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+ -128:sc= 0.0247 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 THR OG1 : rot -160:sc= -1.2! USER MOD Single : A 8 HIS :FLIP no HD1:sc= -2.12! C(o=-4.6!,f=-2.1!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.698 0.392 -4.759 1.00 0.00 N ATOM 2 CA GLY A 1 -7.910 -0.846 -4.498 1.00 0.00 C ATOM 3 C GLY A 1 -7.324 -0.793 -3.086 1.00 0.00 C ATOM 4 O GLY A 1 -7.937 -0.282 -2.169 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.647 0.135 -5.098 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.781 0.942 -3.880 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.216 0.964 -5.481 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.547 -1.724 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.109 -0.941 -5.232 1.00 0.00 H new ATOM 10 N ASN A 2 -6.137 -1.302 -2.907 1.00 0.00 N ATOM 11 CA ASN A 2 -5.506 -1.269 -1.567 1.00 0.00 C ATOM 12 C ASN A 2 -4.390 -0.238 -1.556 1.00 0.00 C ATOM 13 O ASN A 2 -3.223 -0.561 -1.662 1.00 0.00 O ATOM 14 CB ASN A 2 -4.944 -2.667 -1.316 1.00 0.00 C ATOM 15 CG ASN A 2 -6.032 -3.552 -0.710 1.00 0.00 C ATOM 16 OD1 ASN A 2 -6.775 -4.200 -1.422 1.00 0.00 O ATOM 17 ND2 ASN A 2 -6.157 -3.605 0.586 1.00 0.00 N ATOM 0 H ASN A 2 -5.577 -1.741 -3.638 1.00 0.00 H new ATOM 0 HA ASN A 2 -6.222 -0.995 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.587 -3.100 -2.250 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -4.089 -2.611 -0.643 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -6.879 -4.191 1.005 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -5.533 -3.061 1.181 1.00 0.00 H new ATOM 24 N LEU A 3 -4.740 0.994 -1.366 1.00 0.00 N ATOM 25 CA LEU A 3 -3.698 2.059 -1.271 1.00 0.00 C ATOM 26 C LEU A 3 -2.699 1.538 -0.260 1.00 0.00 C ATOM 27 O LEU A 3 -1.508 1.768 -0.318 1.00 0.00 O ATOM 28 CB LEU A 3 -4.429 3.295 -0.747 1.00 0.00 C ATOM 29 CG LEU A 3 -5.137 4.006 -1.903 1.00 0.00 C ATOM 30 CD1 LEU A 3 -4.106 4.742 -2.759 1.00 0.00 C ATOM 31 CD2 LEU A 3 -5.875 2.977 -2.766 1.00 0.00 C ATOM 0 H LEU A 3 -5.702 1.318 -1.271 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.190 2.304 -2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.155 3.005 0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.721 3.973 -0.270 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.854 4.722 -1.501 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.611 5.248 -3.582 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.583 5.477 -2.147 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.388 4.026 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.378 3.486 -3.588 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.160 2.259 -3.167 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.613 2.454 -2.157 1.00 0.00 H new ATOM 43 N TRP A 4 -3.234 0.757 0.626 1.00 0.00 N ATOM 44 CA TRP A 4 -2.458 0.066 1.659 1.00 0.00 C ATOM 45 C TRP A 4 -1.084 -0.300 1.135 1.00 0.00 C ATOM 46 O TRP A 4 -0.065 0.222 1.538 1.00 0.00 O ATOM 47 CB TRP A 4 -3.268 -1.211 1.783 1.00 0.00 C ATOM 48 CG TRP A 4 -3.956 -1.262 3.057 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.521 -1.836 4.170 1.00 0.00 C ATOM 50 CD2 TRP A 4 -5.234 -0.725 3.318 1.00 0.00 C ATOM 51 NE1 TRP A 4 -4.489 -1.658 5.152 1.00 0.00 N ATOM 52 CE2 TRP A 4 -5.581 -0.964 4.653 1.00 0.00 C ATOM 53 CE3 TRP A 4 -6.097 -0.047 2.490 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -6.801 -0.521 5.167 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -7.333 0.409 2.978 1.00 0.00 C ATOM 56 CH2 TRP A 4 -7.686 0.171 4.323 1.00 0.00 C ATOM 0 H TRP A 4 -4.235 0.566 0.669 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.310 0.642 2.572 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.993 -1.268 0.971 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.611 -2.075 1.685 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.580 -2.351 4.292 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.407 -1.993 6.112 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.824 0.136 1.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -7.061 -0.707 6.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.011 0.940 2.326 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -8.635 0.520 4.703 1.00 0.00 H new ATOM 67 N ALA A 5 -1.088 -1.227 0.232 1.00 0.00 N ATOM 68 CA ALA A 5 0.156 -1.720 -0.379 1.00 0.00 C ATOM 69 C ALA A 5 1.067 -0.561 -0.790 1.00 0.00 C ATOM 70 O ALA A 5 2.265 -0.718 -0.920 1.00 0.00 O ATOM 71 CB ALA A 5 -0.359 -2.480 -1.594 1.00 0.00 C ATOM 0 H ALA A 5 -1.934 -1.676 -0.117 1.00 0.00 H new ATOM 0 HA ALA A 5 0.762 -2.331 0.291 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.483 -2.902 -2.143 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.019 -3.284 -1.268 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.910 -1.799 -2.243 1.00 0.00 H new ATOM 77 N THR A 6 0.515 0.604 -0.979 1.00 0.00 N ATOM 78 CA THR A 6 1.349 1.767 -1.362 1.00 0.00 C ATOM 79 C THR A 6 2.110 2.260 -0.136 1.00 0.00 C ATOM 80 O THR A 6 2.987 3.097 -0.227 1.00 0.00 O ATOM 81 CB THR A 6 0.350 2.821 -1.831 1.00 0.00 C ATOM 82 OG1 THR A 6 -0.719 2.187 -2.517 1.00 0.00 O ATOM 83 CG2 THR A 6 1.048 3.804 -2.765 1.00 0.00 C ATOM 0 H THR A 6 -0.482 0.798 -0.883 1.00 0.00 H new ATOM 0 HA THR A 6 2.083 1.533 -2.133 1.00 0.00 H new ATOM 0 HB THR A 6 -0.043 3.360 -0.969 1.00 0.00 H new ATOM 0 HG1 THR A 6 -1.180 2.842 -3.081 1.00 0.00 H new ATOM 0 HG21 THR A 6 0.334 4.557 -3.100 1.00 0.00 H new ATOM 0 HG22 THR A 6 1.867 4.291 -2.235 1.00 0.00 H new ATOM 0 HG23 THR A 6 1.442 3.268 -3.628 1.00 0.00 H new ATOM 91 N GLY A 7 1.776 1.744 1.013 1.00 0.00 N ATOM 92 CA GLY A 7 2.474 2.177 2.250 1.00 0.00 C ATOM 93 C GLY A 7 3.076 0.958 2.950 1.00 0.00 C ATOM 94 O GLY A 7 3.821 1.082 3.902 1.00 0.00 O ATOM 0 H GLY A 7 1.049 1.041 1.147 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.258 2.893 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.776 2.684 2.916 1.00 0.00 H new ATOM 98 N HIS A 8 2.758 -0.220 2.487 1.00 0.00 N ATOM 99 CA HIS A 8 3.311 -1.448 3.127 1.00 0.00 C ATOM 100 C HIS A 8 4.730 -1.717 2.617 1.00 0.00 C ATOM 101 O HIS A 8 5.533 -2.337 3.286 1.00 0.00 O ATOM 102 CB HIS A 8 2.368 -2.574 2.706 1.00 0.00 C ATOM 103 CG HIS A 8 2.985 -3.901 3.048 1.00 0.00 C ATOM 104 ND1 HIS A 8 4.180 -4.477 2.691 1.00 0.00 N flip ATOM 105 CD2 HIS A 8 2.351 -4.823 3.867 1.00 0.00 C flip ATOM 106 CE1 HIS A 8 4.287 -5.735 3.278 1.00 0.00 C flip ATOM 107 NE2 HIS A 8 3.159 -5.893 3.975 1.00 0.00 N flip ATOM 0 H HIS A 8 2.139 -0.386 1.693 1.00 0.00 H new ATOM 0 HA HIS A 8 3.375 -1.355 4.211 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.408 -2.467 3.211 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.173 -2.517 1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 8 1.384 -4.704 4.333 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.106 -6.433 3.189 1.00 0.00 H new ATOM 0 HE2 HIS A 8 2.937 -6.724 4.523 1.00 0.00 H new ATOM 115 N PHE A 9 5.044 -1.256 1.437 1.00 0.00 N ATOM 116 CA PHE A 9 6.410 -1.487 0.887 1.00 0.00 C ATOM 117 C PHE A 9 7.346 -0.350 1.301 1.00 0.00 C ATOM 118 O PHE A 9 8.520 -0.552 1.539 1.00 0.00 O ATOM 119 CB PHE A 9 6.227 -1.505 -0.631 1.00 0.00 C ATOM 120 CG PHE A 9 5.734 -2.866 -1.062 1.00 0.00 C ATOM 121 CD1 PHE A 9 6.520 -4.002 -0.828 1.00 0.00 C ATOM 122 CD2 PHE A 9 4.493 -2.993 -1.697 1.00 0.00 C ATOM 123 CE1 PHE A 9 6.062 -5.264 -1.228 1.00 0.00 C ATOM 124 CE2 PHE A 9 4.036 -4.254 -2.097 1.00 0.00 C ATOM 125 CZ PHE A 9 4.820 -5.389 -1.862 1.00 0.00 C ATOM 0 H PHE A 9 4.415 -0.730 0.831 1.00 0.00 H new ATOM 0 HA PHE A 9 6.853 -2.412 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.515 -0.736 -0.931 1.00 0.00 H new ATOM 0 HB3 PHE A 9 7.171 -1.275 -1.125 1.00 0.00 H new ATOM 0 HD1 PHE A 9 7.478 -3.905 -0.340 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.888 -2.117 -1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.667 -6.140 -1.047 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.078 -4.351 -2.587 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.467 -6.362 -2.170 1.00 0.00 H new ATOM 135 N MET A 10 6.831 0.843 1.400 1.00 0.00 N ATOM 136 CA MET A 10 7.679 1.993 1.811 1.00 0.00 C ATOM 137 C MET A 10 7.329 2.382 3.243 1.00 0.00 C ATOM 138 O MET A 10 8.116 2.990 3.940 1.00 0.00 O ATOM 139 CB MET A 10 7.324 3.120 0.842 1.00 0.00 C ATOM 140 CG MET A 10 8.604 3.678 0.216 1.00 0.00 C ATOM 141 SD MET A 10 9.132 2.600 -1.139 1.00 0.00 S ATOM 142 CE MET A 10 10.915 2.785 -0.893 1.00 0.00 C ATOM 0 H MET A 10 5.855 1.071 1.213 1.00 0.00 H new ATOM 0 HA MET A 10 8.745 1.767 1.781 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.658 2.748 0.063 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.789 3.911 1.368 1.00 0.00 H new ATOM 0 HG2 MET A 10 8.430 4.688 -0.155 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.390 3.746 0.968 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.448 2.192 -1.636 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.190 3.834 -1.000 1.00 0.00 H new ATOM 0 HE3 MET A 10 11.182 2.440 0.106 1.00 0.00 H new HETATM 152 N NH2 A 11 6.159 2.045 3.711 1.00 0.00 N TER 155 NH2 A 11