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 Set 1.1: A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= -0.754 K(o=-0.75,f=-5.6!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -12.5! C(o=-12!,f=-8.8!) USER MOD Single : A 10 MET CE :methyl 140:sc= -0.404 (180deg=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.139 0.454 2.725 1.00 0.00 N ATOM 2 CA GLY A 1 10.343 1.386 1.876 1.00 0.00 C ATOM 3 C GLY A 1 9.090 0.671 1.367 1.00 0.00 C ATOM 4 O GLY A 1 8.832 0.619 0.181 1.00 0.00 O ATOM 0 H1 GLY A 1 11.991 0.941 3.071 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.564 0.145 3.535 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.418 -0.375 2.163 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.062 2.268 2.451 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.944 1.731 1.035 1.00 0.00 H new ATOM 10 N ASN A 2 8.308 0.120 2.254 1.00 0.00 N ATOM 11 CA ASN A 2 7.072 -0.590 1.819 1.00 0.00 C ATOM 12 C ASN A 2 6.066 0.401 1.234 1.00 0.00 C ATOM 13 O ASN A 2 5.420 1.141 1.950 1.00 0.00 O ATOM 14 CB ASN A 2 6.507 -1.228 3.088 1.00 0.00 C ATOM 15 CG ASN A 2 7.509 -2.241 3.643 1.00 0.00 C ATOM 16 OD1 ASN A 2 8.699 -1.993 3.656 1.00 0.00 O ATOM 17 ND2 ASN A 2 7.075 -3.382 4.105 1.00 0.00 N ATOM 0 H ASN A 2 8.471 0.131 3.261 1.00 0.00 H new ATOM 0 HA ASN A 2 7.280 -1.330 1.046 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.301 -0.459 3.833 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.560 -1.721 2.869 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.734 -4.066 4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.076 -3.590 4.094 1.00 0.00 H new ATOM 24 N LEU A 3 5.908 0.404 -0.059 1.00 0.00 N ATOM 25 CA LEU A 3 4.925 1.326 -0.684 1.00 0.00 C ATOM 26 C LEU A 3 3.648 0.535 -0.965 1.00 0.00 C ATOM 27 O LEU A 3 2.566 1.080 -1.058 1.00 0.00 O ATOM 28 CB LEU A 3 5.592 1.813 -1.981 1.00 0.00 C ATOM 29 CG LEU A 3 4.588 1.776 -3.137 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.424 2.720 -2.832 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.267 2.215 -4.433 1.00 0.00 C ATOM 0 H LEU A 3 6.418 -0.193 -0.710 1.00 0.00 H new ATOM 0 HA LEU A 3 4.656 2.176 -0.056 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.967 2.828 -1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.451 1.184 -2.215 1.00 0.00 H new ATOM 0 HG LEU A 3 4.216 0.758 -3.253 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.709 2.694 -3.655 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.931 2.404 -1.913 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.801 3.735 -2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.546 2.186 -5.250 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.645 3.231 -4.319 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.095 1.542 -4.656 1.00 0.00 H new ATOM 43 N TRP A 4 3.776 -0.758 -1.088 1.00 0.00 N ATOM 44 CA TRP A 4 2.583 -1.600 -1.350 1.00 0.00 C ATOM 45 C TRP A 4 1.762 -1.743 -0.080 1.00 0.00 C ATOM 46 O TRP A 4 0.766 -2.437 -0.044 1.00 0.00 O ATOM 47 CB TRP A 4 3.134 -2.944 -1.804 1.00 0.00 C ATOM 48 CG TRP A 4 3.772 -3.685 -0.674 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.053 -3.184 0.547 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.208 -5.067 -0.658 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.642 -4.177 1.313 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.759 -5.359 0.609 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.177 -6.084 -1.621 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.264 -6.624 0.912 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.683 -7.360 -1.325 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.227 -7.629 -0.059 1.00 0.00 C ATOM 0 H TRP A 4 4.658 -1.265 -1.018 1.00 0.00 H new ATOM 0 HA TRP A 4 1.924 -1.168 -2.103 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.328 -3.545 -2.226 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.865 -2.789 -2.598 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.852 -2.174 0.874 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.951 -4.051 2.277 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.761 -5.885 -2.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.680 -6.825 1.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.654 -8.137 -2.074 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.616 -8.611 0.164 1.00 0.00 H new ATOM 67 N ALA A 5 2.165 -1.076 0.966 1.00 0.00 N ATOM 68 CA ALA A 5 1.401 -1.165 2.217 1.00 0.00 C ATOM 69 C ALA A 5 0.070 -0.430 2.025 1.00 0.00 C ATOM 70 O ALA A 5 -0.777 -0.410 2.894 1.00 0.00 O ATOM 71 CB ALA A 5 2.263 -0.466 3.268 1.00 0.00 C ATOM 0 H ALA A 5 2.990 -0.477 0.998 1.00 0.00 H new ATOM 0 HA ALA A 5 1.179 -2.190 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.755 -0.493 4.232 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.223 -0.976 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.427 0.571 2.973 1.00 0.00 H new ATOM 77 N THR A 6 -0.098 0.189 0.878 1.00 0.00 N ATOM 78 CA THR A 6 -1.348 0.945 0.585 1.00 0.00 C ATOM 79 C THR A 6 -2.034 0.337 -0.639 1.00 0.00 C ATOM 80 O THR A 6 -3.243 0.247 -0.717 1.00 0.00 O ATOM 81 CB THR A 6 -0.842 2.366 0.300 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.013 3.168 1.459 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.595 3.002 -0.875 1.00 0.00 C ATOM 0 H THR A 6 0.591 0.199 0.126 1.00 0.00 H new ATOM 0 HA THR A 6 -2.082 0.924 1.390 1.00 0.00 H new ATOM 0 HB THR A 6 0.214 2.306 0.035 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.689 4.075 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.213 4.008 -1.051 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.450 2.397 -1.770 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.658 3.054 -0.640 1.00 0.00 H new ATOM 91 N GLY A 7 -1.255 -0.076 -1.596 1.00 0.00 N ATOM 92 CA GLY A 7 -1.829 -0.681 -2.833 1.00 0.00 C ATOM 93 C GLY A 7 -2.838 -1.763 -2.454 1.00 0.00 C ATOM 94 O GLY A 7 -3.683 -2.140 -3.241 1.00 0.00 O ATOM 0 H GLY A 7 -0.237 -0.021 -1.577 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.314 0.088 -3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.034 -1.109 -3.443 1.00 0.00 H new ATOM 98 N HIS A 8 -2.760 -2.264 -1.253 1.00 0.00 N ATOM 99 CA HIS A 8 -3.721 -3.321 -0.826 1.00 0.00 C ATOM 100 C HIS A 8 -5.140 -2.754 -0.804 1.00 0.00 C ATOM 101 O HIS A 8 -6.066 -3.328 -1.343 1.00 0.00 O ATOM 102 CB HIS A 8 -3.247 -3.728 0.577 1.00 0.00 C ATOM 103 CG HIS A 8 -3.882 -2.884 1.637 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.169 -3.100 2.099 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.403 -1.824 2.335 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.416 -2.175 3.045 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.367 -1.369 3.229 1.00 0.00 N ATOM 0 H HIS A 8 -2.075 -1.989 -0.550 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.747 -4.177 -1.500 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.487 -4.777 0.753 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.163 -3.635 0.637 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.419 -1.396 2.214 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.346 -2.095 3.588 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.290 -0.590 3.883 1.00 0.00 H new ATOM 115 N PHE A 9 -5.305 -1.626 -0.188 1.00 0.00 N ATOM 116 CA PHE A 9 -6.639 -0.987 -0.114 1.00 0.00 C ATOM 117 C PHE A 9 -6.850 -0.106 -1.327 1.00 0.00 C ATOM 118 O PHE A 9 -7.942 0.355 -1.596 1.00 0.00 O ATOM 119 CB PHE A 9 -6.547 -0.119 1.120 1.00 0.00 C ATOM 120 CG PHE A 9 -7.710 -0.396 2.041 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.185 -1.703 2.198 1.00 0.00 C ATOM 122 CD2 PHE A 9 -8.316 0.657 2.738 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.264 -1.959 3.053 1.00 0.00 C ATOM 124 CE2 PHE A 9 -9.395 0.402 3.592 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.869 -0.906 3.750 1.00 0.00 C ATOM 0 H PHE A 9 -4.558 -1.110 0.276 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.456 -1.707 -0.079 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.608 -0.312 1.640 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.543 0.933 0.834 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.719 -2.515 1.659 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.951 1.666 2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.629 -2.968 3.175 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.862 1.214 4.129 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.701 -1.103 4.410 1.00 0.00 H new ATOM 135 N MET A 10 -5.813 0.133 -2.067 1.00 0.00 N ATOM 136 CA MET A 10 -5.961 0.978 -3.257 1.00 0.00 C ATOM 137 C MET A 10 -5.996 0.073 -4.457 1.00 0.00 C ATOM 138 O MET A 10 -5.731 0.483 -5.569 1.00 0.00 O ATOM 139 CB MET A 10 -4.740 1.897 -3.277 1.00 0.00 C ATOM 140 CG MET A 10 -5.188 3.336 -3.547 1.00 0.00 C ATOM 141 SD MET A 10 -6.272 3.891 -2.208 1.00 0.00 S ATOM 142 CE MET A 10 -4.969 4.412 -1.064 1.00 0.00 C ATOM 0 H MET A 10 -4.873 -0.223 -1.894 1.00 0.00 H new ATOM 0 HA MET A 10 -6.872 1.577 -3.257 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.214 1.841 -2.324 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.040 1.572 -4.047 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.320 3.991 -3.622 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.712 3.392 -4.501 1.00 0.00 H new ATOM 0 HE1 MET A 10 -5.266 5.338 -0.571 1.00 0.00 H new ATOM 0 HE2 MET A 10 -4.811 3.636 -0.314 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.044 4.576 -1.617 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.313 -1.163 -4.259 1.00 0.00 N TER 155 NH2 A 11