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 Set 1.1: A 8 TYR OH : rot -19:sc= 1.26 USER MOD Set 1.2: A 12 MET CE :methyl -172:sc= -0.0499 (180deg=-0.291) USER MOD Single : A 1 MET CE :methyl -164:sc=-0.00328 (180deg=-0.289) USER MOD Single : A 1 MET N :NH3+ -140:sc= 1 (180deg=-2.68!) USER MOD Single : A 5 GLN : amide:sc= 1.18 K(o=1.2,f=-0.022) USER MOD Single : A 11 MET CE :methyl -127:sc= 0 (180deg=-0.162) USER MOD Single : A 15 ASN : amide:sc= 1.19 K(o=1.2,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.759 -3.031 -2.658 1.00 0.00 N ATOM 2 CA MET A 1 9.905 -2.207 -2.197 1.00 0.00 C ATOM 3 C MET A 1 9.531 -1.397 -0.966 1.00 0.00 C ATOM 4 O MET A 1 9.919 -1.752 0.138 1.00 0.00 O ATOM 5 CB MET A 1 10.379 -1.307 -3.377 1.00 0.00 C ATOM 6 CG MET A 1 10.890 -2.085 -4.608 1.00 0.00 C ATOM 7 SD MET A 1 11.545 -1.008 -5.916 1.00 0.00 S ATOM 8 CE MET A 1 9.947 -0.360 -6.491 1.00 0.00 C ATOM 0 H1 MET A 1 9.102 -3.966 -2.958 1.00 0.00 H new ATOM 0 H2 MET A 1 8.078 -3.145 -1.880 1.00 0.00 H new ATOM 0 H3 MET A 1 8.293 -2.560 -3.459 1.00 0.00 H new ATOM 0 HA MET A 1 10.732 -2.851 -1.898 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.552 -0.667 -3.685 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.174 -0.651 -3.021 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.670 -2.778 -4.293 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.075 -2.685 -5.014 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.073 0.103 -7.470 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.229 -1.177 -6.566 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.579 0.383 -5.783 1.00 0.00 H new ATOM 20 N GLU A 2 8.742 -0.317 -1.139 1.00 0.00 N ATOM 21 CA GLU A 2 8.246 0.557 -0.080 1.00 0.00 C ATOM 22 C GLU A 2 6.944 1.148 -0.608 1.00 0.00 C ATOM 23 O GLU A 2 6.825 2.315 -0.977 1.00 0.00 O ATOM 24 CB GLU A 2 9.236 1.650 0.423 1.00 0.00 C ATOM 25 CG GLU A 2 8.739 2.391 1.706 1.00 0.00 C ATOM 26 CD GLU A 2 9.704 3.438 2.263 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.759 3.695 1.639 1.00 0.00 O ATOM 28 OE2 GLU A 2 9.370 4.001 3.343 1.00 0.00 O ATOM 0 H GLU A 2 8.425 -0.026 -2.064 1.00 0.00 H new ATOM 0 HA GLU A 2 8.100 -0.035 0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.202 1.188 0.630 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.395 2.380 -0.371 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.790 2.877 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.543 1.651 2.482 1.00 0.00 H new ATOM 35 N GLU A 3 5.890 0.305 -0.695 1.00 0.00 N ATOM 36 CA GLU A 3 4.541 0.596 -1.190 1.00 0.00 C ATOM 37 C GLU A 3 3.684 1.374 -0.163 1.00 0.00 C ATOM 38 O GLU A 3 2.723 0.901 0.439 1.00 0.00 O ATOM 39 CB GLU A 3 3.898 -0.732 -1.680 1.00 0.00 C ATOM 40 CG GLU A 3 4.593 -1.358 -2.934 1.00 0.00 C ATOM 41 CD GLU A 3 6.026 -1.809 -2.732 1.00 0.00 C ATOM 42 OE1 GLU A 3 6.316 -2.608 -1.803 1.00 0.00 O ATOM 43 OE2 GLU A 3 6.941 -1.373 -3.486 1.00 0.00 O ATOM 0 H GLU A 3 5.975 -0.667 -0.397 1.00 0.00 H new ATOM 0 HA GLU A 3 4.600 1.277 -2.039 1.00 0.00 H new ATOM 0 HB2 GLU A 3 3.923 -1.456 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.849 -0.550 -1.913 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.005 -2.214 -3.264 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.572 -0.627 -3.742 1.00 0.00 H new ATOM 50 N LEU A 4 4.127 2.626 0.044 1.00 0.00 N ATOM 51 CA LEU A 4 3.671 3.673 0.930 1.00 0.00 C ATOM 52 C LEU A 4 2.704 4.701 0.326 1.00 0.00 C ATOM 53 O LEU A 4 2.820 5.120 -0.824 1.00 0.00 O ATOM 54 CB LEU A 4 4.981 4.406 1.313 1.00 0.00 C ATOM 55 CG LEU A 4 4.908 5.394 2.484 1.00 0.00 C ATOM 56 CD1 LEU A 4 5.106 4.663 3.815 1.00 0.00 C ATOM 57 CD2 LEU A 4 5.960 6.482 2.277 1.00 0.00 C ATOM 0 H LEU A 4 4.929 2.957 -0.492 1.00 0.00 H new ATOM 0 HA LEU A 4 3.102 3.224 1.744 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.733 3.654 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.336 4.946 0.435 1.00 0.00 H new ATOM 0 HG LEU A 4 3.923 5.860 2.518 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.051 5.379 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.326 3.911 3.937 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.082 4.178 3.822 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.918 7.191 3.104 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.950 6.028 2.238 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.764 7.004 1.341 1.00 0.00 H new ATOM 69 N GLN A 5 1.735 5.158 1.135 1.00 0.00 N ATOM 70 CA GLN A 5 0.733 6.167 0.794 1.00 0.00 C ATOM 71 C GLN A 5 0.704 7.258 1.873 1.00 0.00 C ATOM 72 O GLN A 5 0.133 8.326 1.695 1.00 0.00 O ATOM 73 CB GLN A 5 -0.678 5.528 0.608 1.00 0.00 C ATOM 74 CG GLN A 5 -1.179 4.614 1.765 1.00 0.00 C ATOM 75 CD GLN A 5 -0.773 3.150 1.573 1.00 0.00 C ATOM 76 OE1 GLN A 5 -1.299 2.469 0.690 1.00 0.00 O ATOM 77 NE2 GLN A 5 0.163 2.640 2.393 1.00 0.00 N ATOM 0 H GLN A 5 1.628 4.814 2.089 1.00 0.00 H new ATOM 0 HA GLN A 5 1.010 6.620 -0.158 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.402 6.331 0.469 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.670 4.943 -0.312 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.778 4.978 2.711 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.265 4.681 1.832 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.582 3.226 3.115 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.454 1.668 2.293 1.00 0.00 H new ATOM 86 N ASP A 6 1.309 6.915 3.019 1.00 0.00 N ATOM 87 CA ASP A 6 1.519 7.522 4.315 1.00 0.00 C ATOM 88 C ASP A 6 2.603 8.598 4.476 1.00 0.00 C ATOM 89 O ASP A 6 3.785 8.266 4.459 1.00 0.00 O ATOM 90 CB ASP A 6 1.961 6.322 5.229 1.00 0.00 C ATOM 91 CG ASP A 6 1.233 5.032 4.883 1.00 0.00 C ATOM 92 OD1 ASP A 6 1.678 4.395 3.882 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.214 4.699 5.514 1.00 0.00 O ATOM 0 H ASP A 6 1.754 5.997 3.038 1.00 0.00 H new ATOM 0 HA ASP A 6 0.595 8.052 4.545 1.00 0.00 H new ATOM 0 HB2 ASP A 6 3.035 6.168 5.128 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.772 6.574 6.272 1.00 0.00 H new ATOM 98 N ASP A 7 2.232 9.884 4.669 1.00 0.00 N ATOM 99 CA ASP A 7 3.047 11.091 4.863 1.00 0.00 C ATOM 100 C ASP A 7 4.180 11.087 5.935 1.00 0.00 C ATOM 101 O ASP A 7 4.040 11.621 7.038 1.00 0.00 O ATOM 102 CB ASP A 7 2.082 12.278 5.196 1.00 0.00 C ATOM 103 CG ASP A 7 0.827 12.292 4.342 1.00 0.00 C ATOM 104 OD1 ASP A 7 -0.013 11.373 4.539 1.00 0.00 O ATOM 105 OD2 ASP A 7 0.676 13.243 3.539 1.00 0.00 O ATOM 0 H ASP A 7 1.240 10.121 4.694 1.00 0.00 H new ATOM 0 HA ASP A 7 3.592 11.172 3.922 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.797 12.221 6.247 1.00 0.00 H new ATOM 0 HB3 ASP A 7 2.615 13.219 5.061 1.00 0.00 H new ATOM 110 N TYR A 8 5.344 10.475 5.644 1.00 0.00 N ATOM 111 CA TYR A 8 6.491 10.395 6.549 1.00 0.00 C ATOM 112 C TYR A 8 7.835 10.835 5.892 1.00 0.00 C ATOM 113 O TYR A 8 8.324 11.951 6.031 1.00 0.00 O ATOM 114 CB TYR A 8 6.442 9.026 7.363 1.00 0.00 C ATOM 115 CG TYR A 8 7.356 7.948 6.867 1.00 0.00 C ATOM 116 CD1 TYR A 8 7.104 7.205 5.705 1.00 0.00 C ATOM 117 CD2 TYR A 8 8.540 7.730 7.571 1.00 0.00 C ATOM 118 CE1 TYR A 8 8.047 6.265 5.268 1.00 0.00 C ATOM 119 CE2 TYR A 8 9.472 6.792 7.130 1.00 0.00 C ATOM 120 CZ TYR A 8 9.230 6.054 5.975 1.00 0.00 C ATOM 121 OH TYR A 8 10.198 5.136 5.537 1.00 0.00 O ATOM 0 H TYR A 8 5.510 10.013 4.750 1.00 0.00 H new ATOM 0 HA TYR A 8 6.422 11.159 7.323 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.686 9.234 8.405 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.420 8.649 7.344 1.00 0.00 H new ATOM 0 HD1 TYR A 8 6.190 7.356 5.151 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.737 8.295 8.470 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.855 5.696 4.371 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.385 6.637 7.686 1.00 0.00 H new ATOM 0 HH TYR A 8 9.790 4.507 4.906 1.00 0.00 H new ATOM 131 N GLU A 9 8.423 9.875 5.163 1.00 0.00 N ATOM 132 CA GLU A 9 9.636 9.733 4.382 1.00 0.00 C ATOM 133 C GLU A 9 11.007 9.835 5.041 1.00 0.00 C ATOM 134 O GLU A 9 12.024 10.110 4.405 1.00 0.00 O ATOM 135 CB GLU A 9 9.455 10.140 2.922 1.00 0.00 C ATOM 136 CG GLU A 9 8.276 9.319 2.328 1.00 0.00 C ATOM 137 CD GLU A 9 6.962 10.086 2.283 1.00 0.00 C ATOM 138 OE1 GLU A 9 6.823 10.980 1.416 1.00 0.00 O ATOM 139 OE2 GLU A 9 6.085 9.763 3.123 1.00 0.00 O ATOM 0 H GLU A 9 7.926 8.986 5.110 1.00 0.00 H new ATOM 0 HA GLU A 9 9.776 8.653 4.346 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.249 11.208 2.848 1.00 0.00 H new ATOM 0 HB3 GLU A 9 10.370 9.952 2.359 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.537 9.002 1.318 1.00 0.00 H new ATOM 0 HG3 GLU A 9 8.139 8.414 2.921 1.00 0.00 H new ATOM 146 N ASP A 10 11.039 9.562 6.362 1.00 0.00 N ATOM 147 CA ASP A 10 12.228 9.564 7.205 1.00 0.00 C ATOM 148 C ASP A 10 12.296 8.497 8.327 1.00 0.00 C ATOM 149 O ASP A 10 13.100 7.566 8.294 1.00 0.00 O ATOM 150 CB ASP A 10 12.521 11.015 7.725 1.00 0.00 C ATOM 151 CG ASP A 10 11.488 11.605 8.688 1.00 0.00 C ATOM 152 OD1 ASP A 10 10.392 11.005 8.855 1.00 0.00 O ATOM 153 OD2 ASP A 10 11.845 12.620 9.332 1.00 0.00 O ATOM 0 H ASP A 10 10.194 9.325 6.882 1.00 0.00 H new ATOM 0 HA ASP A 10 13.035 9.240 6.547 1.00 0.00 H new ATOM 0 HB2 ASP A 10 13.491 11.012 8.222 1.00 0.00 H new ATOM 0 HB3 ASP A 10 12.606 11.678 6.864 1.00 0.00 H new ATOM 158 N MET A 11 11.455 8.627 9.369 1.00 0.00 N ATOM 159 CA MET A 11 11.354 7.785 10.552 1.00 0.00 C ATOM 160 C MET A 11 9.907 7.409 10.890 1.00 0.00 C ATOM 161 O MET A 11 9.029 8.247 11.078 1.00 0.00 O ATOM 162 CB MET A 11 11.997 8.592 11.720 1.00 0.00 C ATOM 163 CG MET A 11 11.936 7.986 13.139 1.00 0.00 C ATOM 164 SD MET A 11 12.647 6.322 13.297 1.00 0.00 S ATOM 165 CE MET A 11 12.305 6.241 15.080 1.00 0.00 C ATOM 0 H MET A 11 10.778 9.389 9.397 1.00 0.00 H new ATOM 0 HA MET A 11 11.867 6.839 10.377 1.00 0.00 H new ATOM 0 HB2 MET A 11 13.045 8.759 11.473 1.00 0.00 H new ATOM 0 HB3 MET A 11 11.518 9.570 11.754 1.00 0.00 H new ATOM 0 HG2 MET A 11 12.457 8.654 13.825 1.00 0.00 H new ATOM 0 HG3 MET A 11 10.894 7.951 13.458 1.00 0.00 H new ATOM 0 HE1 MET A 11 13.220 5.988 15.615 1.00 0.00 H new ATOM 0 HE2 MET A 11 11.939 7.208 15.425 1.00 0.00 H new ATOM 0 HE3 MET A 11 11.550 5.478 15.271 1.00 0.00 H new ATOM 175 N MET A 12 9.569 6.098 11.005 1.00 0.00 N ATOM 176 CA MET A 12 8.229 5.600 11.332 1.00 0.00 C ATOM 177 C MET A 12 7.845 5.664 12.831 1.00 0.00 C ATOM 178 O MET A 12 7.678 4.659 13.515 1.00 0.00 O ATOM 179 CB MET A 12 8.014 4.173 10.757 1.00 0.00 C ATOM 180 CG MET A 12 8.057 4.131 9.216 1.00 0.00 C ATOM 181 SD MET A 12 7.458 2.561 8.528 1.00 0.00 S ATOM 182 CE MET A 12 7.439 3.169 6.819 1.00 0.00 C ATOM 0 H MET A 12 10.246 5.348 10.867 1.00 0.00 H new ATOM 0 HA MET A 12 7.546 6.297 10.846 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.781 3.508 11.155 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.052 3.791 11.099 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.454 4.948 8.819 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.081 4.300 8.883 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.964 2.429 6.175 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.880 4.103 6.771 1.00 0.00 H new ATOM 0 HE3 MET A 12 8.461 3.341 6.482 1.00 0.00 H new ATOM 192 N GLU A 13 7.705 6.895 13.363 1.00 0.00 N ATOM 193 CA GLU A 13 7.364 7.214 14.742 1.00 0.00 C ATOM 194 C GLU A 13 6.020 7.942 14.841 1.00 0.00 C ATOM 195 O GLU A 13 5.749 8.918 14.142 1.00 0.00 O ATOM 196 CB GLU A 13 8.508 8.068 15.322 1.00 0.00 C ATOM 197 CG GLU A 13 8.500 8.254 16.856 1.00 0.00 C ATOM 198 CD GLU A 13 9.725 9.063 17.255 1.00 0.00 C ATOM 199 OE1 GLU A 13 9.746 10.272 16.912 1.00 0.00 O ATOM 200 OE2 GLU A 13 10.645 8.471 17.867 1.00 0.00 O ATOM 0 H GLU A 13 7.837 7.734 12.799 1.00 0.00 H new ATOM 0 HA GLU A 13 7.251 6.294 15.316 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.456 7.613 15.035 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.473 9.053 14.856 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.590 8.766 17.170 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.508 7.285 17.354 1.00 0.00 H new ATOM 207 N GLU A 14 5.104 7.483 15.726 1.00 0.00 N ATOM 208 CA GLU A 14 3.765 8.041 15.936 1.00 0.00 C ATOM 209 C GLU A 14 3.632 9.344 16.745 1.00 0.00 C ATOM 210 O GLU A 14 3.088 9.415 17.843 1.00 0.00 O ATOM 211 CB GLU A 14 2.815 6.933 16.410 1.00 0.00 C ATOM 212 CG GLU A 14 1.310 7.200 16.142 1.00 0.00 C ATOM 213 CD GLU A 14 0.474 5.949 16.394 1.00 0.00 C ATOM 214 OE1 GLU A 14 0.809 4.907 15.775 1.00 0.00 O ATOM 215 OE2 GLU A 14 -0.500 6.035 17.182 1.00 0.00 O ATOM 0 H GLU A 14 5.293 6.684 16.331 1.00 0.00 H new ATOM 0 HA GLU A 14 3.469 8.406 14.952 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.096 6.000 15.921 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.957 6.786 17.481 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.962 8.009 16.784 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.174 7.530 15.112 1.00 0.00 H new ATOM 222 N ASN A 15 4.126 10.462 16.179 1.00 0.00 N ATOM 223 CA ASN A 15 4.057 11.792 16.784 1.00 0.00 C ATOM 224 C ASN A 15 2.684 12.480 16.463 1.00 0.00 C ATOM 225 O ASN A 15 2.590 13.487 15.764 1.00 0.00 O ATOM 226 CB ASN A 15 5.220 12.680 16.279 1.00 0.00 C ATOM 227 CG ASN A 15 6.499 12.272 16.996 1.00 0.00 C ATOM 228 OD1 ASN A 15 6.634 12.562 18.184 1.00 0.00 O ATOM 229 ND2 ASN A 15 7.429 11.609 16.284 1.00 0.00 N ATOM 0 H ASN A 15 4.592 10.458 15.271 1.00 0.00 H new ATOM 0 HA ASN A 15 4.145 11.674 17.864 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.340 12.568 15.201 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.001 13.731 16.467 1.00 0.00 H new ATOM 0 HD21 ASN A 15 8.301 11.320 16.728 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.262 11.396 15.301 1.00 0.00 H new HETATM 236 N NH2 A 16 1.577 11.890 16.973 1.00 0.00 N TER 239 NH2 A 16