USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=1 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 HD1:sc= -14! C(o=-14!,f=-10!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.957 4.296 3.540 1.00 0.00 N ATOM 2 CA GLY A 1 8.214 2.979 4.191 1.00 0.00 C ATOM 3 C GLY A 1 7.497 1.875 3.411 1.00 0.00 C ATOM 4 O GLY A 1 8.104 1.136 2.661 1.00 0.00 O ATOM 0 H1 GLY A 1 8.444 5.046 4.070 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.313 4.276 2.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.934 4.486 3.532 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.285 2.780 4.222 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.863 2.997 5.223 1.00 0.00 H new ATOM 10 N ASN A 2 6.209 1.756 3.583 1.00 0.00 N ATOM 11 CA ASN A 2 5.452 0.698 2.853 1.00 0.00 C ATOM 12 C ASN A 2 4.670 1.314 1.694 1.00 0.00 C ATOM 13 O ASN A 2 3.736 2.067 1.885 1.00 0.00 O ATOM 14 CB ASN A 2 4.495 0.098 3.885 1.00 0.00 C ATOM 15 CG ASN A 2 5.216 -0.069 5.226 1.00 0.00 C ATOM 16 OD1 ASN A 2 6.049 -0.939 5.377 1.00 0.00 O ATOM 17 ND2 ASN A 2 4.926 0.735 6.211 1.00 0.00 N ATOM 0 H ASN A 2 5.647 2.345 4.197 1.00 0.00 H new ATOM 0 HA ASN A 2 6.113 -0.058 2.428 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.626 0.744 4.007 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.128 -0.867 3.536 1.00 0.00 H new ATOM 0 HD21 ASN A 2 5.399 0.633 7.109 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.226 1.466 6.084 1.00 0.00 H new ATOM 24 N LEU A 3 5.045 0.985 0.492 1.00 0.00 N ATOM 25 CA LEU A 3 4.329 1.531 -0.696 1.00 0.00 C ATOM 26 C LEU A 3 3.331 0.492 -1.169 1.00 0.00 C ATOM 27 O LEU A 3 2.255 0.803 -1.640 1.00 0.00 O ATOM 28 CB LEU A 3 5.410 1.761 -1.754 1.00 0.00 C ATOM 29 CG LEU A 3 6.670 2.276 -1.069 1.00 0.00 C ATOM 30 CD1 LEU A 3 7.761 2.531 -2.112 1.00 0.00 C ATOM 31 CD2 LEU A 3 6.338 3.580 -0.338 1.00 0.00 C ATOM 0 H LEU A 3 5.821 0.358 0.278 1.00 0.00 H new ATOM 0 HA LEU A 3 3.788 2.453 -0.485 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.622 0.833 -2.284 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.064 2.480 -2.496 1.00 0.00 H new ATOM 0 HG LEU A 3 7.031 1.534 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.659 2.899 -1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.989 1.602 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.412 3.274 -2.829 1.00 0.00 H new ATOM 0 HD21 LEU A 3 7.233 3.958 0.156 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.980 4.318 -1.056 1.00 0.00 H new ATOM 0 HD23 LEU A 3 5.564 3.393 0.406 1.00 0.00 H new ATOM 43 N TRP A 4 3.677 -0.751 -1.012 1.00 0.00 N ATOM 44 CA TRP A 4 2.747 -1.828 -1.414 1.00 0.00 C ATOM 45 C TRP A 4 1.794 -2.104 -0.267 1.00 0.00 C ATOM 46 O TRP A 4 0.916 -2.939 -0.353 1.00 0.00 O ATOM 47 CB TRP A 4 3.634 -3.030 -1.716 1.00 0.00 C ATOM 48 CG TRP A 4 4.139 -3.694 -0.470 1.00 0.00 C ATOM 49 CD1 TRP A 4 4.118 -3.176 0.776 1.00 0.00 C ATOM 50 CD2 TRP A 4 4.746 -5.010 -0.352 1.00 0.00 C ATOM 51 NE1 TRP A 4 4.674 -4.091 1.653 1.00 0.00 N ATOM 52 CE2 TRP A 4 5.079 -5.238 1.002 1.00 0.00 C ATOM 53 CE3 TRP A 4 5.037 -6.015 -1.287 1.00 0.00 C ATOM 54 CZ2 TRP A 4 5.681 -6.427 1.416 1.00 0.00 C ATOM 55 CZ3 TRP A 4 5.643 -7.214 -0.876 1.00 0.00 C ATOM 56 CH2 TRP A 4 5.964 -7.419 0.473 1.00 0.00 C ATOM 0 H TRP A 4 4.566 -1.065 -0.622 1.00 0.00 H new ATOM 0 HA TRP A 4 2.138 -1.575 -2.282 1.00 0.00 H new ATOM 0 HB2 TRP A 4 3.073 -3.753 -2.308 1.00 0.00 H new ATOM 0 HB3 TRP A 4 4.481 -2.710 -2.323 1.00 0.00 H new ATOM 0 HD1 TRP A 4 3.730 -2.205 1.045 1.00 0.00 H new ATOM 0 HE1 TRP A 4 4.772 -3.936 2.656 1.00 0.00 H new ATOM 0 HE3 TRP A 4 4.794 -5.866 -2.329 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.926 -6.579 2.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.863 -7.982 -1.603 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.430 -8.343 0.783 1.00 0.00 H new ATOM 67 N ALA A 5 1.959 -1.389 0.810 1.00 0.00 N ATOM 68 CA ALA A 5 1.067 -1.587 1.955 1.00 0.00 C ATOM 69 C ALA A 5 -0.156 -0.697 1.756 1.00 0.00 C ATOM 70 O ALA A 5 -0.993 -0.557 2.624 1.00 0.00 O ATOM 71 CB ALA A 5 1.870 -1.139 3.176 1.00 0.00 C ATOM 0 H ALA A 5 2.679 -0.677 0.935 1.00 0.00 H new ATOM 0 HA ALA A 5 0.728 -2.617 2.070 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.264 -1.259 4.074 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.771 -1.747 3.262 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.149 -0.091 3.064 1.00 0.00 H new ATOM 77 N THR A 6 -0.232 -0.064 0.610 1.00 0.00 N ATOM 78 CA THR A 6 -1.369 0.854 0.322 1.00 0.00 C ATOM 79 C THR A 6 -2.136 0.383 -0.917 1.00 0.00 C ATOM 80 O THR A 6 -3.343 0.498 -0.998 1.00 0.00 O ATOM 81 CB THR A 6 -0.689 2.204 0.079 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.478 2.853 1.324 1.00 0.00 O ATOM 83 CG2 THR A 6 -1.553 3.092 -0.818 1.00 0.00 C ATOM 0 H THR A 6 0.453 -0.147 -0.142 1.00 0.00 H new ATOM 0 HA THR A 6 -2.103 0.898 1.126 1.00 0.00 H new ATOM 0 HB THR A 6 0.265 2.031 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 6 -0.041 3.717 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.051 4.046 -0.978 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.708 2.599 -1.777 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.517 3.265 -0.339 1.00 0.00 H new ATOM 91 N GLY A 7 -1.438 -0.141 -1.883 1.00 0.00 N ATOM 92 CA GLY A 7 -2.111 -0.616 -3.125 1.00 0.00 C ATOM 93 C GLY A 7 -3.209 -1.617 -2.767 1.00 0.00 C ATOM 94 O GLY A 7 -4.082 -1.906 -3.562 1.00 0.00 O ATOM 0 H GLY A 7 -0.425 -0.262 -1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.538 0.229 -3.664 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.383 -1.082 -3.789 1.00 0.00 H new ATOM 98 N HIS A 8 -3.174 -2.150 -1.579 1.00 0.00 N ATOM 99 CA HIS A 8 -4.219 -3.134 -1.172 1.00 0.00 C ATOM 100 C HIS A 8 -5.567 -2.436 -0.976 1.00 0.00 C ATOM 101 O HIS A 8 -6.582 -2.858 -1.492 1.00 0.00 O ATOM 102 CB HIS A 8 -3.692 -3.739 0.138 1.00 0.00 C ATOM 103 CG HIS A 8 -4.131 -2.942 1.322 1.00 0.00 C ATOM 104 ND1 HIS A 8 -5.353 -3.131 1.947 1.00 0.00 N ATOM 105 CD2 HIS A 8 -3.507 -1.951 2.004 1.00 0.00 C ATOM 106 CE1 HIS A 8 -5.419 -2.258 2.969 1.00 0.00 C ATOM 107 NE2 HIS A 8 -4.314 -1.510 3.048 1.00 0.00 N ATOM 0 H HIS A 8 -2.468 -1.948 -0.871 1.00 0.00 H new ATOM 0 HA HIS A 8 -4.392 -3.902 -1.926 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.048 -4.765 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.603 -3.781 0.109 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.527 -1.561 1.771 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -6.260 -2.172 3.641 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -4.108 -0.776 3.726 1.00 0.00 H new ATOM 115 N PHE A 9 -5.576 -1.376 -0.230 1.00 0.00 N ATOM 116 CA PHE A 9 -6.831 -0.635 0.021 1.00 0.00 C ATOM 117 C PHE A 9 -7.022 0.437 -1.033 1.00 0.00 C ATOM 118 O PHE A 9 -8.069 1.043 -1.138 1.00 0.00 O ATOM 119 CB PHE A 9 -6.583 0.022 1.360 1.00 0.00 C ATOM 120 CG PHE A 9 -7.661 -0.366 2.342 1.00 0.00 C ATOM 121 CD1 PHE A 9 -8.163 -1.673 2.351 1.00 0.00 C ATOM 122 CD2 PHE A 9 -8.158 0.581 3.246 1.00 0.00 C ATOM 123 CE1 PHE A 9 -9.162 -2.032 3.263 1.00 0.00 C ATOM 124 CE2 PHE A 9 -9.157 0.221 4.158 1.00 0.00 C ATOM 125 CZ PHE A 9 -9.659 -1.085 4.166 1.00 0.00 C ATOM 0 H PHE A 9 -4.751 -0.985 0.225 1.00 0.00 H new ATOM 0 HA PHE A 9 -7.714 -1.273 0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -5.607 -0.276 1.744 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -6.562 1.105 1.243 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -7.779 -2.404 1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -7.771 1.589 3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -9.550 -3.040 3.270 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -9.540 0.951 4.855 1.00 0.00 H new ATOM 0 HZ PHE A 9 -10.430 -1.363 4.869 1.00 0.00 H new ATOM 135 N MET A 10 -6.022 0.671 -1.823 1.00 0.00 N ATOM 136 CA MET A 10 -6.159 1.695 -2.868 1.00 0.00 C ATOM 137 C MET A 10 -6.348 0.984 -4.180 1.00 0.00 C ATOM 138 O MET A 10 -6.092 1.523 -5.238 1.00 0.00 O ATOM 139 CB MET A 10 -4.860 2.501 -2.844 1.00 0.00 C ATOM 140 CG MET A 10 -5.173 3.962 -2.517 1.00 0.00 C ATOM 141 SD MET A 10 -3.645 4.820 -2.062 1.00 0.00 S ATOM 142 CE MET A 10 -4.406 6.119 -1.059 1.00 0.00 C ATOM 0 H MET A 10 -5.120 0.196 -1.787 1.00 0.00 H new ATOM 0 HA MET A 10 -7.008 2.362 -2.717 1.00 0.00 H new ATOM 0 HB2 MET A 10 -4.177 2.089 -2.101 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.359 2.432 -3.810 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.633 4.448 -3.378 1.00 0.00 H new ATOM 0 HG3 MET A 10 -5.891 4.017 -1.699 1.00 0.00 H new ATOM 0 HE1 MET A 10 -3.631 6.778 -0.669 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.097 6.696 -1.674 1.00 0.00 H new ATOM 0 HE3 MET A 10 -4.949 5.667 -0.229 1.00 0.00 H new HETATM 152 N NH2 A 11 -6.790 -0.229 -4.135 1.00 0.00 N TER 155 NH2 A 11