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+ 179:sc= 1.01 (180deg=0.942) USER MOD Single : A 5 GLN : amide:sc= -0.0493 X(o=-0.049,f=-0.072) USER MOD Single : A 8 TYR OH : rot -149:sc= 1.1 USER MOD Single : A 11 MET CE :methyl -168:sc= 0 (180deg=-0.0957) USER MOD Single : A 12 MET CE :methyl -98:sc= -0.0692 (180deg=-1.49) USER MOD Single : A 15 ASN : amide:sc=-0.00893 K(o=-0.0089,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.806 -18.431 -8.625 1.00 0.00 N ATOM 2 CA MET A 1 7.675 -17.537 -9.468 1.00 0.00 C ATOM 3 C MET A 1 6.783 -16.692 -10.340 1.00 0.00 C ATOM 4 O MET A 1 6.413 -17.085 -11.440 1.00 0.00 O ATOM 5 CB MET A 1 8.665 -18.402 -10.305 1.00 0.00 C ATOM 6 CG MET A 1 9.784 -17.608 -11.011 1.00 0.00 C ATOM 7 SD MET A 1 10.932 -18.666 -11.945 1.00 0.00 S ATOM 8 CE MET A 1 11.762 -17.309 -12.822 1.00 0.00 C ATOM 0 H1 MET A 1 7.406 -19.035 -8.027 1.00 0.00 H new ATOM 0 H2 MET A 1 6.191 -17.849 -8.022 1.00 0.00 H new ATOM 0 H3 MET A 1 6.220 -19.028 -9.243 1.00 0.00 H new ATOM 0 HA MET A 1 8.276 -16.876 -8.843 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.123 -19.142 -9.648 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.099 -18.951 -11.057 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.334 -16.883 -11.690 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.345 -17.043 -10.267 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.532 -17.716 -13.477 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.032 -16.760 -13.417 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.221 -16.635 -12.099 1.00 0.00 H new ATOM 20 N GLU A 2 6.406 -15.496 -9.841 1.00 0.00 N ATOM 21 CA GLU A 2 5.545 -14.545 -10.514 1.00 0.00 C ATOM 22 C GLU A 2 6.239 -13.198 -10.570 1.00 0.00 C ATOM 23 O GLU A 2 6.925 -12.777 -9.637 1.00 0.00 O ATOM 24 CB GLU A 2 4.136 -14.462 -9.818 1.00 0.00 C ATOM 25 CG GLU A 2 4.074 -14.880 -8.314 1.00 0.00 C ATOM 26 CD GLU A 2 4.066 -16.399 -8.124 1.00 0.00 C ATOM 27 OE1 GLU A 2 3.113 -17.097 -8.552 1.00 0.00 O ATOM 28 OE2 GLU A 2 5.081 -16.901 -7.558 1.00 0.00 O ATOM 0 H GLU A 2 6.713 -15.170 -8.924 1.00 0.00 H new ATOM 0 HA GLU A 2 5.361 -14.879 -11.535 1.00 0.00 H new ATOM 0 HB2 GLU A 2 3.774 -13.437 -9.902 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.443 -15.092 -10.376 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.929 -14.456 -7.788 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.178 -14.456 -7.860 1.00 0.00 H new ATOM 35 N GLU A 3 6.053 -12.507 -11.714 1.00 0.00 N ATOM 36 CA GLU A 3 6.555 -11.213 -12.111 1.00 0.00 C ATOM 37 C GLU A 3 5.451 -10.186 -11.969 1.00 0.00 C ATOM 38 O GLU A 3 5.592 -9.130 -11.354 1.00 0.00 O ATOM 39 CB GLU A 3 7.088 -11.278 -13.591 1.00 0.00 C ATOM 40 CG GLU A 3 6.842 -12.586 -14.415 1.00 0.00 C ATOM 41 CD GLU A 3 5.379 -12.848 -14.765 1.00 0.00 C ATOM 42 OE1 GLU A 3 4.592 -13.016 -13.796 1.00 0.00 O ATOM 43 OE2 GLU A 3 5.038 -12.898 -15.973 1.00 0.00 O ATOM 0 H GLU A 3 5.477 -12.907 -12.455 1.00 0.00 H new ATOM 0 HA GLU A 3 7.385 -10.921 -11.468 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.641 -10.450 -14.141 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.163 -11.100 -13.565 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.419 -12.533 -15.338 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.224 -13.435 -13.848 1.00 0.00 H new ATOM 50 N LEU A 4 4.308 -10.539 -12.568 1.00 0.00 N ATOM 51 CA LEU A 4 3.062 -9.836 -12.643 1.00 0.00 C ATOM 52 C LEU A 4 2.071 -10.587 -11.739 1.00 0.00 C ATOM 53 O LEU A 4 2.139 -11.802 -11.565 1.00 0.00 O ATOM 54 CB LEU A 4 2.746 -9.680 -14.163 1.00 0.00 C ATOM 55 CG LEU A 4 1.361 -9.989 -14.735 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.267 -9.166 -14.096 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.329 -9.571 -16.197 1.00 0.00 C ATOM 0 H LEU A 4 4.248 -11.429 -13.062 1.00 0.00 H new ATOM 0 HA LEU A 4 3.036 -8.817 -12.256 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.973 -8.647 -14.428 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.456 -10.310 -14.699 1.00 0.00 H new ATOM 0 HG LEU A 4 1.194 -11.052 -14.564 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.693 -9.428 -14.541 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.238 -9.368 -13.025 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.466 -8.107 -14.260 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.346 -9.787 -16.616 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.530 -8.502 -16.274 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.088 -10.124 -16.750 1.00 0.00 H new ATOM 69 N GLN A 5 1.121 -9.835 -11.120 1.00 0.00 N ATOM 70 CA GLN A 5 0.077 -10.274 -10.207 1.00 0.00 C ATOM 71 C GLN A 5 -1.197 -10.898 -10.824 1.00 0.00 C ATOM 72 O GLN A 5 -1.309 -12.119 -10.877 1.00 0.00 O ATOM 73 CB GLN A 5 -0.236 -9.132 -9.166 1.00 0.00 C ATOM 74 CG GLN A 5 0.383 -7.718 -9.439 1.00 0.00 C ATOM 75 CD GLN A 5 1.860 -7.605 -9.014 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.241 -7.919 -7.893 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.754 -7.131 -9.908 1.00 0.00 N ATOM 0 H GLN A 5 1.079 -8.827 -11.272 1.00 0.00 H new ATOM 0 HA GLN A 5 0.500 -11.140 -9.698 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.318 -9.020 -9.104 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.106 -9.466 -8.186 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.300 -7.492 -10.502 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.199 -6.966 -8.907 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.448 -6.867 -10.844 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.736 -7.037 -9.647 1.00 0.00 H new ATOM 86 N ASP A 6 -2.200 -10.110 -11.294 1.00 0.00 N ATOM 87 CA ASP A 6 -3.427 -10.668 -11.876 1.00 0.00 C ATOM 88 C ASP A 6 -3.886 -9.917 -13.115 1.00 0.00 C ATOM 89 O ASP A 6 -3.714 -10.391 -14.235 1.00 0.00 O ATOM 90 CB ASP A 6 -4.575 -10.849 -10.812 1.00 0.00 C ATOM 91 CG ASP A 6 -4.813 -9.651 -9.892 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.431 -8.504 -10.257 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.409 -9.886 -8.810 1.00 0.00 O ATOM 0 H ASP A 6 -2.173 -9.091 -11.277 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.169 -11.671 -12.215 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.503 -11.071 -11.339 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.342 -11.718 -10.196 1.00 0.00 H new ATOM 98 N ASP A 7 -4.487 -8.715 -12.947 1.00 0.00 N ATOM 99 CA ASP A 7 -4.996 -7.848 -14.018 1.00 0.00 C ATOM 100 C ASP A 7 -3.937 -6.810 -14.391 1.00 0.00 C ATOM 101 O ASP A 7 -3.937 -5.675 -13.916 1.00 0.00 O ATOM 102 CB ASP A 7 -6.354 -7.199 -13.583 1.00 0.00 C ATOM 103 CG ASP A 7 -7.496 -7.867 -14.321 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.459 -7.829 -15.578 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.410 -8.413 -13.649 1.00 0.00 O ATOM 0 H ASP A 7 -4.633 -8.313 -12.021 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.198 -8.438 -14.912 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.491 -7.306 -12.507 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.344 -6.131 -13.799 1.00 0.00 H new ATOM 110 N TYR A 8 -3.002 -7.232 -15.274 1.00 0.00 N ATOM 111 CA TYR A 8 -1.887 -6.465 -15.790 1.00 0.00 C ATOM 112 C TYR A 8 -1.323 -7.327 -16.905 1.00 0.00 C ATOM 113 O TYR A 8 -1.738 -8.476 -17.076 1.00 0.00 O ATOM 114 CB TYR A 8 -1.000 -5.927 -14.599 1.00 0.00 C ATOM 115 CG TYR A 8 0.403 -5.504 -14.876 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.711 -4.615 -15.865 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.424 -6.016 -14.128 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.006 -4.262 -16.091 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.720 -5.669 -14.343 1.00 0.00 C ATOM 120 CZ TYR A 8 3.034 -4.776 -15.338 1.00 0.00 C ATOM 121 OH TYR A 8 4.370 -4.391 -15.579 1.00 0.00 O ATOM 0 H TYR A 8 -3.024 -8.177 -15.657 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.094 -5.506 -16.266 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.520 -5.075 -14.160 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.965 -6.706 -13.837 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.076 -4.190 -16.471 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.194 -6.719 -13.341 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.231 -3.561 -16.881 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.502 -6.095 -13.732 1.00 0.00 H new ATOM 0 HH TYR A 8 4.969 -5.135 -15.360 1.00 0.00 H new ATOM 131 N GLU A 9 -0.371 -6.749 -17.666 1.00 0.00 N ATOM 132 CA GLU A 9 0.350 -7.300 -18.790 1.00 0.00 C ATOM 133 C GLU A 9 1.491 -6.323 -18.983 1.00 0.00 C ATOM 134 O GLU A 9 1.246 -5.153 -19.277 1.00 0.00 O ATOM 135 CB GLU A 9 -0.534 -7.411 -20.072 1.00 0.00 C ATOM 136 CG GLU A 9 0.106 -8.145 -21.281 1.00 0.00 C ATOM 137 CD GLU A 9 -0.798 -8.103 -22.513 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.925 -8.669 -22.468 1.00 0.00 O ATOM 139 OE2 GLU A 9 -0.348 -7.508 -23.529 1.00 0.00 O ATOM 0 H GLU A 9 -0.073 -5.792 -17.475 1.00 0.00 H new ATOM 0 HA GLU A 9 0.684 -8.322 -18.608 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.458 -7.925 -19.808 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.809 -6.405 -20.388 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.066 -7.686 -21.518 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.306 -9.182 -21.012 1.00 0.00 H new ATOM 146 N ASP A 10 2.775 -6.753 -18.808 1.00 0.00 N ATOM 147 CA ASP A 10 4.036 -5.997 -18.922 1.00 0.00 C ATOM 148 C ASP A 10 4.385 -5.338 -20.275 1.00 0.00 C ATOM 149 O ASP A 10 5.462 -5.506 -20.845 1.00 0.00 O ATOM 150 CB ASP A 10 5.206 -6.920 -18.449 1.00 0.00 C ATOM 151 CG ASP A 10 5.116 -7.122 -16.954 1.00 0.00 C ATOM 152 OD1 ASP A 10 4.351 -8.010 -16.505 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.764 -6.325 -16.221 1.00 0.00 O ATOM 0 H ASP A 10 2.958 -7.726 -18.562 1.00 0.00 H new ATOM 0 HA ASP A 10 3.883 -5.127 -18.284 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.154 -7.881 -18.960 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.165 -6.472 -18.709 1.00 0.00 H new ATOM 158 N MET A 11 3.418 -4.549 -20.799 1.00 0.00 N ATOM 159 CA MET A 11 3.431 -3.786 -22.041 1.00 0.00 C ATOM 160 C MET A 11 2.922 -2.385 -21.703 1.00 0.00 C ATOM 161 O MET A 11 2.525 -1.604 -22.569 1.00 0.00 O ATOM 162 CB MET A 11 2.537 -4.447 -23.143 1.00 0.00 C ATOM 163 CG MET A 11 3.117 -5.765 -23.700 1.00 0.00 C ATOM 164 SD MET A 11 3.197 -5.857 -25.518 1.00 0.00 S ATOM 165 CE MET A 11 2.458 -7.512 -25.643 1.00 0.00 C ATOM 0 H MET A 11 2.533 -4.428 -20.307 1.00 0.00 H new ATOM 0 HA MET A 11 4.441 -3.754 -22.449 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.548 -4.641 -22.728 1.00 0.00 H new ATOM 0 HB3 MET A 11 2.406 -3.742 -23.964 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.121 -5.902 -23.299 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.512 -6.595 -23.335 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.589 -7.893 -26.656 1.00 0.00 H new ATOM 0 HE2 MET A 11 2.947 -8.183 -24.937 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.394 -7.454 -25.411 1.00 0.00 H new ATOM 175 N MET A 12 2.939 -2.056 -20.392 1.00 0.00 N ATOM 176 CA MET A 12 2.528 -0.823 -19.764 1.00 0.00 C ATOM 177 C MET A 12 3.162 -0.919 -18.394 1.00 0.00 C ATOM 178 O MET A 12 3.765 -1.947 -18.093 1.00 0.00 O ATOM 179 CB MET A 12 0.971 -0.689 -19.634 1.00 0.00 C ATOM 180 CG MET A 12 0.223 -1.891 -18.989 1.00 0.00 C ATOM 181 SD MET A 12 -1.374 -1.452 -18.235 1.00 0.00 S ATOM 182 CE MET A 12 -0.801 -1.365 -16.514 1.00 0.00 C ATOM 0 H MET A 12 3.276 -2.724 -19.699 1.00 0.00 H new ATOM 0 HA MET A 12 2.831 0.049 -20.344 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.753 0.203 -19.047 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.558 -0.525 -20.629 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.056 -2.653 -19.751 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.862 -2.337 -18.227 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.033 -2.301 -16.006 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.276 -1.200 -16.497 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.302 -0.542 -16.005 1.00 0.00 H new ATOM 192 N GLU A 13 3.044 0.126 -17.546 1.00 0.00 N ATOM 193 CA GLU A 13 3.613 0.136 -16.210 1.00 0.00 C ATOM 194 C GLU A 13 2.841 1.169 -15.397 1.00 0.00 C ATOM 195 O GLU A 13 2.661 2.309 -15.830 1.00 0.00 O ATOM 196 CB GLU A 13 5.153 0.433 -16.232 1.00 0.00 C ATOM 197 CG GLU A 13 5.608 1.728 -16.988 1.00 0.00 C ATOM 198 CD GLU A 13 6.583 1.450 -18.136 1.00 0.00 C ATOM 199 OE1 GLU A 13 7.614 0.765 -17.904 1.00 0.00 O ATOM 200 OE2 GLU A 13 6.323 1.969 -19.255 1.00 0.00 O ATOM 0 H GLU A 13 2.546 0.984 -17.785 1.00 0.00 H new ATOM 0 HA GLU A 13 3.517 -0.848 -15.751 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.502 0.500 -15.201 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.658 -0.421 -16.684 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.729 2.237 -17.383 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.078 2.408 -16.278 1.00 0.00 H new ATOM 207 N GLU A 14 2.332 0.818 -14.180 1.00 0.00 N ATOM 208 CA GLU A 14 1.562 1.675 -13.275 1.00 0.00 C ATOM 209 C GLU A 14 2.331 2.812 -12.580 1.00 0.00 C ATOM 210 O GLU A 14 2.526 2.838 -11.363 1.00 0.00 O ATOM 211 CB GLU A 14 0.751 0.843 -12.212 1.00 0.00 C ATOM 212 CG GLU A 14 1.094 -0.656 -12.062 1.00 0.00 C ATOM 213 CD GLU A 14 0.448 -1.451 -13.171 1.00 0.00 C ATOM 214 OE1 GLU A 14 -0.804 -1.562 -13.181 1.00 0.00 O ATOM 215 OE2 GLU A 14 1.219 -1.910 -14.045 1.00 0.00 O ATOM 0 H GLU A 14 2.463 -0.119 -13.800 1.00 0.00 H new ATOM 0 HA GLU A 14 0.877 2.177 -13.958 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.887 1.317 -11.240 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.307 0.922 -12.460 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.175 -0.794 -12.088 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.749 -1.021 -11.094 1.00 0.00 H new ATOM 222 N ASN A 15 2.798 3.812 -13.360 1.00 0.00 N ATOM 223 CA ASN A 15 3.542 4.958 -12.862 1.00 0.00 C ATOM 224 C ASN A 15 2.612 5.944 -12.056 1.00 0.00 C ATOM 225 O ASN A 15 1.953 6.840 -12.576 1.00 0.00 O ATOM 226 CB ASN A 15 4.216 5.715 -14.041 1.00 0.00 C ATOM 227 CG ASN A 15 5.457 6.449 -13.553 1.00 0.00 C ATOM 228 OD1 ASN A 15 5.681 6.658 -12.367 1.00 0.00 O ATOM 229 ND2 ASN A 15 6.329 6.883 -14.478 1.00 0.00 N ATOM 0 H ASN A 15 2.658 3.832 -14.370 1.00 0.00 H new ATOM 0 HA ASN A 15 4.310 4.585 -12.184 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.487 5.011 -14.828 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.513 6.425 -14.477 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.171 7.383 -14.191 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.150 6.713 -15.468 1.00 0.00 H new HETATM 236 N NH2 A 16 2.544 5.771 -10.720 1.00 0.00 N TER 239 NH2 A 16