USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 84 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -6.45! K(o=-6.4!,f=-1) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.030 3.980 11.488 1.00 0.00 N ATOM 8 CA MET A 1 3.516 4.605 10.272 1.00 0.00 C ATOM 9 C MET A 1 3.970 3.839 9.033 1.00 0.00 C ATOM 10 O MET A 1 5.109 3.982 8.590 1.00 0.00 O ATOM 11 CB MET A 1 3.979 6.062 10.182 1.00 0.00 C ATOM 12 CG MET A 1 3.179 6.896 9.194 1.00 0.00 C ATOM 13 SD MET A 1 1.444 7.047 9.659 1.00 0.00 S ATOM 14 CE MET A 1 0.820 8.055 8.317 1.00 0.00 C ATOM 0 H1 MET A 1 3.708 4.518 12.318 1.00 0.00 H new ATOM 0 H2 MET A 1 3.679 3.003 11.551 1.00 0.00 H new ATOM 0 H3 MET A 1 5.070 3.973 11.462 1.00 0.00 H new ATOM 0 HA MET A 1 2.427 4.580 10.316 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.909 6.518 11.170 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.030 6.083 9.895 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.620 7.890 9.123 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.248 6.445 8.204 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.245 8.236 8.463 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.351 9.007 8.300 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.974 7.537 7.371 1.00 0.00 H new ATOM 24 N ASN A 2 3.076 3.026 8.475 1.00 0.00 N ATOM 25 CA ASN A 2 3.402 2.250 7.285 1.00 0.00 C ATOM 26 C ASN A 2 3.046 3.019 6.024 1.00 0.00 C ATOM 27 O ASN A 2 1.918 3.484 5.857 1.00 0.00 O ATOM 28 CB ASN A 2 2.677 0.900 7.288 1.00 0.00 C ATOM 29 CG ASN A 2 3.215 -0.068 6.239 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.356 -1.261 6.505 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.503 0.431 5.033 1.00 0.00 N ATOM 0 H ASN A 2 2.128 2.889 8.826 1.00 0.00 H new ATOM 0 HA ASN A 2 4.477 2.068 7.298 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.770 0.446 8.275 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.614 1.064 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.852 -0.183 4.297 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.374 1.426 4.849 1.00 0.00 H new ATOM 38 N TRP A 3 4.024 3.142 5.144 1.00 0.00 N ATOM 39 CA TRP A 3 3.845 3.829 3.879 1.00 0.00 C ATOM 40 C TRP A 3 5.005 3.519 2.956 1.00 0.00 C ATOM 41 O TRP A 3 4.806 2.949 1.884 1.00 0.00 O ATOM 42 CB TRP A 3 3.713 5.338 4.083 1.00 0.00 C ATOM 43 CG TRP A 3 4.793 5.938 4.926 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.857 5.957 6.284 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.962 6.611 4.461 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.986 6.620 6.696 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.682 7.030 5.592 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.461 6.902 3.197 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.879 7.728 5.492 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.654 7.594 3.094 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.351 8.003 4.238 1.00 0.00 C ATOM 0 H TRP A 3 4.963 2.769 5.287 1.00 0.00 H new ATOM 0 HA TRP A 3 2.921 3.473 3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.714 5.827 3.109 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.748 5.548 4.544 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.125 5.514 6.943 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.261 6.780 7.665 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.927 6.593 2.311 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.418 8.042 6.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.054 7.822 2.117 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.278 8.546 4.128 1.00 0.00 H new ATOM 62 N THR A 4 6.209 3.867 3.411 1.00 0.00 N ATOM 63 CA THR A 4 7.438 3.658 2.654 1.00 0.00 C ATOM 64 C THR A 4 7.142 3.320 1.197 1.00 0.00 C ATOM 65 O THR A 4 7.567 2.282 0.687 1.00 0.00 O ATOM 66 CB THR A 4 8.298 2.541 3.276 1.00 0.00 C ATOM 67 OG1 THR A 4 8.391 2.729 4.694 1.00 0.00 O ATOM 68 CG2 THR A 4 9.696 2.531 2.675 1.00 0.00 C ATOM 0 H THR A 4 6.357 4.304 4.321 1.00 0.00 H new ATOM 0 HA THR A 4 7.996 4.594 2.692 1.00 0.00 H new ATOM 0 HB THR A 4 7.819 1.585 3.062 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.937 2.015 5.084 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.282 1.733 3.131 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.629 2.363 1.600 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.180 3.490 2.863 1.00 0.00 H new ATOM 76 N GLY A 5 6.402 4.202 0.532 1.00 0.00 N ATOM 77 CA GLY A 5 6.043 3.963 -0.849 1.00 0.00 C ATOM 78 C GLY A 5 5.380 5.156 -1.522 1.00 0.00 C ATOM 79 O GLY A 5 5.367 5.250 -2.742 1.00 0.00 O ATOM 0 H GLY A 5 6.047 5.074 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.940 3.694 -1.407 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.369 3.108 -0.898 1.00 0.00 H new ATOM 83 N LEU A 6 4.835 6.071 -0.730 1.00 0.00 N ATOM 84 CA LEU A 6 4.153 7.254 -1.264 1.00 0.00 C ATOM 85 C LEU A 6 5.097 8.226 -1.976 1.00 0.00 C ATOM 86 O LEU A 6 4.753 9.391 -2.179 1.00 0.00 O ATOM 87 CB LEU A 6 3.441 7.984 -0.135 1.00 0.00 C ATOM 88 CG LEU A 6 4.288 8.198 1.120 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.180 9.422 0.976 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.409 8.320 2.352 1.00 0.00 C ATOM 0 H LEU A 6 4.850 6.020 0.289 1.00 0.00 H new ATOM 0 HA LEU A 6 3.441 6.897 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.107 8.955 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.548 7.422 0.137 1.00 0.00 H new ATOM 0 HG LEU A 6 4.929 7.325 1.242 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.771 9.550 1.883 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.847 9.288 0.124 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.562 10.306 0.818 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.035 8.472 3.232 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.735 9.169 2.235 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.826 7.407 2.475 1.00 0.00 H new ATOM 102 N TYR A 7 6.271 7.753 -2.359 1.00 0.00 N ATOM 103 CA TYR A 7 7.243 8.595 -3.049 1.00 0.00 C ATOM 104 C TYR A 7 7.887 7.873 -4.235 1.00 0.00 C ATOM 105 O TYR A 7 8.349 8.515 -5.178 1.00 0.00 O ATOM 106 CB TYR A 7 8.322 9.074 -2.078 1.00 0.00 C ATOM 107 CG TYR A 7 8.991 7.948 -1.340 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.233 7.063 -0.602 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.365 7.756 -1.391 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.804 6.022 0.064 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.958 6.705 -0.716 1.00 0.00 C ATOM 112 CZ TYR A 7 10.170 5.838 0.013 1.00 0.00 C ATOM 113 OH TYR A 7 10.747 4.785 0.686 1.00 0.00 O ATOM 0 H TYR A 7 6.577 6.792 -2.206 1.00 0.00 H new ATOM 0 HA TYR A 7 6.703 9.457 -3.440 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.075 9.637 -2.629 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.876 9.759 -1.357 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.163 7.199 -0.551 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.978 8.436 -1.965 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.188 5.341 0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.028 6.564 -0.759 1.00 0.00 H new ATOM 0 HH TYR A 7 11.717 4.799 0.545 1.00 0.00 H new ATOM 123 N THR A 8 7.915 6.543 -4.188 1.00 0.00 N ATOM 124 CA THR A 8 8.502 5.755 -5.270 1.00 0.00 C ATOM 125 C THR A 8 7.731 4.462 -5.497 1.00 0.00 C ATOM 126 O THR A 8 8.157 3.598 -6.264 1.00 0.00 O ATOM 127 CB THR A 8 9.974 5.403 -4.985 1.00 0.00 C ATOM 128 OG1 THR A 8 10.055 4.568 -3.824 1.00 0.00 O ATOM 129 CG2 THR A 8 10.807 6.659 -4.774 1.00 0.00 C ATOM 0 H THR A 8 7.540 5.990 -3.417 1.00 0.00 H new ATOM 0 HA THR A 8 8.447 6.376 -6.164 1.00 0.00 H new ATOM 0 HB THR A 8 10.372 4.871 -5.849 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.993 4.345 -3.647 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.842 6.380 -4.575 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.764 7.279 -5.670 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.412 7.219 -3.926 1.00 0.00 H new ATOM 137 N LEU A 9 6.591 4.343 -4.832 1.00 0.00 N ATOM 138 CA LEU A 9 5.751 3.153 -4.943 1.00 0.00 C ATOM 139 C LEU A 9 4.283 3.498 -4.717 1.00 0.00 C ATOM 140 O LEU A 9 3.452 2.612 -4.534 1.00 0.00 O ATOM 141 CB LEU A 9 6.192 2.089 -3.937 1.00 0.00 C ATOM 142 CG LEU A 9 7.568 1.474 -4.198 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.962 0.561 -3.051 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.576 0.712 -5.515 1.00 0.00 C ATOM 0 H LEU A 9 6.223 5.059 -4.206 1.00 0.00 H new ATOM 0 HA LEU A 9 5.865 2.758 -5.953 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.193 2.532 -2.941 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.451 1.290 -3.929 1.00 0.00 H new ATOM 0 HG LEU A 9 8.299 2.280 -4.268 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.943 0.130 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.998 1.135 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.228 -0.238 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.564 0.283 -5.681 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.835 -0.087 -5.478 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.335 1.393 -6.331 1.00 0.00 H new ATOM 156 N LEU A 10 3.980 4.789 -4.722 1.00 0.00 N ATOM 157 CA LEU A 10 2.614 5.268 -4.524 1.00 0.00 C ATOM 158 C LEU A 10 1.679 4.661 -5.561 1.00 0.00 C ATOM 159 O LEU A 10 0.574 4.224 -5.239 1.00 0.00 O ATOM 160 CB LEU A 10 2.555 6.796 -4.586 1.00 0.00 C ATOM 161 CG LEU A 10 3.501 7.456 -5.592 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.004 8.848 -5.942 1.00 0.00 C ATOM 163 CD2 LEU A 10 4.916 7.521 -5.040 1.00 0.00 C ATOM 0 H LEU A 10 4.666 5.531 -4.862 1.00 0.00 H new ATOM 0 HA LEU A 10 2.288 4.954 -3.533 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.534 7.092 -4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.776 7.190 -3.594 1.00 0.00 H new ATOM 0 HG LEU A 10 3.518 6.850 -6.498 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.685 9.308 -6.658 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.008 8.779 -6.380 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.962 9.457 -5.039 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.571 7.994 -5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.921 8.104 -4.119 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.272 6.512 -4.833 1.00 0.00 H new