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 USER MOD Single : A 11 ASN : amide:sc= -2.99! C(o=-3!,f=-6.1!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N PHE A 3 -4.873 5.766 6.398 1.00 0.00 N ATOM 39 CA PHE A 3 -4.623 6.100 4.972 1.00 0.00 C ATOM 40 C PHE A 3 -4.372 4.841 4.104 1.00 0.00 C ATOM 41 O PHE A 3 -3.644 4.901 3.103 1.00 0.00 O ATOM 42 CB PHE A 3 -3.442 7.087 4.847 1.00 0.00 C ATOM 43 CG PHE A 3 -3.733 8.457 5.394 1.00 0.00 C ATOM 44 CD1 PHE A 3 -4.286 9.438 4.587 1.00 0.00 C ATOM 45 CD2 PHE A 3 -3.454 8.763 6.717 1.00 0.00 C ATOM 46 CE1 PHE A 3 -4.554 10.698 5.087 1.00 0.00 C ATOM 47 CE2 PHE A 3 -3.720 10.021 7.224 1.00 0.00 C ATOM 48 CZ PHE A 3 -4.271 10.990 6.408 1.00 0.00 C ATOM 0 HA PHE A 3 -5.528 6.575 4.592 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -2.579 6.674 5.369 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.166 7.177 3.796 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -4.510 9.215 3.554 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.023 8.009 7.359 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -4.984 11.454 4.446 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -3.497 10.246 8.257 1.00 0.00 H new ATOM 0 HZ PHE A 3 -4.480 11.974 6.801 1.00 0.00 H new ATOM 58 N PHE A 4 -5.001 3.704 4.483 1.00 0.00 N ATOM 59 CA PHE A 4 -4.849 2.429 3.755 1.00 0.00 C ATOM 60 C PHE A 4 -5.240 2.546 2.269 1.00 0.00 C ATOM 61 O PHE A 4 -4.497 2.091 1.393 1.00 0.00 O ATOM 62 CB PHE A 4 -5.660 1.308 4.445 1.00 0.00 C ATOM 63 CG PHE A 4 -7.148 1.560 4.545 1.00 0.00 C ATOM 64 CD1 PHE A 4 -7.671 2.307 5.587 1.00 0.00 C ATOM 65 CD2 PHE A 4 -8.014 1.044 3.594 1.00 0.00 C ATOM 66 CE1 PHE A 4 -9.030 2.537 5.680 1.00 0.00 C ATOM 67 CE2 PHE A 4 -9.374 1.270 3.682 1.00 0.00 C ATOM 68 CZ PHE A 4 -9.883 2.018 4.725 1.00 0.00 C ATOM 0 H PHE A 4 -5.620 3.647 5.292 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.790 2.171 3.785 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -5.501 0.378 3.900 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -5.264 1.160 5.450 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -7.008 2.715 6.336 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -7.621 0.459 2.775 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -9.425 3.121 6.498 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -10.039 0.862 2.935 1.00 0.00 H new ATOM 0 HZ PHE A 4 -10.946 2.197 4.794 1.00 0.00 H new ATOM 78 N ALA A 5 -6.391 3.196 2.005 1.00 0.00 N ATOM 79 CA ALA A 5 -6.916 3.388 0.638 1.00 0.00 C ATOM 80 C ALA A 5 -5.908 4.077 -0.293 1.00 0.00 C ATOM 81 O ALA A 5 -5.930 3.862 -1.508 1.00 0.00 O ATOM 82 CB ALA A 5 -8.211 4.186 0.686 1.00 0.00 C ATOM 0 H ALA A 5 -6.981 3.602 2.731 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.105 2.397 0.226 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -8.592 4.323 -0.326 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -8.948 3.647 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.022 5.160 1.138 1.00 0.00 H new ATOM 88 N GLU A 6 -5.037 4.902 0.295 1.00 0.00 N ATOM 89 CA GLU A 6 -4.002 5.612 -0.454 1.00 0.00 C ATOM 90 C GLU A 6 -2.663 4.874 -0.331 1.00 0.00 C ATOM 91 O GLU A 6 -1.908 4.782 -1.303 1.00 0.00 O ATOM 92 CB GLU A 6 -3.868 7.055 0.063 1.00 0.00 C ATOM 93 CG GLU A 6 -3.381 8.055 -0.984 1.00 0.00 C ATOM 94 CD GLU A 6 -4.486 8.524 -1.915 1.00 0.00 C ATOM 95 OE1 GLU A 6 -4.696 7.875 -2.962 1.00 0.00 O ATOM 96 OE2 GLU A 6 -5.140 9.539 -1.597 1.00 0.00 O1- ATOM 0 H GLU A 6 -5.031 5.094 1.297 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.287 5.645 -1.505 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -4.836 7.385 0.441 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.177 7.064 0.906 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.947 8.919 -0.480 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.586 7.598 -1.573 1.00 0.00 H new ATOM 103 N ASP A 7 -2.385 4.354 0.878 1.00 0.00 N ATOM 104 CA ASP A 7 -1.145 3.615 1.164 1.00 0.00 C ATOM 105 C ASP A 7 -1.091 2.233 0.491 1.00 0.00 C ATOM 106 O ASP A 7 -0.003 1.675 0.331 1.00 0.00 O ATOM 107 CB ASP A 7 -0.956 3.461 2.673 1.00 0.00 C ATOM 108 CG ASP A 7 -0.409 4.718 3.318 1.00 0.00 C ATOM 109 OD1 ASP A 7 -1.140 5.729 3.362 1.00 0.00 O ATOM 110 OD2 ASP A 7 0.750 4.693 3.779 1.00 0.00 O1- ATOM 0 H ASP A 7 -3.011 4.434 1.679 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.332 4.206 0.742 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.911 3.207 3.132 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.277 2.631 2.869 1.00 0.00 H new ATOM 115 N VAL A 8 -2.264 1.682 0.105 1.00 0.00 N ATOM 116 CA VAL A 8 -2.337 0.352 -0.557 1.00 0.00 C ATOM 117 C VAL A 8 -1.466 0.264 -1.823 1.00 0.00 C ATOM 118 O VAL A 8 -0.950 -0.810 -2.149 1.00 0.00 O ATOM 119 CB VAL A 8 -3.792 -0.071 -0.918 1.00 0.00 C ATOM 120 CG1 VAL A 8 -4.486 -0.677 0.292 1.00 0.00 C ATOM 121 CG2 VAL A 8 -4.618 1.087 -1.485 1.00 0.00 C ATOM 0 H VAL A 8 -3.170 2.132 0.238 1.00 0.00 H new ATOM 0 HA VAL A 8 -1.946 -0.340 0.189 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.718 -0.823 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -5.501 -0.967 0.022 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.934 -1.556 0.626 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.520 0.057 1.097 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -5.623 0.736 -1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -4.676 1.888 -0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -4.144 1.462 -2.392 1.00 0.00 H new ATOM 131 N GLY A 9 -1.313 1.400 -2.522 1.00 0.00 N ATOM 132 CA GLY A 9 -0.503 1.453 -3.742 1.00 0.00 C ATOM 133 C GLY A 9 0.999 1.322 -3.487 1.00 0.00 C ATOM 134 O GLY A 9 1.763 1.042 -4.416 1.00 0.00 O ATOM 0 H GLY A 9 -1.739 2.289 -2.262 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.820 0.655 -4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.695 2.396 -4.255 1.00 0.00 H new ATOM 138 N SER A 10 1.410 1.524 -2.229 1.00 0.00 N ATOM 139 CA SER A 10 2.817 1.434 -1.838 1.00 0.00 C ATOM 140 C SER A 10 3.020 0.346 -0.773 1.00 0.00 C ATOM 141 O SER A 10 3.828 -0.580 -0.960 1.00 0.00 O ATOM 142 CB SER A 10 3.299 2.800 -1.325 1.00 0.00 C ATOM 143 OG SER A 10 3.197 3.788 -2.335 1.00 0.00 O ATOM 0 H SER A 10 0.780 1.753 -1.460 1.00 0.00 H new ATOM 0 HA SER A 10 3.409 1.156 -2.710 1.00 0.00 H new ATOM 0 HB2 SER A 10 2.706 3.097 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.334 2.722 -0.991 1.00 0.00 H new ATOM 0 HG SER A 10 3.508 4.648 -1.984 1.00 0.00 H new ATOM 149 N ASN A 11 2.276 0.479 0.351 1.00 0.00 N ATOM 150 CA ASN A 11 2.299 -0.464 1.498 1.00 0.00 C ATOM 151 C ASN A 11 3.713 -0.919 1.902 1.00 0.00 C ATOM 152 O ASN A 11 4.711 -0.321 1.481 1.00 0.00 O ATOM 153 CB ASN A 11 1.396 -1.676 1.201 1.00 0.00 C ATOM 154 CG ASN A 11 0.134 -1.676 2.041 1.00 0.00 C ATOM 155 OD1 ASN A 11 -0.889 -1.119 1.646 1.00 0.00 O ATOM 156 ND2 ASN A 11 0.202 -2.303 3.211 1.00 0.00 N ATOM 0 H ASN A 11 1.632 1.257 0.490 1.00 0.00 H new ATOM 0 HA ASN A 11 1.912 0.083 2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.126 -1.675 0.145 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.953 -2.595 1.387 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.615 -2.335 3.821 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.071 -2.752 3.499 1.00 0.00 H new ATOM 163 N LYS A 12 3.782 -1.973 2.745 1.00 0.00 N ATOM 164 CA LYS A 12 5.054 -2.538 3.225 1.00 0.00 C ATOM 165 C LYS A 12 6.011 -2.829 2.065 1.00 0.00 C ATOM 166 O LYS A 12 7.211 -2.554 2.161 1.00 0.00 O ATOM 167 CB LYS A 12 4.799 -3.827 4.025 1.00 0.00 C ATOM 168 CG LYS A 12 4.158 -3.601 5.394 1.00 0.00 C ATOM 169 CD LYS A 12 5.198 -3.313 6.471 1.00 0.00 C ATOM 170 CE LYS A 12 4.554 -3.073 7.830 1.00 0.00 C ATOM 171 NZ LYS A 12 4.038 -4.332 8.439 1.00 0.00 N1+ ATOM 0 H LYS A 12 2.958 -2.452 3.108 1.00 0.00 H new ATOM 0 HA LYS A 12 5.520 -1.796 3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.155 -4.483 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.746 -4.349 4.162 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.458 -2.767 5.334 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.581 -4.482 5.674 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.891 -4.151 6.540 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.783 -2.438 6.187 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.284 -2.619 8.501 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.735 -2.362 7.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.609 -4.120 9.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.322 -4.753 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.823 -5.002 8.568 1.00 0.00 H new ATOM 185 N GLY A 13 5.440 -3.339 0.952 1.00 0.00 N ATOM 186 CA GLY A 13 6.210 -3.670 -0.250 1.00 0.00 C ATOM 187 C GLY A 13 7.036 -2.505 -0.774 1.00 0.00 C ATOM 188 O GLY A 13 8.215 -2.679 -1.097 1.00 0.00 O ATOM 0 H GLY A 13 4.441 -3.529 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.873 -4.507 -0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.526 -4.002 -1.031 1.00 0.00 H new ATOM 192 N ALA A 14 6.416 -1.316 -0.860 1.00 0.00 N ATOM 193 CA ALA A 14 7.122 -0.118 -1.321 1.00 0.00 C ATOM 194 C ALA A 14 7.810 0.595 -0.153 1.00 0.00 C ATOM 195 O ALA A 14 8.922 1.118 -0.313 1.00 0.00 O ATOM 196 CB ALA A 14 6.177 0.826 -2.036 1.00 0.00 C ATOM 0 H ALA A 14 5.437 -1.163 -0.618 1.00 0.00 H new ATOM 0 HA ALA A 14 7.889 -0.434 -2.028 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.726 1.707 -2.368 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.743 0.322 -2.899 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.381 1.129 -1.355 1.00 0.00 H new ATOM 202 N ILE A 15 7.150 0.604 1.028 1.00 0.00 N ATOM 203 CA ILE A 15 7.713 1.245 2.233 1.00 0.00 C ATOM 204 C ILE A 15 9.008 0.534 2.692 1.00 0.00 C ATOM 205 O ILE A 15 9.879 1.170 3.295 1.00 0.00 O ATOM 206 CB ILE A 15 6.672 1.323 3.402 1.00 0.00 C ATOM 207 CG1 ILE A 15 5.466 2.189 2.982 1.00 0.00 C ATOM 208 CG2 ILE A 15 7.303 1.894 4.681 1.00 0.00 C ATOM 209 CD1 ILE A 15 4.179 1.887 3.733 1.00 0.00 C ATOM 0 H ILE A 15 6.234 0.177 1.169 1.00 0.00 H new ATOM 0 HA ILE A 15 7.966 2.269 1.958 1.00 0.00 H new ATOM 0 HB ILE A 15 6.335 0.309 3.615 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.720 3.239 3.130 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.290 2.051 1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 15 6.553 1.934 5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 15 8.128 1.255 4.996 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.677 2.899 4.485 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.386 2.542 3.373 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.895 0.848 3.566 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.332 2.054 4.799 1.00 0.00 H new ATOM 221 N ILE A 16 9.139 -0.777 2.393 1.00 0.00 N ATOM 222 CA ILE A 16 10.348 -1.531 2.762 1.00 0.00 C ATOM 223 C ILE A 16 11.482 -1.251 1.750 1.00 0.00 C ATOM 224 O ILE A 16 12.640 -1.067 2.139 1.00 0.00 O ATOM 225 CB ILE A 16 10.062 -3.072 2.917 1.00 0.00 C ATOM 226 CG1 ILE A 16 11.189 -3.776 3.696 1.00 0.00 C ATOM 227 CG2 ILE A 16 9.833 -3.777 1.576 1.00 0.00 C ATOM 228 CD1 ILE A 16 11.020 -3.727 5.203 1.00 0.00 C ATOM 0 H ILE A 16 8.431 -1.325 1.904 1.00 0.00 H new ATOM 0 HA ILE A 16 10.675 -1.185 3.742 1.00 0.00 H new ATOM 0 HB ILE A 16 9.135 -3.146 3.485 1.00 0.00 H new ATOM 0 HG12 ILE A 16 11.240 -4.818 3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 16 12.141 -3.316 3.432 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.641 -4.836 1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 16 8.976 -3.331 1.072 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.719 -3.667 0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 16 11.853 -4.244 5.680 1.00 0.00 H new ATOM 0 HD12 ILE A 16 11.001 -2.688 5.533 1.00 0.00 H new ATOM 0 HD13 ILE A 16 10.085 -4.213 5.480 1.00 0.00 H new ATOM 240 N GLY A 17 11.120 -1.224 0.455 1.00 0.00 N ATOM 241 CA GLY A 17 12.073 -0.945 -0.617 1.00 0.00 C ATOM 242 C GLY A 17 12.523 0.509 -0.649 1.00 0.00 C ATOM 243 O GLY A 17 13.714 0.791 -0.809 1.00 0.00 O ATOM 0 H GLY A 17 10.168 -1.394 0.132 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.946 -1.587 -0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.619 -1.200 -1.575 1.00 0.00 H new ATOM 247 N LEU A 18 11.558 1.426 -0.493 1.00 0.00 N ATOM 248 CA LEU A 18 11.835 2.862 -0.503 1.00 0.00 C ATOM 249 C LEU A 18 11.219 3.537 0.725 1.00 0.00 C ATOM 250 O LEU A 18 9.980 3.472 0.883 1.00 0.00 O ATOM 251 CB LEU A 18 11.299 3.499 -1.798 1.00 0.00 C ATOM 252 CG LEU A 18 11.961 4.821 -2.216 1.00 0.00 C ATOM 253 CD1 LEU A 18 13.220 4.567 -3.036 1.00 0.00 C ATOM 254 CD2 LEU A 18 10.979 5.681 -2.999 1.00 0.00 C ATOM 255 OXT LEU A 18 11.984 4.125 1.519 1.00 0.00 O1- ATOM 0 H LEU A 18 10.574 1.193 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 18 12.915 3.008 -0.466 1.00 0.00 H new ATOM 0 HB2 LEU A 18 11.419 2.782 -2.610 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.229 3.671 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 18 12.250 5.356 -1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.668 5.519 -3.319 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.931 3.993 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.962 4.007 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 18 11.463 6.614 -3.288 1.00 0.00 H new ATOM 0 HD22 LEU A 18 10.659 5.146 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.111 5.900 -2.377 1.00 0.00 H new