USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 0 hydrogens (0 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 7 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.0175 X(o=-0.018,f=-0.19) USER MOD Single : A 14 GLN : amide:sc=-0.00189 X(o=-0.0019,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 58 N HIS A 7 0.934 10.484 0.124 1.00 0.00 N ATOM 59 CA HIS A 7 -0.289 9.807 0.649 1.00 0.00 C ATOM 60 C HIS A 7 -0.113 8.336 1.218 1.00 0.00 C ATOM 61 O HIS A 7 -0.743 7.309 0.837 1.00 0.00 O ATOM 62 CB HIS A 7 -1.416 9.909 -0.508 1.00 0.00 C ATOM 63 CG HIS A 7 -0.810 10.368 -1.839 1.00 0.00 C ATOM 64 ND1 HIS A 7 -0.196 9.229 -2.530 1.00 0.00 N ATOM 65 CD2 HIS A 7 -0.664 11.489 -2.634 1.00 0.00 C ATOM 66 CE1 HIS A 7 0.244 9.828 -3.652 1.00 0.00 C ATOM 67 NE2 HIS A 7 0.014 11.157 -3.803 1.00 0.00 N ATOM 0 HA HIS A 7 -0.588 10.333 1.556 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -1.894 8.938 -0.639 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -2.194 10.608 -0.200 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -1.023 12.477 -2.385 1.00 0.00 H new ATOM 0 HE1 HIS A 7 0.766 9.266 -4.412 1.00 0.00 H new ATOM 0 HE2 HIS A 7 0.274 11.763 -4.581 1.00 0.00 H new ATOM 68 N PRO A 8 0.833 8.445 2.189 1.00 0.00 N ATOM 69 CA PRO A 8 1.096 7.149 3.008 1.00 0.00 C ATOM 70 C PRO A 8 0.013 6.212 3.721 1.00 0.00 C ATOM 71 O PRO A 8 0.309 4.991 3.935 1.00 0.00 O ATOM 72 CB PRO A 8 2.252 7.626 3.972 1.00 0.00 C ATOM 73 CG PRO A 8 2.342 9.191 4.112 1.00 0.00 C ATOM 74 CD PRO A 8 1.725 9.549 2.725 1.00 0.00 C ATOM 0 HA PRO A 8 1.257 6.373 2.260 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.096 7.189 4.958 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.204 7.246 3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.765 9.580 4.951 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.363 9.552 4.233 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.147 10.469 2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.527 9.743 2.013 1.00 0.00 H new ATOM 75 N GLN A 9 -1.188 6.740 3.940 1.00 0.00 N ATOM 76 CA GLN A 9 -2.530 6.218 4.315 1.00 0.00 C ATOM 77 C GLN A 9 -3.326 5.375 3.216 1.00 0.00 C ATOM 78 O GLN A 9 -4.088 4.432 3.645 1.00 0.00 O ATOM 79 CB GLN A 9 -3.533 7.410 4.626 1.00 0.00 C ATOM 80 CG GLN A 9 -4.954 7.054 5.238 1.00 0.00 C ATOM 81 CD GLN A 9 -5.922 8.142 5.730 1.00 0.00 C ATOM 82 OE1 GLN A 9 -5.597 9.338 5.660 1.00 0.00 O ATOM 83 NE2 GLN A 9 -7.100 7.861 6.235 1.00 0.00 N ATOM 0 H GLN A 9 -1.267 7.752 3.840 1.00 0.00 H new ATOM 0 HA GLN A 9 -2.273 5.571 5.154 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.035 8.093 5.315 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -3.698 7.957 3.698 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -5.487 6.477 4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -4.775 6.387 6.081 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -7.404 6.890 6.310 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -7.711 8.613 6.553 1.00 0.00 H new ATOM 84 N SER A 10 -3.272 5.747 1.944 1.00 0.00 N ATOM 85 CA SER A 10 -3.888 5.249 0.678 1.00 0.00 C ATOM 86 C SER A 10 -3.260 3.878 0.155 1.00 0.00 C ATOM 87 O SER A 10 -4.051 2.989 -0.305 1.00 0.00 O ATOM 88 CB SER A 10 -3.942 6.229 -0.560 1.00 0.00 C ATOM 89 OG SER A 10 -4.912 5.929 -1.599 1.00 0.00 O ATOM 0 H SER A 10 -2.691 6.554 1.719 1.00 0.00 H new ATOM 0 HA SER A 10 -4.913 5.123 1.028 1.00 0.00 H new ATOM 0 HB2 SER A 10 -4.144 7.233 -0.188 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.953 6.252 -1.017 1.00 0.00 H new ATOM 0 HG SER A 10 -4.852 6.603 -2.307 1.00 0.00 H new ATOM 90 N TRP A 11 -1.942 3.757 0.168 1.00 0.00 N ATOM 91 CA TRP A 11 -0.980 2.652 -0.102 1.00 0.00 C ATOM 92 C TRP A 11 -1.236 1.542 1.015 1.00 0.00 C ATOM 93 O TRP A 11 -1.010 0.324 0.698 1.00 0.00 O ATOM 94 CB TRP A 11 0.500 3.087 0.193 1.00 0.00 C ATOM 95 CG TRP A 11 1.476 4.373 0.147 1.00 0.00 C ATOM 96 CD1 TRP A 11 1.229 5.482 -0.709 1.00 0.00 C ATOM 97 CD2 TRP A 11 2.639 4.662 0.849 1.00 0.00 C ATOM 98 NE1 TRP A 11 2.252 6.436 -0.647 1.00 0.00 N ATOM 99 CE2 TRP A 11 3.097 5.915 0.354 1.00 0.00 C ATOM 100 CE3 TRP A 11 3.346 4.015 1.908 1.00 0.00 C ATOM 101 CZ2 TRP A 11 4.254 6.549 0.886 1.00 0.00 C ATOM 102 CZ3 TRP A 11 4.542 4.634 2.379 1.00 0.00 C ATOM 103 CH2 TRP A 11 4.967 5.869 1.871 1.00 0.00 C ATOM 0 H TRP A 11 -1.404 4.588 0.415 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.112 2.339 -1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.611 2.772 1.231 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.056 2.376 -0.417 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.354 5.577 -1.334 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.359 7.293 -1.190 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.988 3.091 2.337 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 4.568 7.522 0.539 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.130 4.142 3.140 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.876 6.308 2.255 1.00 0.00 H new ATOM 104 N VAL A 12 -1.539 1.938 2.244 1.00 0.00 N ATOM 105 CA VAL A 12 -1.576 1.279 3.584 1.00 0.00 C ATOM 106 C VAL A 12 -2.649 0.112 3.355 1.00 0.00 C ATOM 107 O VAL A 12 -2.419 -1.037 3.855 1.00 0.00 O ATOM 108 CB VAL A 12 -2.147 2.013 4.877 1.00 0.00 C ATOM 109 CG1 VAL A 12 -3.354 1.315 5.587 1.00 0.00 C ATOM 110 CG2 VAL A 12 -1.164 2.266 6.057 1.00 0.00 C ATOM 0 H VAL A 12 -1.820 2.911 2.362 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.528 1.098 3.822 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.420 2.943 4.377 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.657 1.904 6.453 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.189 1.236 4.891 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.058 0.318 5.912 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.690 2.772 6.866 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.775 1.314 6.417 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.338 2.890 5.715 1.00 0.00 H new ATOM 111 N HIS A 13 -3.783 0.454 2.762 1.00 0.00 N ATOM 112 CA HIS A 13 -5.012 -0.256 2.319 1.00 0.00 C ATOM 113 C HIS A 13 -4.801 -1.364 1.188 1.00 0.00 C ATOM 114 O HIS A 13 -5.414 -2.475 1.314 1.00 0.00 O ATOM 115 CB HIS A 13 -6.117 0.855 1.881 1.00 0.00 C ATOM 116 CG HIS A 13 -7.384 0.139 1.382 1.00 0.00 C ATOM 117 ND1 HIS A 13 -7.835 -0.799 2.422 1.00 0.00 N ATOM 118 CD2 HIS A 13 -8.187 -0.027 0.272 1.00 0.00 C ATOM 119 CE1 HIS A 13 -8.823 -1.435 1.770 1.00 0.00 C ATOM 120 NE2 HIS A 13 -9.114 -1.040 0.504 1.00 0.00 N ATOM 0 H HIS A 13 -3.895 1.440 2.527 1.00 0.00 H new ATOM 0 HA HIS A 13 -5.362 -0.840 3.170 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.358 1.499 2.727 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.714 1.496 1.097 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -8.108 0.544 -0.641 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.371 -2.238 2.240 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -9.835 -1.397 -0.123 1.00 0.00 H new ATOM 121 N GLN A 14 -4.086 -1.031 0.124 1.00 0.00 N ATOM 122 CA GLN A 14 -3.425 -1.792 -0.973 1.00 0.00 C ATOM 123 C GLN A 14 -2.289 -2.832 -0.547 1.00 0.00 C ATOM 124 O GLN A 14 -1.953 -3.737 -1.380 1.00 0.00 O ATOM 125 CB GLN A 14 -2.654 -0.801 -1.938 1.00 0.00 C ATOM 126 CG GLN A 14 -2.904 -0.893 -3.500 1.00 0.00 C ATOM 127 CD GLN A 14 -2.275 -2.032 -4.321 1.00 0.00 C ATOM 128 OE1 GLN A 14 -2.852 -2.454 -5.335 1.00 0.00 O ATOM 129 NE2 GLN A 14 -1.139 -2.595 -3.987 1.00 0.00 N ATOM 0 H GLN A 14 -3.916 -0.037 -0.031 1.00 0.00 H new ATOM 0 HA GLN A 14 -4.264 -2.333 -1.411 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.896 0.215 -1.626 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.587 -0.941 -1.768 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.982 -0.943 -3.652 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.564 0.046 -3.937 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.635 -2.275 -3.160 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -0.759 -3.353 -4.554 1.00 0.00 H new ATOM 130 N ILE A 15 -1.683 -2.634 0.615 1.00 0.00 N ATOM 131 CA ILE A 15 -0.584 -3.291 1.379 1.00 0.00 C ATOM 132 C ILE A 15 -1.204 -4.566 2.115 1.00 0.00 C ATOM 133 O ILE A 15 -0.565 -5.670 2.038 1.00 0.00 O ATOM 134 CB ILE A 15 0.351 -2.605 2.492 1.00 0.00 C ATOM 135 CG1 ILE A 15 1.524 -1.703 1.934 1.00 0.00 C ATOM 136 CG2 ILE A 15 0.990 -3.592 3.524 1.00 0.00 C ATOM 137 CD1 ILE A 15 2.970 -1.933 2.430 1.00 0.00 C ATOM 0 H ILE A 15 -2.012 -1.844 1.170 1.00 0.00 H new ATOM 0 HA ILE A 15 0.119 -3.381 0.551 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.385 -1.974 2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.531 -1.812 0.849 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.267 -0.666 2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.602 -3.033 4.232 1.00 0.00 H new ATOM 0 HG22 ILE A 15 0.201 -4.117 4.062 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.613 -4.315 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.639 -1.225 1.941 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.012 -1.786 3.509 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.280 -2.950 2.190 1.00 0.00 H new ATOM 138 N ALA A 16 -2.336 -4.424 2.788 1.00 0.00 N ATOM 139 CA ALA A 16 -3.317 -5.343 3.431 1.00 0.00 C ATOM 140 C ALA A 16 -4.203 -6.222 2.431 1.00 0.00 C ATOM 141 O ALA A 16 -4.491 -7.417 2.770 1.00 0.00 O ATOM 142 CB ALA A 16 -4.357 -4.398 4.133 1.00 0.00 C ATOM 0 H ALA A 16 -2.666 -3.470 2.932 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.745 -6.029 4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -5.117 -5.000 4.632 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.846 -3.777 4.868 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.831 -3.761 3.387 1.00 0.00 H new ATOM 143 N LEU A 17 -4.694 -5.620 1.356 1.00 0.00 N ATOM 144 CA LEU A 17 -5.586 -5.989 0.216 1.00 0.00 C ATOM 145 C LEU A 17 -4.812 -7.073 -0.666 1.00 0.00 C ATOM 146 O LEU A 17 -5.442 -8.119 -1.033 1.00 0.00 O ATOM 147 CB LEU A 17 -6.200 -4.751 -0.625 1.00 0.00 C ATOM 148 CG LEU A 17 -6.483 -4.657 -2.187 1.00 0.00 C ATOM 149 CD1 LEU A 17 -6.107 -5.930 -2.964 1.00 0.00 C ATOM 150 CD2 LEU A 17 -7.938 -4.285 -2.552 1.00 0.00 C ATOM 0 H LEU A 17 -4.423 -4.646 1.223 1.00 0.00 H new ATOM 0 HA LEU A 17 -6.501 -6.424 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.159 -4.538 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -5.543 -3.909 -0.407 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.828 -3.841 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -6.329 -5.789 -4.022 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -5.043 -6.131 -2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.682 -6.773 -2.582 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -8.042 -4.243 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.617 -5.037 -2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.182 -3.312 -2.126 1.00 0.00 H new ATOM 151 N ARG A 18 -3.513 -6.878 -0.864 1.00 0.00 N ATOM 152 CA ARG A 18 -2.373 -7.683 -1.384 1.00 0.00 C ATOM 153 C ARG A 18 -2.084 -8.942 -0.433 1.00 0.00 C ATOM 154 O ARG A 18 -1.836 -10.066 -0.983 1.00 0.00 O ATOM 155 CB ARG A 18 -1.010 -6.926 -1.768 1.00 0.00 C ATOM 156 CG ARG A 18 0.392 -7.566 -1.489 1.00 0.00 C ATOM 157 CD ARG A 18 1.201 -7.883 -2.772 1.00 0.00 C ATOM 158 NE ARG A 18 0.709 -9.078 -3.528 1.00 0.00 N ATOM 159 CZ ARG A 18 1.390 -10.155 -3.910 1.00 0.00 C ATOM 160 NH1 ARG A 18 2.677 -10.311 -3.765 1.00 0.00 N ATOM 161 NH2 ARG A 18 0.731 -11.114 -4.474 1.00 0.00 N ATOM 0 H ARG A 18 -3.149 -5.959 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.739 -7.999 -2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.055 -6.717 -2.837 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.027 -5.965 -1.254 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.972 -6.888 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.255 -8.486 -0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.173 -7.014 -3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.244 -8.043 -2.500 1.00 0.00 H new ATOM 0 HE ARG A 18 -0.278 -9.065 -3.784 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.234 -9.575 -3.331 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.126 -11.169 -4.085 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -0.276 -11.028 -4.612 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.218 -11.956 -4.781 1.00 0.00 H new ATOM 162 N MET A 19 -2.190 -8.760 0.873 1.00 0.00 N ATOM 163 CA MET A 19 -1.968 -9.600 2.083 1.00 0.00 C ATOM 164 C MET A 19 -3.150 -10.665 2.243 1.00 0.00 C ATOM 165 O MET A 19 -2.890 -11.758 2.852 1.00 0.00 O ATOM 166 CB MET A 19 -1.658 -8.651 3.311 1.00 0.00 C ATOM 167 CG MET A 19 -0.220 -8.439 3.887 1.00 0.00 C ATOM 168 SD MET A 19 0.912 -9.831 3.723 1.00 0.00 S ATOM 169 CE MET A 19 2.229 -9.160 2.700 1.00 0.00 C ATOM 0 H MET A 19 -2.494 -7.838 1.185 1.00 0.00 H new ATOM 0 HA MET A 19 -1.085 -10.234 2.002 1.00 0.00 H new ATOM 0 HB2 MET A 19 -2.030 -7.663 3.039 1.00 0.00 H new ATOM 0 HB3 MET A 19 -2.272 -9.006 4.138 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.224 -7.575 3.392 1.00 0.00 H new ATOM 0 HG3 MET A 19 -0.307 -8.190 4.945 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.985 -9.927 2.531 1.00 0.00 H new ATOM 0 HE2 MET A 19 1.818 -8.838 1.743 1.00 0.00 H new ATOM 0 HE3 MET A 19 2.683 -8.307 3.205 1.00 0.00 H new