USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 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 :FLIP amide:sc= -1.26 F(o=-4.1!,f=-1.3) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.306 USER MOD Single : A 8 THR OG1 : rot -90:sc= 0.0299 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.515 4.584 11.692 1.00 0.00 N ATOM 8 CA MET A 1 4.099 5.454 10.599 1.00 0.00 C ATOM 9 C MET A 1 4.201 4.727 9.261 1.00 0.00 C ATOM 10 O MET A 1 5.291 4.584 8.707 1.00 0.00 O ATOM 11 CB MET A 1 4.961 6.719 10.570 1.00 0.00 C ATOM 12 CG MET A 1 4.369 7.842 9.734 1.00 0.00 C ATOM 13 SD MET A 1 2.797 8.436 10.383 1.00 0.00 S ATOM 14 CE MET A 1 2.396 9.708 9.187 1.00 0.00 C ATOM 0 H1 MET A 1 4.438 5.098 12.593 1.00 0.00 H new ATOM 0 H2 MET A 1 3.903 3.744 11.719 1.00 0.00 H new ATOM 0 H3 MET A 1 5.501 4.289 11.545 1.00 0.00 H new ATOM 0 HA MET A 1 3.059 5.735 10.765 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.104 7.074 11.591 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.947 6.468 10.179 1.00 0.00 H new ATOM 0 HG2 MET A 1 5.076 8.670 9.692 1.00 0.00 H new ATOM 0 HG3 MET A 1 4.227 7.492 8.712 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.446 10.171 9.453 1.00 0.00 H new ATOM 0 HE2 MET A 1 3.180 10.465 9.184 1.00 0.00 H new ATOM 0 HE3 MET A 1 2.318 9.263 8.195 1.00 0.00 H new ATOM 24 N ASN A 2 3.064 4.263 8.750 1.00 0.00 N ATOM 25 CA ASN A 2 3.042 3.550 7.477 1.00 0.00 C ATOM 26 C ASN A 2 2.886 4.512 6.308 1.00 0.00 C ATOM 27 O ASN A 2 2.038 5.404 6.323 1.00 0.00 O ATOM 28 CB ASN A 2 1.915 2.514 7.448 1.00 0.00 C ATOM 29 CG ASN A 2 1.691 1.932 6.058 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.750 1.877 5.249 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 0.577 1.538 5.715 1.00 0.00 N flip ATOM 0 H ASN A 2 2.152 4.367 9.194 1.00 0.00 H new ATOM 0 HA ASN A 2 3.997 3.035 7.378 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.150 1.707 8.142 1.00 0.00 H new ATOM 0 HB3 ASN A 2 0.992 2.977 7.797 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.207 1.598 6.364 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.438 1.152 4.781 1.00 0.00 H new ATOM 38 N TRP A 3 3.718 4.308 5.297 1.00 0.00 N ATOM 39 CA TRP A 3 3.702 5.124 4.093 1.00 0.00 C ATOM 40 C TRP A 3 4.738 4.630 3.115 1.00 0.00 C ATOM 41 O TRP A 3 4.556 4.750 1.907 1.00 0.00 O ATOM 42 CB TRP A 3 3.989 6.584 4.401 1.00 0.00 C ATOM 43 CG TRP A 3 5.248 6.793 5.176 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.368 6.836 6.525 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.563 6.982 4.649 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.672 7.074 6.879 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.426 7.165 5.740 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.090 7.023 3.361 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.787 7.388 5.580 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.443 7.241 3.199 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.279 7.424 4.305 1.00 0.00 C ATOM 0 H TRP A 3 4.423 3.571 5.289 1.00 0.00 H new ATOM 0 HA TRP A 3 2.704 5.043 3.663 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.052 7.139 3.465 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.153 7.000 4.963 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.554 6.702 7.222 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.022 7.168 7.833 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.450 6.886 2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.434 7.528 6.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.862 7.271 2.204 1.00 0.00 H new ATOM 0 HH2 TRP A 3 10.334 7.597 4.149 1.00 0.00 H new ATOM 62 N THR A 4 5.826 4.085 3.665 1.00 0.00 N ATOM 63 CA THR A 4 6.934 3.576 2.870 1.00 0.00 C ATOM 64 C THR A 4 6.478 3.193 1.468 1.00 0.00 C ATOM 65 O THR A 4 6.175 2.032 1.194 1.00 0.00 O ATOM 66 CB THR A 4 7.598 2.357 3.542 1.00 0.00 C ATOM 67 OG1 THR A 4 7.986 2.687 4.880 1.00 0.00 O ATOM 68 CG2 THR A 4 8.818 1.902 2.755 1.00 0.00 C ATOM 0 H THR A 4 5.959 3.987 4.672 1.00 0.00 H new ATOM 0 HA THR A 4 7.666 4.380 2.799 1.00 0.00 H new ATOM 0 HB THR A 4 6.874 1.543 3.563 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.405 1.907 5.301 1.00 0.00 H new ATOM 0 HG21 THR A 4 9.269 1.041 3.249 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.517 1.624 1.745 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.544 2.714 2.707 1.00 0.00 H new ATOM 76 N GLY A 5 6.423 4.187 0.589 1.00 0.00 N ATOM 77 CA GLY A 5 5.984 3.952 -0.767 1.00 0.00 C ATOM 78 C GLY A 5 5.514 5.220 -1.464 1.00 0.00 C ATOM 79 O GLY A 5 5.259 5.211 -2.663 1.00 0.00 O ATOM 0 H GLY A 5 6.676 5.153 0.796 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.802 3.511 -1.337 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.172 3.225 -0.760 1.00 0.00 H new ATOM 83 N LEU A 6 5.402 6.313 -0.714 1.00 0.00 N ATOM 84 CA LEU A 6 4.951 7.590 -1.274 1.00 0.00 C ATOM 85 C LEU A 6 6.050 8.294 -2.057 1.00 0.00 C ATOM 86 O LEU A 6 5.950 9.486 -2.350 1.00 0.00 O ATOM 87 CB LEU A 6 4.464 8.507 -0.160 1.00 0.00 C ATOM 88 CG LEU A 6 5.358 8.540 1.085 1.00 0.00 C ATOM 89 CD1 LEU A 6 6.689 9.219 0.794 1.00 0.00 C ATOM 90 CD2 LEU A 6 4.661 9.229 2.244 1.00 0.00 C ATOM 0 H LEU A 6 5.616 6.343 0.283 1.00 0.00 H new ATOM 0 HA LEU A 6 4.135 7.368 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 6 4.377 9.519 -0.554 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.463 8.194 0.137 1.00 0.00 H new ATOM 0 HG LEU A 6 5.556 7.506 1.367 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.299 9.226 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 6 7.211 8.674 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 6 6.511 10.244 0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.320 9.237 3.112 1.00 0.00 H new ATOM 0 HD22 LEU A 6 4.417 10.254 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.745 8.692 2.489 1.00 0.00 H new ATOM 102 N TYR A 7 7.089 7.556 -2.398 1.00 0.00 N ATOM 103 CA TYR A 7 8.207 8.111 -3.145 1.00 0.00 C ATOM 104 C TYR A 7 8.566 7.241 -4.347 1.00 0.00 C ATOM 105 O TYR A 7 9.083 7.740 -5.348 1.00 0.00 O ATOM 106 CB TYR A 7 9.421 8.277 -2.234 1.00 0.00 C ATOM 107 CG TYR A 7 9.738 7.037 -1.444 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.809 6.520 -0.561 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.948 6.372 -1.593 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.064 5.386 0.151 1.00 0.00 C ATOM 111 CE2 TYR A 7 11.218 5.224 -0.873 1.00 0.00 C ATOM 112 CZ TYR A 7 10.270 4.733 0.000 1.00 0.00 C ATOM 113 OH TYR A 7 10.525 3.588 0.719 1.00 0.00 O ATOM 0 H TYR A 7 7.184 6.566 -2.170 1.00 0.00 H new ATOM 0 HA TYR A 7 7.903 9.089 -3.520 1.00 0.00 H new ATOM 0 HB2 TYR A 7 10.287 8.547 -2.838 1.00 0.00 H new ATOM 0 HB3 TYR A 7 9.242 9.103 -1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.863 7.024 -0.433 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.687 6.757 -2.280 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.322 4.999 0.833 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.163 4.716 -0.993 1.00 0.00 H new ATOM 0 HH TYR A 7 11.418 3.253 0.495 1.00 0.00 H new ATOM 123 N THR A 8 8.290 5.940 -4.252 1.00 0.00 N ATOM 124 CA THR A 8 8.599 5.016 -5.342 1.00 0.00 C ATOM 125 C THR A 8 7.567 3.897 -5.452 1.00 0.00 C ATOM 126 O THR A 8 7.789 2.909 -6.153 1.00 0.00 O ATOM 127 CB THR A 8 9.993 4.383 -5.166 1.00 0.00 C ATOM 128 OG1 THR A 8 10.050 3.675 -3.922 1.00 0.00 O ATOM 129 CG2 THR A 8 11.085 5.442 -5.204 1.00 0.00 C ATOM 0 H THR A 8 7.856 5.505 -3.438 1.00 0.00 H new ATOM 0 HA THR A 8 8.579 5.610 -6.256 1.00 0.00 H new ATOM 0 HB THR A 8 10.159 3.690 -5.991 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.364 4.278 -3.216 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.058 4.966 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.056 5.960 -6.163 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.924 6.159 -4.399 1.00 0.00 H new ATOM 137 N LEU A 9 6.442 4.057 -4.768 1.00 0.00 N ATOM 138 CA LEU A 9 5.382 3.050 -4.797 1.00 0.00 C ATOM 139 C LEU A 9 4.004 3.690 -4.669 1.00 0.00 C ATOM 140 O LEU A 9 3.008 3.003 -4.448 1.00 0.00 O ATOM 141 CB LEU A 9 5.584 2.022 -3.684 1.00 0.00 C ATOM 142 CG LEU A 9 6.806 1.116 -3.850 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.988 0.246 -2.620 1.00 0.00 C ATOM 144 CD2 LEU A 9 6.670 0.255 -5.098 1.00 0.00 C ATOM 0 H LEU A 9 6.237 4.870 -4.187 1.00 0.00 H new ATOM 0 HA LEU A 9 5.436 2.545 -5.761 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.669 2.550 -2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.693 1.397 -3.622 1.00 0.00 H new ATOM 0 HG LEU A 9 7.689 1.745 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.861 -0.393 -2.752 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.131 0.879 -1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.103 -0.374 -2.479 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.549 -0.382 -5.198 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.779 -0.367 -5.016 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.585 0.897 -5.975 1.00 0.00 H new ATOM 156 N LEU A 10 3.967 5.010 -4.800 1.00 0.00 N ATOM 157 CA LEU A 10 2.726 5.773 -4.717 1.00 0.00 C ATOM 158 C LEU A 10 1.590 5.056 -5.434 1.00 0.00 C ATOM 159 O LEU A 10 0.678 4.529 -4.801 1.00 0.00 O ATOM 160 CB LEU A 10 2.918 7.161 -5.331 1.00 0.00 C ATOM 161 CG LEU A 10 3.943 8.058 -4.628 1.00 0.00 C ATOM 162 CD1 LEU A 10 5.363 7.568 -4.875 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.792 9.499 -5.093 1.00 0.00 C ATOM 0 H LEU A 10 4.795 5.582 -4.967 1.00 0.00 H new ATOM 0 HA LEU A 10 2.465 5.871 -3.663 1.00 0.00 H new ATOM 0 HB2 LEU A 10 3.220 7.040 -6.371 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.956 7.673 -5.336 1.00 0.00 H new ATOM 0 HG LEU A 10 3.752 8.012 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU A 10 6.068 8.224 -4.364 1.00 0.00 H new ATOM 0 HD12 LEU A 10 5.469 6.553 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.570 7.576 -5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.526 10.124 -4.585 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.952 9.553 -6.170 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.789 9.854 -4.858 1.00 0.00 H new