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 -160:sc= -1.51! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -0.554 F(o=-1.9!,f=-0.55) USER MOD Single : A 10 MET CE :methyl -105:sc= -1.34 (180deg=-2.37!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.867 -0.118 -5.161 1.00 0.00 N ATOM 2 CA GLY A 1 -7.860 -1.437 -4.466 1.00 0.00 C ATOM 3 C GLY A 1 -7.267 -1.275 -3.065 1.00 0.00 C ATOM 4 O GLY A 1 -7.877 -0.698 -2.186 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.270 -0.229 -6.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.442 0.557 -4.618 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.893 0.239 -5.237 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.875 -1.830 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.276 -2.158 -5.038 1.00 0.00 H new ATOM 10 N ASN A 2 -6.077 -1.766 -2.853 1.00 0.00 N ATOM 11 CA ASN A 2 -5.442 -1.628 -1.522 1.00 0.00 C ATOM 12 C ASN A 2 -4.329 -0.594 -1.592 1.00 0.00 C ATOM 13 O ASN A 2 -3.161 -0.920 -1.673 1.00 0.00 O ATOM 14 CB ASN A 2 -4.873 -3.002 -1.168 1.00 0.00 C ATOM 15 CG ASN A 2 -5.957 -3.844 -0.500 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.690 -4.552 -1.161 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.090 -3.795 0.796 1.00 0.00 N ATOM 0 H ASN A 2 -5.519 -2.258 -3.550 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.156 -1.298 -0.768 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.512 -3.501 -2.067 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.019 -2.893 -0.500 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.810 -4.352 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.474 -3.200 1.350 1.00 0.00 H new ATOM 24 N LEU A 3 -4.684 0.648 -1.499 1.00 0.00 N ATOM 25 CA LEU A 3 -3.643 1.719 -1.488 1.00 0.00 C ATOM 26 C LEU A 3 -2.655 1.291 -0.422 1.00 0.00 C ATOM 27 O LEU A 3 -1.466 1.530 -0.483 1.00 0.00 O ATOM 28 CB LEU A 3 -4.372 3.005 -1.090 1.00 0.00 C ATOM 29 CG LEU A 3 -4.772 3.775 -2.349 1.00 0.00 C ATOM 30 CD1 LEU A 3 -6.237 3.489 -2.680 1.00 0.00 C ATOM 31 CD2 LEU A 3 -4.588 5.276 -2.108 1.00 0.00 C ATOM 0 H LEU A 3 -5.647 0.976 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.127 1.877 -2.435 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.257 2.766 -0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.728 3.622 -0.463 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.144 3.459 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.521 4.038 -3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -6.369 2.421 -2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.866 3.804 -1.848 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.873 5.826 -3.005 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.216 5.590 -1.275 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.544 5.481 -1.873 1.00 0.00 H new ATOM 43 N TRP A 4 -3.194 0.575 0.517 1.00 0.00 N ATOM 44 CA TRP A 4 -2.422 -0.024 1.609 1.00 0.00 C ATOM 45 C TRP A 4 -1.037 -0.411 1.133 1.00 0.00 C ATOM 46 O TRP A 4 -0.029 0.151 1.510 1.00 0.00 O ATOM 47 CB TRP A 4 -3.217 -1.299 1.822 1.00 0.00 C ATOM 48 CG TRP A 4 -3.917 -1.262 3.091 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.487 -1.749 4.246 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.203 -0.721 3.301 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.465 -1.511 5.205 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.560 -0.866 4.647 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.066 -0.115 2.418 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.788 -0.402 5.117 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.310 0.362 2.861 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.672 0.219 4.217 1.00 0.00 C ATOM 0 H TRP A 4 -4.193 0.377 0.564 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.293 0.624 2.476 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.933 -1.427 1.010 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.548 -2.159 1.795 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.542 -2.244 4.413 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.388 -1.775 6.187 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.786 -0.006 1.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.056 -0.518 6.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.987 0.837 2.166 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.627 0.586 4.563 1.00 0.00 H new ATOM 67 N ALA A 5 -1.019 -1.401 0.300 1.00 0.00 N ATOM 68 CA ALA A 5 0.238 -1.923 -0.258 1.00 0.00 C ATOM 69 C ALA A 5 1.150 -0.785 -0.725 1.00 0.00 C ATOM 70 O ALA A 5 2.352 -0.942 -0.817 1.00 0.00 O ATOM 71 CB ALA A 5 -0.252 -2.759 -1.432 1.00 0.00 C ATOM 0 H ALA A 5 -1.856 -1.884 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 5 0.835 -2.487 0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.601 -3.209 -1.939 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.914 -3.545 -1.068 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.795 -2.122 -2.131 1.00 0.00 H new ATOM 77 N THR A 6 0.597 0.360 -1.003 1.00 0.00 N ATOM 78 CA THR A 6 1.434 1.501 -1.443 1.00 0.00 C ATOM 79 C THR A 6 2.179 2.065 -0.237 1.00 0.00 C ATOM 80 O THR A 6 3.060 2.890 -0.365 1.00 0.00 O ATOM 81 CB THR A 6 0.440 2.523 -1.984 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.624 1.845 -2.639 1.00 0.00 O ATOM 83 CG2 THR A 6 1.145 3.444 -2.974 1.00 0.00 C ATOM 0 H THR A 6 -0.403 0.553 -0.943 1.00 0.00 H new ATOM 0 HA THR A 6 2.178 1.225 -2.191 1.00 0.00 H new ATOM 0 HB THR A 6 0.041 3.115 -1.160 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.081 2.463 -3.246 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.434 4.175 -3.361 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.961 3.963 -2.471 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.544 2.854 -3.799 1.00 0.00 H new ATOM 91 N GLY A 7 1.824 1.620 0.937 1.00 0.00 N ATOM 92 CA GLY A 7 2.505 2.124 2.155 1.00 0.00 C ATOM 93 C GLY A 7 3.109 0.949 2.925 1.00 0.00 C ATOM 94 O GLY A 7 3.871 1.128 3.853 1.00 0.00 O ATOM 0 H GLY A 7 1.092 0.929 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.286 2.833 1.881 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.796 2.660 2.786 1.00 0.00 H new ATOM 98 N HIS A 8 2.773 -0.253 2.544 1.00 0.00 N ATOM 99 CA HIS A 8 3.328 -1.442 3.254 1.00 0.00 C ATOM 100 C HIS A 8 4.745 -1.739 2.759 1.00 0.00 C ATOM 101 O HIS A 8 5.553 -2.310 3.465 1.00 0.00 O ATOM 102 CB HIS A 8 2.382 -2.590 2.898 1.00 0.00 C ATOM 103 CG HIS A 8 3.025 -3.902 3.259 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.059 -4.604 2.690 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.605 -4.659 4.341 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.278 -5.777 3.407 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.376 -5.761 4.390 1.00 0.00 N flip ATOM 0 H HIS A 8 2.139 -0.464 1.773 1.00 0.00 H new ATOM 0 HA HIS A 8 3.395 -1.288 4.331 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.438 -2.476 3.432 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.150 -2.567 1.833 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.804 -4.410 5.022 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.019 -6.537 3.210 1.00 0.00 H new ATOM 0 HE2 HIS A 8 3.282 -6.494 5.093 1.00 0.00 H new ATOM 115 N PHE A 9 5.054 -1.356 1.551 1.00 0.00 N ATOM 116 CA PHE A 9 6.420 -1.617 1.013 1.00 0.00 C ATOM 117 C PHE A 9 7.439 -0.700 1.691 1.00 0.00 C ATOM 118 O PHE A 9 8.549 -1.098 1.987 1.00 0.00 O ATOM 119 CB PHE A 9 6.324 -1.299 -0.480 1.00 0.00 C ATOM 120 CG PHE A 9 5.580 -2.408 -1.185 1.00 0.00 C ATOM 121 CD1 PHE A 9 5.892 -3.745 -0.908 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.578 -2.101 -2.113 1.00 0.00 C ATOM 123 CE1 PHE A 9 5.204 -4.774 -1.561 1.00 0.00 C ATOM 124 CE2 PHE A 9 3.889 -3.130 -2.766 1.00 0.00 C ATOM 125 CZ PHE A 9 4.202 -4.467 -2.490 1.00 0.00 C ATOM 0 H PHE A 9 4.421 -0.874 0.913 1.00 0.00 H new ATOM 0 HA PHE A 9 6.746 -2.642 1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.809 -0.350 -0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.322 -1.189 -0.904 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.664 -3.982 -0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.336 -1.070 -2.325 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.446 -5.805 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.116 -2.893 -3.482 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.671 -5.261 -2.994 1.00 0.00 H new ATOM 135 N MET A 10 7.066 0.521 1.952 1.00 0.00 N ATOM 136 CA MET A 10 8.001 1.463 2.623 1.00 0.00 C ATOM 137 C MET A 10 7.553 1.663 4.065 1.00 0.00 C ATOM 138 O MET A 10 8.335 2.021 4.923 1.00 0.00 O ATOM 139 CB MET A 10 7.890 2.768 1.834 1.00 0.00 C ATOM 140 CG MET A 10 9.279 3.386 1.670 1.00 0.00 C ATOM 141 SD MET A 10 10.348 2.237 0.767 1.00 0.00 S ATOM 142 CE MET A 10 11.393 1.753 2.164 1.00 0.00 C ATOM 0 H MET A 10 6.149 0.908 1.728 1.00 0.00 H new ATOM 0 HA MET A 10 9.029 1.100 2.644 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.448 2.577 0.856 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.230 3.464 2.352 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.207 4.331 1.132 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.708 3.607 2.647 1.00 0.00 H new ATOM 0 HE1 MET A 10 12.365 2.238 2.077 1.00 0.00 H new ATOM 0 HE2 MET A 10 10.918 2.058 3.096 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.526 0.671 2.161 1.00 0.00 H new HETATM 152 N NH2 A 11 6.303 1.442 4.365 1.00 0.00 N TER 155 NH2 A 11