USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 74 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -170:sc= -0.269 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.73! C(o=-3.9!,f=-1.7!) USER MOD Single : A 10 MET CE :methyl 153:sc= 0 (180deg=-0.00613) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.704 -1.917 -4.770 1.00 0.00 N ATOM 2 CA GLY A 1 -7.764 -0.768 -4.633 1.00 0.00 C ATOM 3 C GLY A 1 -7.202 -0.733 -3.210 1.00 0.00 C ATOM 4 O GLY A 1 -7.823 -0.223 -2.300 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.085 -1.940 -5.737 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.198 -2.805 -4.576 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.485 -1.809 -4.092 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.952 -0.862 -5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.280 0.166 -4.854 1.00 0.00 H new ATOM 10 N ASN A 2 -6.025 -1.260 -3.015 1.00 0.00 N ATOM 11 CA ASN A 2 -5.417 -1.245 -1.665 1.00 0.00 C ATOM 12 C ASN A 2 -4.289 -0.227 -1.624 1.00 0.00 C ATOM 13 O ASN A 2 -3.125 -0.562 -1.711 1.00 0.00 O ATOM 14 CB ASN A 2 -4.876 -2.652 -1.415 1.00 0.00 C ATOM 15 CG ASN A 2 -5.986 -3.530 -0.841 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.717 -4.168 -1.574 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.143 -3.590 0.452 1.00 0.00 N ATOM 0 H ASN A 2 -5.459 -1.702 -3.740 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.143 -0.968 -0.901 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.503 -3.080 -2.345 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.035 -2.612 -0.723 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.880 -4.173 0.850 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.529 -3.054 1.066 1.00 0.00 H new ATOM 24 N LEU A 3 -4.629 1.007 -1.429 1.00 0.00 N ATOM 25 CA LEU A 3 -3.575 2.059 -1.307 1.00 0.00 C ATOM 26 C LEU A 3 -2.612 1.522 -0.269 1.00 0.00 C ATOM 27 O LEU A 3 -1.417 1.744 -0.290 1.00 0.00 O ATOM 28 CB LEU A 3 -4.293 3.314 -0.808 1.00 0.00 C ATOM 29 CG LEU A 3 -4.445 4.308 -1.960 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.919 4.687 -2.115 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.625 5.565 -1.659 1.00 0.00 C ATOM 0 H LEU A 3 -5.589 1.341 -1.348 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.041 2.295 -2.228 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.273 3.051 -0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.729 3.769 0.006 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.088 3.852 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.028 5.396 -2.936 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.504 3.792 -2.328 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.276 5.143 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.732 6.275 -2.479 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.983 6.021 -0.736 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.575 5.296 -1.547 1.00 0.00 H new ATOM 43 N TRP A 4 -3.178 0.738 0.597 1.00 0.00 N ATOM 44 CA TRP A 4 -2.434 0.034 1.645 1.00 0.00 C ATOM 45 C TRP A 4 -1.049 -0.340 1.157 1.00 0.00 C ATOM 46 O TRP A 4 -0.038 0.180 1.585 1.00 0.00 O ATOM 47 CB TRP A 4 -3.258 -1.238 1.739 1.00 0.00 C ATOM 48 CG TRP A 4 -3.983 -1.289 2.993 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.585 -1.876 4.114 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.262 -0.741 3.221 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.578 -1.696 5.070 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.650 -0.986 4.544 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.095 -0.049 2.374 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.880 -0.536 5.027 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.339 0.414 2.830 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.732 0.172 4.163 1.00 0.00 C ATOM 0 H TRP A 4 -4.181 0.554 0.612 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.305 0.604 2.565 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.959 -1.285 0.906 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.605 -2.107 1.655 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.653 -2.402 4.259 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.526 -2.039 6.029 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.791 0.139 1.355 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.172 -0.729 6.049 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.994 0.954 2.162 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.687 0.531 4.519 1.00 0.00 H new ATOM 67 N ALA A 5 -1.032 -1.267 0.255 1.00 0.00 N ATOM 68 CA ALA A 5 0.225 -1.765 -0.323 1.00 0.00 C ATOM 69 C ALA A 5 1.148 -0.608 -0.712 1.00 0.00 C ATOM 70 O ALA A 5 2.349 -0.766 -0.808 1.00 0.00 O ATOM 71 CB ALA A 5 -0.261 -2.525 -1.549 1.00 0.00 C ATOM 0 H ALA A 5 -1.871 -1.714 -0.116 1.00 0.00 H new ATOM 0 HA ALA A 5 0.812 -2.377 0.362 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.593 -2.951 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.932 -3.326 -1.238 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.793 -1.843 -2.213 1.00 0.00 H new ATOM 77 N THR A 6 0.601 0.555 -0.924 1.00 0.00 N ATOM 78 CA THR A 6 1.445 1.717 -1.289 1.00 0.00 C ATOM 79 C THR A 6 2.136 2.250 -0.038 1.00 0.00 C ATOM 80 O THR A 6 2.980 3.120 -0.101 1.00 0.00 O ATOM 81 CB THR A 6 0.459 2.746 -1.834 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.487 2.096 -2.672 1.00 0.00 O ATOM 83 CG2 THR A 6 1.214 3.800 -2.637 1.00 0.00 C ATOM 0 H THR A 6 -0.398 0.748 -0.859 1.00 0.00 H new ATOM 0 HA THR A 6 2.223 1.473 -2.012 1.00 0.00 H new ATOM 0 HB THR A 6 -0.060 3.227 -1.005 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.020 2.768 -3.146 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.509 4.535 -3.026 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.939 4.298 -1.993 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.734 3.322 -3.467 1.00 0.00 H new ATOM 91 N GLY A 7 1.779 1.727 1.104 1.00 0.00 N ATOM 92 CA GLY A 7 2.411 2.197 2.362 1.00 0.00 C ATOM 93 C GLY A 7 3.068 1.014 3.070 1.00 0.00 C ATOM 94 O GLY A 7 3.786 1.175 4.038 1.00 0.00 O ATOM 0 H GLY A 7 1.077 0.995 1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.154 2.964 2.144 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.663 2.653 3.010 1.00 0.00 H new ATOM 98 N HIS A 8 2.829 -0.178 2.596 1.00 0.00 N ATOM 99 CA HIS A 8 3.440 -1.376 3.242 1.00 0.00 C ATOM 100 C HIS A 8 4.799 -1.684 2.606 1.00 0.00 C ATOM 101 O HIS A 8 5.658 -2.288 3.218 1.00 0.00 O ATOM 102 CB HIS A 8 2.455 -2.514 2.978 1.00 0.00 C ATOM 103 CG HIS A 8 3.107 -3.829 3.304 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.207 -4.462 2.778 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.624 -4.670 4.294 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.405 -5.676 3.430 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.424 -5.751 4.332 1.00 0.00 N flip ATOM 0 H HIS A 8 2.237 -0.375 1.789 1.00 0.00 H new ATOM 0 HA HIS A 8 3.614 -1.227 4.308 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.559 -2.381 3.584 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.140 -2.501 1.935 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.763 -4.490 4.920 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.184 -6.401 3.246 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.296 -6.534 4.973 1.00 0.00 H new ATOM 115 N PHE A 9 4.999 -1.274 1.384 1.00 0.00 N ATOM 116 CA PHE A 9 6.303 -1.544 0.711 1.00 0.00 C ATOM 117 C PHE A 9 7.328 -0.476 1.096 1.00 0.00 C ATOM 118 O PHE A 9 8.343 -0.762 1.700 1.00 0.00 O ATOM 119 CB PHE A 9 5.997 -1.480 -0.786 1.00 0.00 C ATOM 120 CG PHE A 9 5.499 -2.825 -1.255 1.00 0.00 C ATOM 121 CD1 PHE A 9 4.323 -3.363 -0.718 1.00 0.00 C ATOM 122 CD2 PHE A 9 6.212 -3.535 -2.229 1.00 0.00 C ATOM 123 CE1 PHE A 9 3.862 -4.610 -1.153 1.00 0.00 C ATOM 124 CE2 PHE A 9 5.749 -4.783 -2.665 1.00 0.00 C ATOM 125 CZ PHE A 9 4.574 -5.321 -2.127 1.00 0.00 C ATOM 0 H PHE A 9 4.317 -0.764 0.822 1.00 0.00 H new ATOM 0 HA PHE A 9 6.725 -2.507 1.000 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.247 -0.714 -0.982 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.893 -1.199 -1.340 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.772 -2.815 0.032 1.00 0.00 H new ATOM 0 HD2 PHE A 9 7.119 -3.120 -2.644 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.956 -5.025 -0.737 1.00 0.00 H new ATOM 0 HE2 PHE A 9 6.299 -5.330 -3.416 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.217 -6.283 -2.463 1.00 0.00 H new ATOM 135 N MET A 10 7.061 0.752 0.760 1.00 0.00 N ATOM 136 CA MET A 10 8.002 1.846 1.110 1.00 0.00 C ATOM 137 C MET A 10 7.410 2.665 2.251 1.00 0.00 C ATOM 138 O MET A 10 8.118 3.339 2.973 1.00 0.00 O ATOM 139 CB MET A 10 8.117 2.690 -0.159 1.00 0.00 C ATOM 140 CG MET A 10 6.720 3.012 -0.693 1.00 0.00 C ATOM 141 SD MET A 10 6.819 4.410 -1.838 1.00 0.00 S ATOM 142 CE MET A 10 6.702 5.726 -0.600 1.00 0.00 C ATOM 0 H MET A 10 6.225 1.046 0.254 1.00 0.00 H new ATOM 0 HA MET A 10 8.976 1.483 1.437 1.00 0.00 H new ATOM 0 HB2 MET A 10 8.657 3.613 0.054 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.690 2.152 -0.914 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.303 2.142 -1.200 1.00 0.00 H new ATOM 0 HG3 MET A 10 6.050 3.251 0.133 1.00 0.00 H new ATOM 0 HE1 MET A 10 7.201 6.621 -0.972 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.653 5.950 -0.405 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.181 5.401 0.323 1.00 0.00 H new HETATM 152 N NH2 A 11 6.122 2.627 2.441 1.00 0.00 N TER 155 NH2 A 11