USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 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 165:sc= -0.0221 (180deg=-0.339) USER MOD Single : A 1 MET N :NH3+ -145:sc= 0.162 (180deg=-1.4!) USER MOD Single : A 5 GLN : amide:sc= 1.15 K(o=1.2,f=-0.0045) USER MOD Single : A 8 TYR OH : rot 164:sc= 1.24 USER MOD Single : A 11 MET CE :methyl 150:sc= -0.0484 (180deg=-0.541) USER MOD Single : A 12 MET CE :methyl -158:sc= -0.0445 (180deg=-0.488) USER MOD Single : A 15 ASN : amide:sc= 0.657 K(o=0.66,f=-0.0019) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.653 -4.200 3.893 1.00 0.00 N ATOM 2 CA MET A 1 7.017 -4.360 4.459 1.00 0.00 C ATOM 3 C MET A 1 7.705 -3.025 4.722 1.00 0.00 C ATOM 4 O MET A 1 8.065 -2.760 5.860 1.00 0.00 O ATOM 5 CB MET A 1 7.863 -5.276 3.517 1.00 0.00 C ATOM 6 CG MET A 1 7.461 -6.774 3.503 1.00 0.00 C ATOM 7 SD MET A 1 5.807 -7.190 2.860 1.00 0.00 S ATOM 8 CE MET A 1 6.089 -6.679 1.139 1.00 0.00 C ATOM 0 H1 MET A 1 5.035 -4.953 4.258 1.00 0.00 H new ATOM 0 H2 MET A 1 5.270 -3.273 4.168 1.00 0.00 H new ATOM 0 H3 MET A 1 5.698 -4.262 2.856 1.00 0.00 H new ATOM 0 HA MET A 1 6.928 -4.838 5.435 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.789 -4.889 2.501 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.910 -5.202 3.811 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.199 -7.316 2.911 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.531 -7.152 4.523 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.302 -7.087 0.505 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.079 -5.591 1.076 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.056 -7.053 0.802 1.00 0.00 H new ATOM 20 N GLU A 2 7.868 -2.188 3.676 1.00 0.00 N ATOM 21 CA GLU A 2 8.474 -0.855 3.678 1.00 0.00 C ATOM 22 C GLU A 2 8.212 -0.289 2.286 1.00 0.00 C ATOM 23 O GLU A 2 9.047 -0.261 1.380 1.00 0.00 O ATOM 24 CB GLU A 2 9.956 -0.768 4.121 1.00 0.00 C ATOM 25 CG GLU A 2 10.524 0.685 4.154 1.00 0.00 C ATOM 26 CD GLU A 2 9.720 1.715 4.954 1.00 0.00 C ATOM 27 OE1 GLU A 2 8.642 2.130 4.451 1.00 0.00 O ATOM 28 OE2 GLU A 2 10.206 2.140 6.029 1.00 0.00 O ATOM 0 H GLU A 2 7.554 -2.453 2.743 1.00 0.00 H new ATOM 0 HA GLU A 2 8.012 -0.253 4.460 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.054 -1.208 5.113 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.563 -1.369 3.444 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.533 0.647 4.563 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.609 1.041 3.127 1.00 0.00 H new ATOM 35 N GLU A 3 6.958 0.157 2.083 1.00 0.00 N ATOM 36 CA GLU A 3 6.396 0.710 0.861 1.00 0.00 C ATOM 37 C GLU A 3 6.502 2.243 0.796 1.00 0.00 C ATOM 38 O GLU A 3 5.524 2.970 0.652 1.00 0.00 O ATOM 39 CB GLU A 3 4.926 0.210 0.719 1.00 0.00 C ATOM 40 CG GLU A 3 4.768 -1.331 0.514 1.00 0.00 C ATOM 41 CD GLU A 3 5.144 -2.192 1.702 1.00 0.00 C ATOM 42 OE1 GLU A 3 4.551 -2.062 2.804 1.00 0.00 O ATOM 43 OE2 GLU A 3 6.059 -3.055 1.589 1.00 0.00 O ATOM 0 H GLU A 3 6.268 0.133 2.834 1.00 0.00 H new ATOM 0 HA GLU A 3 6.981 0.355 0.013 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.372 0.501 1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.464 0.723 -0.125 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.731 -1.540 0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.380 -1.631 -0.337 1.00 0.00 H new ATOM 50 N LEU A 4 7.739 2.772 0.909 1.00 0.00 N ATOM 51 CA LEU A 4 8.156 4.164 0.899 1.00 0.00 C ATOM 52 C LEU A 4 8.002 4.921 -0.442 1.00 0.00 C ATOM 53 O LEU A 4 8.812 4.799 -1.359 1.00 0.00 O ATOM 54 CB LEU A 4 9.623 4.152 1.420 1.00 0.00 C ATOM 55 CG LEU A 4 10.087 5.379 2.232 1.00 0.00 C ATOM 56 CD1 LEU A 4 9.920 6.692 1.472 1.00 0.00 C ATOM 57 CD2 LEU A 4 9.387 5.456 3.593 1.00 0.00 C ATOM 0 H LEU A 4 8.545 2.157 1.021 1.00 0.00 H new ATOM 0 HA LEU A 4 7.483 4.741 1.534 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.755 3.265 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.286 4.043 0.562 1.00 0.00 H new ATOM 0 HG LEU A 4 11.155 5.237 2.400 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.263 7.519 2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.509 6.659 0.555 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.869 6.837 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.740 6.333 4.135 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.310 5.531 3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.612 4.559 4.169 1.00 0.00 H new ATOM 69 N GLN A 5 6.934 5.739 -0.568 1.00 0.00 N ATOM 70 CA GLN A 5 6.639 6.535 -1.756 1.00 0.00 C ATOM 71 C GLN A 5 6.215 7.976 -1.427 1.00 0.00 C ATOM 72 O GLN A 5 6.737 8.925 -2.008 1.00 0.00 O ATOM 73 CB GLN A 5 5.611 5.816 -2.685 1.00 0.00 C ATOM 74 CG GLN A 5 4.400 5.188 -1.949 1.00 0.00 C ATOM 75 CD GLN A 5 3.211 4.954 -2.877 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.278 4.191 -3.844 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.079 5.630 -2.599 1.00 0.00 N ATOM 0 H GLN A 5 6.245 5.859 0.175 1.00 0.00 H new ATOM 0 HA GLN A 5 7.574 6.623 -2.308 1.00 0.00 H new ATOM 0 HB2 GLN A 5 5.241 6.533 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.128 5.032 -3.239 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.701 4.240 -1.503 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.096 5.842 -1.132 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.043 6.256 -1.795 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.258 5.515 -3.193 1.00 0.00 H new ATOM 86 N ASP A 6 5.238 8.181 -0.515 1.00 0.00 N ATOM 87 CA ASP A 6 4.643 9.444 -0.070 1.00 0.00 C ATOM 88 C ASP A 6 5.448 10.311 0.927 1.00 0.00 C ATOM 89 O ASP A 6 6.460 9.906 1.510 1.00 0.00 O ATOM 90 CB ASP A 6 3.211 9.171 0.527 1.00 0.00 C ATOM 91 CG ASP A 6 2.686 7.791 0.176 1.00 0.00 C ATOM 92 OD1 ASP A 6 3.233 6.831 0.779 1.00 0.00 O ATOM 93 OD2 ASP A 6 1.816 7.653 -0.714 1.00 0.00 O ATOM 0 H ASP A 6 4.813 7.389 -0.033 1.00 0.00 H new ATOM 0 HA ASP A 6 4.621 10.044 -0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.247 9.277 1.611 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.517 9.925 0.156 1.00 0.00 H new ATOM 98 N ASP A 7 4.982 11.561 1.160 1.00 0.00 N ATOM 99 CA ASP A 7 5.463 12.647 2.023 1.00 0.00 C ATOM 100 C ASP A 7 5.522 12.368 3.555 1.00 0.00 C ATOM 101 O ASP A 7 5.035 13.118 4.396 1.00 0.00 O ATOM 102 CB ASP A 7 4.580 13.910 1.758 1.00 0.00 C ATOM 103 CG ASP A 7 4.220 14.068 0.290 1.00 0.00 C ATOM 104 OD1 ASP A 7 3.355 13.272 -0.166 1.00 0.00 O ATOM 105 OD2 ASP A 7 4.790 14.959 -0.378 1.00 0.00 O ATOM 0 H ASP A 7 4.139 11.865 0.672 1.00 0.00 H new ATOM 0 HA ASP A 7 6.509 12.783 1.747 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.666 13.841 2.348 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.112 14.799 2.097 1.00 0.00 H new ATOM 110 N TYR A 8 6.122 11.224 3.961 1.00 0.00 N ATOM 111 CA TYR A 8 6.282 10.724 5.335 1.00 0.00 C ATOM 112 C TYR A 8 7.237 11.513 6.287 1.00 0.00 C ATOM 113 O TYR A 8 6.990 11.716 7.469 1.00 0.00 O ATOM 114 CB TYR A 8 6.603 9.166 5.265 1.00 0.00 C ATOM 115 CG TYR A 8 8.085 8.927 5.245 1.00 0.00 C ATOM 116 CD1 TYR A 8 8.845 9.208 4.108 1.00 0.00 C ATOM 117 CD2 TYR A 8 8.722 8.502 6.416 1.00 0.00 C ATOM 118 CE1 TYR A 8 10.233 9.074 4.153 1.00 0.00 C ATOM 119 CE2 TYR A 8 10.110 8.369 6.453 1.00 0.00 C ATOM 120 CZ TYR A 8 10.874 8.656 5.321 1.00 0.00 C ATOM 121 OH TYR A 8 12.277 8.601 5.345 1.00 0.00 O ATOM 0 H TYR A 8 6.535 10.584 3.282 1.00 0.00 H new ATOM 0 HA TYR A 8 5.330 10.905 5.834 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.160 8.660 6.123 1.00 0.00 H new ATOM 0 HB3 TYR A 8 6.149 8.736 4.372 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.360 9.528 3.197 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.137 8.276 7.295 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.819 9.296 3.273 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.595 8.043 7.361 1.00 0.00 H new ATOM 0 HH TYR A 8 12.586 8.546 6.273 1.00 0.00 H new ATOM 131 N GLU A 9 8.405 11.872 5.712 1.00 0.00 N ATOM 132 CA GLU A 9 9.625 12.546 6.170 1.00 0.00 C ATOM 133 C GLU A 9 10.068 12.424 7.631 1.00 0.00 C ATOM 134 O GLU A 9 10.053 13.345 8.444 1.00 0.00 O ATOM 135 CB GLU A 9 9.862 13.843 5.412 1.00 0.00 C ATOM 136 CG GLU A 9 9.808 13.536 3.890 1.00 0.00 C ATOM 137 CD GLU A 9 10.277 14.701 3.037 1.00 0.00 C ATOM 138 OE1 GLU A 9 9.744 15.820 3.216 1.00 0.00 O ATOM 139 OE2 GLU A 9 11.171 14.452 2.191 1.00 0.00 O ATOM 0 H GLU A 9 8.523 11.646 4.724 1.00 0.00 H new ATOM 0 HA GLU A 9 10.438 11.886 5.868 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.105 14.581 5.677 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.830 14.268 5.680 1.00 0.00 H new ATOM 0 HG2 GLU A 9 10.427 12.664 3.678 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.786 13.277 3.612 1.00 0.00 H new ATOM 146 N ASP A 10 10.465 11.166 7.935 1.00 0.00 N ATOM 147 CA ASP A 10 10.956 10.559 9.167 1.00 0.00 C ATOM 148 C ASP A 10 9.991 10.490 10.358 1.00 0.00 C ATOM 149 O ASP A 10 10.341 10.234 11.508 1.00 0.00 O ATOM 150 CB ASP A 10 12.437 10.919 9.430 1.00 0.00 C ATOM 151 CG ASP A 10 13.220 10.491 8.200 1.00 0.00 C ATOM 152 OD1 ASP A 10 12.975 9.342 7.732 1.00 0.00 O ATOM 153 OD2 ASP A 10 14.016 11.301 7.678 1.00 0.00 O ATOM 0 H ASP A 10 10.438 10.459 7.200 1.00 0.00 H new ATOM 0 HA ASP A 10 10.970 9.484 8.986 1.00 0.00 H new ATOM 0 HB2 ASP A 10 12.549 11.989 9.606 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.806 10.409 10.320 1.00 0.00 H new ATOM 158 N MET A 11 8.682 10.673 10.070 1.00 0.00 N ATOM 159 CA MET A 11 7.570 10.624 11.024 1.00 0.00 C ATOM 160 C MET A 11 6.880 9.250 10.987 1.00 0.00 C ATOM 161 O MET A 11 5.725 9.078 10.607 1.00 0.00 O ATOM 162 CB MET A 11 6.588 11.795 10.749 1.00 0.00 C ATOM 163 CG MET A 11 5.548 12.061 11.861 1.00 0.00 C ATOM 164 SD MET A 11 4.442 13.464 11.510 1.00 0.00 S ATOM 165 CE MET A 11 3.503 12.650 10.185 1.00 0.00 C ATOM 0 H MET A 11 8.366 10.867 9.120 1.00 0.00 H new ATOM 0 HA MET A 11 7.953 10.750 12.037 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.168 12.704 10.592 1.00 0.00 H new ATOM 0 HB3 MET A 11 6.057 11.591 9.819 1.00 0.00 H new ATOM 0 HG2 MET A 11 4.947 11.163 12.006 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.072 12.249 12.798 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.487 13.043 10.165 1.00 0.00 H new ATOM 0 HE2 MET A 11 3.985 12.842 9.227 1.00 0.00 H new ATOM 0 HE3 MET A 11 3.473 11.576 10.367 1.00 0.00 H new ATOM 175 N MET A 12 7.623 8.192 11.384 1.00 0.00 N ATOM 176 CA MET A 12 7.216 6.797 11.423 1.00 0.00 C ATOM 177 C MET A 12 6.849 6.324 12.835 1.00 0.00 C ATOM 178 O MET A 12 7.496 5.471 13.435 1.00 0.00 O ATOM 179 CB MET A 12 8.323 5.915 10.774 1.00 0.00 C ATOM 180 CG MET A 12 8.535 6.226 9.276 1.00 0.00 C ATOM 181 SD MET A 12 7.135 5.724 8.231 1.00 0.00 S ATOM 182 CE MET A 12 8.176 5.022 6.916 1.00 0.00 C ATOM 0 H MET A 12 8.584 8.314 11.704 1.00 0.00 H new ATOM 0 HA MET A 12 6.300 6.694 10.842 1.00 0.00 H new ATOM 0 HB2 MET A 12 9.261 6.066 11.308 1.00 0.00 H new ATOM 0 HB3 MET A 12 8.057 4.864 10.888 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.704 7.296 9.155 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.437 5.720 8.931 1.00 0.00 H new ATOM 0 HE1 MET A 12 7.612 4.990 5.984 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.062 5.643 6.783 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.479 4.012 7.192 1.00 0.00 H new ATOM 192 N GLU A 13 5.777 6.895 13.416 1.00 0.00 N ATOM 193 CA GLU A 13 5.276 6.598 14.752 1.00 0.00 C ATOM 194 C GLU A 13 3.954 5.814 14.750 1.00 0.00 C ATOM 195 O GLU A 13 2.867 6.301 14.442 1.00 0.00 O ATOM 196 CB GLU A 13 5.191 7.917 15.560 1.00 0.00 C ATOM 197 CG GLU A 13 4.407 9.068 14.882 1.00 0.00 C ATOM 198 CD GLU A 13 4.406 10.298 15.777 1.00 0.00 C ATOM 199 OE1 GLU A 13 5.463 10.972 15.832 1.00 0.00 O ATOM 200 OE2 GLU A 13 3.354 10.551 16.416 1.00 0.00 O ATOM 0 H GLU A 13 5.220 7.604 12.939 1.00 0.00 H new ATOM 0 HA GLU A 13 5.981 5.925 15.241 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.727 7.703 16.523 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.204 8.263 15.765 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.859 9.309 13.920 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.383 8.753 14.683 1.00 0.00 H new ATOM 207 N GLU A 14 3.995 4.509 15.105 1.00 0.00 N ATOM 208 CA GLU A 14 2.836 3.615 15.153 1.00 0.00 C ATOM 209 C GLU A 14 2.008 3.682 16.451 1.00 0.00 C ATOM 210 O GLU A 14 1.929 2.753 17.251 1.00 0.00 O ATOM 211 CB GLU A 14 3.265 2.187 14.804 1.00 0.00 C ATOM 212 CG GLU A 14 3.851 2.080 13.374 1.00 0.00 C ATOM 213 CD GLU A 14 4.319 0.663 13.075 1.00 0.00 C ATOM 214 OE1 GLU A 14 5.280 0.217 13.750 1.00 0.00 O ATOM 215 OE2 GLU A 14 3.722 0.034 12.167 1.00 0.00 O ATOM 0 H GLU A 14 4.863 4.045 15.372 1.00 0.00 H new ATOM 0 HA GLU A 14 2.141 3.978 14.396 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.009 1.847 15.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.407 1.521 14.893 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.096 2.378 12.646 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.687 2.772 13.268 1.00 0.00 H new ATOM 222 N ASN A 15 1.355 4.837 16.687 1.00 0.00 N ATOM 223 CA ASN A 15 0.522 5.127 17.854 1.00 0.00 C ATOM 224 C ASN A 15 -0.855 4.372 17.913 1.00 0.00 C ATOM 225 O ASN A 15 -1.925 4.955 17.741 1.00 0.00 O ATOM 226 CB ASN A 15 0.233 6.648 17.922 1.00 0.00 C ATOM 227 CG ASN A 15 1.534 7.427 18.062 1.00 0.00 C ATOM 228 OD1 ASN A 15 2.279 7.221 19.019 1.00 0.00 O ATOM 229 ND2 ASN A 15 1.802 8.331 17.100 1.00 0.00 N ATOM 0 H ASN A 15 1.400 5.622 16.037 1.00 0.00 H new ATOM 0 HA ASN A 15 1.106 4.769 18.702 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -0.294 6.966 17.022 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -0.421 6.864 18.767 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.658 8.884 17.144 1.00 0.00 H new ATOM 0 HD22 ASN A 15 1.149 8.462 16.327 1.00 0.00 H new HETATM 236 N NH2 A 16 -0.834 3.047 18.176 1.00 0.00 N TER 239 NH2 A 16