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.473 9.283 9.012 1.00 0.00 H new ATOM 0 HH TYR A 8 11.378 9.068 7.818 1.00 0.00 H new ATOM 131 N GLU A 9 7.391 12.737 6.364 1.00 0.00 N ATOM 132 CA GLU A 9 8.703 13.382 6.336 1.00 0.00 C ATOM 133 C GLU A 9 9.458 13.676 7.636 1.00 0.00 C ATOM 134 O GLU A 9 10.235 14.619 7.743 1.00 0.00 O ATOM 135 CB GLU A 9 8.900 14.336 5.156 1.00 0.00 C ATOM 136 CG GLU A 9 8.788 13.555 3.819 1.00 0.00 C ATOM 137 CD GLU A 9 9.311 14.348 2.629 1.00 0.00 C ATOM 138 OE1 GLU A 9 8.822 15.479 2.395 1.00 0.00 O ATOM 139 OE2 GLU A 9 10.226 13.808 1.955 1.00 0.00 O ATOM 0 H GLU A 9 7.384 12.018 5.640 1.00 0.00 H new ATOM 0 HA GLU A 9 9.336 12.523 6.114 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.151 15.127 5.188 1.00 0.00 H new ATOM 0 HB3 GLU A 9 9.876 14.817 5.225 1.00 0.00 H new ATOM 0 HG2 GLU A 9 9.344 12.621 3.901 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.745 13.290 3.644 1.00 0.00 H new ATOM 146 N ASP A 10 9.229 12.809 8.649 1.00 0.00 N ATOM 147 CA ASP A 10 9.836 12.871 9.968 1.00 0.00 C ATOM 148 C ASP A 10 9.806 11.500 10.672 1.00 0.00 C ATOM 149 O ASP A 10 10.803 10.782 10.768 1.00 0.00 O ATOM 150 CB ASP A 10 9.135 14.012 10.787 1.00 0.00 C ATOM 151 CG ASP A 10 9.670 14.214 12.197 1.00 0.00 C ATOM 152 OD1 ASP A 10 10.862 14.576 12.334 1.00 0.00 O ATOM 153 OD2 ASP A 10 8.877 13.984 13.145 1.00 0.00 O ATOM 0 H ASP A 10 8.588 12.021 8.550 1.00 0.00 H new ATOM 0 HA ASP A 10 10.895 13.117 9.883 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.238 14.948 10.238 1.00 0.00 H new ATOM 0 HB3 ASP A 10 8.069 13.793 10.847 1.00 0.00 H new ATOM 158 N MET A 11 8.629 11.068 11.171 1.00 0.00 N ATOM 159 CA MET A 11 8.444 9.810 11.886 1.00 0.00 C ATOM 160 C MET A 11 7.027 9.288 11.675 1.00 0.00 C ATOM 161 O MET A 11 6.123 10.047 11.341 1.00 0.00 O ATOM 162 CB MET A 11 8.708 10.041 13.408 1.00 0.00 C ATOM 163 CG MET A 11 8.982 8.775 14.256 1.00 0.00 C ATOM 164 SD MET A 11 8.312 8.834 15.948 1.00 0.00 S ATOM 165 CE MET A 11 6.576 8.507 15.508 1.00 0.00 C ATOM 0 H MET A 11 7.767 11.605 11.080 1.00 0.00 H new ATOM 0 HA MET A 11 9.146 9.070 11.503 1.00 0.00 H new ATOM 0 HB2 MET A 11 9.561 10.712 13.509 1.00 0.00 H new ATOM 0 HB3 MET A 11 7.845 10.556 13.831 1.00 0.00 H new ATOM 0 HG2 MET A 11 8.559 7.912 13.742 1.00 0.00 H new ATOM 0 HG3 MET A 11 10.059 8.617 14.311 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.925 9.171 16.077 1.00 0.00 H new ATOM 0 HE2 MET A 11 6.431 8.683 14.442 1.00 0.00 H new ATOM 0 HE3 MET A 11 6.331 7.471 15.741 1.00 0.00 H new ATOM 175 N MET A 12 6.816 7.970 11.860 1.00 0.00 N ATOM 176 CA MET A 12 5.554 7.266 11.725 1.00 0.00 C ATOM 177 C MET A 12 5.765 5.872 12.315 1.00 0.00 C ATOM 178 O MET A 12 6.801 5.234 12.117 1.00 0.00 O ATOM 179 CB MET A 12 4.969 7.268 10.276 1.00 0.00 C ATOM 180 CG MET A 12 5.929 6.864 9.136 1.00 0.00 C ATOM 181 SD MET A 12 5.990 5.096 8.750 1.00 0.00 S ATOM 182 CE MET A 12 7.151 5.392 7.391 1.00 0.00 C ATOM 0 H MET A 12 7.576 7.343 12.123 1.00 0.00 H new ATOM 0 HA MET A 12 4.774 7.790 12.277 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.113 6.593 10.254 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.592 8.268 10.064 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.640 7.404 8.234 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.934 7.195 9.398 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.684 5.113 6.446 1.00 0.00 H new ATOM 0 HE2 MET A 12 7.419 6.448 7.365 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.049 4.793 7.543 1.00 0.00 H new ATOM 192 N GLU A 13 4.793 5.379 13.098 1.00 0.00 N ATOM 193 CA GLU A 13 4.746 4.108 13.813 1.00 0.00 C ATOM 194 C GLU A 13 4.181 2.917 13.018 1.00 0.00 C ATOM 195 O GLU A 13 3.118 2.361 13.296 1.00 0.00 O ATOM 196 CB GLU A 13 4.020 4.312 15.182 1.00 0.00 C ATOM 197 CG GLU A 13 2.657 5.066 15.132 1.00 0.00 C ATOM 198 CD GLU A 13 2.819 6.567 14.914 1.00 0.00 C ATOM 199 OE1 GLU A 13 3.154 7.275 15.892 1.00 0.00 O ATOM 200 OE2 GLU A 13 2.702 6.991 13.734 1.00 0.00 O ATOM 0 H GLU A 13 3.941 5.917 13.257 1.00 0.00 H new ATOM 0 HA GLU A 13 5.782 3.813 13.982 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.854 3.333 15.631 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.689 4.858 15.847 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.047 4.651 14.330 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.118 4.895 16.064 1.00 0.00 H new ATOM 207 N GLU A 14 4.924 2.461 11.981 1.00 0.00 N ATOM 208 CA GLU A 14 4.565 1.332 11.117 1.00 0.00 C ATOM 209 C GLU A 14 4.738 -0.078 11.709 1.00 0.00 C ATOM 210 O GLU A 14 5.685 -0.407 12.420 1.00 0.00 O ATOM 211 CB GLU A 14 5.128 1.479 9.687 1.00 0.00 C ATOM 212 CG GLU A 14 3.996 1.613 8.624 1.00 0.00 C ATOM 213 CD GLU A 14 3.194 0.335 8.419 1.00 0.00 C ATOM 214 OE1 GLU A 14 2.357 0.003 9.303 1.00 0.00 O ATOM 215 OE2 GLU A 14 3.451 -0.379 7.425 1.00 0.00 O ATOM 0 H GLU A 14 5.814 2.887 11.723 1.00 0.00 H new ATOM 0 HA GLU A 14 3.480 1.409 11.045 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.775 2.355 9.640 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.747 0.613 9.450 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.319 2.412 8.926 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.437 1.911 7.673 1.00 0.00 H new ATOM 222 N ASN A 15 3.765 -0.930 11.374 1.00 0.00 N ATOM 223 CA ASN A 15 3.607 -2.325 11.734 1.00 0.00 C ATOM 224 C ASN A 15 3.773 -3.204 10.452 1.00 0.00 C ATOM 225 O ASN A 15 4.289 -4.323 10.504 1.00 0.00 O ATOM 226 CB ASN A 15 2.199 -2.583 12.338 1.00 0.00 C ATOM 227 CG ASN A 15 2.038 -2.001 13.736 1.00 0.00 C ATOM 228 OD1 ASN A 15 1.914 -2.738 14.713 1.00 0.00 O ATOM 229 ND2 ASN A 15 1.991 -0.661 13.871 1.00 0.00 N ATOM 0 H ASN A 15 2.994 -0.618 10.783 1.00 0.00 H new ATOM 0 HA ASN A 15 4.362 -2.581 12.477 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.443 -2.152 11.681 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.016 -3.657 12.374 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.851 -0.246 14.792 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.095 -0.062 13.052 1.00 0.00 H new HETATM 236 N NH2 A 16 3.302 -2.702 9.287 1.00 0.00 N TER 239 NH2 A 16