USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -3.796 5.421 -12.343 1.00 0.00 N ATOM 2 CA GLU A 1 -3.948 5.459 -13.820 1.00 0.00 C ATOM 3 C GLU A 1 -5.465 5.431 -14.138 1.00 0.00 C ATOM 4 O GLU A 1 -6.065 4.363 -14.275 1.00 0.00 O ATOM 5 CB GLU A 1 -3.116 4.323 -14.455 1.00 0.00 C ATOM 6 CG GLU A 1 -3.057 4.348 -15.995 1.00 0.00 C ATOM 7 CD GLU A 1 -2.184 3.222 -16.566 1.00 0.00 C ATOM 8 OE1 GLU A 1 -0.961 3.429 -16.748 1.00 0.00 O ATOM 9 OE2 GLU A 1 -2.720 2.124 -16.837 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.786 5.439 -12.097 1.00 0.00 H new ATOM 0 H2 GLU A 1 -4.269 6.247 -11.924 1.00 0.00 H new ATOM 0 H3 GLU A 1 -4.227 4.550 -11.972 1.00 0.00 H new ATOM 0 HA GLU A 1 -3.552 6.373 -14.263 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -2.099 4.375 -14.066 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -3.531 3.366 -14.137 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -4.067 4.260 -16.396 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.666 5.310 -16.325 1.00 0.00 H new ATOM 17 N LEU A 2 -6.073 6.638 -14.258 1.00 0.00 N ATOM 18 CA LEU A 2 -7.519 6.849 -14.573 1.00 0.00 C ATOM 19 C LEU A 2 -8.440 6.410 -13.388 1.00 0.00 C ATOM 20 O LEU A 2 -8.700 7.237 -12.505 1.00 0.00 O ATOM 21 CB LEU A 2 -7.902 6.370 -16.001 1.00 0.00 C ATOM 22 CG LEU A 2 -9.246 6.912 -16.573 1.00 0.00 C ATOM 23 CD1 LEU A 2 -9.194 8.436 -16.927 1.00 0.00 C ATOM 24 CD2 LEU A 2 -9.675 6.086 -17.801 1.00 0.00 C ATOM 0 H LEU A 2 -5.565 7.514 -14.137 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.712 7.919 -14.646 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.101 6.653 -16.683 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.947 5.281 -15.996 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.989 6.804 -15.783 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.160 8.751 -17.320 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.962 9.010 -16.030 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.423 8.609 -17.678 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -10.616 6.475 -18.191 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.907 6.154 -18.572 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.806 5.044 -17.511 1.00 0.00 H new ATOM 36 N LEU A 3 -8.913 5.137 -13.363 1.00 0.00 N ATOM 37 CA LEU A 3 -9.788 4.602 -12.271 1.00 0.00 C ATOM 38 C LEU A 3 -9.119 4.616 -10.837 1.00 0.00 C ATOM 39 O LEU A 3 -9.130 5.703 -10.238 1.00 0.00 O ATOM 40 CB LEU A 3 -10.343 3.182 -12.691 1.00 0.00 C ATOM 41 CG LEU A 3 -11.154 2.819 -13.996 1.00 0.00 C ATOM 42 CD1 LEU A 3 -12.429 1.995 -13.663 1.00 0.00 C ATOM 43 CD2 LEU A 3 -11.560 4.014 -14.866 1.00 0.00 C ATOM 0 H LEU A 3 -8.704 4.453 -14.090 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.630 5.285 -12.158 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -9.474 2.525 -12.700 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.975 2.863 -11.862 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.449 2.228 -14.580 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.963 1.763 -14.584 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.144 1.068 -13.165 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.076 2.576 -13.005 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.112 3.659 -15.737 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.191 4.688 -14.287 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.667 4.545 -15.194 1.00 0.00 H new ATOM 55 N GLU A 4 -8.601 3.509 -10.251 1.00 0.00 N ATOM 56 CA GLU A 4 -7.992 3.618 -8.821 1.00 0.00 C ATOM 57 C GLU A 4 -6.463 3.229 -8.889 1.00 0.00 C ATOM 58 O GLU A 4 -5.690 4.057 -8.396 1.00 0.00 O ATOM 59 CB GLU A 4 -8.833 2.647 -7.945 1.00 0.00 C ATOM 60 CG GLU A 4 -8.273 2.396 -6.535 1.00 0.00 C ATOM 61 CD GLU A 4 -9.291 1.809 -5.550 1.00 0.00 C ATOM 62 OE1 GLU A 4 -9.411 0.562 -5.480 1.00 0.00 O ATOM 63 OE2 GLU A 4 -9.977 2.589 -4.844 1.00 0.00 O ATOM 0 H GLU A 4 -8.571 2.580 -10.672 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.031 4.621 -8.397 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.843 3.046 -7.853 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.914 1.691 -8.463 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.423 1.718 -6.609 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -7.896 3.336 -6.133 1.00 0.00 H new ATOM 70 N LEU A 5 -5.984 2.026 -9.369 1.00 0.00 N ATOM 71 CA LEU A 5 -4.570 1.559 -9.199 1.00 0.00 C ATOM 72 C LEU A 5 -4.179 1.289 -7.701 1.00 0.00 C ATOM 73 O LEU A 5 -4.852 1.731 -6.762 1.00 0.00 O ATOM 74 CB LEU A 5 -3.594 2.434 -10.058 1.00 0.00 C ATOM 75 CG LEU A 5 -2.075 2.144 -10.107 1.00 0.00 C ATOM 76 CD1 LEU A 5 -1.755 0.777 -10.738 1.00 0.00 C ATOM 77 CD2 LEU A 5 -1.325 3.254 -10.851 1.00 0.00 C ATOM 0 H LEU A 5 -6.569 1.364 -9.879 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.467 0.558 -9.617 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.956 2.396 -11.085 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.709 3.463 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.734 2.116 -9.072 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.676 0.624 -10.747 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.228 -0.013 -10.154 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.134 0.750 -11.760 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.260 3.024 -10.870 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.699 3.325 -11.872 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -1.482 4.204 -10.341 1.00 0.00 H new ATOM 89 N ASP A 6 -3.084 0.546 -7.487 1.00 0.00 N ATOM 90 CA ASP A 6 -2.569 0.160 -6.135 1.00 0.00 C ATOM 91 C ASP A 6 -2.414 1.265 -5.050 1.00 0.00 C ATOM 92 O ASP A 6 -3.130 1.450 -4.060 1.00 0.00 O ATOM 93 CB ASP A 6 -1.337 -0.794 -6.256 1.00 0.00 C ATOM 94 CG ASP A 6 -1.612 -2.183 -6.858 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.937 -3.128 -6.105 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.495 -2.334 -8.097 1.00 0.00 O ATOM 0 H ASP A 6 -2.512 0.183 -8.250 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.404 -0.389 -5.700 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -0.579 -0.300 -6.865 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.909 -0.929 -5.263 1.00 0.00 H new ATOM 101 N LYS A 7 -1.395 1.980 -5.423 1.00 0.00 N ATOM 102 CA LYS A 7 -0.926 3.281 -4.931 1.00 0.00 C ATOM 103 C LYS A 7 0.019 3.077 -3.726 1.00 0.00 C ATOM 104 O LYS A 7 -0.387 2.962 -2.567 1.00 0.00 O ATOM 105 CB LYS A 7 -1.929 4.424 -4.751 1.00 0.00 C ATOM 106 CG LYS A 7 -2.883 4.631 -5.956 1.00 0.00 C ATOM 107 CD LYS A 7 -3.641 5.975 -6.009 1.00 0.00 C ATOM 108 CE LYS A 7 -4.717 6.135 -4.915 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.406 7.430 -5.020 1.00 0.00 N ATOM 0 H LYS A 7 -0.787 1.641 -6.168 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.379 3.691 -5.780 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.525 4.231 -3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.380 5.349 -4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.302 4.530 -6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.617 3.825 -5.953 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.922 6.789 -5.918 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.114 6.075 -6.986 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.444 5.327 -4.998 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.254 6.047 -3.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.122 7.504 -4.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.715 8.200 -4.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.869 7.503 -5.949 1.00 0.00 H new ATOM 123 N TRP A 8 1.294 2.969 -4.113 1.00 0.00 N ATOM 124 CA TRP A 8 2.397 2.404 -3.303 1.00 0.00 C ATOM 125 C TRP A 8 2.101 0.920 -2.919 1.00 0.00 C ATOM 126 O TRP A 8 1.382 0.564 -1.979 1.00 0.00 O ATOM 127 CB TRP A 8 2.909 3.424 -2.254 1.00 0.00 C ATOM 128 CG TRP A 8 3.418 3.012 -0.869 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.730 3.292 -0.422 1.00 0.00 C ATOM 130 CD2 TRP A 8 2.696 2.672 0.274 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.888 3.059 0.943 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.608 2.692 1.379 1.00 0.00 C ATOM 133 CE3 TRP A 8 1.324 2.504 0.502 1.00 0.00 C ATOM 134 CZ2 TRP A 8 3.128 2.524 2.707 1.00 0.00 C ATOM 135 CZ3 TRP A 8 0.879 2.324 1.818 1.00 0.00 C ATOM 136 CH2 TRP A 8 1.770 2.335 2.900 1.00 0.00 C ATOM 0 H TRP A 8 1.606 3.282 -5.032 1.00 0.00 H new ATOM 0 HA TRP A 8 3.316 2.269 -3.874 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.719 3.977 -2.730 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.096 4.131 -2.087 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.521 3.647 -1.066 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.740 3.138 1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.624 2.513 -0.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.807 2.543 3.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -0.174 2.173 2.003 1.00 0.00 H new ATOM 0 HH2 TRP A 8 1.391 2.194 3.901 1.00 0.00 H new ATOM 147 N ALA A 9 2.639 0.102 -3.815 1.00 0.00 N ATOM 148 CA ALA A 9 2.137 -1.279 -4.137 1.00 0.00 C ATOM 149 C ALA A 9 2.730 -2.551 -3.458 1.00 0.00 C ATOM 150 O ALA A 9 2.354 -3.689 -3.758 1.00 0.00 O ATOM 151 CB ALA A 9 2.800 -1.262 -5.718 1.00 0.00 C ATOM 0 H ALA A 9 3.457 0.362 -4.365 1.00 0.00 H new ATOM 0 HA ALA A 9 1.084 -1.386 -3.876 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.574 -2.204 -6.218 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.368 -0.437 -6.285 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.881 -1.134 -5.658 1.00 0.00 H new ATOM 157 N SER A 10 3.679 -2.283 -2.583 1.00 0.00 N ATOM 158 CA SER A 10 4.724 -3.220 -2.147 1.00 0.00 C ATOM 159 C SER A 10 5.367 -2.539 -0.908 1.00 0.00 C ATOM 160 O SER A 10 6.272 -1.693 -0.969 1.00 0.00 O ATOM 161 CB SER A 10 5.752 -3.364 -3.274 1.00 0.00 C ATOM 162 OG SER A 10 5.622 -4.594 -3.975 1.00 0.00 O ATOM 0 H SER A 10 3.756 -1.372 -2.131 1.00 0.00 H new ATOM 0 HA SER A 10 4.345 -4.214 -1.910 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.637 -2.537 -3.974 1.00 0.00 H new ATOM 0 HB3 SER A 10 6.756 -3.292 -2.857 1.00 0.00 H new ATOM 0 HG SER A 10 6.297 -4.639 -4.684 1.00 0.00 H new ATOM 168 N LEU A 11 4.802 -2.987 0.195 1.00 0.00 N ATOM 169 CA LEU A 11 5.251 -2.707 1.578 1.00 0.00 C ATOM 170 C LEU A 11 5.395 -1.229 1.985 1.00 0.00 C ATOM 171 O LEU A 11 5.126 -0.317 1.183 1.00 0.00 O ATOM 172 CB LEU A 11 6.256 -3.776 2.154 1.00 0.00 C ATOM 173 CG LEU A 11 6.330 -5.275 1.713 1.00 0.00 C ATOM 174 CD1 LEU A 11 4.967 -6.001 1.709 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.084 -5.471 0.373 1.00 0.00 C ATOM 0 H LEU A 11 3.977 -3.586 0.169 1.00 0.00 H new ATOM 0 HA LEU A 11 4.376 -2.896 2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 11 7.253 -3.367 1.989 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.091 -3.790 3.231 1.00 0.00 H new ATOM 0 HG LEU A 11 6.921 -5.757 2.492 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.106 -7.034 1.392 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.543 -5.984 2.713 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.289 -5.498 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.103 -6.531 0.118 1.00 0.00 H new ATOM 0 HD22 LEU A 11 6.574 -4.917 -0.416 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.105 -5.103 0.473 1.00 0.00 H new ATOM 187 N TRP A 12 5.746 -0.966 3.263 1.00 0.00 N ATOM 188 CA TRP A 12 6.416 0.311 3.596 1.00 0.00 C ATOM 189 C TRP A 12 7.305 1.111 2.541 1.00 0.00 C ATOM 190 O TRP A 12 7.418 2.322 2.745 1.00 0.00 O ATOM 191 CB TRP A 12 7.122 0.142 4.991 1.00 0.00 C ATOM 192 CG TRP A 12 8.650 0.002 5.090 1.00 0.00 C ATOM 193 CD1 TRP A 12 9.302 -1.211 5.308 1.00 0.00 C ATOM 194 CD2 TRP A 12 9.660 0.961 5.068 1.00 0.00 C ATOM 195 NE1 TRP A 12 10.701 -1.084 5.310 1.00 0.00 N ATOM 196 CE2 TRP A 12 10.901 0.279 5.152 1.00 0.00 C ATOM 197 CE3 TRP A 12 9.629 2.381 5.017 1.00 0.00 C ATOM 198 CZ2 TRP A 12 12.118 1.005 5.114 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.836 3.074 4.971 1.00 0.00 C ATOM 200 CH2 TRP A 12 12.061 2.399 5.012 1.00 0.00 C ATOM 0 H TRP A 12 5.585 -1.592 4.052 1.00 0.00 H new ATOM 0 HA TRP A 12 5.584 1.015 3.595 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.839 1.002 5.599 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.689 -0.739 5.464 1.00 0.00 H new ATOM 0 HD1 TRP A 12 8.787 -2.148 5.459 1.00 0.00 H new ATOM 0 HE1 TRP A 12 11.402 -1.819 5.405 1.00 0.00 H new ATOM 0 HE3 TRP A 12 8.688 2.912 5.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 13.068 0.493 5.163 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 10.826 4.152 4.902 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.980 2.965 4.964 1.00 0.00 H new ATOM 211 N ASN A 13 7.991 0.505 1.515 1.00 0.00 N ATOM 212 CA ASN A 13 9.070 1.196 0.758 1.00 0.00 C ATOM 213 C ASN A 13 8.817 0.978 -0.747 1.00 0.00 C ATOM 214 O ASN A 13 8.542 1.967 -1.450 1.00 0.00 O ATOM 215 CB ASN A 13 10.449 0.673 1.236 1.00 0.00 C ATOM 216 CG ASN A 13 11.649 1.558 0.830 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.742 2.723 1.237 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.694 0.962 0.279 1.00 0.00 N ATOM 219 OXT ASN A 13 8.920 -0.156 -1.236 1.00 0.00 O ATOM 0 H ASN A 13 7.811 -0.450 1.204 1.00 0.00 H new ATOM 0 HA ASN A 13 9.070 2.271 0.940 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.432 0.583 2.322 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.602 -0.329 0.835 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.578 1.463 0.189 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.616 0.002 -0.056 1.00 0.00 H new TER 226 ASN A 13