USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 10 SER OG : rot 180:sc= -0.399 USER MOD Single : A 11 ASN : amide:sc= 0.695 K(o=0.7,f=-0.68) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -8.963 2.643 2.586 1.00 0.00 N ATOM 39 CA PHE A 3 -7.587 2.243 2.919 1.00 0.00 C ATOM 40 C PHE A 3 -6.692 2.200 1.672 1.00 0.00 C ATOM 41 O PHE A 3 -5.461 2.221 1.787 1.00 0.00 O ATOM 42 CB PHE A 3 -7.547 0.883 3.660 1.00 0.00 C ATOM 43 CG PHE A 3 -8.296 -0.254 2.997 1.00 0.00 C ATOM 44 CD1 PHE A 3 -7.764 -0.914 1.897 1.00 0.00 C ATOM 45 CD2 PHE A 3 -9.523 -0.667 3.488 1.00 0.00 C ATOM 46 CE1 PHE A 3 -8.445 -1.958 1.300 1.00 0.00 C ATOM 47 CE2 PHE A 3 -10.209 -1.711 2.894 1.00 0.00 C ATOM 48 CZ PHE A 3 -9.669 -2.356 1.799 1.00 0.00 C ATOM 0 HA PHE A 3 -7.194 3.005 3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -6.505 0.586 3.778 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -7.953 1.025 4.661 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -6.806 -0.608 1.503 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.950 -0.168 4.345 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.020 -2.462 0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -11.166 -2.021 3.286 1.00 0.00 H new ATOM 0 HZ PHE A 3 -10.204 -3.171 1.334 1.00 0.00 H new ATOM 58 N PHE A 4 -7.323 2.153 0.484 1.00 0.00 N ATOM 59 CA PHE A 4 -6.604 2.101 -0.798 1.00 0.00 C ATOM 60 C PHE A 4 -5.804 3.391 -1.051 1.00 0.00 C ATOM 61 O PHE A 4 -4.634 3.336 -1.451 1.00 0.00 O ATOM 62 CB PHE A 4 -7.598 1.858 -1.944 1.00 0.00 C ATOM 63 CG PHE A 4 -6.984 1.219 -3.163 1.00 0.00 C ATOM 64 CD1 PHE A 4 -6.941 -0.161 -3.291 1.00 0.00 C ATOM 65 CD2 PHE A 4 -6.450 1.999 -4.177 1.00 0.00 C ATOM 66 CE1 PHE A 4 -6.378 -0.749 -4.408 1.00 0.00 C ATOM 67 CE2 PHE A 4 -5.887 1.416 -5.295 1.00 0.00 C ATOM 68 CZ PHE A 4 -5.851 0.040 -5.411 1.00 0.00 C ATOM 0 H PHE A 4 -8.338 2.150 0.388 1.00 0.00 H new ATOM 0 HA PHE A 4 -5.893 1.276 -0.753 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -8.406 1.223 -1.582 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -8.045 2.810 -2.231 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.352 -0.783 -2.510 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -6.475 3.075 -4.092 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -6.350 -1.825 -4.496 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -5.475 2.035 -6.078 1.00 0.00 H new ATOM 0 HZ PHE A 4 -5.411 -0.418 -6.285 1.00 0.00 H new ATOM 78 N ALA A 5 -6.444 4.546 -0.787 1.00 0.00 N ATOM 79 CA ALA A 5 -5.818 5.866 -0.969 1.00 0.00 C ATOM 80 C ALA A 5 -4.647 6.082 -0.005 1.00 0.00 C ATOM 81 O ALA A 5 -3.753 6.890 -0.276 1.00 0.00 O ATOM 82 CB ALA A 5 -6.855 6.965 -0.793 1.00 0.00 C ATOM 0 H ALA A 5 -7.404 4.589 -0.444 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.418 5.905 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.382 7.937 -0.930 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.647 6.840 -1.532 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.281 6.906 0.209 1.00 0.00 H new ATOM 88 N GLU A 6 -4.671 5.353 1.120 1.00 0.00 N ATOM 89 CA GLU A 6 -3.613 5.430 2.130 1.00 0.00 C ATOM 90 C GLU A 6 -2.542 4.371 1.860 1.00 0.00 C ATOM 91 O GLU A 6 -1.345 4.660 1.929 1.00 0.00 O ATOM 92 CB GLU A 6 -4.195 5.251 3.542 1.00 0.00 C ATOM 93 CG GLU A 6 -5.009 6.442 4.040 1.00 0.00 C ATOM 94 CD GLU A 6 -4.143 7.579 4.555 1.00 0.00 C ATOM 95 OE1 GLU A 6 -3.763 8.450 3.744 1.00 0.00 O ATOM 96 OE2 GLU A 6 -3.847 7.599 5.768 1.00 0.00 O1- ATOM 0 H GLU A 6 -5.419 4.699 1.352 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.154 6.417 2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.828 4.363 3.552 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.377 5.067 4.239 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -5.638 6.810 3.229 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.676 6.112 4.836 1.00 0.00 H new ATOM 103 N ASP A 7 -2.992 3.138 1.551 1.00 0.00 N ATOM 104 CA ASP A 7 -2.091 2.017 1.245 1.00 0.00 C ATOM 105 C ASP A 7 -1.398 2.201 -0.119 1.00 0.00 C ATOM 106 O ASP A 7 -0.276 1.714 -0.321 1.00 0.00 O ATOM 107 CB ASP A 7 -2.870 0.695 1.265 1.00 0.00 C ATOM 108 CG ASP A 7 -1.992 -0.502 1.587 1.00 0.00 C ATOM 109 OD1 ASP A 7 -1.793 -0.788 2.786 1.00 0.00 O ATOM 110 OD2 ASP A 7 -1.504 -1.152 0.639 1.00 0.00 O1- ATOM 0 H ASP A 7 -3.982 2.896 1.508 1.00 0.00 H new ATOM 0 HA ASP A 7 -1.317 1.994 2.012 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.670 0.761 2.002 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.342 0.542 0.295 1.00 0.00 H new ATOM 115 N VAL A 8 -2.096 2.908 -1.046 1.00 0.00 N ATOM 116 CA VAL A 8 -1.616 3.201 -2.425 1.00 0.00 C ATOM 117 C VAL A 8 -0.939 1.976 -3.093 1.00 0.00 C ATOM 118 O VAL A 8 -1.276 0.837 -2.757 1.00 0.00 O ATOM 119 CB VAL A 8 -0.692 4.474 -2.492 1.00 0.00 C ATOM 120 CG1 VAL A 8 -1.488 5.730 -2.163 1.00 0.00 C ATOM 121 CG2 VAL A 8 0.537 4.377 -1.582 1.00 0.00 C ATOM 0 H VAL A 8 -3.020 3.296 -0.855 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.512 3.428 -3.003 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.323 4.531 -3.516 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -0.833 6.600 -2.214 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.300 5.845 -2.881 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.901 5.646 -1.158 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.131 5.286 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.215 4.258 -0.547 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.140 3.518 -1.875 1.00 0.00 H new ATOM 131 N GLY A 9 -0.009 2.215 -4.045 1.00 0.00 N ATOM 132 CA GLY A 9 0.698 1.127 -4.720 1.00 0.00 C ATOM 133 C GLY A 9 1.694 0.423 -3.809 1.00 0.00 C ATOM 134 O GLY A 9 2.906 0.504 -4.026 1.00 0.00 O ATOM 0 H GLY A 9 0.261 3.149 -4.355 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.027 0.402 -5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.223 1.524 -5.589 1.00 0.00 H new ATOM 138 N SER A 10 1.167 -0.273 -2.780 1.00 0.00 N ATOM 139 CA SER A 10 1.972 -1.007 -1.781 1.00 0.00 C ATOM 140 C SER A 10 2.864 -0.054 -0.969 1.00 0.00 C ATOM 141 O SER A 10 4.095 -0.092 -1.074 1.00 0.00 O ATOM 142 CB SER A 10 2.803 -2.131 -2.441 1.00 0.00 C ATOM 143 OG SER A 10 3.420 -2.957 -1.466 1.00 0.00 O ATOM 0 H SER A 10 0.162 -0.342 -2.618 1.00 0.00 H new ATOM 0 HA SER A 10 1.278 -1.478 -1.085 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.158 -2.736 -3.078 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.566 -1.692 -3.084 1.00 0.00 H new ATOM 0 HG SER A 10 3.937 -3.660 -1.912 1.00 0.00 H new ATOM 149 N ASN A 11 2.218 0.807 -0.154 1.00 0.00 N ATOM 150 CA ASN A 11 2.930 1.779 0.697 1.00 0.00 C ATOM 151 C ASN A 11 3.939 1.072 1.616 1.00 0.00 C ATOM 152 O ASN A 11 5.125 1.423 1.626 1.00 0.00 O ATOM 153 CB ASN A 11 1.929 2.599 1.532 1.00 0.00 C ATOM 154 CG ASN A 11 2.456 3.971 1.931 1.00 0.00 C ATOM 155 OD1 ASN A 11 3.649 4.147 2.196 1.00 0.00 O ATOM 156 ND2 ASN A 11 1.565 4.953 1.977 1.00 0.00 N ATOM 0 H ASN A 11 1.202 0.847 -0.069 1.00 0.00 H new ATOM 0 HA ASN A 11 3.481 2.457 0.046 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.008 2.723 0.962 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.674 2.040 2.432 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.857 5.895 2.239 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.588 4.766 1.751 1.00 0.00 H new ATOM 163 N LYS A 12 3.458 0.048 2.351 1.00 0.00 N ATOM 164 CA LYS A 12 4.301 -0.743 3.261 1.00 0.00 C ATOM 165 C LYS A 12 5.414 -1.447 2.476 1.00 0.00 C ATOM 166 O LYS A 12 6.598 -1.353 2.833 1.00 0.00 O ATOM 167 CB LYS A 12 3.457 -1.773 4.026 1.00 0.00 C ATOM 168 CG LYS A 12 2.581 -1.166 5.112 1.00 0.00 C ATOM 169 CD LYS A 12 1.790 -2.235 5.853 1.00 0.00 C ATOM 170 CE LYS A 12 0.931 -1.638 6.960 1.00 0.00 C ATOM 171 NZ LYS A 12 -0.251 -0.904 6.423 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.482 -0.249 2.329 1.00 0.00 H new ATOM 0 HA LYS A 12 4.755 -0.066 3.984 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.824 -2.307 3.318 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.122 -2.509 4.478 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.204 -0.617 5.819 1.00 0.00 H new ATOM 0 HG3 LYS A 12 1.894 -0.446 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.154 -2.770 5.148 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.477 -2.965 6.280 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.592 -2.434 7.623 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.536 -0.959 7.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.806 -0.515 7.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.071 -0.128 5.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.844 -1.557 5.871 1.00 0.00 H new ATOM 185 N GLY A 13 5.016 -2.119 1.377 1.00 0.00 N ATOM 186 CA GLY A 13 5.964 -2.816 0.511 1.00 0.00 C ATOM 187 C GLY A 13 6.961 -1.863 -0.127 1.00 0.00 C ATOM 188 O GLY A 13 8.100 -2.245 -0.409 1.00 0.00 O ATOM 0 H GLY A 13 4.044 -2.189 1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.501 -3.567 1.091 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.419 -3.346 -0.270 1.00 0.00 H new ATOM 192 N ALA A 14 6.518 -0.613 -0.355 1.00 0.00 N ATOM 193 CA ALA A 14 7.373 0.431 -0.928 1.00 0.00 C ATOM 194 C ALA A 14 8.338 0.996 0.129 1.00 0.00 C ATOM 195 O ALA A 14 9.554 1.037 -0.099 1.00 0.00 O ATOM 196 CB ALA A 14 6.530 1.548 -1.533 1.00 0.00 C ATOM 0 H ALA A 14 5.568 -0.305 -0.148 1.00 0.00 H new ATOM 0 HA ALA A 14 7.967 -0.021 -1.722 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.185 2.312 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.897 1.140 -2.321 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.904 1.992 -0.759 1.00 0.00 H new ATOM 202 N ILE A 15 7.787 1.390 1.303 1.00 0.00 N ATOM 203 CA ILE A 15 8.603 1.959 2.401 1.00 0.00 C ATOM 204 C ILE A 15 9.540 0.915 3.028 1.00 0.00 C ATOM 205 O ILE A 15 10.683 1.233 3.369 1.00 0.00 O ATOM 206 CB ILE A 15 7.751 2.638 3.521 1.00 0.00 C ATOM 207 CG1 ILE A 15 6.684 1.693 4.102 1.00 0.00 C ATOM 208 CG2 ILE A 15 7.101 3.910 2.991 1.00 0.00 C ATOM 209 CD1 ILE A 15 6.582 1.740 5.614 1.00 0.00 C ATOM 0 H ILE A 15 6.791 1.325 1.512 1.00 0.00 H new ATOM 0 HA ILE A 15 9.203 2.736 1.927 1.00 0.00 H new ATOM 0 HB ILE A 15 8.431 2.891 4.334 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.715 1.948 3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.910 0.672 3.794 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.510 4.373 3.781 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.874 4.604 2.662 1.00 0.00 H new ATOM 0 HG23 ILE A 15 6.453 3.664 2.150 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.809 1.048 5.948 1.00 0.00 H new ATOM 0 HD12 ILE A 15 7.539 1.455 6.052 1.00 0.00 H new ATOM 0 HD13 ILE A 15 6.325 2.751 5.930 1.00 0.00 H new ATOM 221 N ILE A 16 9.046 -0.328 3.173 1.00 0.00 N ATOM 222 CA ILE A 16 9.854 -1.424 3.737 1.00 0.00 C ATOM 223 C ILE A 16 10.775 -2.000 2.646 1.00 0.00 C ATOM 224 O ILE A 16 11.909 -2.400 2.928 1.00 0.00 O ATOM 225 CB ILE A 16 8.966 -2.557 4.361 1.00 0.00 C ATOM 226 CG1 ILE A 16 7.965 -2.003 5.422 1.00 0.00 C ATOM 227 CG2 ILE A 16 9.820 -3.682 4.969 1.00 0.00 C ATOM 228 CD1 ILE A 16 8.578 -1.227 6.589 1.00 0.00 C ATOM 0 H ILE A 16 8.098 -0.597 2.909 1.00 0.00 H new ATOM 0 HA ILE A 16 10.456 -1.012 4.547 1.00 0.00 H new ATOM 0 HB ILE A 16 8.384 -2.976 3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 16 7.253 -1.352 4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.398 -2.841 5.828 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.168 -4.447 5.391 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.444 -4.125 4.193 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.454 -3.273 5.755 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.786 -0.892 7.259 1.00 0.00 H new ATOM 0 HD12 ILE A 16 9.266 -1.873 7.134 1.00 0.00 H new ATOM 0 HD13 ILE A 16 9.119 -0.362 6.206 1.00 0.00 H new ATOM 240 N GLY A 17 10.263 -2.030 1.404 1.00 0.00 N ATOM 241 CA GLY A 17 11.025 -2.526 0.260 1.00 0.00 C ATOM 242 C GLY A 17 12.156 -1.592 -0.156 1.00 0.00 C ATOM 243 O GLY A 17 13.263 -2.051 -0.454 1.00 0.00 O ATOM 0 H GLY A 17 9.321 -1.714 1.173 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.441 -3.504 0.504 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.350 -2.668 -0.584 1.00 0.00 H new ATOM 247 N LEU A 18 11.870 -0.279 -0.175 1.00 0.00 N ATOM 248 CA LEU A 18 12.862 0.734 -0.556 1.00 0.00 C ATOM 249 C LEU A 18 12.780 1.956 0.361 1.00 0.00 C ATOM 250 O LEU A 18 13.825 2.335 0.930 1.00 0.00 O ATOM 251 CB LEU A 18 12.702 1.147 -2.039 1.00 0.00 C ATOM 252 CG LEU A 18 11.289 1.545 -2.498 1.00 0.00 C ATOM 253 CD1 LEU A 18 11.100 3.053 -2.418 1.00 0.00 C ATOM 254 CD2 LEU A 18 11.030 1.049 -3.911 1.00 0.00 C ATOM 255 OXT LEU A 18 11.672 2.512 0.510 1.00 0.00 O1- ATOM 0 H LEU A 18 10.957 0.104 0.070 1.00 0.00 H new ATOM 0 HA LEU A 18 13.850 0.288 -0.438 1.00 0.00 H new ATOM 0 HB2 LEU A 18 13.371 1.985 -2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 18 13.041 0.319 -2.661 1.00 0.00 H new ATOM 0 HG LEU A 18 10.568 1.076 -1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.094 3.312 -2.747 1.00 0.00 H new ATOM 0 HD12 LEU A 18 11.241 3.383 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 18 11.830 3.546 -3.060 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.026 1.339 -4.220 1.00 0.00 H new ATOM 0 HD22 LEU A 18 11.760 1.489 -4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 18 11.118 -0.037 -3.937 1.00 0.00 H new