USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=2 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 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -1.02 F(o=-2.7!,f=-1) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.747 1.118 -4.685 1.00 0.00 N ATOM 2 CA GLY A 1 -7.364 1.628 -4.457 1.00 0.00 C ATOM 3 C GLY A 1 -6.892 1.218 -3.061 1.00 0.00 C ATOM 4 O GLY A 1 -7.492 1.571 -2.064 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.068 1.397 -5.634 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.751 0.081 -4.609 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.387 1.520 -3.971 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.688 1.228 -5.213 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.345 2.713 -4.555 1.00 0.00 H new ATOM 10 N ASN A 2 -5.815 0.488 -2.979 1.00 0.00 N ATOM 11 CA ASN A 2 -5.296 0.071 -1.656 1.00 0.00 C ATOM 12 C ASN A 2 -4.042 0.864 -1.328 1.00 0.00 C ATOM 13 O ASN A 2 -2.933 0.390 -1.473 1.00 0.00 O ATOM 14 CB ASN A 2 -4.972 -1.419 -1.764 1.00 0.00 C ATOM 15 CG ASN A 2 -6.227 -2.235 -1.462 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.997 -2.544 -2.351 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.466 -2.600 -0.234 1.00 0.00 N ATOM 0 H ASN A 2 -5.272 0.163 -3.779 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.023 0.252 -0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.606 -1.651 -2.764 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.178 -1.681 -1.065 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -7.300 -3.146 -0.017 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.819 -2.340 0.510 1.00 0.00 H new ATOM 24 N LEU A 3 -4.216 2.046 -0.828 1.00 0.00 N ATOM 25 CA LEU A 3 -3.034 2.860 -0.413 1.00 0.00 C ATOM 26 C LEU A 3 -2.215 1.935 0.465 1.00 0.00 C ATOM 27 O LEU A 3 -1.002 1.970 0.521 1.00 0.00 O ATOM 28 CB LEU A 3 -3.596 4.037 0.387 1.00 0.00 C ATOM 29 CG LEU A 3 -3.899 5.200 -0.559 1.00 0.00 C ATOM 30 CD1 LEU A 3 -5.405 5.268 -0.820 1.00 0.00 C ATOM 31 CD2 LEU A 3 -3.433 6.510 0.080 1.00 0.00 C ATOM 0 H LEU A 3 -5.123 2.491 -0.685 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.422 3.242 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.503 3.734 0.910 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.879 4.349 1.146 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.374 5.047 -1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.620 6.097 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.738 4.335 -1.274 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.931 5.421 0.122 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.648 7.340 -0.593 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.958 6.662 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.360 6.463 0.266 1.00 0.00 H new ATOM 43 N TRP A 4 -2.934 1.051 1.084 1.00 0.00 N ATOM 44 CA TRP A 4 -2.357 -0.001 1.924 1.00 0.00 C ATOM 45 C TRP A 4 -1.016 -0.441 1.374 1.00 0.00 C ATOM 46 O TRP A 4 0.031 -0.263 1.964 1.00 0.00 O ATOM 47 CB TRP A 4 -3.349 -1.120 1.668 1.00 0.00 C ATOM 48 CG TRP A 4 -4.111 -1.417 2.867 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.810 -2.314 3.796 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.331 -0.810 3.230 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.805 -2.280 4.766 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.780 -1.346 4.443 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.059 0.163 2.593 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.969 -0.904 5.025 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.260 0.628 3.152 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.716 0.094 4.375 1.00 0.00 C ATOM 0 H TRP A 4 -3.952 1.023 1.032 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.204 0.290 2.963 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.026 -0.835 0.863 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.819 -2.013 1.338 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.943 -2.958 3.799 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.817 -2.863 5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.707 0.573 1.658 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.310 -1.322 5.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.833 1.392 2.647 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.637 0.451 4.811 1.00 0.00 H new ATOM 67 N ALA A 5 -1.086 -1.045 0.233 1.00 0.00 N ATOM 68 CA ALA A 5 0.111 -1.567 -0.444 1.00 0.00 C ATOM 69 C ALA A 5 1.043 -0.430 -0.864 1.00 0.00 C ATOM 70 O ALA A 5 2.222 -0.630 -1.080 1.00 0.00 O ATOM 71 CB ALA A 5 -0.487 -2.271 -1.653 1.00 0.00 C ATOM 0 H ALA A 5 -1.957 -1.202 -0.274 1.00 0.00 H new ATOM 0 HA ALA A 5 0.723 -2.218 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.312 -2.710 -2.250 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.164 -3.057 -1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.038 -1.551 -2.258 1.00 0.00 H new ATOM 77 N THR A 6 0.531 0.762 -0.968 1.00 0.00 N ATOM 78 CA THR A 6 1.390 1.907 -1.356 1.00 0.00 C ATOM 79 C THR A 6 2.140 2.408 -0.125 1.00 0.00 C ATOM 80 O THR A 6 2.990 3.273 -0.206 1.00 0.00 O ATOM 81 CB THR A 6 0.416 2.967 -1.861 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.020 2.624 -3.169 1.00 0.00 O ATOM 83 CG2 THR A 6 1.109 4.328 -1.893 1.00 0.00 C ATOM 0 H THR A 6 -0.449 0.991 -0.800 1.00 0.00 H new ATOM 0 HA THR A 6 2.133 1.650 -2.111 1.00 0.00 H new ATOM 0 HB THR A 6 -0.444 3.017 -1.193 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.647 3.304 -3.494 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.411 5.083 -2.254 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.441 4.591 -0.889 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.970 4.282 -2.559 1.00 0.00 H new ATOM 91 N GLY A 7 1.827 1.865 1.021 1.00 0.00 N ATOM 92 CA GLY A 7 2.516 2.301 2.262 1.00 0.00 C ATOM 93 C GLY A 7 3.141 1.085 2.948 1.00 0.00 C ATOM 94 O GLY A 7 3.879 1.210 3.904 1.00 0.00 O ATOM 0 H GLY A 7 1.123 1.138 1.148 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.286 3.035 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.808 2.787 2.933 1.00 0.00 H new ATOM 98 N HIS A 8 2.850 -0.093 2.464 1.00 0.00 N ATOM 99 CA HIS A 8 3.427 -1.317 3.089 1.00 0.00 C ATOM 100 C HIS A 8 4.805 -1.615 2.491 1.00 0.00 C ATOM 101 O HIS A 8 5.662 -2.187 3.135 1.00 0.00 O ATOM 102 CB HIS A 8 2.441 -2.437 2.752 1.00 0.00 C ATOM 103 CG HIS A 8 3.056 -3.766 3.095 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.138 -4.438 2.580 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.545 -4.581 4.093 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.298 -5.648 3.246 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.313 -5.684 4.148 1.00 0.00 N flip ATOM 0 H HIS A 8 2.239 -0.260 1.665 1.00 0.00 H new ATOM 0 HA HIS A 8 3.565 -1.207 4.165 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.514 -2.299 3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.186 -2.405 1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.687 -4.369 4.713 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.056 -6.398 3.072 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.162 -6.454 4.799 1.00 0.00 H new ATOM 115 N PHE A 9 5.022 -1.232 1.264 1.00 0.00 N ATOM 116 CA PHE A 9 6.344 -1.492 0.624 1.00 0.00 C ATOM 117 C PHE A 9 7.249 -0.268 0.769 1.00 0.00 C ATOM 118 O PHE A 9 8.450 -0.384 0.916 1.00 0.00 O ATOM 119 CB PHE A 9 6.025 -1.753 -0.849 1.00 0.00 C ATOM 120 CG PHE A 9 5.582 -3.185 -1.022 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.397 -4.230 -0.572 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.354 -3.468 -1.631 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.985 -5.558 -0.732 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.941 -4.797 -1.791 1.00 0.00 C ATOM 125 CZ PHE A 9 4.758 -5.842 -1.341 1.00 0.00 C ATOM 0 H PHE A 9 4.342 -0.750 0.676 1.00 0.00 H new ATOM 0 HA PHE A 9 6.869 -2.331 1.082 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.241 -1.075 -1.188 1.00 0.00 H new ATOM 0 HB3 PHE A 9 6.904 -1.556 -1.463 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.344 -4.012 -0.101 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.725 -2.662 -1.978 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.615 -6.364 -0.385 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.993 -5.016 -2.261 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.441 -6.867 -1.464 1.00 0.00 H new ATOM 135 N MET A 10 6.679 0.904 0.741 1.00 0.00 N ATOM 136 CA MET A 10 7.496 2.137 0.890 1.00 0.00 C ATOM 137 C MET A 10 7.260 2.725 2.277 1.00 0.00 C ATOM 138 O MET A 10 8.073 3.466 2.792 1.00 0.00 O ATOM 139 CB MET A 10 6.990 3.088 -0.195 1.00 0.00 C ATOM 140 CG MET A 10 7.652 4.457 -0.025 1.00 0.00 C ATOM 141 SD MET A 10 7.340 5.465 -1.495 1.00 0.00 S ATOM 142 CE MET A 10 7.002 7.021 -0.636 1.00 0.00 C ATOM 0 H MET A 10 5.678 1.060 0.621 1.00 0.00 H new ATOM 0 HA MET A 10 8.565 1.953 0.787 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.216 2.683 -1.182 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.906 3.186 -0.131 1.00 0.00 H new ATOM 0 HG2 MET A 10 7.259 4.955 0.861 1.00 0.00 H new ATOM 0 HG3 MET A 10 8.725 4.338 0.126 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.780 7.799 -1.366 1.00 0.00 H new ATOM 0 HE2 MET A 10 6.147 6.892 0.028 1.00 0.00 H new ATOM 0 HE3 MET A 10 7.875 7.311 -0.051 1.00 0.00 H new HETATM 152 N NH2 A 11 6.159 2.415 2.904 1.00 0.00 N TER 155 NH2 A 11