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 180:sc= 0 USER MOD Single : A 8 HIS : no HE2:sc= -11.7! C(o=-12!,f=-8.7!) USER MOD Single : A 10 MET CE :methyl 138:sc= -1.19 (180deg=-3.13!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.660 3.814 3.088 1.00 0.00 N ATOM 2 CA GLY A 1 8.853 2.472 3.709 1.00 0.00 C ATOM 3 C GLY A 1 8.028 1.433 2.949 1.00 0.00 C ATOM 4 O GLY A 1 8.548 0.667 2.163 1.00 0.00 O ATOM 0 H1 GLY A 1 9.221 4.520 3.606 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.970 3.785 2.096 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.654 4.074 3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.908 2.199 3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.550 2.497 4.756 1.00 0.00 H new ATOM 10 N ASN A 2 6.744 1.401 3.176 1.00 0.00 N ATOM 11 CA ASN A 2 5.885 0.412 2.467 1.00 0.00 C ATOM 12 C ASN A 2 4.987 1.119 1.455 1.00 0.00 C ATOM 13 O ASN A 2 4.128 1.905 1.805 1.00 0.00 O ATOM 14 CB ASN A 2 5.046 -0.248 3.561 1.00 0.00 C ATOM 15 CG ASN A 2 5.965 -1.017 4.513 1.00 0.00 C ATOM 16 OD1 ASN A 2 6.700 -1.888 4.093 1.00 0.00 O ATOM 17 ND2 ASN A 2 5.954 -0.732 5.787 1.00 0.00 N ATOM 0 H ASN A 2 6.252 2.018 3.823 1.00 0.00 H new ATOM 0 HA ASN A 2 6.474 -0.318 1.912 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.486 0.508 4.111 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.316 -0.925 3.116 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.562 -1.241 6.429 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.337 -0.001 6.141 1.00 0.00 H new ATOM 24 N LEU A 3 5.174 0.831 0.200 1.00 0.00 N ATOM 25 CA LEU A 3 4.332 1.463 -0.855 1.00 0.00 C ATOM 26 C LEU A 3 3.208 0.506 -1.194 1.00 0.00 C ATOM 27 O LEU A 3 2.099 0.900 -1.494 1.00 0.00 O ATOM 28 CB LEU A 3 5.257 1.656 -2.055 1.00 0.00 C ATOM 29 CG LEU A 3 6.629 2.091 -1.555 1.00 0.00 C ATOM 30 CD1 LEU A 3 7.580 2.272 -2.739 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.481 3.413 -0.801 1.00 0.00 C ATOM 0 H LEU A 3 5.879 0.180 -0.145 1.00 0.00 H new ATOM 0 HA LEU A 3 3.894 2.413 -0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.339 0.728 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.847 2.406 -2.731 1.00 0.00 H new ATOM 0 HG LEU A 3 7.039 1.330 -0.890 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.559 2.583 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.676 1.329 -3.276 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.184 3.034 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.457 3.736 -0.438 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.075 4.171 -1.471 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.806 3.276 0.044 1.00 0.00 H new ATOM 43 N TRP A 4 3.489 -0.761 -1.112 1.00 0.00 N ATOM 44 CA TRP A 4 2.440 -1.763 -1.388 1.00 0.00 C ATOM 45 C TRP A 4 1.581 -1.922 -0.147 1.00 0.00 C ATOM 46 O TRP A 4 0.634 -2.682 -0.119 1.00 0.00 O ATOM 47 CB TRP A 4 3.189 -3.046 -1.726 1.00 0.00 C ATOM 48 CG TRP A 4 3.723 -3.727 -0.501 1.00 0.00 C ATOM 49 CD1 TRP A 4 3.892 -3.161 0.712 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.165 -5.108 -0.370 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.408 -4.105 1.581 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.596 -5.323 0.959 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.232 -6.182 -1.272 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.077 -6.563 1.380 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.715 -7.433 -0.854 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.137 -7.623 0.470 1.00 0.00 C ATOM 0 H TRP A 4 4.402 -1.142 -0.865 1.00 0.00 H new ATOM 0 HA TRP A 4 1.776 -1.483 -2.206 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.522 -3.726 -2.256 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.013 -2.817 -2.401 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.662 -2.136 0.964 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.623 -3.924 2.561 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.910 -6.045 -2.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.401 -6.703 2.401 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.762 -8.253 -1.556 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.508 -8.587 0.786 1.00 0.00 H new ATOM 67 N ALA A 5 1.908 -1.191 0.883 1.00 0.00 N ATOM 68 CA ALA A 5 1.118 -1.282 2.114 1.00 0.00 C ATOM 69 C ALA A 5 -0.140 -0.433 1.931 1.00 0.00 C ATOM 70 O ALA A 5 -0.969 -0.317 2.811 1.00 0.00 O ATOM 71 CB ALA A 5 2.011 -0.705 3.213 1.00 0.00 C ATOM 0 H ALA A 5 2.691 -0.538 0.913 1.00 0.00 H new ATOM 0 HA ALA A 5 0.811 -2.299 2.360 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.484 -0.741 4.166 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.927 -1.292 3.283 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.260 0.329 2.974 1.00 0.00 H new ATOM 77 N THR A 6 -0.260 0.187 0.781 1.00 0.00 N ATOM 78 CA THR A 6 -1.439 1.054 0.501 1.00 0.00 C ATOM 79 C THR A 6 -2.164 0.565 -0.755 1.00 0.00 C ATOM 80 O THR A 6 -3.374 0.468 -0.795 1.00 0.00 O ATOM 81 CB THR A 6 -0.819 2.445 0.315 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.986 3.197 1.508 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.468 3.197 -0.853 1.00 0.00 C ATOM 0 H THR A 6 0.417 0.126 0.020 1.00 0.00 H new ATOM 0 HA THR A 6 -2.193 1.049 1.288 1.00 0.00 H new ATOM 0 HB THR A 6 0.240 2.318 0.091 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.589 4.086 1.393 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.005 4.178 -0.956 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.327 2.631 -1.774 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.534 3.317 -0.661 1.00 0.00 H new ATOM 91 N GLY A 7 -1.420 0.265 -1.780 1.00 0.00 N ATOM 92 CA GLY A 7 -2.041 -0.214 -3.048 1.00 0.00 C ATOM 93 C GLY A 7 -2.974 -1.384 -2.747 1.00 0.00 C ATOM 94 O GLY A 7 -3.838 -1.722 -3.532 1.00 0.00 O ATOM 0 H GLY A 7 -0.402 0.331 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.596 0.595 -3.522 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.267 -0.523 -3.750 1.00 0.00 H new ATOM 98 N HIS A 8 -2.813 -2.003 -1.611 1.00 0.00 N ATOM 99 CA HIS A 8 -3.697 -3.149 -1.256 1.00 0.00 C ATOM 100 C HIS A 8 -5.135 -2.670 -1.065 1.00 0.00 C ATOM 101 O HIS A 8 -6.070 -3.232 -1.599 1.00 0.00 O ATOM 102 CB HIS A 8 -3.101 -3.703 0.044 1.00 0.00 C ATOM 103 CG HIS A 8 -3.662 -3.000 1.238 1.00 0.00 C ATOM 104 ND1 HIS A 8 -4.969 -3.167 1.668 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.088 -2.125 2.103 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.132 -2.397 2.761 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.012 -1.738 3.070 1.00 0.00 N ATOM 0 H HIS A 8 -2.108 -1.765 -0.913 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.740 -3.912 -2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.309 -4.771 0.116 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.017 -3.589 0.028 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -5.676 -3.762 1.237 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.066 -1.780 2.049 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.054 -2.322 3.318 1.00 0.00 H new ATOM 115 N PHE A 9 -5.309 -1.630 -0.310 1.00 0.00 N ATOM 116 CA PHE A 9 -6.663 -1.086 -0.070 1.00 0.00 C ATOM 117 C PHE A 9 -7.136 -0.326 -1.292 1.00 0.00 C ATOM 118 O PHE A 9 -8.292 0.028 -1.411 1.00 0.00 O ATOM 119 CB PHE A 9 -6.455 -0.119 1.072 1.00 0.00 C ATOM 120 CG PHE A 9 -7.424 -0.417 2.191 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.691 -0.937 1.900 1.00 0.00 C ATOM 122 CD2 PHE A 9 -7.055 -0.173 3.520 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.589 -1.212 2.938 1.00 0.00 C ATOM 124 CE2 PHE A 9 -7.953 -0.448 4.557 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.220 -0.967 4.266 1.00 0.00 C ATOM 0 H PHE A 9 -4.556 -1.126 0.159 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.402 -1.858 0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.431 -0.193 1.439 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.596 0.904 0.722 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.975 -1.126 0.875 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -6.077 0.227 3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.566 -1.613 2.714 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.669 -0.260 5.582 1.00 0.00 H new ATOM 0 HZ PHE A 9 -9.913 -1.179 5.067 1.00 0.00 H new ATOM 135 N MET A 10 -6.253 -0.075 -2.206 1.00 0.00 N ATOM 136 CA MET A 10 -6.663 0.652 -3.414 1.00 0.00 C ATOM 137 C MET A 10 -6.794 -0.349 -4.528 1.00 0.00 C ATOM 138 O MET A 10 -6.741 -0.014 -5.694 1.00 0.00 O ATOM 139 CB MET A 10 -5.554 1.666 -3.697 1.00 0.00 C ATOM 140 CG MET A 10 -6.178 2.995 -4.130 1.00 0.00 C ATOM 141 SD MET A 10 -6.879 2.821 -5.790 1.00 0.00 S ATOM 142 CE MET A 10 -8.590 2.516 -5.285 1.00 0.00 C ATOM 0 H MET A 10 -5.270 -0.343 -2.165 1.00 0.00 H new ATOM 0 HA MET A 10 -7.616 1.169 -3.307 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.943 1.812 -2.806 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.893 1.290 -4.478 1.00 0.00 H new ATOM 0 HG2 MET A 10 -6.955 3.291 -3.425 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.424 3.782 -4.123 1.00 0.00 H new ATOM 0 HE1 MET A 10 -9.266 3.073 -5.934 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.808 1.451 -5.363 1.00 0.00 H new ATOM 0 HE3 MET A 10 -8.728 2.840 -4.254 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.957 -1.587 -4.194 1.00 0.00 N TER 155 NH2 A 11