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=-0.031) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.044 -10.535 -3.559 1.00 0.00 N ATOM 2 CA GLU A 1 -15.687 -9.133 -3.870 1.00 0.00 C ATOM 3 C GLU A 1 -14.299 -8.829 -3.245 1.00 0.00 C ATOM 4 O GLU A 1 -14.154 -8.815 -2.017 1.00 0.00 O ATOM 5 CB GLU A 1 -16.821 -8.194 -3.378 1.00 0.00 C ATOM 6 CG GLU A 1 -16.665 -6.722 -3.815 1.00 0.00 C ATOM 7 CD GLU A 1 -17.826 -5.838 -3.358 1.00 0.00 C ATOM 8 OE1 GLU A 1 -18.825 -5.717 -4.103 1.00 0.00 O ATOM 9 OE2 GLU A 1 -17.748 -5.256 -2.253 1.00 0.00 O ATOM 0 H1 GLU A 1 -16.973 -10.756 -3.971 1.00 0.00 H new ATOM 0 H2 GLU A 1 -15.327 -11.173 -3.960 1.00 0.00 H new ATOM 0 H3 GLU A 1 -16.083 -10.663 -2.528 1.00 0.00 H new ATOM 0 HA GLU A 1 -15.597 -8.964 -4.943 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -17.774 -8.571 -3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -16.863 -8.235 -2.290 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -15.733 -6.326 -3.412 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.587 -6.677 -4.901 1.00 0.00 H new ATOM 17 N LEU A 2 -13.286 -8.578 -4.101 1.00 0.00 N ATOM 18 CA LEU A 2 -11.881 -8.361 -3.657 1.00 0.00 C ATOM 19 C LEU A 2 -11.657 -6.846 -3.343 1.00 0.00 C ATOM 20 O LEU A 2 -12.221 -6.371 -2.352 1.00 0.00 O ATOM 21 CB LEU A 2 -10.942 -9.073 -4.687 1.00 0.00 C ATOM 22 CG LEU A 2 -9.445 -9.221 -4.291 1.00 0.00 C ATOM 23 CD1 LEU A 2 -9.224 -10.188 -3.109 1.00 0.00 C ATOM 24 CD2 LEU A 2 -8.609 -9.679 -5.503 1.00 0.00 C ATOM 0 H LEU A 2 -13.411 -8.519 -5.112 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.629 -8.826 -2.704 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.342 -10.069 -4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.991 -8.523 -5.627 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.115 -8.235 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.160 -10.248 -2.882 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.762 -9.822 -2.234 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.594 -11.178 -3.375 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.564 -9.777 -5.208 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.978 -10.641 -5.857 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.693 -8.942 -6.302 1.00 0.00 H new ATOM 36 N LEU A 3 -10.865 -6.093 -4.146 1.00 0.00 N ATOM 37 CA LEU A 3 -10.591 -4.634 -3.956 1.00 0.00 C ATOM 38 C LEU A 3 -9.697 -4.345 -2.708 1.00 0.00 C ATOM 39 O LEU A 3 -10.038 -4.740 -1.587 1.00 0.00 O ATOM 40 CB LEU A 3 -11.837 -3.688 -3.969 1.00 0.00 C ATOM 41 CG LEU A 3 -12.726 -3.560 -5.241 1.00 0.00 C ATOM 42 CD1 LEU A 3 -11.963 -3.039 -6.474 1.00 0.00 C ATOM 43 CD2 LEU A 3 -13.539 -4.824 -5.584 1.00 0.00 C ATOM 0 H LEU A 3 -10.388 -6.482 -4.959 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.036 -4.382 -4.860 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.488 -4.004 -3.154 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -11.482 -2.687 -3.724 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.454 -2.798 -4.963 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.644 -2.975 -7.323 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -11.557 -2.051 -6.259 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -11.148 -3.722 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.128 -4.645 -6.483 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.859 -5.658 -5.756 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.205 -5.064 -4.755 1.00 0.00 H new ATOM 55 N GLU A 4 -8.575 -3.620 -2.901 1.00 0.00 N ATOM 56 CA GLU A 4 -7.718 -3.146 -1.779 1.00 0.00 C ATOM 57 C GLU A 4 -7.080 -1.787 -2.197 1.00 0.00 C ATOM 58 O GLU A 4 -7.686 -0.745 -1.924 1.00 0.00 O ATOM 59 CB GLU A 4 -6.757 -4.266 -1.276 1.00 0.00 C ATOM 60 CG GLU A 4 -6.016 -3.931 0.037 1.00 0.00 C ATOM 61 CD GLU A 4 -5.074 -5.050 0.484 1.00 0.00 C ATOM 62 OE1 GLU A 4 -3.900 -5.060 0.052 1.00 0.00 O ATOM 63 OE2 GLU A 4 -5.501 -5.925 1.269 1.00 0.00 O ATOM 0 H GLU A 4 -8.236 -3.347 -3.823 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.297 -2.934 -0.880 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.330 -5.182 -1.131 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.020 -4.471 -2.052 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.445 -3.012 -0.097 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.746 -3.740 0.823 1.00 0.00 H new ATOM 70 N LEU A 5 -5.886 -1.775 -2.835 1.00 0.00 N ATOM 71 CA LEU A 5 -5.191 -0.520 -3.241 1.00 0.00 C ATOM 72 C LEU A 5 -4.124 -0.822 -4.336 1.00 0.00 C ATOM 73 O LEU A 5 -3.418 -1.837 -4.282 1.00 0.00 O ATOM 74 CB LEU A 5 -4.546 0.198 -2.009 1.00 0.00 C ATOM 75 CG LEU A 5 -4.094 1.673 -2.208 1.00 0.00 C ATOM 76 CD1 LEU A 5 -5.260 2.631 -2.534 1.00 0.00 C ATOM 77 CD2 LEU A 5 -3.321 2.185 -0.978 1.00 0.00 C ATOM 0 H LEU A 5 -5.377 -2.624 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.933 0.159 -3.661 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.262 0.171 -1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.679 -0.383 -1.694 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.434 1.667 -3.076 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.875 3.643 -2.660 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.748 2.311 -3.455 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.982 2.617 -1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.017 3.218 -1.144 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.962 2.132 -0.098 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.437 1.567 -0.821 1.00 0.00 H new ATOM 89 N ASP A 6 -3.982 0.110 -5.300 1.00 0.00 N ATOM 90 CA ASP A 6 -2.866 0.094 -6.297 1.00 0.00 C ATOM 91 C ASP A 6 -2.092 1.456 -6.282 1.00 0.00 C ATOM 92 O ASP A 6 -2.005 2.152 -7.299 1.00 0.00 O ATOM 93 CB ASP A 6 -3.435 -0.276 -7.701 1.00 0.00 C ATOM 94 CG ASP A 6 -3.879 -1.739 -7.863 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.037 -2.589 -8.228 1.00 0.00 O ATOM 96 OD2 ASP A 6 -5.069 -2.042 -7.622 1.00 0.00 O ATOM 0 H ASP A 6 -4.625 0.893 -5.418 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.134 -0.669 -6.031 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.287 0.371 -7.912 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -2.676 -0.058 -8.452 1.00 0.00 H new ATOM 101 N LYS A 7 -1.515 1.829 -5.118 1.00 0.00 N ATOM 102 CA LYS A 7 -0.834 3.140 -4.899 1.00 0.00 C ATOM 103 C LYS A 7 0.200 2.921 -3.760 1.00 0.00 C ATOM 104 O LYS A 7 -0.176 2.558 -2.638 1.00 0.00 O ATOM 105 CB LYS A 7 -1.819 4.287 -4.515 1.00 0.00 C ATOM 106 CG LYS A 7 -2.763 4.760 -5.643 1.00 0.00 C ATOM 107 CD LYS A 7 -3.684 5.927 -5.246 1.00 0.00 C ATOM 108 CE LYS A 7 -4.598 6.355 -6.410 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.493 7.459 -6.025 1.00 0.00 N ATOM 0 H LYS A 7 -1.505 1.229 -4.293 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.362 3.457 -5.829 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.426 3.954 -3.673 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.237 5.142 -4.170 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.163 5.061 -6.502 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.378 3.919 -5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.295 5.634 -4.393 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.079 6.776 -4.928 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.986 6.662 -7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.193 5.502 -6.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.092 7.719 -6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.094 7.158 -5.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.926 8.281 -5.736 1.00 0.00 H new ATOM 123 N TRP A 8 1.506 3.099 -4.059 1.00 0.00 N ATOM 124 CA TRP A 8 2.603 2.611 -3.173 1.00 0.00 C ATOM 125 C TRP A 8 3.896 3.469 -3.381 1.00 0.00 C ATOM 126 O TRP A 8 4.739 3.182 -4.233 1.00 0.00 O ATOM 127 CB TRP A 8 2.722 1.049 -3.321 1.00 0.00 C ATOM 128 CG TRP A 8 4.081 0.353 -3.171 1.00 0.00 C ATOM 129 CD1 TRP A 8 4.660 -0.165 -1.993 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.976 0.056 -4.185 1.00 0.00 C ATOM 131 NE1 TRP A 8 5.910 -0.762 -2.247 1.00 0.00 N ATOM 132 CE2 TRP A 8 6.087 -0.611 -3.614 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.935 0.324 -5.577 1.00 0.00 C ATOM 134 CZ2 TRP A 8 7.171 -1.011 -4.435 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.014 -0.074 -6.365 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.115 -0.731 -5.804 1.00 0.00 C ATOM 0 H TRP A 8 1.832 3.574 -4.901 1.00 0.00 H new ATOM 0 HA TRP A 8 2.389 2.763 -2.115 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.050 0.604 -2.587 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.335 0.789 -4.306 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.201 -0.110 -1.017 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.541 -1.204 -1.578 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.086 0.826 -6.017 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.023 -1.522 -4.012 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.000 0.128 -7.426 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.936 -1.027 -6.440 1.00 0.00 H new ATOM 147 N ALA A 9 4.085 4.479 -2.508 1.00 0.00 N ATOM 148 CA ALA A 9 5.305 4.599 -1.656 1.00 0.00 C ATOM 149 C ALA A 9 6.699 4.898 -2.302 1.00 0.00 C ATOM 150 O ALA A 9 6.905 4.840 -3.517 1.00 0.00 O ATOM 151 CB ALA A 9 5.306 3.478 -0.578 1.00 0.00 C ATOM 0 H ALA A 9 3.410 5.231 -2.368 1.00 0.00 H new ATOM 0 HA ALA A 9 5.186 5.577 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.198 3.570 0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.419 3.574 0.048 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.302 2.504 -1.066 1.00 0.00 H new ATOM 157 N SER A 10 7.632 5.307 -1.414 1.00 0.00 N ATOM 158 CA SER A 10 8.919 5.966 -1.745 1.00 0.00 C ATOM 159 C SER A 10 8.706 7.392 -2.327 1.00 0.00 C ATOM 160 O SER A 10 8.413 8.297 -1.539 1.00 0.00 O ATOM 161 CB SER A 10 9.996 5.055 -2.388 1.00 0.00 C ATOM 162 OG SER A 10 11.270 5.691 -2.345 1.00 0.00 O ATOM 0 H SER A 10 7.507 5.184 -0.409 1.00 0.00 H new ATOM 0 HA SER A 10 9.434 6.157 -0.804 1.00 0.00 H new ATOM 0 HB2 SER A 10 10.039 4.103 -1.860 1.00 0.00 H new ATOM 0 HB3 SER A 10 9.726 4.835 -3.421 1.00 0.00 H new ATOM 0 HG SER A 10 11.942 5.105 -2.752 1.00 0.00 H new ATOM 168 N LEU A 11 8.879 7.608 -3.653 1.00 0.00 N ATOM 169 CA LEU A 11 9.035 8.965 -4.271 1.00 0.00 C ATOM 170 C LEU A 11 10.385 9.606 -3.805 1.00 0.00 C ATOM 171 O LEU A 11 11.394 9.458 -4.496 1.00 0.00 O ATOM 172 CB LEU A 11 7.743 9.850 -4.178 1.00 0.00 C ATOM 173 CG LEU A 11 7.589 11.109 -5.082 1.00 0.00 C ATOM 174 CD1 LEU A 11 8.653 12.207 -4.875 1.00 0.00 C ATOM 175 CD2 LEU A 11 7.443 10.760 -6.577 1.00 0.00 C ATOM 0 H LEU A 11 8.916 6.849 -4.334 1.00 0.00 H new ATOM 0 HA LEU A 11 9.127 8.869 -5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.891 9.201 -4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.652 10.182 -3.144 1.00 0.00 H new ATOM 0 HG LEU A 11 6.651 11.545 -4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.455 13.038 -5.552 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.615 12.561 -3.845 1.00 0.00 H new ATOM 0 HD13 LEU A 11 9.642 11.799 -5.082 1.00 0.00 H new ATOM 0 HD21 LEU A 11 7.339 11.677 -7.156 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.327 10.217 -6.912 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.559 10.138 -6.721 1.00 0.00 H new ATOM 187 N TRP A 12 10.347 10.253 -2.620 1.00 0.00 N ATOM 188 CA TRP A 12 11.490 10.640 -1.753 1.00 0.00 C ATOM 189 C TRP A 12 11.399 12.175 -1.521 1.00 0.00 C ATOM 190 O TRP A 12 10.693 12.555 -0.578 1.00 0.00 O ATOM 191 CB TRP A 12 12.826 9.824 -1.832 1.00 0.00 C ATOM 192 CG TRP A 12 14.158 10.295 -1.226 1.00 0.00 C ATOM 193 CD1 TRP A 12 15.394 9.863 -1.761 1.00 0.00 C ATOM 194 CD2 TRP A 12 14.493 11.055 -0.111 1.00 0.00 C ATOM 195 NE1 TRP A 12 16.489 10.360 -1.042 1.00 0.00 N ATOM 196 CE2 TRP A 12 15.914 11.106 -0.032 1.00 0.00 C ATOM 197 CE3 TRP A 12 13.707 11.706 0.875 1.00 0.00 C ATOM 198 CZ2 TRP A 12 16.543 11.833 1.004 1.00 0.00 C ATOM 199 CZ3 TRP A 12 14.351 12.435 1.874 1.00 0.00 C ATOM 200 CH2 TRP A 12 15.749 12.498 1.936 1.00 0.00 C ATOM 0 H TRP A 12 9.457 10.540 -2.212 1.00 0.00 H new ATOM 0 HA TRP A 12 11.439 10.214 -0.751 1.00 0.00 H new ATOM 0 HB2 TRP A 12 12.616 8.852 -1.386 1.00 0.00 H new ATOM 0 HB3 TRP A 12 13.017 9.654 -2.892 1.00 0.00 H new ATOM 0 HD1 TRP A 12 15.484 9.222 -2.626 1.00 0.00 H new ATOM 0 HE1 TRP A 12 17.481 10.206 -1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 12 12.629 11.638 0.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 17.620 11.872 1.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 13.762 12.960 2.612 1.00 0.00 H new ATOM 0 HH2 TRP A 12 16.220 13.072 2.720 1.00 0.00 H new ATOM 211 N ASN A 13 12.037 13.067 -2.310 1.00 0.00 N ATOM 212 CA ASN A 13 11.887 14.539 -2.089 1.00 0.00 C ATOM 213 C ASN A 13 12.022 15.332 -3.407 1.00 0.00 C ATOM 214 O ASN A 13 13.132 15.401 -3.979 1.00 0.00 O ATOM 215 CB ASN A 13 12.741 15.096 -0.909 1.00 0.00 C ATOM 216 CG ASN A 13 14.278 15.127 -1.063 1.00 0.00 C ATOM 217 OD1 ASN A 13 14.918 14.126 -1.389 1.00 0.00 O ATOM 218 ND2 ASN A 13 14.907 16.234 -0.702 1.00 0.00 N ATOM 219 OXT ASN A 13 11.035 15.992 -3.807 1.00 0.00 O ATOM 0 H ASN A 13 12.647 12.813 -3.087 1.00 0.00 H new ATOM 0 HA ASN A 13 10.864 14.697 -1.749 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.407 16.114 -0.710 1.00 0.00 H new ATOM 0 HB3 ASN A 13 12.508 14.505 -0.023 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.927 16.261 -0.693 1.00 0.00 H new ATOM 0 HD22 ASN A 13 14.372 17.060 -0.433 1.00 0.00 H new TER 226 ASN A 13