USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 13:sc= 0.669 USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.057 2.774 3.901 1.00 0.00 N ATOM 2 CA GLU A 1 -6.746 1.583 3.067 1.00 0.00 C ATOM 3 C GLU A 1 -6.347 2.016 1.652 1.00 0.00 C ATOM 4 O GLU A 1 -7.037 2.833 1.032 1.00 0.00 O ATOM 5 CB GLU A 1 -7.993 0.677 3.046 1.00 0.00 C ATOM 6 CG GLU A 1 -7.769 -0.704 2.428 1.00 0.00 C ATOM 7 CD GLU A 1 -9.023 -1.559 2.429 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.022 -1.156 1.795 1.00 0.00 O ATOM 9 OE2 GLU A 1 -9.007 -2.634 3.064 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.326 2.467 4.858 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.219 3.387 3.957 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.844 3.302 3.473 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.904 1.032 3.485 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -8.350 0.549 4.068 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.784 1.184 2.493 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.416 -0.586 1.403 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.982 -1.220 2.978 1.00 0.00 H new ATOM 18 N GLU A 2 -5.233 1.454 1.165 1.00 0.00 N ATOM 19 CA GLU A 2 -4.714 1.757 -0.171 1.00 0.00 C ATOM 20 C GLU A 2 -4.725 0.520 -1.074 1.00 0.00 C ATOM 21 O GLU A 2 -5.586 0.413 -1.954 1.00 0.00 O ATOM 22 CB GLU A 2 -3.299 2.364 -0.076 1.00 0.00 C ATOM 23 CG GLU A 2 -3.242 3.783 0.508 1.00 0.00 C ATOM 24 CD GLU A 2 -3.570 3.867 1.995 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.833 3.267 2.802 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.566 4.537 2.345 1.00 0.00 O ATOM 0 H GLU A 2 -4.670 0.780 1.684 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.374 2.495 -0.627 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.679 1.709 0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.858 2.379 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.244 4.190 0.345 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -3.938 4.417 -0.041 1.00 0.00 H new ATOM 33 N SER A 3 -3.762 -0.420 -0.857 1.00 0.00 N ATOM 34 CA SER A 3 -3.640 -1.673 -1.649 1.00 0.00 C ATOM 35 C SER A 3 -3.596 -1.428 -3.166 1.00 0.00 C ATOM 36 O SER A 3 -3.638 -2.383 -3.956 1.00 0.00 O ATOM 37 CB SER A 3 -4.764 -2.657 -1.300 1.00 0.00 C ATOM 38 OG SER A 3 -6.040 -2.083 -1.528 1.00 0.00 O ATOM 0 H SER A 3 -3.052 -0.329 -0.130 1.00 0.00 H new ATOM 0 HA SER A 3 -2.682 -2.112 -1.372 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.657 -3.561 -1.899 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.678 -2.955 -0.255 1.00 0.00 H new ATOM 0 HG SER A 3 -5.940 -1.263 -2.055 1.00 0.00 H new ATOM 44 N ASP A 4 -3.476 -0.147 -3.561 1.00 0.00 N ATOM 45 CA ASP A 4 -3.388 0.235 -4.975 1.00 0.00 C ATOM 46 C ASP A 4 -1.974 -0.036 -5.491 1.00 0.00 C ATOM 47 O ASP A 4 -1.664 0.197 -6.667 1.00 0.00 O ATOM 48 CB ASP A 4 -3.783 1.714 -5.166 1.00 0.00 C ATOM 49 CG ASP A 4 -2.969 2.685 -4.317 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.039 2.598 -3.072 1.00 0.00 O ATOM 51 OD2 ASP A 4 -2.262 3.532 -4.903 1.00 0.00 O ATOM 0 H ASP A 4 -3.438 0.641 -2.915 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.089 -0.366 -5.554 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -3.665 1.979 -6.217 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.839 1.832 -4.924 1.00 0.00 H new ATOM 56 N ASP A 5 -1.140 -0.546 -4.570 1.00 0.00 N ATOM 57 CA ASP A 5 0.252 -0.888 -4.853 1.00 0.00 C ATOM 58 C ASP A 5 0.536 -2.317 -4.398 1.00 0.00 C ATOM 59 O ASP A 5 0.818 -3.194 -5.223 1.00 0.00 O ATOM 60 CB ASP A 5 1.191 0.098 -4.144 1.00 0.00 C ATOM 61 CG ASP A 5 1.005 1.533 -4.614 1.00 0.00 C ATOM 62 OD1 ASP A 5 1.253 1.812 -5.810 1.00 0.00 O ATOM 63 OD2 ASP A 5 0.609 2.379 -3.786 1.00 0.00 O ATOM 0 H ASP A 5 -1.419 -0.731 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 5 0.427 -0.821 -5.927 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.018 0.048 -3.069 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.224 -0.204 -4.315 1.00 0.00 H new ATOM 68 N ASP A 6 0.437 -2.533 -3.074 1.00 0.00 N ATOM 69 CA ASP A 6 0.651 -3.838 -2.451 1.00 0.00 C ATOM 70 C ASP A 6 -0.284 -4.014 -1.255 1.00 0.00 C ATOM 71 O ASP A 6 -1.125 -4.920 -1.241 1.00 0.00 O ATOM 72 CB ASP A 6 2.130 -4.019 -2.037 1.00 0.00 C ATOM 73 CG ASP A 6 2.665 -2.893 -1.159 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.704 -1.732 -1.626 1.00 0.00 O ATOM 75 OD2 ASP A 6 3.046 -3.175 -0.003 1.00 0.00 O ATOM 0 H ASP A 6 0.204 -1.797 -2.407 1.00 0.00 H new ATOM 0 HA ASP A 6 0.419 -4.612 -3.182 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.235 -4.964 -1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.743 -4.089 -2.935 1.00 0.00 H new ATOM 80 N MET A 7 -0.112 -3.134 -0.264 1.00 0.00 N ATOM 81 CA MET A 7 -0.907 -3.146 0.961 1.00 0.00 C ATOM 82 C MET A 7 -1.583 -1.799 1.200 1.00 0.00 C ATOM 83 O MET A 7 -1.413 -0.864 0.412 1.00 0.00 O ATOM 84 CB MET A 7 -0.022 -3.480 2.155 1.00 0.00 C ATOM 85 CG MET A 7 0.810 -4.733 1.960 1.00 0.00 C ATOM 86 SD MET A 7 1.586 -5.305 3.484 1.00 0.00 S ATOM 87 CE MET A 7 2.457 -6.755 2.897 1.00 0.00 C ATOM 0 H MET A 7 0.587 -2.391 -0.292 1.00 0.00 H new ATOM 0 HA MET A 7 -1.679 -3.906 0.846 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.643 -2.639 2.351 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.649 -3.603 3.038 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.176 -5.525 1.561 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.582 -4.538 1.216 1.00 0.00 H new ATOM 0 HE1 MET A 7 2.988 -7.221 3.727 1.00 0.00 H new ATOM 0 HE2 MET A 7 1.743 -7.464 2.479 1.00 0.00 H new ATOM 0 HE3 MET A 7 3.171 -6.463 2.127 1.00 0.00 H new ATOM 97 N GLY A 8 -2.342 -1.715 2.307 1.00 0.00 N ATOM 98 CA GLY A 8 -3.042 -0.489 2.670 1.00 0.00 C ATOM 99 C GLY A 8 -2.158 0.494 3.418 1.00 0.00 C ATOM 100 O GLY A 8 -2.643 1.242 4.275 1.00 0.00 O ATOM 0 H GLY A 8 -2.481 -2.486 2.960 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.424 -0.013 1.767 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.905 -0.738 3.288 1.00 0.00 H new ATOM 104 N PHE A 9 -0.860 0.480 3.081 1.00 0.00 N ATOM 105 CA PHE A 9 0.134 1.352 3.689 1.00 0.00 C ATOM 106 C PHE A 9 0.329 2.624 2.857 1.00 0.00 C ATOM 107 O PHE A 9 -0.337 3.634 3.106 1.00 0.00 O ATOM 108 CB PHE A 9 1.445 0.566 3.845 1.00 0.00 C ATOM 109 CG PHE A 9 1.405 -0.568 4.857 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.375 -1.509 4.882 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.419 -0.685 5.787 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.369 -2.531 5.812 1.00 0.00 C ATOM 113 CE2 PHE A 9 2.418 -1.705 6.720 1.00 0.00 C ATOM 114 CZ PHE A 9 1.392 -2.627 6.733 1.00 0.00 C ATOM 0 H PHE A 9 -0.476 -0.145 2.372 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.207 1.673 4.673 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.721 0.155 2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.234 1.261 4.133 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.429 -1.438 4.164 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.226 0.032 5.785 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -0.434 -3.253 5.818 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.221 -1.780 7.439 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.389 -3.423 7.463 1.00 0.00 H new ATOM 124 N GLY A 10 1.234 2.566 1.872 1.00 0.00 N ATOM 125 CA GLY A 10 1.491 3.719 1.014 1.00 0.00 C ATOM 126 C GLY A 10 2.654 3.508 0.064 1.00 0.00 C ATOM 127 O GLY A 10 3.784 3.900 0.372 1.00 0.00 O ATOM 0 H GLY A 10 1.793 1.741 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.594 3.941 0.436 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.693 4.590 1.637 1.00 0.00 H new ATOM 131 N LEU A 11 2.364 2.899 -1.109 1.00 0.00 N ATOM 132 CA LEU A 11 3.363 2.619 -2.169 1.00 0.00 C ATOM 133 C LEU A 11 4.572 1.806 -1.658 1.00 0.00 C ATOM 134 O LEU A 11 5.734 2.164 -1.904 1.00 0.00 O ATOM 135 CB LEU A 11 3.811 3.942 -2.831 1.00 0.00 C ATOM 136 CG LEU A 11 2.731 4.722 -3.617 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.619 5.264 -2.714 1.00 0.00 C ATOM 138 CD2 LEU A 11 3.374 5.860 -4.379 1.00 0.00 C ATOM 0 H LEU A 11 1.424 2.585 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 11 2.879 1.991 -2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.206 4.596 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.635 3.722 -3.510 1.00 0.00 H new ATOM 0 HG LEU A 11 2.268 4.020 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.889 5.802 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.127 4.435 -2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.048 5.941 -1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.609 6.406 -4.931 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.867 6.534 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.110 5.461 -5.077 1.00 0.00 H new ATOM 149 N PHE A 12 4.271 0.701 -0.957 1.00 0.00 N ATOM 150 CA PHE A 12 5.289 -0.202 -0.407 1.00 0.00 C ATOM 151 C PHE A 12 5.620 -1.325 -1.392 1.00 0.00 C ATOM 152 O PHE A 12 6.346 -2.271 -1.053 1.00 0.00 O ATOM 153 CB PHE A 12 4.794 -0.779 0.934 1.00 0.00 C ATOM 154 CG PHE A 12 4.743 0.209 2.087 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.278 1.508 1.929 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.167 -0.184 3.340 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.243 2.389 2.992 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.137 0.689 4.411 1.00 0.00 C ATOM 159 CZ PHE A 12 4.675 1.979 4.237 1.00 0.00 C ATOM 0 H PHE A 12 3.314 0.410 -0.757 1.00 0.00 H new ATOM 0 HA PHE A 12 6.205 0.364 -0.237 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.796 -1.192 0.787 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.443 -1.608 1.216 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.938 1.835 0.958 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.529 -1.191 3.486 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.879 3.396 2.849 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.475 0.363 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.652 2.664 5.072 1.00 0.00 H new ATOM 169 N ASP A 13 5.086 -1.198 -2.617 1.00 0.00 N ATOM 170 CA ASP A 13 5.305 -2.178 -3.686 1.00 0.00 C ATOM 171 C ASP A 13 6.488 -1.753 -4.562 1.00 0.00 C ATOM 172 O ASP A 13 7.283 -2.635 -4.949 1.00 0.00 O ATOM 173 CB ASP A 13 4.025 -2.326 -4.532 1.00 0.00 C ATOM 174 CG ASP A 13 4.089 -3.459 -5.552 1.00 0.00 C ATOM 175 OD1 ASP A 13 4.214 -4.634 -5.139 1.00 0.00 O ATOM 176 OD2 ASP A 13 4.010 -3.168 -6.764 1.00 0.00 O ATOM 177 OXT ASP A 13 6.604 -0.544 -4.852 1.00 0.00 O ATOM 0 H ASP A 13 4.493 -0.415 -2.891 1.00 0.00 H new ATOM 0 HA ASP A 13 5.541 -3.144 -3.240 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.178 -2.496 -3.867 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.836 -1.389 -5.055 1.00 0.00 H new TER 182 ASP A 13