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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 90:sc= 0.194 USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 8.074 0.582 -1.605 1.00 0.00 N ATOM 23 CA LEU A 2 7.190 1.782 -1.648 1.00 0.00 C ATOM 24 C LEU A 2 5.745 1.360 -1.920 1.00 0.00 C ATOM 25 O LEU A 2 4.819 1.845 -1.301 1.00 0.00 O ATOM 26 CB LEU A 2 7.730 2.631 -2.799 1.00 0.00 C ATOM 27 CG LEU A 2 9.127 3.143 -2.444 1.00 0.00 C ATOM 28 CD1 LEU A 2 10.075 2.897 -3.619 1.00 0.00 C ATOM 29 CD2 LEU A 2 9.060 4.643 -2.149 1.00 0.00 C ATOM 0 HA LEU A 2 7.188 2.331 -0.706 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.770 2.040 -3.714 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.061 3.470 -2.991 1.00 0.00 H new ATOM 0 HG LEU A 2 9.495 2.615 -1.564 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.070 3.262 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.123 1.829 -3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.708 3.425 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.055 5.009 -1.896 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.692 5.171 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.385 4.819 -1.312 1.00 0.00 H new ATOM 41 N GLY A 3 5.545 0.457 -2.841 1.00 0.00 N ATOM 42 CA GLY A 3 4.160 0.002 -3.149 1.00 0.00 C ATOM 43 C GLY A 3 3.634 -0.843 -1.989 1.00 0.00 C ATOM 44 O GLY A 3 2.443 -0.962 -1.784 1.00 0.00 O ATOM 0 H GLY A 3 6.280 0.015 -3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.510 0.862 -3.311 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.153 -0.581 -4.070 1.00 0.00 H new ATOM 48 N LYS A 4 4.515 -1.428 -1.224 1.00 0.00 N ATOM 49 CA LYS A 4 4.066 -2.263 -0.073 1.00 0.00 C ATOM 50 C LYS A 4 3.268 -1.409 0.913 1.00 0.00 C ATOM 51 O LYS A 4 2.293 -1.851 1.488 1.00 0.00 O ATOM 52 CB LYS A 4 5.354 -2.771 0.576 1.00 0.00 C ATOM 53 CG LYS A 4 6.063 -3.733 -0.381 1.00 0.00 C ATOM 54 CD LYS A 4 5.198 -4.979 -0.587 1.00 0.00 C ATOM 55 CE LYS A 4 6.059 -6.232 -0.409 1.00 0.00 C ATOM 56 NZ LYS A 4 6.705 -6.447 -1.733 1.00 0.00 N ATOM 0 H LYS A 4 5.526 -1.364 -1.346 1.00 0.00 H new ATOM 0 HA LYS A 4 3.418 -3.083 -0.383 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.008 -1.933 0.816 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.126 -3.277 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.246 -3.242 -1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.035 -4.015 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.375 -4.986 0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.755 -4.967 -1.583 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.803 -6.091 0.375 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.452 -7.091 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.313 -7.290 -1.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.973 -6.585 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.282 -5.617 -1.977 1.00 0.00 H new ATOM 70 N ILE A 5 3.672 -0.185 1.106 1.00 0.00 N ATOM 71 CA ILE A 5 2.934 0.703 2.049 1.00 0.00 C ATOM 72 C ILE A 5 1.595 1.105 1.436 1.00 0.00 C ATOM 73 O ILE A 5 0.545 0.884 2.005 1.00 0.00 O ATOM 74 CB ILE A 5 3.834 1.926 2.229 1.00 0.00 C ATOM 75 CG1 ILE A 5 5.206 1.478 2.738 1.00 0.00 C ATOM 76 CG2 ILE A 5 3.202 2.881 3.243 1.00 0.00 C ATOM 77 CD1 ILE A 5 6.300 2.097 1.868 1.00 0.00 C ATOM 0 H ILE A 5 4.481 0.240 0.652 1.00 0.00 H new ATOM 0 HA ILE A 5 2.720 0.217 3.001 1.00 0.00 H new ATOM 0 HB ILE A 5 3.949 2.436 1.273 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.337 1.782 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.278 0.391 2.712 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.844 3.753 3.371 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.224 3.200 2.882 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.087 2.372 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.277 1.778 2.230 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.172 1.771 0.836 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.232 3.184 1.917 1.00 0.00 H new ATOM 89 N TRP A 6 1.629 1.690 0.275 1.00 0.00 N ATOM 90 CA TRP A 6 0.366 2.106 -0.393 1.00 0.00 C ATOM 91 C TRP A 6 -0.522 0.885 -0.643 1.00 0.00 C ATOM 92 O TRP A 6 -1.722 0.998 -0.798 1.00 0.00 O ATOM 93 CB TRP A 6 0.824 2.722 -1.711 1.00 0.00 C ATOM 94 CG TRP A 6 1.923 3.692 -1.437 1.00 0.00 C ATOM 95 CD1 TRP A 6 2.041 4.428 -0.311 1.00 0.00 C ATOM 96 CD2 TRP A 6 3.066 4.030 -2.271 1.00 0.00 C ATOM 97 NE1 TRP A 6 3.184 5.197 -0.400 1.00 0.00 N ATOM 98 CE2 TRP A 6 3.849 4.991 -1.592 1.00 0.00 C ATOM 99 CE3 TRP A 6 3.493 3.601 -3.537 1.00 0.00 C ATOM 100 CZ2 TRP A 6 5.017 5.510 -2.152 1.00 0.00 C ATOM 101 CZ3 TRP A 6 4.667 4.120 -4.105 1.00 0.00 C ATOM 102 CH2 TRP A 6 5.428 5.074 -3.414 1.00 0.00 C ATOM 0 H TRP A 6 2.482 1.900 -0.244 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.222 2.802 0.205 1.00 0.00 H new ATOM 0 HB2 TRP A 6 1.170 1.943 -2.391 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.009 3.226 -2.201 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.354 4.417 0.522 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.499 5.840 0.327 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.915 2.867 -4.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 5.599 6.243 -1.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 4.986 3.783 -5.080 1.00 0.00 H new ATOM 0 HH2 TRP A 6 6.330 5.471 -3.856 1.00 0.00 H new ATOM 113 N LYS A 7 0.059 -0.283 -0.681 1.00 0.00 N ATOM 114 CA LYS A 7 -0.750 -1.512 -0.917 1.00 0.00 C ATOM 115 C LYS A 7 -1.617 -1.811 0.308 1.00 0.00 C ATOM 116 O LYS A 7 -2.666 -2.417 0.206 1.00 0.00 O ATOM 117 CB LYS A 7 0.274 -2.627 -1.136 1.00 0.00 C ATOM 118 CG LYS A 7 -0.435 -3.982 -1.121 1.00 0.00 C ATOM 119 CD LYS A 7 0.040 -4.821 -2.310 1.00 0.00 C ATOM 120 CE LYS A 7 0.564 -6.168 -1.807 1.00 0.00 C ATOM 121 NZ LYS A 7 0.528 -7.063 -2.996 1.00 0.00 N ATOM 0 H LYS A 7 1.060 -0.439 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.423 -1.408 -1.768 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.786 -2.483 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.035 -2.594 -0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.225 -4.504 -0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.515 -3.840 -1.171 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.781 -4.977 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.825 -4.293 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.576 -6.076 -1.413 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.058 -6.557 -1.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.873 -8.007 -2.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.449 -7.137 -3.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.134 -6.671 -3.744 1.00 0.00 H new ATOM 135 N GLY A 8 -1.187 -1.389 1.465 1.00 0.00 N ATOM 136 CA GLY A 8 -1.988 -1.646 2.696 1.00 0.00 C ATOM 137 C GLY A 8 -3.224 -0.746 2.694 1.00 0.00 C ATOM 138 O GLY A 8 -4.264 -1.102 3.211 1.00 0.00 O ATOM 0 H GLY A 8 -0.317 -0.878 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.287 -2.693 2.737 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.385 -1.452 3.583 1.00 0.00 H new ATOM 142 N ILE A 9 -3.118 0.417 2.113 1.00 0.00 N ATOM 143 CA ILE A 9 -4.287 1.341 2.075 1.00 0.00 C ATOM 144 C ILE A 9 -5.205 0.980 0.905 1.00 0.00 C ATOM 145 O ILE A 9 -6.394 1.229 0.936 1.00 0.00 O ATOM 146 CB ILE A 9 -3.686 2.732 1.875 1.00 0.00 C ATOM 147 CG1 ILE A 9 -2.612 2.980 2.936 1.00 0.00 C ATOM 148 CG2 ILE A 9 -4.786 3.787 2.008 1.00 0.00 C ATOM 149 CD1 ILE A 9 -2.179 4.447 2.892 1.00 0.00 C ATOM 0 H ILE A 9 -2.273 0.768 1.663 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.889 1.284 2.982 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.239 2.796 0.883 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -2.999 2.734 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -1.754 2.331 2.759 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.358 4.779 1.865 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.552 3.611 1.253 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -5.233 3.724 3.000 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.414 4.623 3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.775 4.678 1.906 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.039 5.086 3.090 1.00 0.00 H new ATOM 161 N LYS A 10 -4.663 0.394 -0.127 1.00 0.00 N ATOM 162 CA LYS A 10 -5.505 0.017 -1.298 1.00 0.00 C ATOM 163 C LYS A 10 -6.298 -1.254 -0.990 1.00 0.00 C ATOM 164 O LYS A 10 -7.415 -1.425 -1.436 1.00 0.00 O ATOM 165 CB LYS A 10 -4.514 -0.231 -2.436 1.00 0.00 C ATOM 166 CG LYS A 10 -4.461 1.000 -3.343 1.00 0.00 C ATOM 167 CD LYS A 10 -3.375 0.807 -4.404 1.00 0.00 C ATOM 168 CE LYS A 10 -3.651 1.733 -5.591 1.00 0.00 C ATOM 169 NZ LYS A 10 -4.041 0.823 -6.705 1.00 0.00 N ATOM 0 H LYS A 10 -3.674 0.160 -0.210 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.230 0.790 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.524 -0.441 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.815 -1.107 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.428 1.154 -3.821 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -4.252 1.892 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.395 1.024 -3.980 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.356 -0.231 -4.736 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.447 2.441 -5.363 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.768 2.318 -5.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.246 1.384 -7.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.261 0.164 -6.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.888 0.284 -6.433 1.00 0.00 H new ATOM 183 N SER A 11 -5.730 -2.143 -0.225 1.00 0.00 N ATOM 184 CA SER A 11 -6.452 -3.401 0.118 1.00 0.00 C ATOM 185 C SER A 11 -7.500 -3.126 1.197 1.00 0.00 C ATOM 186 O SER A 11 -8.538 -3.756 1.247 1.00 0.00 O ATOM 187 CB SER A 11 -5.373 -4.347 0.644 1.00 0.00 C ATOM 188 OG SER A 11 -4.533 -4.746 -0.431 1.00 0.00 O ATOM 0 H SER A 11 -4.797 -2.054 0.178 1.00 0.00 H new ATOM 0 HA SER A 11 -6.979 -3.824 -0.737 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.784 -3.852 1.416 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.833 -5.221 1.105 1.00 0.00 H new ATOM 0 HG SER A 11 -3.787 -4.116 -0.514 1.00 0.00 H new ATOM 194 N LEU A 12 -7.236 -2.185 2.061 1.00 0.00 N ATOM 195 CA LEU A 12 -8.215 -1.861 3.137 1.00 0.00 C ATOM 196 C LEU A 12 -9.261 -0.872 2.618 1.00 0.00 C ATOM 197 O LEU A 12 -10.384 -0.839 3.082 1.00 0.00 O ATOM 198 CB LEU A 12 -7.382 -1.227 4.251 1.00 0.00 C ATOM 199 CG LEU A 12 -7.725 -1.889 5.587 1.00 0.00 C ATOM 200 CD1 LEU A 12 -9.199 -1.641 5.916 1.00 0.00 C ATOM 201 CD2 LEU A 12 -7.472 -3.395 5.489 1.00 0.00 C ATOM 0 H LEU A 12 -6.383 -1.625 2.068 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.756 -2.741 3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.320 -1.345 4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.580 -0.156 4.303 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.101 -1.465 6.373 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.444 -2.113 6.868 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -9.381 -0.569 5.985 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.824 -2.065 5.130 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.716 -3.868 6.440 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.097 -3.818 4.703 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.423 -3.573 5.254 1.00 0.00 H new ATOM 213 N PHE A 13 -8.899 -0.062 1.660 1.00 0.00 N ATOM 214 CA PHE A 13 -9.872 0.926 1.111 1.00 0.00 C ATOM 215 C PHE A 13 -11.020 0.201 0.402 1.00 0.00 C ATOM 216 O PHE A 13 -10.817 -0.453 -0.602 1.00 0.00 O ATOM 217 CB PHE A 13 -9.068 1.762 0.116 1.00 0.00 C ATOM 218 CG PHE A 13 -10.005 2.634 -0.686 1.00 0.00 C ATOM 219 CD1 PHE A 13 -10.902 3.485 -0.028 1.00 0.00 C ATOM 220 CD2 PHE A 13 -9.977 2.591 -2.083 1.00 0.00 C ATOM 221 CE1 PHE A 13 -11.771 4.294 -0.772 1.00 0.00 C ATOM 222 CE2 PHE A 13 -10.846 3.400 -2.827 1.00 0.00 C ATOM 223 CZ PHE A 13 -11.743 4.251 -2.170 1.00 0.00 C ATOM 0 H PHE A 13 -7.972 -0.042 1.234 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.321 1.541 1.891 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -8.344 2.380 0.647 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -8.503 1.110 -0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.924 3.518 1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.285 1.934 -2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -12.463 4.951 -0.266 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.824 3.367 -3.906 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.414 4.874 -2.743 1.00 0.00 H new