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 -120:sc=-0.00314 (180deg=-0.174) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.251 (180deg=-0.00266) USER MOD Single : A 5 GLN : amide:sc= 0.5 X(o=0.5,f=0) USER MOD Single : A 8 TYR OH : rot 161:sc= 1.29 USER MOD Single : A 11 MET CE :methyl -179:sc= 0 (180deg=-0.0124) USER MOD Single : A 12 MET CE :methyl -153:sc=-0.00449 (180deg=-0.741) USER MOD Single : A 15 ASN : amide:sc= -0.0132 X(o=-0.013,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.588 -1.578 -7.086 1.00 0.00 N ATOM 2 CA MET A 1 6.341 -1.378 -6.270 1.00 0.00 C ATOM 3 C MET A 1 6.760 -0.943 -4.878 1.00 0.00 C ATOM 4 O MET A 1 7.960 -0.945 -4.626 1.00 0.00 O ATOM 5 CB MET A 1 5.514 -2.699 -6.276 1.00 0.00 C ATOM 6 CG MET A 1 6.214 -3.955 -5.704 1.00 0.00 C ATOM 7 SD MET A 1 5.156 -5.431 -5.726 1.00 0.00 S ATOM 8 CE MET A 1 5.237 -5.787 -7.505 1.00 0.00 C ATOM 0 H1 MET A 1 7.536 -2.491 -7.582 1.00 0.00 H new ATOM 0 H2 MET A 1 7.674 -0.810 -7.782 1.00 0.00 H new ATOM 0 H3 MET A 1 8.418 -1.572 -6.459 1.00 0.00 H new ATOM 0 HA MET A 1 5.698 -0.602 -6.685 1.00 0.00 H new ATOM 0 HB2 MET A 1 4.598 -2.531 -5.709 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.218 -2.912 -7.303 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.118 -4.154 -6.280 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.527 -3.755 -4.679 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.234 -5.752 -7.929 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.865 -5.044 -7.997 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.661 -6.779 -7.659 1.00 0.00 H new ATOM 20 N GLU A 2 5.817 -0.590 -3.984 1.00 0.00 N ATOM 21 CA GLU A 2 6.053 -0.163 -2.608 1.00 0.00 C ATOM 22 C GLU A 2 4.728 -0.441 -1.903 1.00 0.00 C ATOM 23 O GLU A 2 3.754 -0.805 -2.565 1.00 0.00 O ATOM 24 CB GLU A 2 6.492 1.335 -2.504 1.00 0.00 C ATOM 25 CG GLU A 2 7.820 1.564 -1.719 1.00 0.00 C ATOM 26 CD GLU A 2 7.744 1.465 -0.196 1.00 0.00 C ATOM 27 OE1 GLU A 2 6.653 1.162 0.347 1.00 0.00 O ATOM 28 OE2 GLU A 2 8.789 1.712 0.447 1.00 0.00 O ATOM 0 H GLU A 2 4.825 -0.598 -4.221 1.00 0.00 H new ATOM 0 HA GLU A 2 6.884 -0.699 -2.149 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.605 1.739 -3.510 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.696 1.902 -2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.553 0.838 -2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.201 2.552 -1.977 1.00 0.00 H new ATOM 35 N GLU A 3 4.672 -0.263 -0.576 1.00 0.00 N ATOM 36 CA GLU A 3 3.534 -0.447 0.314 1.00 0.00 C ATOM 37 C GLU A 3 3.091 0.875 0.934 1.00 0.00 C ATOM 38 O GLU A 3 1.929 1.056 1.301 1.00 0.00 O ATOM 39 CB GLU A 3 3.858 -1.493 1.412 1.00 0.00 C ATOM 40 CG GLU A 3 4.097 -2.914 0.843 1.00 0.00 C ATOM 41 CD GLU A 3 4.371 -3.919 1.952 1.00 0.00 C ATOM 42 OE1 GLU A 3 5.453 -3.819 2.582 1.00 0.00 O ATOM 43 OE2 GLU A 3 3.499 -4.798 2.166 1.00 0.00 O ATOM 0 H GLU A 3 5.498 0.040 -0.060 1.00 0.00 H new ATOM 0 HA GLU A 3 2.704 -0.824 -0.283 1.00 0.00 H new ATOM 0 HB2 GLU A 3 4.744 -1.173 1.960 1.00 0.00 H new ATOM 0 HB3 GLU A 3 3.036 -1.527 2.127 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.224 -3.230 0.272 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.940 -2.894 0.152 1.00 0.00 H new ATOM 50 N LEU A 4 4.029 1.839 1.050 1.00 0.00 N ATOM 51 CA LEU A 4 3.928 3.188 1.587 1.00 0.00 C ATOM 52 C LEU A 4 3.050 4.145 0.754 1.00 0.00 C ATOM 53 O LEU A 4 3.291 4.438 -0.416 1.00 0.00 O ATOM 54 CB LEU A 4 5.394 3.709 1.725 1.00 0.00 C ATOM 55 CG LEU A 4 5.707 4.941 2.612 1.00 0.00 C ATOM 56 CD1 LEU A 4 5.014 6.224 2.149 1.00 0.00 C ATOM 57 CD2 LEU A 4 5.439 4.698 4.102 1.00 0.00 C ATOM 0 H LEU A 4 4.980 1.656 0.729 1.00 0.00 H new ATOM 0 HA LEU A 4 3.414 3.156 2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.997 2.881 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.752 3.936 0.721 1.00 0.00 H new ATOM 0 HG LEU A 4 6.780 5.089 2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.280 7.043 2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.334 6.465 1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.934 6.080 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.678 5.599 4.666 1.00 0.00 H new ATOM 0 HD22 LEU A 4 4.388 4.448 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.060 3.874 4.454 1.00 0.00 H new ATOM 69 N GLN A 5 1.987 4.663 1.386 1.00 0.00 N ATOM 70 CA GLN A 5 1.025 5.594 0.804 1.00 0.00 C ATOM 71 C GLN A 5 0.704 6.741 1.767 1.00 0.00 C ATOM 72 O GLN A 5 0.196 7.791 1.387 1.00 0.00 O ATOM 73 CB GLN A 5 -0.243 4.786 0.410 1.00 0.00 C ATOM 74 CG GLN A 5 -0.928 4.038 1.587 1.00 0.00 C ATOM 75 CD GLN A 5 -1.678 2.805 1.097 1.00 0.00 C ATOM 76 OE1 GLN A 5 -2.850 2.845 0.725 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.973 1.654 1.054 1.00 0.00 N ATOM 0 H GLN A 5 1.770 4.432 2.356 1.00 0.00 H new ATOM 0 HA GLN A 5 1.446 6.064 -0.085 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.966 5.467 -0.040 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.029 4.059 -0.355 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.177 3.742 2.319 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.620 4.710 2.094 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.002 1.639 1.366 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.411 0.800 0.709 1.00 0.00 H new ATOM 86 N ASP A 6 0.996 6.488 3.051 1.00 0.00 N ATOM 87 CA ASP A 6 0.862 7.184 4.313 1.00 0.00 C ATOM 88 C ASP A 6 1.687 8.464 4.582 1.00 0.00 C ATOM 89 O ASP A 6 2.871 8.583 4.246 1.00 0.00 O ATOM 90 CB ASP A 6 1.216 6.119 5.421 1.00 0.00 C ATOM 91 CG ASP A 6 0.905 4.682 5.010 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.653 4.165 4.129 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.073 4.106 5.526 1.00 0.00 O ATOM 0 H ASP A 6 1.426 5.584 3.247 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.155 7.577 4.307 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.276 6.197 5.663 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.663 6.356 6.330 1.00 0.00 H new ATOM 98 N ASP A 7 1.059 9.466 5.239 1.00 0.00 N ATOM 99 CA ASP A 7 1.517 10.791 5.672 1.00 0.00 C ATOM 100 C ASP A 7 2.678 10.819 6.709 1.00 0.00 C ATOM 101 O ASP A 7 2.548 11.295 7.834 1.00 0.00 O ATOM 102 CB ASP A 7 0.289 11.545 6.279 1.00 0.00 C ATOM 103 CG ASP A 7 -0.984 11.324 5.482 1.00 0.00 C ATOM 104 OD1 ASP A 7 -1.520 10.185 5.569 1.00 0.00 O ATOM 105 OD2 ASP A 7 -1.433 12.280 4.809 1.00 0.00 O ATOM 0 H ASP A 7 0.085 9.337 5.511 1.00 0.00 H new ATOM 0 HA ASP A 7 1.930 11.264 4.781 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.133 11.211 7.305 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.507 12.612 6.320 1.00 0.00 H new ATOM 110 N TYR A 8 3.864 10.267 6.357 1.00 0.00 N ATOM 111 CA TYR A 8 5.044 10.180 7.226 1.00 0.00 C ATOM 112 C TYR A 8 6.108 11.294 7.032 1.00 0.00 C ATOM 113 O TYR A 8 6.310 12.172 7.859 1.00 0.00 O ATOM 114 CB TYR A 8 5.545 8.681 7.276 1.00 0.00 C ATOM 115 CG TYR A 8 6.638 8.379 6.304 1.00 0.00 C ATOM 116 CD1 TYR A 8 6.392 8.236 4.934 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.949 8.295 6.783 1.00 0.00 C ATOM 118 CE1 TYR A 8 7.462 8.018 4.060 1.00 0.00 C ATOM 119 CE2 TYR A 8 9.010 8.076 5.905 1.00 0.00 C ATOM 120 CZ TYR A 8 8.769 7.938 4.539 1.00 0.00 C ATOM 121 OH TYR A 8 9.829 7.814 3.630 1.00 0.00 O ATOM 0 H TYR A 8 4.022 9.861 5.435 1.00 0.00 H new ATOM 0 HA TYR A 8 4.749 10.434 8.244 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.896 8.458 8.284 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.702 8.019 7.078 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.383 8.294 4.554 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.141 8.400 7.841 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.274 7.910 3.002 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.019 8.013 6.284 1.00 0.00 H new ATOM 0 HH TYR A 8 10.666 8.076 4.066 1.00 0.00 H new ATOM 131 N GLU A 9 6.817 11.207 5.892 1.00 0.00 N ATOM 132 CA GLU A 9 7.899 12.006 5.325 1.00 0.00 C ATOM 133 C GLU A 9 9.166 12.263 6.154 1.00 0.00 C ATOM 134 O GLU A 9 9.416 13.321 6.723 1.00 0.00 O ATOM 135 CB GLU A 9 7.364 13.107 4.417 1.00 0.00 C ATOM 136 CG GLU A 9 6.560 12.448 3.263 1.00 0.00 C ATOM 137 CD GLU A 9 6.047 13.462 2.257 1.00 0.00 C ATOM 138 OE1 GLU A 9 5.132 14.240 2.623 1.00 0.00 O ATOM 139 OE2 GLU A 9 6.556 13.431 1.110 1.00 0.00 O ATOM 0 H GLU A 9 6.599 10.445 5.250 1.00 0.00 H new ATOM 0 HA GLU A 9 8.432 11.324 4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 9 6.727 13.787 4.982 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.186 13.700 4.016 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.193 11.723 2.752 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.717 11.897 3.680 1.00 0.00 H new ATOM 146 N ASP A 10 10.002 11.203 6.178 1.00 0.00 N ATOM 147 CA ASP A 10 11.301 10.978 6.797 1.00 0.00 C ATOM 148 C ASP A 10 11.498 11.189 8.303 1.00 0.00 C ATOM 149 O ASP A 10 12.455 11.784 8.791 1.00 0.00 O ATOM 150 CB ASP A 10 12.442 11.333 5.828 1.00 0.00 C ATOM 151 CG ASP A 10 12.319 10.511 4.548 1.00 0.00 C ATOM 152 OD1 ASP A 10 11.570 9.491 4.556 1.00 0.00 O ATOM 153 OD2 ASP A 10 12.967 10.890 3.548 1.00 0.00 O ATOM 0 H ASP A 10 9.721 10.359 5.679 1.00 0.00 H new ATOM 0 HA ASP A 10 11.346 9.899 6.947 1.00 0.00 H new ATOM 0 HB2 ASP A 10 12.410 12.396 5.591 1.00 0.00 H new ATOM 0 HB3 ASP A 10 13.405 11.141 6.302 1.00 0.00 H new ATOM 158 N MET A 11 10.531 10.611 9.041 1.00 0.00 N ATOM 159 CA MET A 11 10.399 10.552 10.485 1.00 0.00 C ATOM 160 C MET A 11 9.618 9.256 10.745 1.00 0.00 C ATOM 161 O MET A 11 8.477 9.094 10.310 1.00 0.00 O ATOM 162 CB MET A 11 9.754 11.835 11.091 1.00 0.00 C ATOM 163 CG MET A 11 8.323 12.180 10.630 1.00 0.00 C ATOM 164 SD MET A 11 7.772 13.838 11.132 1.00 0.00 S ATOM 165 CE MET A 11 8.432 14.638 9.642 1.00 0.00 C ATOM 0 H MET A 11 9.755 10.132 8.584 1.00 0.00 H new ATOM 0 HA MET A 11 11.364 10.529 10.992 1.00 0.00 H new ATOM 0 HB2 MET A 11 9.745 11.730 12.176 1.00 0.00 H new ATOM 0 HB3 MET A 11 10.399 12.682 10.858 1.00 0.00 H new ATOM 0 HG2 MET A 11 8.273 12.104 9.544 1.00 0.00 H new ATOM 0 HG3 MET A 11 7.632 11.440 11.034 1.00 0.00 H new ATOM 0 HE1 MET A 11 8.244 15.710 9.691 1.00 0.00 H new ATOM 0 HE2 MET A 11 9.506 14.461 9.579 1.00 0.00 H new ATOM 0 HE3 MET A 11 7.944 14.224 8.760 1.00 0.00 H new ATOM 175 N MET A 12 10.217 8.259 11.427 1.00 0.00 N ATOM 176 CA MET A 12 9.640 6.954 11.738 1.00 0.00 C ATOM 177 C MET A 12 10.075 6.484 13.135 1.00 0.00 C ATOM 178 O MET A 12 10.087 5.298 13.468 1.00 0.00 O ATOM 179 CB MET A 12 10.007 5.882 10.653 1.00 0.00 C ATOM 180 CG MET A 12 9.292 6.043 9.291 1.00 0.00 C ATOM 181 SD MET A 12 7.499 5.738 9.371 1.00 0.00 S ATOM 182 CE MET A 12 7.371 4.959 7.734 1.00 0.00 C ATOM 0 H MET A 12 11.165 8.357 11.790 1.00 0.00 H new ATOM 0 HA MET A 12 8.556 7.068 11.733 1.00 0.00 H new ATOM 0 HB2 MET A 12 11.083 5.914 10.485 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.776 4.894 11.051 1.00 0.00 H new ATOM 0 HG2 MET A 12 9.464 7.052 8.916 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.738 5.355 8.572 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.366 5.106 7.338 1.00 0.00 H new ATOM 0 HE2 MET A 12 8.097 5.411 7.058 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.573 3.892 7.822 1.00 0.00 H new ATOM 192 N GLU A 13 10.478 7.425 14.008 1.00 0.00 N ATOM 193 CA GLU A 13 10.975 7.239 15.366 1.00 0.00 C ATOM 194 C GLU A 13 9.923 6.968 16.456 1.00 0.00 C ATOM 195 O GLU A 13 9.456 7.855 17.171 1.00 0.00 O ATOM 196 CB GLU A 13 11.870 8.455 15.774 1.00 0.00 C ATOM 197 CG GLU A 13 13.012 8.817 14.775 1.00 0.00 C ATOM 198 CD GLU A 13 12.483 9.367 13.457 1.00 0.00 C ATOM 199 OE1 GLU A 13 11.642 10.296 13.518 1.00 0.00 O ATOM 200 OE2 GLU A 13 12.766 8.766 12.392 1.00 0.00 O ATOM 0 H GLU A 13 10.459 8.412 13.752 1.00 0.00 H new ATOM 0 HA GLU A 13 11.549 6.314 15.318 1.00 0.00 H new ATOM 0 HB2 GLU A 13 11.230 9.329 15.898 1.00 0.00 H new ATOM 0 HB3 GLU A 13 12.315 8.245 16.746 1.00 0.00 H new ATOM 0 HG2 GLU A 13 13.671 9.554 15.234 1.00 0.00 H new ATOM 0 HG3 GLU A 13 13.614 7.929 14.579 1.00 0.00 H new ATOM 207 N GLU A 14 9.514 5.690 16.644 1.00 0.00 N ATOM 208 CA GLU A 14 8.537 5.257 17.650 1.00 0.00 C ATOM 209 C GLU A 14 9.119 5.064 19.056 1.00 0.00 C ATOM 210 O GLU A 14 9.333 3.975 19.584 1.00 0.00 O ATOM 211 CB GLU A 14 7.690 4.076 17.157 1.00 0.00 C ATOM 212 CG GLU A 14 6.411 3.812 17.997 1.00 0.00 C ATOM 213 CD GLU A 14 5.471 2.824 17.314 1.00 0.00 C ATOM 214 OE1 GLU A 14 4.978 3.170 16.211 1.00 0.00 O ATOM 215 OE2 GLU A 14 5.223 1.742 17.902 1.00 0.00 O ATOM 0 H GLU A 14 9.869 4.918 16.081 1.00 0.00 H new ATOM 0 HA GLU A 14 7.850 6.094 17.776 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.400 4.259 16.122 1.00 0.00 H new ATOM 0 HB3 GLU A 14 8.305 3.176 17.161 1.00 0.00 H new ATOM 0 HG2 GLU A 14 6.694 3.425 18.976 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.887 4.753 18.165 1.00 0.00 H new ATOM 222 N ASN A 15 9.398 6.204 19.717 1.00 0.00 N ATOM 223 CA ASN A 15 9.957 6.308 21.062 1.00 0.00 C ATOM 224 C ASN A 15 8.892 6.039 22.184 1.00 0.00 C ATOM 225 O ASN A 15 8.633 6.870 23.054 1.00 0.00 O ATOM 226 CB ASN A 15 10.569 7.720 21.276 1.00 0.00 C ATOM 227 CG ASN A 15 11.491 8.067 20.117 1.00 0.00 C ATOM 228 OD1 ASN A 15 12.500 7.416 19.859 1.00 0.00 O ATOM 229 ND2 ASN A 15 11.125 9.108 19.340 1.00 0.00 N ATOM 0 H ASN A 15 9.228 7.119 19.299 1.00 0.00 H new ATOM 0 HA ASN A 15 10.726 5.540 21.141 1.00 0.00 H new ATOM 0 HB2 ASN A 15 9.774 8.462 21.354 1.00 0.00 H new ATOM 0 HB3 ASN A 15 11.124 7.747 22.214 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.688 9.362 18.528 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.285 9.641 19.564 1.00 0.00 H new HETATM 236 N NH2 A 16 8.229 4.862 22.133 1.00 0.00 N TER 239 NH2 A 16