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= -0.394! C(o=-0.39!,f=-6.4!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP+bothHN:sc= -9.47! C(o=-13!,f=-9.5!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.207 1.111 -0.182 1.00 0.00 N ATOM 2 CA GLY A 1 10.855 0.136 0.890 1.00 0.00 C ATOM 3 C GLY A 1 9.462 -0.437 0.623 1.00 0.00 C ATOM 4 O GLY A 1 9.148 -0.844 -0.479 1.00 0.00 O ATOM 0 H1 GLY A 1 12.154 1.500 0.000 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.202 0.630 -1.104 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.511 1.884 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.591 -0.668 0.921 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.878 0.626 1.863 1.00 0.00 H new ATOM 10 N ASN A 2 8.624 -0.475 1.622 1.00 0.00 N ATOM 11 CA ASN A 2 7.251 -1.024 1.425 1.00 0.00 C ATOM 12 C ASN A 2 6.310 0.057 0.895 1.00 0.00 C ATOM 13 O ASN A 2 5.830 0.895 1.633 1.00 0.00 O ATOM 14 CB ASN A 2 6.798 -1.489 2.808 1.00 0.00 C ATOM 15 CG ASN A 2 6.992 -0.358 3.821 1.00 0.00 C ATOM 16 OD1 ASN A 2 8.049 0.238 3.887 1.00 0.00 O ATOM 17 ND2 ASN A 2 6.011 -0.036 4.618 1.00 0.00 N ATOM 0 H ASN A 2 8.830 -0.150 2.567 1.00 0.00 H new ATOM 0 HA ASN A 2 7.243 -1.836 0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.750 -1.787 2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.370 -2.366 3.113 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.131 0.716 5.297 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.124 -0.536 4.563 1.00 0.00 H new ATOM 24 N LEU A 3 6.023 0.031 -0.375 1.00 0.00 N ATOM 25 CA LEU A 3 5.093 1.036 -0.950 1.00 0.00 C ATOM 26 C LEU A 3 3.732 0.368 -1.147 1.00 0.00 C ATOM 27 O LEU A 3 2.712 1.018 -1.253 1.00 0.00 O ATOM 28 CB LEU A 3 5.725 1.451 -2.292 1.00 0.00 C ATOM 29 CG LEU A 3 4.660 1.482 -3.395 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.626 2.564 -3.081 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.317 1.788 -4.740 1.00 0.00 C ATOM 0 H LEU A 3 6.395 -0.646 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 3 4.942 1.910 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.187 2.433 -2.196 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.516 0.751 -2.561 1.00 0.00 H new ATOM 0 HG LEU A 3 4.169 0.510 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.870 2.584 -3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.150 2.346 -2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.120 3.534 -3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.556 1.809 -5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.813 2.757 -4.691 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.052 1.016 -4.970 1.00 0.00 H new ATOM 43 N TRP A 4 3.718 -0.936 -1.185 1.00 0.00 N ATOM 44 CA TRP A 4 2.434 -1.659 -1.364 1.00 0.00 C ATOM 45 C TRP A 4 1.643 -1.641 -0.069 1.00 0.00 C ATOM 46 O TRP A 4 0.590 -2.238 0.039 1.00 0.00 O ATOM 47 CB TRP A 4 2.825 -3.078 -1.746 1.00 0.00 C ATOM 48 CG TRP A 4 3.457 -3.792 -0.597 1.00 0.00 C ATOM 49 CD1 TRP A 4 3.836 -3.236 0.573 1.00 0.00 C ATOM 50 CD2 TRP A 4 3.781 -5.202 -0.502 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.382 -4.220 1.379 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.370 -5.452 0.757 1.00 0.00 C ATOM 53 CE3 TRP A 4 3.621 -6.274 -1.389 1.00 0.00 C ATOM 54 CZ2 TRP A 4 4.788 -6.732 1.125 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.038 -7.565 -1.026 1.00 0.00 C ATOM 56 CH2 TRP A 4 4.621 -7.793 0.229 1.00 0.00 C ATOM 0 H TRP A 4 4.543 -1.530 -1.099 1.00 0.00 H new ATOM 0 HA TRP A 4 1.801 -1.202 -2.125 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.942 -3.625 -2.076 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.517 -3.053 -2.587 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.731 -2.194 0.837 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.748 -4.055 2.317 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.174 -6.107 -2.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.236 -6.902 2.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 3.909 -8.386 -1.716 1.00 0.00 H new ATOM 0 HH2 TRP A 4 4.941 -8.787 0.503 1.00 0.00 H new ATOM 67 N ALA A 5 2.134 -0.949 0.920 1.00 0.00 N ATOM 68 CA ALA A 5 1.401 -0.890 2.190 1.00 0.00 C ATOM 69 C ALA A 5 0.088 -0.137 1.956 1.00 0.00 C ATOM 70 O ALA A 5 -0.768 -0.068 2.813 1.00 0.00 O ATOM 71 CB ALA A 5 2.310 -0.118 3.147 1.00 0.00 C ATOM 0 H ALA A 5 3.010 -0.427 0.893 1.00 0.00 H new ATOM 0 HA ALA A 5 1.158 -1.873 2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.826 -0.034 4.120 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.256 -0.648 3.257 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.496 0.879 2.747 1.00 0.00 H new ATOM 77 N THR A 6 -0.057 0.442 0.785 1.00 0.00 N ATOM 78 CA THR A 6 -1.290 1.209 0.452 1.00 0.00 C ATOM 79 C THR A 6 -1.973 0.577 -0.761 1.00 0.00 C ATOM 80 O THR A 6 -3.179 0.444 -0.818 1.00 0.00 O ATOM 81 CB THR A 6 -0.763 2.619 0.139 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.018 3.473 1.244 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.427 3.199 -1.117 1.00 0.00 C ATOM 0 H THR A 6 0.639 0.412 0.040 1.00 0.00 H new ATOM 0 HA THR A 6 -2.035 1.220 1.248 1.00 0.00 H new ATOM 0 HB THR A 6 0.309 2.549 -0.045 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.681 4.372 1.047 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.032 4.196 -1.310 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.217 2.554 -1.970 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.505 3.259 -0.964 1.00 0.00 H new ATOM 91 N GLY A 7 -1.195 0.193 -1.728 1.00 0.00 N ATOM 92 CA GLY A 7 -1.768 -0.429 -2.955 1.00 0.00 C ATOM 93 C GLY A 7 -2.708 -1.567 -2.562 1.00 0.00 C ATOM 94 O GLY A 7 -3.536 -1.996 -3.341 1.00 0.00 O ATOM 0 H GLY A 7 -0.179 0.283 -1.724 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.309 0.319 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.968 -0.808 -3.590 1.00 0.00 H new ATOM 98 N HIS A 8 -2.591 -2.060 -1.361 1.00 0.00 N ATOM 99 CA HIS A 8 -3.485 -3.172 -0.929 1.00 0.00 C ATOM 100 C HIS A 8 -4.930 -2.677 -0.852 1.00 0.00 C ATOM 101 O HIS A 8 -5.838 -3.279 -1.391 1.00 0.00 O ATOM 102 CB HIS A 8 -2.951 -3.599 0.447 1.00 0.00 C ATOM 103 CG HIS A 8 -3.603 -2.837 1.556 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.204 -1.734 2.234 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -4.817 -3.212 2.111 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -4.144 -1.406 3.207 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -5.099 -2.333 3.089 1.00 0.00 N flip ATOM 0 H HIS A 8 -1.919 -1.744 -0.662 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.488 -4.011 -1.625 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.123 -4.666 0.589 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.873 -3.443 0.483 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -2.341 -1.219 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.424 -4.054 1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.109 -0.582 3.905 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.938 -2.369 3.669 1.00 0.00 H new ATOM 115 N PHE A 9 -5.139 -1.584 -0.187 1.00 0.00 N ATOM 116 CA PHE A 9 -6.505 -1.026 -0.060 1.00 0.00 C ATOM 117 C PHE A 9 -6.762 -0.028 -1.170 1.00 0.00 C ATOM 118 O PHE A 9 -7.878 0.389 -1.403 1.00 0.00 O ATOM 119 CB PHE A 9 -6.469 -0.295 1.262 1.00 0.00 C ATOM 120 CG PHE A 9 -7.607 -0.753 2.141 1.00 0.00 C ATOM 121 CD1 PHE A 9 -7.850 -2.122 2.317 1.00 0.00 C ATOM 122 CD2 PHE A 9 -8.421 0.189 2.781 1.00 0.00 C ATOM 123 CE1 PHE A 9 -8.907 -2.545 3.131 1.00 0.00 C ATOM 124 CE2 PHE A 9 -9.478 -0.235 3.594 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.720 -1.603 3.771 1.00 0.00 C ATOM 0 H PHE A 9 -4.410 -1.045 0.281 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.280 -1.790 -0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.518 -0.478 1.761 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.539 0.780 1.094 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.222 -2.850 1.825 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -8.233 1.244 2.647 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.095 -3.600 3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -10.107 0.493 4.085 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.534 -1.931 4.401 1.00 0.00 H new ATOM 135 N MET A 10 -5.737 0.357 -1.864 1.00 0.00 N ATOM 136 CA MET A 10 -5.935 1.320 -2.956 1.00 0.00 C ATOM 137 C MET A 10 -5.904 0.554 -4.249 1.00 0.00 C ATOM 138 O MET A 10 -5.666 1.102 -5.307 1.00 0.00 O ATOM 139 CB MET A 10 -4.777 2.314 -2.860 1.00 0.00 C ATOM 140 CG MET A 10 -5.302 3.661 -2.357 1.00 0.00 C ATOM 141 SD MET A 10 -4.594 4.017 -0.730 1.00 0.00 S ATOM 142 CE MET A 10 -4.173 5.750 -1.038 1.00 0.00 C ATOM 0 H MET A 10 -4.777 0.045 -1.719 1.00 0.00 H new ATOM 0 HA MET A 10 -6.883 1.855 -2.900 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.012 1.934 -2.183 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.307 2.436 -3.836 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.039 4.451 -3.060 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.390 3.639 -2.295 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.714 6.177 -0.146 1.00 0.00 H new ATOM 0 HE2 MET A 10 -3.474 5.812 -1.872 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.078 6.307 -1.282 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.135 -0.716 -4.190 1.00 0.00 N TER 155 NH2 A 11