USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ 177:sc= 0 (180deg=-0.011) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= -0.513 (180deg=-0.666) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.025 K(o=-0.025,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 6.010 9.369 7.040 1.00 0.00 N ATOM 2 CA GLU A 1 5.262 8.087 6.959 1.00 0.00 C ATOM 3 C GLU A 1 5.410 7.450 5.578 1.00 0.00 C ATOM 4 O GLU A 1 4.420 7.153 4.908 1.00 0.00 O ATOM 5 CB GLU A 1 3.788 8.365 7.272 1.00 0.00 C ATOM 6 CG GLU A 1 3.307 7.711 8.556 1.00 0.00 C ATOM 7 CD GLU A 1 1.940 8.207 8.986 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.785 9.432 9.172 1.00 0.00 O ATOM 9 OE2 GLU A 1 1.025 7.370 9.138 1.00 0.00 O ATOM 0 H1 GLU A 1 5.851 9.805 7.971 1.00 0.00 H new ATOM 0 H2 GLU A 1 7.026 9.187 6.912 1.00 0.00 H new ATOM 0 H3 GLU A 1 5.677 10.013 6.294 1.00 0.00 H new ATOM 0 HA GLU A 1 5.669 7.382 7.684 1.00 0.00 H new ATOM 0 HB2 GLU A 1 3.637 9.442 7.344 1.00 0.00 H new ATOM 0 HB3 GLU A 1 3.176 8.012 6.442 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.270 6.630 8.417 1.00 0.00 H new ATOM 0 HG3 GLU A 1 4.027 7.906 9.351 1.00 0.00 H new ATOM 18 N LEU A 2 6.654 7.243 5.160 1.00 0.00 N ATOM 19 CA LEU A 2 6.933 6.641 3.862 1.00 0.00 C ATOM 20 C LEU A 2 7.236 5.152 4.008 1.00 0.00 C ATOM 21 O LEU A 2 8.355 4.706 3.754 1.00 0.00 O ATOM 22 CB LEU A 2 8.109 7.351 3.188 1.00 0.00 C ATOM 23 CG LEU A 2 9.318 7.603 4.093 1.00 0.00 C ATOM 24 CD1 LEU A 2 10.614 7.347 3.339 1.00 0.00 C ATOM 25 CD2 LEU A 2 9.289 9.023 4.638 1.00 0.00 C ATOM 0 H LEU A 2 7.485 7.483 5.701 1.00 0.00 H new ATOM 0 HA LEU A 2 6.046 6.754 3.238 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.432 6.756 2.334 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.761 8.307 2.797 1.00 0.00 H new ATOM 0 HG LEU A 2 9.268 6.910 4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.462 7.532 3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.638 6.312 2.998 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.672 8.014 2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.156 9.184 5.279 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.313 9.731 3.810 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.377 9.172 5.216 1.00 0.00 H new ATOM 37 N LEU A 3 6.230 4.389 4.423 1.00 0.00 N ATOM 38 CA LEU A 3 6.387 2.951 4.606 1.00 0.00 C ATOM 39 C LEU A 3 6.450 2.234 3.262 1.00 0.00 C ATOM 40 O LEU A 3 5.934 2.727 2.259 1.00 0.00 O ATOM 41 CB LEU A 3 5.231 2.393 5.437 1.00 0.00 C ATOM 42 CG LEU A 3 4.837 3.237 6.652 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.323 3.297 6.794 1.00 0.00 C ATOM 44 CD2 LEU A 3 5.470 2.678 7.917 1.00 0.00 C ATOM 0 H LEU A 3 5.298 4.742 4.639 1.00 0.00 H new ATOM 0 HA LEU A 3 7.325 2.779 5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.359 2.285 4.792 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.500 1.394 5.780 1.00 0.00 H new ATOM 0 HG LEU A 3 5.207 4.251 6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.063 3.901 7.663 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.891 3.744 5.899 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.929 2.289 6.922 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.179 3.290 8.771 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.130 1.654 8.072 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.555 2.688 7.816 1.00 0.00 H new ATOM 56 N GLU A 4 7.084 1.067 3.250 1.00 0.00 N ATOM 57 CA GLU A 4 7.211 0.278 2.029 1.00 0.00 C ATOM 58 C GLU A 4 6.001 -0.636 1.830 1.00 0.00 C ATOM 59 O GLU A 4 5.909 -1.343 0.827 1.00 0.00 O ATOM 60 CB GLU A 4 8.495 -0.554 2.069 1.00 0.00 C ATOM 61 CG GLU A 4 9.277 -0.530 0.766 1.00 0.00 C ATOM 62 CD GLU A 4 10.776 -0.479 0.986 1.00 0.00 C ATOM 63 OE1 GLU A 4 11.220 0.275 1.877 1.00 0.00 O ATOM 64 OE2 GLU A 4 11.507 -1.193 0.268 1.00 0.00 O ATOM 0 H GLU A 4 7.518 0.646 4.071 1.00 0.00 H new ATOM 0 HA GLU A 4 7.256 0.968 1.187 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.132 -0.185 2.872 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.242 -1.586 2.312 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.029 -1.416 0.182 1.00 0.00 H new ATOM 0 HG3 GLU A 4 8.970 0.335 0.178 1.00 0.00 H new ATOM 71 N LEU A 5 5.075 -0.619 2.789 1.00 0.00 N ATOM 72 CA LEU A 5 3.876 -1.448 2.709 1.00 0.00 C ATOM 73 C LEU A 5 2.755 -0.747 1.943 1.00 0.00 C ATOM 74 O LEU A 5 1.596 -1.156 2.017 1.00 0.00 O ATOM 75 CB LEU A 5 3.394 -1.816 4.110 1.00 0.00 C ATOM 76 CG LEU A 5 3.204 -0.622 5.037 1.00 0.00 C ATOM 77 CD1 LEU A 5 1.740 -0.461 5.419 1.00 0.00 C ATOM 78 CD2 LEU A 5 4.072 -0.757 6.279 1.00 0.00 C ATOM 0 H LEU A 5 5.133 -0.041 3.628 1.00 0.00 H new ATOM 0 HA LEU A 5 4.139 -2.355 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.449 -2.352 4.028 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.111 -2.502 4.561 1.00 0.00 H new ATOM 0 HG LEU A 5 3.516 0.274 4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 5 1.629 0.398 6.081 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.144 -0.305 4.520 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.396 -1.360 5.930 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.919 0.107 6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.799 -1.665 6.817 1.00 0.00 H new ATOM 0 HD23 LEU A 5 5.121 -0.810 5.986 1.00 0.00 H new ATOM 90 N ASP A 6 3.099 0.308 1.207 1.00 0.00 N ATOM 91 CA ASP A 6 2.110 1.053 0.433 1.00 0.00 C ATOM 92 C ASP A 6 1.752 0.329 -0.865 1.00 0.00 C ATOM 93 O ASP A 6 0.925 0.809 -1.640 1.00 0.00 O ATOM 94 CB ASP A 6 2.632 2.456 0.118 1.00 0.00 C ATOM 95 CG ASP A 6 3.922 2.428 -0.679 1.00 0.00 C ATOM 96 OD1 ASP A 6 4.970 2.077 -0.098 1.00 0.00 O ATOM 97 OD2 ASP A 6 3.884 2.760 -1.882 1.00 0.00 O ATOM 0 H ASP A 6 4.052 0.665 1.131 1.00 0.00 H new ATOM 0 HA ASP A 6 1.206 1.130 1.038 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.875 3.005 -0.441 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.796 2.997 1.050 1.00 0.00 H new ATOM 102 N LYS A 7 2.373 -0.826 -1.101 1.00 0.00 N ATOM 103 CA LYS A 7 2.107 -1.602 -2.307 1.00 0.00 C ATOM 104 C LYS A 7 0.767 -2.333 -2.218 1.00 0.00 C ATOM 105 O LYS A 7 0.347 -2.988 -3.171 1.00 0.00 O ATOM 106 CB LYS A 7 3.233 -2.609 -2.549 1.00 0.00 C ATOM 107 CG LYS A 7 4.624 -2.012 -2.414 1.00 0.00 C ATOM 108 CD LYS A 7 5.703 -3.069 -2.591 1.00 0.00 C ATOM 109 CE LYS A 7 7.034 -2.448 -2.985 1.00 0.00 C ATOM 110 NZ LYS A 7 7.987 -2.408 -1.842 1.00 0.00 N ATOM 0 H LYS A 7 3.061 -1.242 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 7 2.059 -0.906 -3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.130 -3.433 -1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.123 -3.031 -3.548 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.758 -1.226 -3.157 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.727 -1.545 -1.434 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.822 -3.628 -1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.393 -3.782 -3.355 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.473 -3.018 -3.804 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.867 -1.436 -3.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.655 -1.622 -1.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 7.461 -2.270 -0.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.512 -3.304 -1.796 1.00 0.00 H new ATOM 124 N TRP A 8 0.099 -2.218 -1.072 1.00 0.00 N ATOM 125 CA TRP A 8 -1.191 -2.869 -0.871 1.00 0.00 C ATOM 126 C TRP A 8 -2.342 -1.991 -1.362 1.00 0.00 C ATOM 127 O TRP A 8 -3.508 -2.285 -1.100 1.00 0.00 O ATOM 128 CB TRP A 8 -1.388 -3.203 0.608 1.00 0.00 C ATOM 129 CG TRP A 8 -0.921 -4.579 0.975 1.00 0.00 C ATOM 130 CD1 TRP A 8 -1.703 -5.654 1.285 1.00 0.00 C ATOM 131 CD2 TRP A 8 0.436 -5.026 1.070 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.914 -6.744 1.568 1.00 0.00 N ATOM 133 CE2 TRP A 8 0.402 -6.384 1.442 1.00 0.00 C ATOM 134 CE3 TRP A 8 1.676 -4.412 0.875 1.00 0.00 C ATOM 135 CZ2 TRP A 8 1.560 -7.135 1.624 1.00 0.00 C ATOM 136 CZ3 TRP A 8 2.825 -5.159 1.056 1.00 0.00 C ATOM 137 CH2 TRP A 8 2.760 -6.508 1.426 1.00 0.00 C ATOM 0 H TRP A 8 0.430 -1.681 -0.271 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.194 -3.790 -1.454 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.851 -2.472 1.213 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.445 -3.108 0.857 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -2.783 -5.649 1.305 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.253 -7.670 1.829 1.00 0.00 H new ATOM 0 HE3 TRP A 8 1.736 -3.373 0.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.513 -8.175 1.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.789 -4.694 0.910 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.676 -7.065 1.558 1.00 0.00 H new ATOM 148 N ALA A 9 -2.014 -0.914 -2.073 1.00 0.00 N ATOM 149 CA ALA A 9 -3.030 -0.005 -2.593 1.00 0.00 C ATOM 150 C ALA A 9 -3.627 -0.519 -3.902 1.00 0.00 C ATOM 151 O ALA A 9 -4.476 0.139 -4.504 1.00 0.00 O ATOM 152 CB ALA A 9 -2.439 1.382 -2.793 1.00 0.00 C ATOM 0 H ALA A 9 -1.055 -0.651 -2.301 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.835 0.050 -1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.206 2.052 -3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.074 1.763 -1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.613 1.327 -3.502 1.00 0.00 H new ATOM 158 N SER A 10 -3.182 -1.694 -4.342 1.00 0.00 N ATOM 159 CA SER A 10 -3.679 -2.283 -5.581 1.00 0.00 C ATOM 160 C SER A 10 -5.070 -2.888 -5.395 1.00 0.00 C ATOM 161 O SER A 10 -5.693 -3.333 -6.359 1.00 0.00 O ATOM 162 CB SER A 10 -2.709 -3.355 -6.081 1.00 0.00 C ATOM 163 OG SER A 10 -2.682 -4.468 -5.205 1.00 0.00 O ATOM 0 H SER A 10 -2.480 -2.255 -3.860 1.00 0.00 H new ATOM 0 HA SER A 10 -3.753 -1.486 -6.321 1.00 0.00 H new ATOM 0 HB2 SER A 10 -3.005 -3.681 -7.078 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.708 -2.932 -6.167 1.00 0.00 H new ATOM 0 HG SER A 10 -2.056 -5.139 -5.548 1.00 0.00 H new ATOM 169 N LEU A 11 -5.556 -2.903 -4.156 1.00 0.00 N ATOM 170 CA LEU A 11 -6.875 -3.455 -3.863 1.00 0.00 C ATOM 171 C LEU A 11 -7.984 -2.456 -4.187 1.00 0.00 C ATOM 172 O LEU A 11 -9.166 -2.755 -4.019 1.00 0.00 O ATOM 173 CB LEU A 11 -6.965 -3.873 -2.396 1.00 0.00 C ATOM 174 CG LEU A 11 -6.705 -2.749 -1.401 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.016 -2.133 -0.935 1.00 0.00 C ATOM 176 CD2 LEU A 11 -5.899 -3.258 -0.214 1.00 0.00 C ATOM 0 H LEU A 11 -5.058 -2.541 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.012 -4.332 -4.496 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.957 -4.284 -2.209 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.248 -4.674 -2.215 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.123 -1.976 -1.902 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.810 -1.332 -0.225 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.553 -1.728 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.626 -2.897 -0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.724 -2.440 0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.452 -4.052 0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.943 -3.647 -0.564 1.00 0.00 H new ATOM 188 N TRP A 12 -7.600 -1.271 -4.654 1.00 0.00 N ATOM 189 CA TRP A 12 -8.568 -0.237 -5.001 1.00 0.00 C ATOM 190 C TRP A 12 -8.475 0.119 -6.482 1.00 0.00 C ATOM 191 O TRP A 12 -8.788 1.240 -6.881 1.00 0.00 O ATOM 192 CB TRP A 12 -8.338 1.013 -4.149 1.00 0.00 C ATOM 193 CG TRP A 12 -9.580 1.823 -3.937 1.00 0.00 C ATOM 194 CD1 TRP A 12 -9.736 3.160 -4.164 1.00 0.00 C ATOM 195 CD2 TRP A 12 -10.841 1.347 -3.453 1.00 0.00 C ATOM 196 NE1 TRP A 12 -11.017 3.545 -3.851 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.715 2.450 -3.412 1.00 0.00 C ATOM 198 CE3 TRP A 12 -11.316 0.096 -3.051 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -13.036 2.338 -2.986 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -12.628 -0.014 -2.628 1.00 0.00 C ATOM 201 CH2 TRP A 12 -13.474 1.101 -2.598 1.00 0.00 C ATOM 0 H TRP A 12 -6.626 -1.004 -4.800 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.566 -0.626 -4.801 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.937 0.715 -3.180 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.583 1.637 -4.628 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -8.965 3.819 -4.535 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -11.388 4.492 -3.932 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.670 -0.769 -3.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.691 3.196 -2.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -13.006 -0.976 -2.316 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -14.493 0.982 -2.262 1.00 0.00 H new ATOM 212 N ASN A 13 -8.043 -0.843 -7.291 1.00 0.00 N ATOM 213 CA ASN A 13 -7.910 -0.630 -8.728 1.00 0.00 C ATOM 214 C ASN A 13 -6.916 0.489 -9.022 1.00 0.00 C ATOM 215 O ASN A 13 -5.730 0.178 -9.261 1.00 0.00 O ATOM 216 CB ASN A 13 -9.271 -0.296 -9.342 1.00 0.00 C ATOM 217 CG ASN A 13 -9.501 -1.008 -10.661 1.00 0.00 C ATOM 218 OD1 ASN A 13 -8.556 -1.309 -11.390 1.00 0.00 O ATOM 219 ND2 ASN A 13 -10.763 -1.280 -10.974 1.00 0.00 N ATOM 220 OXT ASN A 13 -7.332 1.666 -9.013 1.00 0.00 O ATOM 0 H ASN A 13 -7.779 -1.777 -6.977 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.534 -1.551 -9.175 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -10.060 -0.571 -8.642 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -9.343 0.781 -9.496 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.980 -1.757 -11.849 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.515 -1.012 -10.339 1.00 0.00 H new TER 227 ASN A 13