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= -1.33! C(o=-1.3!,f=-6.1!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP+bothHN:sc= -7.07! C(o=-11!,f=-7.1!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.767 3.704 4.132 1.00 0.00 N ATOM 2 CA GLY A 1 8.251 3.941 2.753 1.00 0.00 C ATOM 3 C GLY A 1 7.292 2.813 2.364 1.00 0.00 C ATOM 4 O GLY A 1 7.705 1.756 1.931 1.00 0.00 O ATOM 0 H1 GLY A 1 9.418 4.471 4.395 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.971 3.680 4.801 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.272 2.795 4.162 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.738 4.901 2.706 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.080 3.988 2.046 1.00 0.00 H new ATOM 10 N ASN A 2 6.015 3.029 2.517 1.00 0.00 N ATOM 11 CA ASN A 2 5.030 1.967 2.157 1.00 0.00 C ATOM 12 C ASN A 2 4.384 2.280 0.807 1.00 0.00 C ATOM 13 O ASN A 2 3.531 3.137 0.696 1.00 0.00 O ATOM 14 CB ASN A 2 3.979 1.995 3.264 1.00 0.00 C ATOM 15 CG ASN A 2 4.661 2.162 4.625 1.00 0.00 C ATOM 16 OD1 ASN A 2 5.862 2.015 4.737 1.00 0.00 O ATOM 17 ND2 ASN A 2 3.940 2.465 5.670 1.00 0.00 N ATOM 0 H ASN A 2 5.610 3.894 2.875 1.00 0.00 H new ATOM 0 HA ASN A 2 5.502 0.988 2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.281 2.815 3.094 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.398 1.073 3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.385 2.578 6.581 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.932 2.588 5.576 1.00 0.00 H new ATOM 24 N LEU A 3 4.782 1.580 -0.213 1.00 0.00 N ATOM 25 CA LEU A 3 4.196 1.814 -1.566 1.00 0.00 C ATOM 26 C LEU A 3 3.284 0.644 -1.903 1.00 0.00 C ATOM 27 O LEU A 3 2.384 0.744 -2.713 1.00 0.00 O ATOM 28 CB LEU A 3 5.385 1.863 -2.534 1.00 0.00 C ATOM 29 CG LEU A 3 6.627 2.366 -1.797 1.00 0.00 C ATOM 30 CD1 LEU A 3 7.790 2.506 -2.780 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.314 3.727 -1.169 1.00 0.00 C ATOM 0 H LEU A 3 5.493 0.850 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 3 3.612 2.733 -1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.572 0.872 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.157 2.520 -3.373 1.00 0.00 H new ATOM 0 HG LEU A 3 6.906 1.656 -1.018 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.673 2.865 -2.251 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.005 1.537 -3.229 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.522 3.217 -3.562 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.194 4.095 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.039 4.434 -1.951 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.487 3.622 -0.467 1.00 0.00 H new ATOM 43 N TRP A 4 3.514 -0.464 -1.262 1.00 0.00 N ATOM 44 CA TRP A 4 2.675 -1.658 -1.502 1.00 0.00 C ATOM 45 C TRP A 4 1.780 -1.882 -0.297 1.00 0.00 C ATOM 46 O TRP A 4 0.855 -2.668 -0.324 1.00 0.00 O ATOM 47 CB TRP A 4 3.681 -2.797 -1.694 1.00 0.00 C ATOM 48 CG TRP A 4 3.948 -3.557 -0.426 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.023 -3.023 0.807 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.189 -4.985 -0.267 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.283 -4.028 1.721 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.397 -5.258 1.105 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.242 -6.057 -1.172 1.00 0.00 C ATOM 54 CZ2 TRP A 4 4.651 -6.551 1.563 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.498 -7.361 -0.717 1.00 0.00 C ATOM 56 CH2 TRP A 4 4.701 -7.607 0.650 1.00 0.00 C ATOM 0 H TRP A 4 4.257 -0.591 -0.575 1.00 0.00 H new ATOM 0 HA TRP A 4 2.016 -1.571 -2.366 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.305 -3.484 -2.452 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.618 -2.388 -2.072 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.900 -1.977 1.045 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.379 -3.879 2.725 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.085 -5.878 -2.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 4.808 -6.734 2.616 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.539 -8.178 -1.422 1.00 0.00 H new ATOM 0 HH2 TRP A 4 4.896 -8.612 0.995 1.00 0.00 H new ATOM 67 N ALA A 5 2.054 -1.183 0.767 1.00 0.00 N ATOM 68 CA ALA A 5 1.229 -1.344 1.970 1.00 0.00 C ATOM 69 C ALA A 5 -0.040 -0.513 1.794 1.00 0.00 C ATOM 70 O ALA A 5 -0.874 -0.428 2.673 1.00 0.00 O ATOM 71 CB ALA A 5 2.078 -0.804 3.120 1.00 0.00 C ATOM 0 H ALA A 5 2.816 -0.510 0.845 1.00 0.00 H new ATOM 0 HA ALA A 5 0.935 -2.377 2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.524 -0.892 4.054 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.002 -1.378 3.191 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.315 0.244 2.936 1.00 0.00 H new ATOM 77 N THR A 6 -0.167 0.127 0.655 1.00 0.00 N ATOM 78 CA THR A 6 -1.358 0.982 0.392 1.00 0.00 C ATOM 79 C THR A 6 -2.101 0.493 -0.855 1.00 0.00 C ATOM 80 O THR A 6 -3.315 0.469 -0.902 1.00 0.00 O ATOM 81 CB THR A 6 -0.765 2.382 0.188 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.715 3.056 1.437 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.610 3.197 -0.795 1.00 0.00 C ATOM 0 H THR A 6 0.511 0.090 -0.106 1.00 0.00 H new ATOM 0 HA THR A 6 -2.091 0.962 1.198 1.00 0.00 H new ATOM 0 HB THR A 6 0.239 2.277 -0.224 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.335 3.950 1.311 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.168 4.185 -0.922 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.641 2.687 -1.758 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.623 3.300 -0.406 1.00 0.00 H new ATOM 91 N GLY A 7 -1.374 0.113 -1.865 1.00 0.00 N ATOM 92 CA GLY A 7 -2.021 -0.367 -3.121 1.00 0.00 C ATOM 93 C GLY A 7 -3.015 -1.482 -2.795 1.00 0.00 C ATOM 94 O GLY A 7 -3.882 -1.801 -3.582 1.00 0.00 O ATOM 0 H GLY A 7 -0.354 0.113 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.534 0.458 -3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.264 -0.733 -3.815 1.00 0.00 H new ATOM 98 N HIS A 8 -2.897 -2.075 -1.641 1.00 0.00 N ATOM 99 CA HIS A 8 -3.840 -3.169 -1.269 1.00 0.00 C ATOM 100 C HIS A 8 -5.246 -2.611 -1.051 1.00 0.00 C ATOM 101 O HIS A 8 -6.219 -3.110 -1.582 1.00 0.00 O ATOM 102 CB HIS A 8 -3.253 -3.765 0.017 1.00 0.00 C ATOM 103 CG HIS A 8 -3.754 -3.049 1.229 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.185 -2.074 1.978 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -4.978 -3.321 1.816 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -4.027 -1.727 3.030 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -5.098 -2.513 2.885 1.00 0.00 N flip ATOM 0 H HIS A 8 -2.191 -1.851 -0.940 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.941 -3.925 -2.048 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.515 -4.821 0.083 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.165 -3.708 -0.017 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.273 -1.655 1.797 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.702 -4.047 1.478 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.853 -0.985 3.796 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.906 -2.502 3.507 1.00 0.00 H new ATOM 115 N PHE A 9 -5.353 -1.577 -0.278 1.00 0.00 N ATOM 116 CA PHE A 9 -6.673 -0.963 -0.011 1.00 0.00 C ATOM 117 C PHE A 9 -7.046 -0.033 -1.147 1.00 0.00 C ATOM 118 O PHE A 9 -8.168 0.422 -1.252 1.00 0.00 O ATOM 119 CB PHE A 9 -6.437 -0.152 1.242 1.00 0.00 C ATOM 120 CG PHE A 9 -7.458 -0.508 2.297 1.00 0.00 C ATOM 121 CD1 PHE A 9 -7.888 -1.833 2.438 1.00 0.00 C ATOM 122 CD2 PHE A 9 -7.976 0.488 3.133 1.00 0.00 C ATOM 123 CE1 PHE A 9 -8.835 -2.162 3.416 1.00 0.00 C ATOM 124 CE2 PHE A 9 -8.922 0.160 4.112 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.351 -1.165 4.253 1.00 0.00 C ATOM 0 H PHE A 9 -4.568 -1.123 0.189 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.473 -1.697 0.090 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.432 -0.339 1.621 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.498 0.912 1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.489 -2.602 1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.646 1.510 3.023 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.167 -3.184 3.525 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.320 0.929 4.758 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.081 -1.419 5.008 1.00 0.00 H new ATOM 135 N MET A 10 -6.118 0.249 -2.005 1.00 0.00 N ATOM 136 CA MET A 10 -6.432 1.140 -3.129 1.00 0.00 C ATOM 137 C MET A 10 -6.595 0.286 -4.355 1.00 0.00 C ATOM 138 O MET A 10 -6.462 0.745 -5.473 1.00 0.00 O ATOM 139 CB MET A 10 -5.245 2.096 -3.259 1.00 0.00 C ATOM 140 CG MET A 10 -5.759 3.520 -3.478 1.00 0.00 C ATOM 141 SD MET A 10 -4.411 4.697 -3.208 1.00 0.00 S ATOM 142 CE MET A 10 -4.667 5.681 -4.705 1.00 0.00 C ATOM 0 H MET A 10 -5.160 -0.100 -1.973 1.00 0.00 H new ATOM 0 HA MET A 10 -7.349 1.712 -2.988 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.630 2.054 -2.360 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.611 1.794 -4.093 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.150 3.625 -4.490 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.582 3.730 -2.795 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.929 6.482 -4.745 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.558 5.044 -5.582 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.669 6.111 -4.691 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.872 -0.962 -4.173 1.00 0.00 N TER 155 NH2 A 11