USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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+ -133:sc= 0.0532 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0508) USER MOD Single : A 10 SER OG : rot -85:sc= 0.568 USER MOD Single : A 13 ASN :FLIP amide:sc= 0.449 F(o=-0.31,f=0.45) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 2.724 7.252 2.207 1.00 0.00 N ATOM 2 CA GLU A 1 3.715 7.614 3.255 1.00 0.00 C ATOM 3 C GLU A 1 5.037 6.885 3.038 1.00 0.00 C ATOM 4 O GLU A 1 5.192 6.130 2.079 1.00 0.00 O ATOM 5 CB GLU A 1 3.131 7.253 4.623 1.00 0.00 C ATOM 6 CG GLU A 1 3.489 8.245 5.718 1.00 0.00 C ATOM 7 CD GLU A 1 2.481 8.254 6.849 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.906 7.184 7.141 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.265 9.331 7.443 1.00 0.00 O ATOM 0 H1 GLU A 1 2.276 8.116 1.840 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.206 6.755 1.431 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.996 6.632 2.617 1.00 0.00 H new ATOM 0 HA GLU A 1 3.917 8.684 3.203 1.00 0.00 H new ATOM 0 HB2 GLU A 1 2.046 7.191 4.541 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.486 6.263 4.911 1.00 0.00 H new ATOM 0 HG2 GLU A 1 4.474 8.001 6.116 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.557 9.245 5.289 1.00 0.00 H new ATOM 18 N LEU A 2 5.988 7.118 3.937 1.00 0.00 N ATOM 19 CA LEU A 2 7.299 6.485 3.846 1.00 0.00 C ATOM 20 C LEU A 2 7.179 4.963 3.879 1.00 0.00 C ATOM 21 O LEU A 2 8.064 4.252 3.403 1.00 0.00 O ATOM 22 CB LEU A 2 8.199 6.963 4.988 1.00 0.00 C ATOM 23 CG LEU A 2 9.067 8.179 4.663 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.532 8.860 5.941 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.258 7.770 3.811 1.00 0.00 C ATOM 0 H LEU A 2 5.875 7.741 4.737 1.00 0.00 H new ATOM 0 HA LEU A 2 7.745 6.772 2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.573 7.202 5.848 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.849 6.141 5.286 1.00 0.00 H new ATOM 0 HG LEU A 2 8.466 8.890 4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.148 9.723 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.665 9.188 6.515 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.116 8.158 6.536 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.865 8.648 3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.860 7.040 4.353 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.904 7.328 2.879 1.00 0.00 H new ATOM 37 N LEU A 3 6.080 4.468 4.443 1.00 0.00 N ATOM 38 CA LEU A 3 5.848 3.030 4.536 1.00 0.00 C ATOM 39 C LEU A 3 5.942 2.369 3.164 1.00 0.00 C ATOM 40 O LEU A 3 5.160 2.673 2.262 1.00 0.00 O ATOM 41 CB LEU A 3 4.478 2.752 5.156 1.00 0.00 C ATOM 42 CG LEU A 3 4.416 2.889 6.678 1.00 0.00 C ATOM 43 CD1 LEU A 3 4.236 4.346 7.076 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.289 2.037 7.244 1.00 0.00 C ATOM 0 H LEU A 3 5.337 5.041 4.842 1.00 0.00 H new ATOM 0 HA LEU A 3 6.622 2.606 5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.751 3.435 4.715 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.172 1.742 4.885 1.00 0.00 H new ATOM 0 HG LEU A 3 5.359 2.534 7.095 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.194 4.424 8.162 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.076 4.932 6.702 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.309 4.728 6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.259 2.146 8.328 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.339 2.362 6.820 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.461 0.991 6.989 1.00 0.00 H new ATOM 56 N GLU A 4 6.904 1.464 3.013 1.00 0.00 N ATOM 57 CA GLU A 4 7.103 0.759 1.752 1.00 0.00 C ATOM 58 C GLU A 4 6.170 -0.445 1.636 1.00 0.00 C ATOM 59 O GLU A 4 5.965 -0.976 0.544 1.00 0.00 O ATOM 60 CB GLU A 4 8.557 0.303 1.624 1.00 0.00 C ATOM 61 CG GLU A 4 9.003 0.086 0.187 1.00 0.00 C ATOM 62 CD GLU A 4 10.456 0.456 -0.035 1.00 0.00 C ATOM 63 OE1 GLU A 4 10.861 1.558 0.393 1.00 0.00 O ATOM 64 OE2 GLU A 4 11.191 -0.356 -0.635 1.00 0.00 O ATOM 0 H GLU A 4 7.559 1.201 3.750 1.00 0.00 H new ATOM 0 HA GLU A 4 6.869 1.451 0.943 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.204 1.047 2.088 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.688 -0.625 2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.853 -0.960 -0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.375 0.679 -0.478 1.00 0.00 H new ATOM 71 N LEU A 5 5.608 -0.875 2.763 1.00 0.00 N ATOM 72 CA LEU A 5 4.702 -2.019 2.775 1.00 0.00 C ATOM 73 C LEU A 5 3.265 -1.603 2.462 1.00 0.00 C ATOM 74 O LEU A 5 2.343 -2.414 2.558 1.00 0.00 O ATOM 75 CB LEU A 5 4.755 -2.723 4.128 1.00 0.00 C ATOM 76 CG LEU A 5 4.606 -1.789 5.323 1.00 0.00 C ATOM 77 CD1 LEU A 5 3.397 -2.174 6.162 1.00 0.00 C ATOM 78 CD2 LEU A 5 5.871 -1.789 6.170 1.00 0.00 C ATOM 0 H LEU A 5 5.764 -0.450 3.677 1.00 0.00 H new ATOM 0 HA LEU A 5 5.031 -2.707 1.996 1.00 0.00 H new ATOM 0 HB2 LEU A 5 3.965 -3.473 4.166 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.703 -3.254 4.212 1.00 0.00 H new ATOM 0 HG LEU A 5 4.450 -0.779 4.945 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.311 -1.494 7.009 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.496 -2.110 5.552 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.517 -3.194 6.527 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.742 -1.115 7.017 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.065 -2.798 6.535 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.714 -1.454 5.565 1.00 0.00 H new ATOM 90 N ASP A 6 3.078 -0.342 2.085 1.00 0.00 N ATOM 91 CA ASP A 6 1.751 0.170 1.756 1.00 0.00 C ATOM 92 C ASP A 6 1.407 -0.069 0.285 1.00 0.00 C ATOM 93 O ASP A 6 0.442 0.495 -0.231 1.00 0.00 O ATOM 94 CB ASP A 6 1.666 1.664 2.072 1.00 0.00 C ATOM 95 CG ASP A 6 1.317 1.929 3.524 1.00 0.00 C ATOM 96 OD1 ASP A 6 1.796 1.174 4.397 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.565 2.891 3.788 1.00 0.00 O ATOM 0 H ASP A 6 3.828 0.344 2.000 1.00 0.00 H new ATOM 0 HA ASP A 6 1.027 -0.371 2.366 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.620 2.137 1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.916 2.126 1.431 1.00 0.00 H new ATOM 102 N LYS A 7 2.198 -0.902 -0.389 1.00 0.00 N ATOM 103 CA LYS A 7 1.966 -1.202 -1.798 1.00 0.00 C ATOM 104 C LYS A 7 0.799 -2.172 -1.982 1.00 0.00 C ATOM 105 O LYS A 7 0.406 -2.472 -3.110 1.00 0.00 O ATOM 106 CB LYS A 7 3.231 -1.784 -2.430 1.00 0.00 C ATOM 107 CG LYS A 7 4.434 -0.860 -2.344 1.00 0.00 C ATOM 108 CD LYS A 7 5.632 -1.431 -3.088 1.00 0.00 C ATOM 109 CE LYS A 7 6.310 -0.376 -3.948 1.00 0.00 C ATOM 110 NZ LYS A 7 5.478 0.000 -5.124 1.00 0.00 N ATOM 0 H LYS A 7 3.003 -1.379 0.018 1.00 0.00 H new ATOM 0 HA LYS A 7 1.709 -0.267 -2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.472 -2.727 -1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.032 -2.012 -3.477 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.176 0.114 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.697 -0.700 -1.298 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.348 -1.833 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.309 -2.261 -3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.509 0.510 -3.346 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.274 -0.752 -4.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.058 0.532 -5.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.112 -0.860 -5.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.682 0.592 -4.811 1.00 0.00 H new ATOM 124 N TRP A 8 0.246 -2.658 -0.875 1.00 0.00 N ATOM 125 CA TRP A 8 -0.875 -3.590 -0.929 1.00 0.00 C ATOM 126 C TRP A 8 -2.203 -2.855 -1.109 1.00 0.00 C ATOM 127 O TRP A 8 -3.261 -3.480 -1.176 1.00 0.00 O ATOM 128 CB TRP A 8 -0.920 -4.440 0.342 1.00 0.00 C ATOM 129 CG TRP A 8 -1.984 -5.495 0.312 1.00 0.00 C ATOM 130 CD1 TRP A 8 -2.937 -5.724 1.262 1.00 0.00 C ATOM 131 CD2 TRP A 8 -2.202 -6.465 -0.719 1.00 0.00 C ATOM 132 NE1 TRP A 8 -3.735 -6.777 0.884 1.00 0.00 N ATOM 133 CE2 TRP A 8 -3.304 -7.248 -0.328 1.00 0.00 C ATOM 134 CE3 TRP A 8 -1.572 -6.746 -1.935 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -3.789 -8.293 -1.110 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -2.055 -7.784 -2.710 1.00 0.00 C ATOM 137 CH2 TRP A 8 -3.155 -8.546 -2.295 1.00 0.00 C ATOM 0 H TRP A 8 0.555 -2.423 0.068 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.726 -4.239 -1.792 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.050 -4.916 0.487 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.087 -3.789 1.200 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -3.048 -5.160 2.177 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.520 -7.148 1.419 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.724 -6.163 -2.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -4.636 -8.883 -0.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.576 -8.011 -3.651 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -3.509 -9.349 -2.924 1.00 0.00 H new ATOM 148 N ALA A 9 -2.146 -1.526 -1.188 1.00 0.00 N ATOM 149 CA ALA A 9 -3.348 -0.719 -1.360 1.00 0.00 C ATOM 150 C ALA A 9 -3.710 -0.556 -2.836 1.00 0.00 C ATOM 151 O ALA A 9 -4.578 0.245 -3.183 1.00 0.00 O ATOM 152 CB ALA A 9 -3.164 0.643 -0.708 1.00 0.00 C ATOM 0 H ALA A 9 -1.281 -0.988 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.172 -1.240 -0.873 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.068 1.236 -0.843 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.971 0.513 0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.321 1.157 -1.170 1.00 0.00 H new ATOM 158 N SER A 10 -3.044 -1.316 -3.704 1.00 0.00 N ATOM 159 CA SER A 10 -3.305 -1.245 -5.138 1.00 0.00 C ATOM 160 C SER A 10 -4.441 -2.182 -5.549 1.00 0.00 C ATOM 161 O SER A 10 -4.653 -2.424 -6.737 1.00 0.00 O ATOM 162 CB SER A 10 -2.038 -1.591 -5.923 1.00 0.00 C ATOM 163 OG SER A 10 -1.426 -2.763 -5.413 1.00 0.00 O ATOM 0 H SER A 10 -2.322 -1.986 -3.439 1.00 0.00 H new ATOM 0 HA SER A 10 -3.609 -0.224 -5.369 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.286 -1.735 -6.975 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.336 -0.759 -5.872 1.00 0.00 H new ATOM 0 HG SER A 10 -0.847 -2.528 -4.658 1.00 0.00 H new ATOM 169 N LEU A 11 -5.170 -2.709 -4.567 1.00 0.00 N ATOM 170 CA LEU A 11 -6.279 -3.616 -4.844 1.00 0.00 C ATOM 171 C LEU A 11 -7.560 -2.849 -5.175 1.00 0.00 C ATOM 172 O LEU A 11 -8.609 -3.451 -5.402 1.00 0.00 O ATOM 173 CB LEU A 11 -6.519 -4.538 -3.650 1.00 0.00 C ATOM 174 CG LEU A 11 -7.059 -3.835 -2.407 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.529 -4.166 -2.197 1.00 0.00 C ATOM 176 CD2 LEU A 11 -6.244 -4.209 -1.177 1.00 0.00 C ATOM 0 H LEU A 11 -5.013 -2.524 -3.576 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.009 -4.215 -5.714 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.221 -5.318 -3.945 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.582 -5.032 -3.394 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.969 -2.760 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.893 -3.655 -1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -9.103 -3.838 -3.064 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.645 -5.242 -2.071 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.647 -3.696 -0.304 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.295 -5.287 -1.021 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.206 -3.912 -1.325 1.00 0.00 H new ATOM 188 N TRP A 12 -7.471 -1.521 -5.201 1.00 0.00 N ATOM 189 CA TRP A 12 -8.626 -0.685 -5.504 1.00 0.00 C ATOM 190 C TRP A 12 -8.194 0.740 -5.835 1.00 0.00 C ATOM 191 O TRP A 12 -8.911 1.699 -5.550 1.00 0.00 O ATOM 192 CB TRP A 12 -9.598 -0.674 -4.323 1.00 0.00 C ATOM 193 CG TRP A 12 -10.975 -0.213 -4.691 1.00 0.00 C ATOM 194 CD1 TRP A 12 -11.827 -0.802 -5.580 1.00 0.00 C ATOM 195 CD2 TRP A 12 -11.660 0.937 -4.179 1.00 0.00 C ATOM 196 NE1 TRP A 12 -13.000 -0.090 -5.652 1.00 0.00 N ATOM 197 CE2 TRP A 12 -12.922 0.982 -4.802 1.00 0.00 C ATOM 198 CE3 TRP A 12 -11.329 1.931 -3.254 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -13.851 1.983 -4.529 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -12.252 2.924 -2.985 1.00 0.00 C ATOM 201 CH2 TRP A 12 -13.500 2.943 -3.620 1.00 0.00 C ATOM 0 H TRP A 12 -6.612 -1.003 -5.016 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.129 -1.105 -6.375 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.659 -1.678 -3.903 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -9.202 -0.025 -3.542 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.611 -1.697 -6.144 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -13.799 -0.322 -6.242 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.369 1.923 -2.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -14.814 2.001 -5.017 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -12.007 3.698 -2.273 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.200 3.732 -3.387 1.00 0.00 H new ATOM 212 N ASN A 13 -7.017 0.870 -6.439 1.00 0.00 N ATOM 213 CA ASN A 13 -6.488 2.178 -6.809 1.00 0.00 C ATOM 214 C ASN A 13 -6.308 3.060 -5.578 1.00 0.00 C ATOM 215 O ASN A 13 -6.141 4.286 -5.748 1.00 0.00 O ATOM 216 CB ASN A 13 -7.419 2.864 -7.810 1.00 0.00 C ATOM 217 CG ASN A 13 -6.683 3.842 -8.706 1.00 0.00 C ATOM 218 OD1 ASN A 13 -6.436 3.438 -9.946 1.00 0.00 O flip ATOM 219 ND2 ASN A 13 -6.342 4.948 -8.288 1.00 0.00 N flip ATOM 220 OXT ASN A 13 -6.336 2.518 -4.453 1.00 0.00 O ATOM 0 H ASN A 13 -6.412 0.086 -6.683 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.513 2.029 -7.273 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.907 2.108 -8.425 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.205 3.391 -7.269 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.553 5.217 -7.327 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.849 5.596 -8.903 1.00 0.00 H new TER 227 ASN A 13