USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -173:sc= 0 (180deg=-0.0777) 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 6.984 9.370 6.604 1.00 0.00 N ATOM 2 CA GLU A 1 6.881 7.979 7.116 1.00 0.00 C ATOM 3 C GLU A 1 7.543 6.990 6.162 1.00 0.00 C ATOM 4 O GLU A 1 8.213 6.051 6.592 1.00 0.00 O ATOM 5 CB GLU A 1 5.401 7.632 7.291 1.00 0.00 C ATOM 6 CG GLU A 1 4.834 8.048 8.639 1.00 0.00 C ATOM 7 CD GLU A 1 4.594 6.867 9.560 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.069 5.839 9.084 1.00 0.00 O ATOM 9 OE2 GLU A 1 4.932 6.971 10.758 1.00 0.00 O ATOM 0 H1 GLU A 1 6.633 10.032 7.325 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.978 9.588 6.389 1.00 0.00 H new ATOM 0 H3 GLU A 1 6.414 9.465 5.740 1.00 0.00 H new ATOM 0 HA GLU A 1 7.399 7.911 8.072 1.00 0.00 H new ATOM 0 HB2 GLU A 1 4.827 8.115 6.500 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.271 6.557 7.168 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.521 8.745 9.119 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.896 8.581 8.486 1.00 0.00 H new ATOM 18 N LEU A 2 7.351 7.208 4.865 1.00 0.00 N ATOM 19 CA LEU A 2 7.929 6.336 3.850 1.00 0.00 C ATOM 20 C LEU A 2 7.424 4.906 4.010 1.00 0.00 C ATOM 21 O LEU A 2 8.144 3.947 3.728 1.00 0.00 O ATOM 22 CB LEU A 2 9.457 6.362 3.934 1.00 0.00 C ATOM 23 CG LEU A 2 10.182 6.207 2.597 1.00 0.00 C ATOM 24 CD1 LEU A 2 11.556 6.854 2.656 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.298 4.737 2.222 1.00 0.00 C ATOM 0 H LEU A 2 6.800 7.981 4.493 1.00 0.00 H new ATOM 0 HA LEU A 2 7.620 6.704 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 2 9.765 7.303 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.783 5.564 4.601 1.00 0.00 H new ATOM 0 HG LEU A 2 9.599 6.713 1.828 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.057 6.733 1.695 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.449 7.916 2.879 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.149 6.378 3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.817 4.645 1.268 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.859 4.208 2.992 1.00 0.00 H new ATOM 0 HD23 LEU A 2 9.302 4.304 2.137 1.00 0.00 H new ATOM 37 N LEU A 3 6.183 4.769 4.465 1.00 0.00 N ATOM 38 CA LEU A 3 5.581 3.455 4.662 1.00 0.00 C ATOM 39 C LEU A 3 5.558 2.665 3.358 1.00 0.00 C ATOM 40 O LEU A 3 4.903 3.059 2.393 1.00 0.00 O ATOM 41 CB LEU A 3 4.160 3.597 5.209 1.00 0.00 C ATOM 42 CG LEU A 3 3.315 4.688 4.543 1.00 0.00 C ATOM 43 CD1 LEU A 3 2.108 4.081 3.844 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.873 5.723 5.568 1.00 0.00 C ATOM 0 H LEU A 3 5.574 5.552 4.704 1.00 0.00 H new ATOM 0 HA LEU A 3 6.189 2.911 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.647 2.642 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.217 3.805 6.278 1.00 0.00 H new ATOM 0 HG LEU A 3 3.930 5.186 3.794 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.521 4.873 3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.444 3.380 3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.492 3.554 4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.274 6.490 5.076 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.277 5.238 6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.751 6.184 6.022 1.00 0.00 H new ATOM 56 N GLU A 4 6.277 1.548 3.337 1.00 0.00 N ATOM 57 CA GLU A 4 6.339 0.702 2.150 1.00 0.00 C ATOM 58 C GLU A 4 5.193 -0.310 2.125 1.00 0.00 C ATOM 59 O GLU A 4 5.144 -1.177 1.252 1.00 0.00 O ATOM 60 CB GLU A 4 7.680 -0.031 2.095 1.00 0.00 C ATOM 61 CG GLU A 4 8.059 -0.502 0.701 1.00 0.00 C ATOM 62 CD GLU A 4 8.941 -1.735 0.721 1.00 0.00 C ATOM 63 OE1 GLU A 4 9.727 -1.887 1.680 1.00 0.00 O ATOM 64 OE2 GLU A 4 8.845 -2.549 -0.222 1.00 0.00 O ATOM 0 H GLU A 4 6.825 1.207 4.127 1.00 0.00 H new ATOM 0 HA GLU A 4 6.242 1.346 1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 4 8.461 0.629 2.471 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.642 -0.892 2.762 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.152 -0.718 0.136 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.577 0.302 0.178 1.00 0.00 H new ATOM 71 N LEU A 5 4.274 -0.198 3.081 1.00 0.00 N ATOM 72 CA LEU A 5 3.136 -1.109 3.154 1.00 0.00 C ATOM 73 C LEU A 5 1.969 -0.619 2.297 1.00 0.00 C ATOM 74 O LEU A 5 0.876 -1.184 2.344 1.00 0.00 O ATOM 75 CB LEU A 5 2.686 -1.279 4.603 1.00 0.00 C ATOM 76 CG LEU A 5 2.055 -0.032 5.210 1.00 0.00 C ATOM 77 CD1 LEU A 5 0.640 -0.319 5.689 1.00 0.00 C ATOM 78 CD2 LEU A 5 2.910 0.507 6.348 1.00 0.00 C ATOM 0 H LEU A 5 4.295 0.512 3.813 1.00 0.00 H new ATOM 0 HA LEU A 5 3.458 -2.074 2.762 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.969 -2.098 4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 5 3.546 -1.569 5.207 1.00 0.00 H new ATOM 0 HG LEU A 5 2.002 0.731 4.434 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.211 0.586 6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.030 -0.646 4.847 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.664 -1.103 6.446 1.00 0.00 H new ATOM 0 HD21 LEU A 5 2.440 1.397 6.766 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.003 -0.253 7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.900 0.763 5.970 1.00 0.00 H new ATOM 90 N ASP A 6 2.205 0.430 1.515 1.00 0.00 N ATOM 91 CA ASP A 6 1.169 0.986 0.651 1.00 0.00 C ATOM 92 C ASP A 6 1.134 0.278 -0.703 1.00 0.00 C ATOM 93 O ASP A 6 0.223 0.494 -1.501 1.00 0.00 O ATOM 94 CB ASP A 6 1.395 2.486 0.450 1.00 0.00 C ATOM 95 CG ASP A 6 0.555 3.328 1.391 1.00 0.00 C ATOM 96 OD1 ASP A 6 0.124 2.799 2.437 1.00 0.00 O ATOM 97 OD2 ASP A 6 0.329 4.517 1.081 1.00 0.00 O ATOM 0 H ASP A 6 3.103 0.911 1.462 1.00 0.00 H new ATOM 0 HA ASP A 6 0.208 0.829 1.141 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.449 2.716 0.604 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.158 2.752 -0.580 1.00 0.00 H new ATOM 102 N LYS A 7 2.131 -0.564 -0.958 1.00 0.00 N ATOM 103 CA LYS A 7 2.210 -1.296 -2.215 1.00 0.00 C ATOM 104 C LYS A 7 1.010 -2.218 -2.398 1.00 0.00 C ATOM 105 O LYS A 7 0.699 -2.638 -3.512 1.00 0.00 O ATOM 106 CB LYS A 7 3.505 -2.105 -2.275 1.00 0.00 C ATOM 107 CG LYS A 7 4.000 -2.347 -3.688 1.00 0.00 C ATOM 108 CD LYS A 7 5.514 -2.471 -3.736 1.00 0.00 C ATOM 109 CE LYS A 7 5.993 -2.916 -5.109 1.00 0.00 C ATOM 110 NZ LYS A 7 5.958 -1.803 -6.098 1.00 0.00 N ATOM 0 H LYS A 7 2.895 -0.755 -0.310 1.00 0.00 H new ATOM 0 HA LYS A 7 2.203 -0.568 -3.026 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.278 -1.582 -1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.348 -3.065 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.547 -3.257 -4.082 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.681 -1.527 -4.332 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.967 -1.512 -3.485 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.846 -3.187 -2.984 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.010 -3.301 -5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.368 -3.736 -5.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.292 -2.148 -7.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.983 -1.452 -6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.574 -1.031 -5.773 1.00 0.00 H new ATOM 124 N TRP A 8 0.342 -2.527 -1.297 1.00 0.00 N ATOM 125 CA TRP A 8 -0.828 -3.398 -1.327 1.00 0.00 C ATOM 126 C TRP A 8 -2.106 -2.606 -1.601 1.00 0.00 C ATOM 127 O TRP A 8 -3.207 -3.153 -1.542 1.00 0.00 O ATOM 128 CB TRP A 8 -0.958 -4.156 -0.005 1.00 0.00 C ATOM 129 CG TRP A 8 -0.286 -5.495 -0.018 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.107 -6.312 -1.097 1.00 0.00 C ATOM 131 CD2 TRP A 8 0.297 -6.173 1.101 1.00 0.00 C ATOM 132 NE1 TRP A 8 0.551 -7.457 -0.718 1.00 0.00 N ATOM 133 CE2 TRP A 8 0.810 -7.395 0.626 1.00 0.00 C ATOM 134 CE3 TRP A 8 0.436 -5.866 2.458 1.00 0.00 C ATOM 135 CZ2 TRP A 8 1.451 -8.308 1.461 1.00 0.00 C ATOM 136 CZ3 TRP A 8 1.072 -6.773 3.284 1.00 0.00 C ATOM 137 CH2 TRP A 8 1.573 -7.981 2.783 1.00 0.00 C ATOM 0 H TRP A 8 0.590 -2.187 -0.368 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.691 -4.111 -2.140 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.531 -3.551 0.795 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.015 -4.290 0.226 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.435 -6.091 -2.102 1.00 0.00 H new ATOM 0 HE1 TRP A 8 0.805 -8.227 -1.336 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.053 -4.937 2.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.838 -9.241 1.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.185 -6.546 4.334 1.00 0.00 H new ATOM 0 HH2 TRP A 8 2.066 -8.668 3.455 1.00 0.00 H new ATOM 148 N ALA A 9 -1.958 -1.317 -1.901 1.00 0.00 N ATOM 149 CA ALA A 9 -3.106 -0.463 -2.182 1.00 0.00 C ATOM 150 C ALA A 9 -3.508 -0.530 -3.655 1.00 0.00 C ATOM 151 O ALA A 9 -4.416 0.179 -4.089 1.00 0.00 O ATOM 152 CB ALA A 9 -2.803 0.973 -1.782 1.00 0.00 C ATOM 0 H ALA A 9 -1.056 -0.844 -1.955 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.946 -0.828 -1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.668 1.601 -1.997 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.580 1.014 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.943 1.334 -2.346 1.00 0.00 H new ATOM 158 N SER A 10 -2.831 -1.383 -4.421 1.00 0.00 N ATOM 159 CA SER A 10 -3.127 -1.533 -5.841 1.00 0.00 C ATOM 160 C SER A 10 -4.390 -2.364 -6.060 1.00 0.00 C ATOM 161 O SER A 10 -4.882 -2.475 -7.184 1.00 0.00 O ATOM 162 CB SER A 10 -1.944 -2.182 -6.563 1.00 0.00 C ATOM 163 OG SER A 10 -1.721 -1.576 -7.824 1.00 0.00 O ATOM 0 H SER A 10 -2.076 -1.979 -4.082 1.00 0.00 H new ATOM 0 HA SER A 10 -3.299 -0.539 -6.253 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.047 -2.094 -5.950 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.135 -3.247 -6.697 1.00 0.00 H new ATOM 0 HG SER A 10 -0.959 -2.008 -8.264 1.00 0.00 H new ATOM 169 N LEU A 11 -4.912 -2.947 -4.985 1.00 0.00 N ATOM 170 CA LEU A 11 -6.118 -3.765 -5.069 1.00 0.00 C ATOM 171 C LEU A 11 -7.378 -2.912 -4.935 1.00 0.00 C ATOM 172 O LEU A 11 -8.494 -3.423 -5.019 1.00 0.00 O ATOM 173 CB LEU A 11 -6.105 -4.846 -3.986 1.00 0.00 C ATOM 174 CG LEU A 11 -4.730 -5.440 -3.676 1.00 0.00 C ATOM 175 CD1 LEU A 11 -4.754 -6.175 -2.345 1.00 0.00 C ATOM 176 CD2 LEU A 11 -4.288 -6.372 -4.794 1.00 0.00 C ATOM 0 H LEU A 11 -4.520 -2.869 -4.047 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.129 -4.239 -6.050 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.516 -4.424 -3.069 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.771 -5.653 -4.292 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.011 -4.624 -3.604 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.767 -6.591 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.026 -5.480 -1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.486 -6.982 -2.388 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -3.308 -6.786 -4.557 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.009 -7.183 -4.898 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.230 -5.816 -5.730 1.00 0.00 H new ATOM 188 N TRP A 12 -7.193 -1.613 -4.725 1.00 0.00 N ATOM 189 CA TRP A 12 -8.317 -0.695 -4.579 1.00 0.00 C ATOM 190 C TRP A 12 -8.573 0.064 -5.877 1.00 0.00 C ATOM 191 O TRP A 12 -9.028 1.208 -5.860 1.00 0.00 O ATOM 192 CB TRP A 12 -8.052 0.292 -3.439 1.00 0.00 C ATOM 193 CG TRP A 12 -9.203 0.425 -2.489 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.050 1.489 -2.371 1.00 0.00 C ATOM 195 CD2 TRP A 12 -9.633 -0.541 -1.523 1.00 0.00 C ATOM 196 NE1 TRP A 12 -10.980 1.244 -1.390 1.00 0.00 N ATOM 197 CE2 TRP A 12 -10.745 0.005 -0.855 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.186 -1.814 -1.159 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -11.416 -0.679 0.156 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -9.852 -2.492 -0.155 1.00 0.00 C ATOM 201 CH2 TRP A 12 -10.956 -1.924 0.492 1.00 0.00 C ATOM 0 H TRP A 12 -6.276 -1.172 -4.652 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.205 -1.282 -4.343 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.170 -0.031 -2.886 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.824 1.271 -3.861 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -9.997 2.391 -2.962 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.724 1.881 -1.106 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.336 -2.260 -1.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -12.268 -0.243 0.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -9.515 -3.476 0.135 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -11.455 -2.479 1.272 1.00 0.00 H new ATOM 212 N ASN A 13 -8.279 -0.579 -7.002 1.00 0.00 N ATOM 213 CA ASN A 13 -8.478 0.036 -8.309 1.00 0.00 C ATOM 214 C ASN A 13 -8.900 -1.003 -9.342 1.00 0.00 C ATOM 215 O ASN A 13 -8.108 -1.934 -9.600 1.00 0.00 O ATOM 216 CB ASN A 13 -7.197 0.737 -8.766 1.00 0.00 C ATOM 217 CG ASN A 13 -7.128 2.177 -8.298 1.00 0.00 C ATOM 218 OD1 ASN A 13 -7.718 3.069 -8.907 1.00 0.00 O ATOM 219 ND2 ASN A 13 -6.403 2.412 -7.211 1.00 0.00 N ATOM 220 OXT ASN A 13 -10.018 -0.878 -9.884 1.00 0.00 O ATOM 0 H ASN A 13 -7.902 -1.526 -7.035 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.275 0.774 -8.218 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.333 0.192 -8.386 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.139 0.708 -9.854 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.319 3.362 -6.850 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.930 1.642 -6.737 1.00 0.00 H new TER 227 ASN A 13