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= -0.659 K(o=-0.66,f=-3.2!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 HIS :FLIP no HD1:sc= -7.68! C(o=-10!,f=-7.7!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.558 -0.222 4.576 1.00 0.00 N ATOM 2 CA GLY A 1 10.180 0.509 3.334 1.00 0.00 C ATOM 3 C GLY A 1 8.974 -0.173 2.685 1.00 0.00 C ATOM 4 O GLY A 1 9.067 -0.725 1.607 1.00 0.00 O ATOM 0 H1 GLY A 1 11.378 0.242 5.016 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.758 -0.215 5.240 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.803 -1.205 4.340 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.941 1.546 3.569 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.020 0.524 2.639 1.00 0.00 H new ATOM 10 N ASN A 2 7.841 -0.139 3.331 1.00 0.00 N ATOM 11 CA ASN A 2 6.630 -0.786 2.749 1.00 0.00 C ATOM 12 C ASN A 2 5.749 0.258 2.062 1.00 0.00 C ATOM 13 O ASN A 2 5.040 1.005 2.704 1.00 0.00 O ATOM 14 CB ASN A 2 5.894 -1.401 3.938 1.00 0.00 C ATOM 15 CG ASN A 2 6.891 -2.140 4.833 1.00 0.00 C ATOM 16 OD1 ASN A 2 7.979 -2.473 4.405 1.00 0.00 O ATOM 17 ND2 ASN A 2 6.563 -2.413 6.067 1.00 0.00 N ATOM 0 H ASN A 2 7.701 0.309 4.237 1.00 0.00 H new ATOM 0 HA ASN A 2 6.887 -1.532 1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.387 -0.622 4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.126 -2.090 3.586 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.220 -2.906 6.672 1.00 0.00 H new ATOM 0 HD22 ASN A 2 5.650 -2.133 6.426 1.00 0.00 H new ATOM 24 N LEU A 3 5.773 0.300 0.759 1.00 0.00 N ATOM 25 CA LEU A 3 4.921 1.276 0.032 1.00 0.00 C ATOM 26 C LEU A 3 3.679 0.545 -0.477 1.00 0.00 C ATOM 27 O LEU A 3 2.642 1.134 -0.707 1.00 0.00 O ATOM 28 CB LEU A 3 5.798 1.792 -1.124 1.00 0.00 C ATOM 29 CG LEU A 3 4.990 1.833 -2.424 1.00 0.00 C ATOM 30 CD1 LEU A 3 3.812 2.796 -2.265 1.00 0.00 C ATOM 31 CD2 LEU A 3 5.878 2.310 -3.573 1.00 0.00 C ATOM 0 H LEU A 3 6.347 -0.301 0.167 1.00 0.00 H new ATOM 0 HA LEU A 3 4.578 2.107 0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.173 2.788 -0.889 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.667 1.145 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 3 4.619 0.832 -2.644 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.238 2.824 -3.191 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.172 2.456 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.186 3.795 -2.040 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.297 2.337 -4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.254 3.309 -3.352 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.717 1.625 -3.693 1.00 0.00 H new ATOM 43 N TRP A 4 3.780 -0.746 -0.637 1.00 0.00 N ATOM 44 CA TRP A 4 2.612 -1.528 -1.116 1.00 0.00 C ATOM 45 C TRP A 4 1.625 -1.730 0.020 1.00 0.00 C ATOM 46 O TRP A 4 0.650 -2.442 -0.106 1.00 0.00 O ATOM 47 CB TRP A 4 3.188 -2.858 -1.583 1.00 0.00 C ATOM 48 CG TRP A 4 3.702 -3.663 -0.434 1.00 0.00 C ATOM 49 CD1 TRP A 4 3.807 -3.251 0.849 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.178 -5.031 -0.463 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.330 -4.286 1.608 1.00 0.00 N ATOM 52 CE2 TRP A 4 4.574 -5.406 0.839 1.00 0.00 C ATOM 53 CE3 TRP A 4 4.302 -5.968 -1.494 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.082 -6.678 1.109 1.00 0.00 C ATOM 55 CZ3 TRP A 4 4.810 -7.251 -1.233 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.201 -7.606 0.068 1.00 0.00 C ATOM 0 H TRP A 4 4.623 -1.291 -0.456 1.00 0.00 H new ATOM 0 HA TRP A 4 2.072 -1.024 -1.918 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.420 -3.424 -2.111 1.00 0.00 H new ATOM 0 HB3 TRP A 4 3.995 -2.677 -2.293 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.529 -2.276 1.221 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.512 -4.227 2.610 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.005 -5.703 -2.498 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.381 -6.944 2.112 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 4.900 -7.967 -2.036 1.00 0.00 H new ATOM 0 HH2 TRP A 4 5.593 -8.593 0.265 1.00 0.00 H new ATOM 67 N ALA A 5 1.867 -1.099 1.136 1.00 0.00 N ATOM 68 CA ALA A 5 0.942 -1.250 2.267 1.00 0.00 C ATOM 69 C ALA A 5 -0.324 -0.434 1.981 1.00 0.00 C ATOM 70 O ALA A 5 -1.220 -0.344 2.798 1.00 0.00 O ATOM 71 CB ALA A 5 1.691 -0.689 3.476 1.00 0.00 C ATOM 0 H ALA A 5 2.667 -0.489 1.303 1.00 0.00 H new ATOM 0 HA ALA A 5 0.639 -2.283 2.438 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.062 -0.768 4.362 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.609 -1.257 3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.938 0.358 3.298 1.00 0.00 H new ATOM 77 N THR A 6 -0.386 0.181 0.824 1.00 0.00 N ATOM 78 CA THR A 6 -1.570 1.009 0.462 1.00 0.00 C ATOM 79 C THR A 6 -2.221 0.468 -0.812 1.00 0.00 C ATOM 80 O THR A 6 -3.424 0.321 -0.903 1.00 0.00 O ATOM 81 CB THR A 6 -0.968 2.404 0.254 1.00 0.00 C ATOM 82 OG1 THR A 6 -1.326 3.240 1.346 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.450 3.041 -1.056 1.00 0.00 C ATOM 0 H THR A 6 0.342 0.141 0.111 1.00 0.00 H new ATOM 0 HA THR A 6 -2.359 1.009 1.214 1.00 0.00 H new ATOM 0 HB THR A 6 0.115 2.298 0.197 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.941 4.132 1.216 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.002 4.028 -1.167 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.156 2.412 -1.896 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.536 3.136 -1.037 1.00 0.00 H new ATOM 91 N GLY A 7 -1.421 0.183 -1.796 1.00 0.00 N ATOM 92 CA GLY A 7 -1.962 -0.341 -3.083 1.00 0.00 C ATOM 93 C GLY A 7 -2.906 -1.509 -2.805 1.00 0.00 C ATOM 94 O GLY A 7 -3.727 -1.866 -3.627 1.00 0.00 O ATOM 0 H GLY A 7 -0.407 0.290 -1.767 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.492 0.449 -3.615 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.145 -0.666 -3.727 1.00 0.00 H new ATOM 98 N HIS A 8 -2.798 -2.107 -1.653 1.00 0.00 N ATOM 99 CA HIS A 8 -3.694 -3.253 -1.323 1.00 0.00 C ATOM 100 C HIS A 8 -5.117 -2.759 -1.053 1.00 0.00 C ATOM 101 O HIS A 8 -6.081 -3.272 -1.587 1.00 0.00 O ATOM 102 CB HIS A 8 -3.065 -3.889 -0.077 1.00 0.00 C ATOM 103 CG HIS A 8 -3.569 -3.244 1.174 1.00 0.00 C ATOM 104 ND1 HIS A 8 -2.960 -2.402 2.044 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 -4.851 -3.441 1.660 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 -3.836 -2.063 3.072 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 -4.966 -2.719 2.790 1.00 0.00 N flip ATOM 0 H HIS A 8 -2.130 -1.854 -0.925 1.00 0.00 H new ATOM 0 HA HIS A 8 -3.780 -3.971 -2.138 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.292 -4.955 -0.056 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.980 -3.795 -0.126 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.616 -4.059 1.215 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.644 -1.413 3.913 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -5.811 -2.678 3.360 1.00 0.00 H new ATOM 115 N PHE A 9 -5.243 -1.764 -0.233 1.00 0.00 N ATOM 116 CA PHE A 9 -6.582 -1.209 0.084 1.00 0.00 C ATOM 117 C PHE A 9 -7.158 -0.545 -1.142 1.00 0.00 C ATOM 118 O PHE A 9 -8.348 -0.325 -1.249 1.00 0.00 O ATOM 119 CB PHE A 9 -6.301 -0.153 1.129 1.00 0.00 C ATOM 120 CG PHE A 9 -7.347 -0.202 2.218 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.675 0.131 1.923 1.00 0.00 C ATOM 122 CD2 PHE A 9 -6.991 -0.578 3.518 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.645 0.090 2.931 1.00 0.00 C ATOM 124 CE2 PHE A 9 -7.962 -0.621 4.525 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.290 -0.286 4.231 1.00 0.00 C ATOM 0 H PHE A 9 -4.465 -1.303 0.239 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.286 -1.971 0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.312 -0.311 1.558 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.294 0.834 0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -8.950 0.419 0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -5.967 -0.835 3.744 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -10.669 0.349 2.705 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -7.688 -0.912 5.528 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.040 -0.318 5.008 1.00 0.00 H new ATOM 135 N MET A 10 -6.323 -0.228 -2.077 1.00 0.00 N ATOM 136 CA MET A 10 -6.830 0.413 -3.291 1.00 0.00 C ATOM 137 C MET A 10 -6.919 -0.644 -4.355 1.00 0.00 C ATOM 138 O MET A 10 -6.923 -0.359 -5.536 1.00 0.00 O ATOM 139 CB MET A 10 -5.821 1.502 -3.651 1.00 0.00 C ATOM 140 CG MET A 10 -6.461 2.878 -3.450 1.00 0.00 C ATOM 141 SD MET A 10 -6.049 3.946 -4.853 1.00 0.00 S ATOM 142 CE MET A 10 -7.234 5.265 -4.490 1.00 0.00 C ATOM 0 H MET A 10 -5.316 -0.387 -2.048 1.00 0.00 H new ATOM 0 HA MET A 10 -7.817 0.860 -3.172 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.931 1.409 -3.028 1.00 0.00 H new ATOM 0 HB3 MET A 10 -5.499 1.387 -4.686 1.00 0.00 H new ATOM 0 HG2 MET A 10 -7.543 2.778 -3.361 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.104 3.325 -2.522 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.151 6.046 -5.246 1.00 0.00 H new ATOM 0 HE2 MET A 10 -8.245 4.858 -4.498 1.00 0.00 H new ATOM 0 HE3 MET A 10 -7.020 5.686 -3.508 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.978 -1.873 -3.962 1.00 0.00 N TER 155 NH2 A 11