USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 72 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 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 3 HIS : no HD1:sc= -0.0919 X(o=-0.092,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.0496 X(o=-0.05,f=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.139 12.047 3.930 1.00 32.12 N ATOM 2 CA GLY A 1 -0.781 10.962 3.035 1.00 12.43 C ATOM 3 C GLY A 1 -0.563 9.653 3.767 1.00 3.01 C ATOM 4 O GLY A 1 0.021 9.631 4.850 1.00 74.53 O ATOM 0 H1 GLY A 1 -1.277 12.919 3.380 1.00 32.12 H new ATOM 0 H2 GLY A 1 -2.020 11.809 4.429 1.00 32.12 H new ATOM 0 H3 GLY A 1 -0.377 12.191 4.623 1.00 32.12 H new ATOM 0 HA2 GLY A 1 -1.569 10.833 2.293 1.00 12.43 H new ATOM 0 HA3 GLY A 1 0.127 11.227 2.493 1.00 12.43 H new ATOM 10 N ASN A 2 -1.035 8.560 3.177 1.00 12.12 N ATOM 11 CA ASN A 2 -0.890 7.241 3.782 1.00 13.31 C ATOM 12 C ASN A 2 0.187 6.430 3.067 1.00 52.02 C ATOM 13 O ASN A 2 0.800 6.900 2.109 1.00 13.44 O ATOM 14 CB ASN A 2 -2.221 6.489 3.741 1.00 21.03 C ATOM 15 CG ASN A 2 -3.055 6.720 4.987 1.00 50.21 C ATOM 16 OD1 ASN A 2 -3.479 7.842 5.264 1.00 4.11 O ATOM 17 ND2 ASN A 2 -3.292 5.656 5.745 1.00 4.33 N ATOM 0 H ASN A 2 -1.521 8.561 2.280 1.00 12.12 H new ATOM 0 HA ASN A 2 -0.589 7.376 4.821 1.00 13.31 H new ATOM 0 HB2 ASN A 2 -2.787 6.805 2.865 1.00 21.03 H new ATOM 0 HB3 ASN A 2 -2.029 5.422 3.628 1.00 21.03 H new ATOM 0 HD21 ASN A 2 -3.846 5.749 6.596 1.00 4.33 H new ATOM 0 HD22 ASN A 2 -2.920 4.745 5.476 1.00 4.33 H new ATOM 24 N HIS A 3 0.413 5.209 3.542 1.00 14.04 N ATOM 25 CA HIS A 3 1.414 4.331 2.947 1.00 42.12 C ATOM 26 C HIS A 3 0.858 3.630 1.711 1.00 51.43 C ATOM 27 O HIS A 3 -0.226 3.962 1.232 1.00 45.53 O ATOM 28 CB HIS A 3 1.885 3.293 3.966 1.00 71.11 C ATOM 29 CG HIS A 3 3.382 3.187 4.069 1.00 24.23 C ATOM 30 ND1 HIS A 3 4.143 4.095 4.787 1.00 50.51 N ATOM 31 CD2 HIS A 3 4.232 2.267 3.533 1.00 71.30 C ATOM 32 CE1 HIS A 3 5.408 3.718 4.675 1.00 0.23 C ATOM 33 NE2 HIS A 3 5.511 2.617 3.925 1.00 2.14 N ATOM 0 H HIS A 3 -0.083 4.806 4.337 1.00 14.04 H new ATOM 0 HA HIS A 3 2.263 4.944 2.645 1.00 42.12 H new ATOM 0 HB2 HIS A 3 1.479 3.547 4.945 1.00 71.11 H new ATOM 0 HB3 HIS A 3 1.478 2.319 3.695 1.00 71.11 H new ATOM 0 HD2 HIS A 3 3.958 1.423 2.917 1.00 71.30 H new ATOM 0 HE1 HIS A 3 6.243 4.231 5.129 1.00 0.23 H new ATOM 0 HE2 HIS A 3 6.373 2.126 3.686 1.00 2.14 H new ATOM 41 N TRP A 4 1.609 2.660 1.200 1.00 13.45 N ATOM 42 CA TRP A 4 1.190 1.914 0.019 1.00 51.12 C ATOM 43 C TRP A 4 0.842 0.474 0.380 1.00 24.33 C ATOM 44 O TRP A 4 -0.183 -0.053 -0.053 1.00 42.33 O ATOM 45 CB TRP A 4 2.295 1.933 -1.039 1.00 12.22 C ATOM 46 CG TRP A 4 3.629 1.494 -0.515 1.00 24.23 C ATOM 47 CD1 TRP A 4 4.558 2.273 0.112 1.00 41.21 C ATOM 48 CD2 TRP A 4 4.180 0.175 -0.573 1.00 15.30 C ATOM 49 NE1 TRP A 4 5.656 1.517 0.448 1.00 51.01 N ATOM 50 CE2 TRP A 4 5.449 0.226 0.039 1.00 64.00 C ATOM 51 CE3 TRP A 4 3.727 -1.046 -1.081 1.00 61.11 C ATOM 52 CZ2 TRP A 4 6.265 -0.896 0.154 1.00 4.44 C ATOM 53 CZ3 TRP A 4 4.539 -2.158 -0.966 1.00 24.02 C ATOM 54 CH2 TRP A 4 5.795 -2.077 -0.353 1.00 55.34 C ATOM 0 H TRP A 4 2.509 2.373 1.584 1.00 13.45 H new ATOM 0 HA TRP A 4 0.299 2.394 -0.386 1.00 51.12 H new ATOM 0 HB2 TRP A 4 2.007 1.285 -1.866 1.00 12.22 H new ATOM 0 HB3 TRP A 4 2.385 2.942 -1.441 1.00 12.22 H new ATOM 0 HD1 TRP A 4 4.447 3.328 0.314 1.00 41.21 H new ATOM 0 HE1 TRP A 4 6.490 1.861 0.924 1.00 51.01 H new ATOM 0 HE3 TRP A 4 2.759 -1.119 -1.555 1.00 61.11 H new ATOM 0 HZ2 TRP A 4 7.234 -0.837 0.626 1.00 4.44 H new ATOM 0 HZ3 TRP A 4 4.199 -3.106 -1.356 1.00 24.02 H new ATOM 0 HH2 TRP A 4 6.406 -2.965 -0.279 1.00 55.34 H new ATOM 65 N ALA A 5 1.698 -0.155 1.178 1.00 62.21 N ATOM 66 CA ALA A 5 1.478 -1.533 1.599 1.00 73.41 C ATOM 67 C ALA A 5 0.092 -1.706 2.212 1.00 43.50 C ATOM 68 O ALA A 5 -0.494 -2.786 2.154 1.00 21.30 O ATOM 69 CB ALA A 5 2.551 -1.960 2.589 1.00 72.32 C ATOM 0 H ALA A 5 2.550 0.268 1.546 1.00 62.21 H new ATOM 0 HA ALA A 5 1.538 -2.170 0.716 1.00 73.41 H new ATOM 0 HB1 ALA A 5 2.374 -2.991 2.895 1.00 72.32 H new ATOM 0 HB2 ALA A 5 3.531 -1.884 2.118 1.00 72.32 H new ATOM 0 HB3 ALA A 5 2.518 -1.311 3.464 1.00 72.32 H new ATOM 75 N VAL A 6 -0.427 -0.632 2.800 1.00 20.30 N ATOM 76 CA VAL A 6 -1.747 -0.663 3.424 1.00 43.12 C ATOM 77 C VAL A 6 -2.792 -1.221 2.467 1.00 42.54 C ATOM 78 O VAL A 6 -3.772 -1.832 2.890 1.00 21.01 O ATOM 79 CB VAL A 6 -2.181 0.738 3.885 1.00 44.14 C ATOM 80 CG1 VAL A 6 -1.230 1.273 4.946 1.00 30.51 C ATOM 81 CG2 VAL A 6 -2.259 1.689 2.700 1.00 44.12 C ATOM 0 H VAL A 6 0.046 0.270 2.858 1.00 20.30 H new ATOM 0 HA VAL A 6 -1.673 -1.315 4.294 1.00 43.12 H new ATOM 0 HB VAL A 6 -3.174 0.662 4.328 1.00 44.14 H new ATOM 0 HG11 VAL A 6 -1.555 2.265 5.259 1.00 30.51 H new ATOM 0 HG12 VAL A 6 -1.230 0.603 5.806 1.00 30.51 H new ATOM 0 HG13 VAL A 6 -0.223 1.334 4.534 1.00 30.51 H new ATOM 0 HG21 VAL A 6 -2.568 2.676 3.045 1.00 44.12 H new ATOM 0 HG22 VAL A 6 -1.280 1.760 2.226 1.00 44.12 H new ATOM 0 HG23 VAL A 6 -2.985 1.313 1.979 1.00 44.12 H new ATOM 91 N GLY A 7 -2.578 -1.006 1.173 1.00 33.54 N ATOM 92 CA GLY A 7 -3.512 -1.492 0.175 1.00 35.15 C ATOM 93 C GLY A 7 -2.860 -2.434 -0.819 1.00 22.43 C ATOM 94 O GLY A 7 -3.508 -3.342 -1.341 1.00 74.13 O ATOM 0 H GLY A 7 -1.774 -0.503 0.798 1.00 33.54 H new ATOM 0 HA2 GLY A 7 -4.335 -2.006 0.672 1.00 35.15 H new ATOM 0 HA3 GLY A 7 -3.941 -0.645 -0.360 1.00 35.15 H new ATOM 98 N HIS A 8 -1.575 -2.219 -1.081 1.00 12.44 N ATOM 99 CA HIS A 8 -0.836 -3.055 -2.020 1.00 62.41 C ATOM 100 C HIS A 8 -0.460 -4.388 -1.380 1.00 62.15 C ATOM 101 O HIS A 8 -0.162 -5.361 -2.074 1.00 12.32 O ATOM 102 CB HIS A 8 0.422 -2.331 -2.499 1.00 21.24 C ATOM 103 CG HIS A 8 0.428 -2.034 -3.973 1.00 44.55 C ATOM 104 ND1 HIS A 8 1.541 -2.247 -4.769 1.00 3.42 N ATOM 105 CD2 HIS A 8 -0.561 -1.539 -4.768 1.00 35.02 C ATOM 106 CE1 HIS A 8 1.212 -1.886 -6.001 1.00 72.11 C ATOM 107 NE2 HIS A 8 -0.048 -1.451 -6.049 1.00 64.13 N ATOM 0 H HIS A 8 -1.024 -1.473 -0.656 1.00 12.44 H new ATOM 0 HA HIS A 8 -1.479 -3.253 -2.877 1.00 62.41 H new ATOM 0 HB2 HIS A 8 0.523 -1.395 -1.949 1.00 21.24 H new ATOM 0 HB3 HIS A 8 1.294 -2.939 -2.257 1.00 21.24 H new ATOM 0 HD2 HIS A 8 -1.558 -1.266 -4.456 1.00 35.02 H new ATOM 0 HE1 HIS A 8 1.875 -1.937 -6.852 1.00 72.11 H new ATOM 0 HE2 HIS A 8 -0.541 -1.116 -6.877 1.00 64.13 H new ATOM 115 N LEU A 9 -0.472 -4.425 -0.052 1.00 2.20 N ATOM 116 CA LEU A 9 -0.131 -5.638 0.683 1.00 4.11 C ATOM 117 C LEU A 9 -1.281 -6.067 1.590 1.00 42.41 C ATOM 118 O LEU A 9 -1.988 -7.031 1.299 1.00 51.53 O ATOM 119 CB LEU A 9 1.133 -5.416 1.514 1.00 43.32 C ATOM 120 CG LEU A 9 2.461 -5.635 0.788 1.00 24.12 C ATOM 121 CD1 LEU A 9 3.631 -5.331 1.710 1.00 4.54 C ATOM 122 CD2 LEU A 9 2.552 -7.060 0.261 1.00 10.42 C ATOM 0 H LEU A 9 -0.714 -3.629 0.538 1.00 2.20 H new ATOM 0 HA LEU A 9 0.052 -6.432 -0.041 1.00 4.11 H new ATOM 0 HB2 LEU A 9 1.116 -4.396 1.899 1.00 43.32 H new ATOM 0 HB3 LEU A 9 1.099 -6.083 2.376 1.00 43.32 H new ATOM 0 HG LEU A 9 2.506 -4.951 -0.060 1.00 24.12 H new ATOM 0 HD11 LEU A 9 4.567 -5.493 1.175 1.00 4.54 H new ATOM 0 HD12 LEU A 9 3.575 -4.293 2.038 1.00 4.54 H new ATOM 0 HD13 LEU A 9 3.591 -5.989 2.578 1.00 4.54 H new ATOM 0 HD21 LEU A 9 3.503 -7.198 -0.253 1.00 10.42 H new ATOM 0 HD22 LEU A 9 2.484 -7.761 1.093 1.00 10.42 H new ATOM 0 HD23 LEU A 9 1.734 -7.243 -0.435 1.00 10.42 H new ATOM 134 N MET A 10 -1.462 -5.342 2.690 1.00 55.12 N ATOM 135 CA MET A 10 -2.528 -5.646 3.637 1.00 63.14 C ATOM 136 C MET A 10 -3.806 -4.897 3.275 1.00 32.43 C ATOM 137 O MET A 10 -3.936 -4.365 2.172 1.00 14.24 O ATOM 138 CB MET A 10 -2.095 -5.282 5.058 1.00 41.04 C ATOM 139 CG MET A 10 -1.962 -3.786 5.289 1.00 3.32 C ATOM 140 SD MET A 10 -0.864 -3.389 6.663 1.00 20.43 S ATOM 141 CE MET A 10 0.732 -3.477 5.856 1.00 61.34 C ATOM 0 H MET A 10 -0.885 -4.541 2.947 1.00 55.12 H new ATOM 0 HA MET A 10 -2.729 -6.716 3.589 1.00 63.14 H new ATOM 0 HB2 MET A 10 -2.819 -5.687 5.765 1.00 41.04 H new ATOM 0 HB3 MET A 10 -1.139 -5.761 5.271 1.00 41.04 H new ATOM 0 HG2 MET A 10 -1.586 -3.314 4.381 1.00 3.32 H new ATOM 0 HG3 MET A 10 -2.948 -3.363 5.483 1.00 3.32 H new ATOM 0 HE1 MET A 10 1.518 -3.255 6.578 1.00 61.34 H new ATOM 0 HE2 MET A 10 0.882 -4.479 5.454 1.00 61.34 H new ATOM 0 HE3 MET A 10 0.770 -2.751 5.044 1.00 61.34 H new TER 151 MET A 10