USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 hydrogens (5 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 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.340 3.945 12.825 1.00 0.00 C HETATM 2 O ACE A 1 -5.525 3.691 12.782 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.478 3.502 14.009 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.682 2.847 13.655 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.041 4.378 14.488 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.096 2.965 14.729 1.00 0.00 H new ATOM 7 N CYS A 2 -3.752 4.608 11.867 1.00 0.00 N ATOM 8 CA CYS A 2 -4.533 5.072 10.688 1.00 0.00 C ATOM 9 C CYS A 2 -5.283 3.892 10.055 1.00 0.00 C ATOM 10 O CYS A 2 -4.960 2.745 10.290 1.00 0.00 O ATOM 11 CB CYS A 2 -3.490 5.654 9.732 1.00 0.00 C ATOM 12 SG CYS A 2 -3.172 7.380 10.187 1.00 0.00 S ATOM 0 H CYS A 2 -2.761 4.849 11.851 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.291 5.811 10.947 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.568 5.075 9.783 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.847 5.595 8.704 1.00 0.00 H new ATOM 17 N ARG A 3 -6.287 4.167 9.261 1.00 0.00 N ATOM 18 CA ARG A 3 -7.060 3.057 8.628 1.00 0.00 C ATOM 19 C ARG A 3 -6.383 2.633 7.324 1.00 0.00 C ATOM 20 O ARG A 3 -6.830 1.729 6.646 1.00 0.00 O ATOM 21 CB ARG A 3 -8.436 3.653 8.321 1.00 0.00 C ATOM 22 CG ARG A 3 -9.282 3.729 9.593 1.00 0.00 C ATOM 23 CD ARG A 3 -10.431 4.718 9.379 1.00 0.00 C ATOM 24 NE ARG A 3 -10.975 4.986 10.739 1.00 0.00 N ATOM 25 CZ ARG A 3 -12.264 4.992 10.942 1.00 0.00 C ATOM 26 NH1 ARG A 3 -12.879 3.886 11.259 1.00 0.00 N ATOM 27 NH2 ARG A 3 -12.937 6.105 10.830 1.00 0.00 N ATOM 0 H ARG A 3 -6.603 5.108 9.025 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.123 2.181 9.273 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.320 4.649 7.894 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.945 3.043 7.574 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -9.677 2.744 9.840 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.666 4.046 10.435 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -10.078 5.636 8.908 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.195 4.298 8.725 1.00 0.00 H new ATOM 0 HE ARG A 3 -10.338 5.166 11.515 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -12.352 3.017 11.348 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -13.887 3.890 11.418 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -12.455 6.970 10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.945 6.110 10.989 1.00 0.00 H new ATOM 41 N TRP A 4 -5.306 3.278 6.967 1.00 0.00 N ATOM 42 CA TRP A 4 -4.591 2.910 5.712 1.00 0.00 C ATOM 43 C TRP A 4 -3.135 3.383 5.791 1.00 0.00 C ATOM 44 O TRP A 4 -2.808 4.281 6.540 1.00 0.00 O ATOM 45 CB TRP A 4 -5.359 3.624 4.592 1.00 0.00 C ATOM 46 CG TRP A 4 -5.268 2.823 3.328 1.00 0.00 C ATOM 47 CD1 TRP A 4 -5.459 1.484 3.237 1.00 0.00 C ATOM 48 CD2 TRP A 4 -4.970 3.284 1.976 1.00 0.00 C ATOM 49 NE1 TRP A 4 -5.283 1.098 1.915 1.00 0.00 N ATOM 50 CE2 TRP A 4 -4.982 2.172 1.099 1.00 0.00 C ATOM 51 CE3 TRP A 4 -4.688 4.548 1.436 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.724 2.317 -0.267 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.429 4.699 0.064 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.446 3.585 -0.786 1.00 0.00 C ATOM 0 H TRP A 4 -4.889 4.047 7.492 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.559 1.834 5.540 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -6.403 3.753 4.878 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.947 4.621 4.433 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.707 0.826 4.057 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.366 0.136 1.585 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.670 5.413 2.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.739 1.455 -0.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.216 5.678 -0.338 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.245 3.706 -1.840 1.00 0.00 H new ATOM 65 N LEU A 5 -2.266 2.781 5.027 1.00 0.00 N ATOM 66 CA LEU A 5 -0.837 3.197 5.061 1.00 0.00 C ATOM 67 C LEU A 5 -0.698 4.548 4.360 1.00 0.00 C ATOM 68 O LEU A 5 -0.362 4.623 3.195 1.00 0.00 O ATOM 69 CB LEU A 5 -0.082 2.114 4.285 1.00 0.00 C ATOM 70 CG LEU A 5 -0.208 0.769 5.008 1.00 0.00 C ATOM 71 CD1 LEU A 5 -0.060 -0.371 3.995 1.00 0.00 C ATOM 72 CD2 LEU A 5 0.895 0.652 6.062 1.00 0.00 C ATOM 0 H LEU A 5 -2.483 2.021 4.382 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.451 3.302 6.075 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.483 2.032 3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.969 2.388 4.190 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.184 0.707 5.490 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.150 -1.328 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.842 -0.290 3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.917 -0.307 3.515 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.806 -0.305 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.869 0.714 5.577 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.796 1.463 6.784 1.00 0.00 H new ATOM 84 N ARG A 6 -0.961 5.613 5.065 1.00 0.00 N ATOM 85 CA ARG A 6 -0.866 6.963 4.439 1.00 0.00 C ATOM 86 C ARG A 6 0.577 7.245 4.029 1.00 0.00 C ATOM 87 O ARG A 6 0.852 7.575 2.892 1.00 0.00 O ATOM 88 CB ARG A 6 -1.306 7.928 5.542 1.00 0.00 C ATOM 89 CG ARG A 6 -1.980 9.158 4.926 1.00 0.00 C ATOM 90 CD ARG A 6 -3.485 8.904 4.789 1.00 0.00 C ATOM 91 NE ARG A 6 -4.109 10.257 4.821 1.00 0.00 N ATOM 92 CZ ARG A 6 -5.241 10.465 4.210 1.00 0.00 C ATOM 93 NH1 ARG A 6 -5.281 10.501 2.905 1.00 0.00 N ATOM 94 NH2 ARG A 6 -6.335 10.635 4.901 1.00 0.00 N ATOM 0 H ARG A 6 -1.237 5.608 6.047 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.477 7.056 3.541 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.996 7.427 6.221 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.443 8.234 6.134 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.804 10.033 5.551 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -1.546 9.372 3.949 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.715 8.385 3.858 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.855 8.279 5.602 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.651 11.019 5.320 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.426 10.366 2.365 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.167 10.664 2.426 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.304 10.605 5.920 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.221 10.798 4.422 1.00 0.00 H new ATOM 108 N GLY A 7 1.502 7.102 4.937 1.00 0.00 N ATOM 109 CA GLY A 7 2.931 7.353 4.594 1.00 0.00 C ATOM 110 C GLY A 7 3.632 6.023 4.310 1.00 0.00 C ATOM 111 O GLY A 7 4.835 5.921 4.422 1.00 0.00 O ATOM 0 H GLY A 7 1.331 6.822 5.903 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.997 8.004 3.722 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.427 7.869 5.416 1.00 0.00 H new ATOM 115 N ASP A 8 2.888 5.007 3.942 1.00 0.00 N ATOM 116 CA ASP A 8 3.515 3.683 3.651 1.00 0.00 C ATOM 117 C ASP A 8 4.341 3.200 4.857 1.00 0.00 C ATOM 118 O ASP A 8 3.839 2.507 5.718 1.00 0.00 O ATOM 119 CB ASP A 8 4.408 3.910 2.424 1.00 0.00 C ATOM 120 CG ASP A 8 3.574 3.754 1.152 1.00 0.00 C ATOM 121 OD1 ASP A 8 2.947 4.722 0.758 1.00 0.00 O ATOM 122 OD2 ASP A 8 3.577 2.669 0.594 1.00 0.00 O ATOM 0 H ASP A 8 1.875 5.040 3.831 1.00 0.00 H new ATOM 0 HA ASP A 8 2.768 2.913 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.851 4.905 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.231 3.195 2.422 1.00 0.00 H new ATOM 127 N TRP A 9 5.601 3.552 4.923 1.00 0.00 N ATOM 128 CA TRP A 9 6.445 3.099 6.070 1.00 0.00 C ATOM 129 C TRP A 9 6.392 4.097 7.236 1.00 0.00 C ATOM 130 O TRP A 9 7.094 3.946 8.215 1.00 0.00 O ATOM 131 CB TRP A 9 7.853 2.994 5.494 1.00 0.00 C ATOM 132 CG TRP A 9 8.229 1.537 5.450 1.00 0.00 C ATOM 133 CD1 TRP A 9 8.031 0.710 4.396 1.00 0.00 C ATOM 134 CD2 TRP A 9 8.809 0.709 6.506 1.00 0.00 C ATOM 135 NE1 TRP A 9 8.494 -0.552 4.719 1.00 0.00 N ATOM 136 CE2 TRP A 9 8.982 -0.604 6.006 1.00 0.00 C ATOM 137 CE3 TRP A 9 9.215 0.968 7.828 1.00 0.00 C ATOM 138 CZ2 TRP A 9 9.536 -1.621 6.786 1.00 0.00 C ATOM 139 CZ3 TRP A 9 9.771 -0.057 8.619 1.00 0.00 C ATOM 140 CH2 TRP A 9 9.934 -1.348 8.095 1.00 0.00 C ATOM 0 H TRP A 9 6.080 4.132 4.234 1.00 0.00 H new ATOM 0 HA TRP A 9 6.098 2.152 6.483 1.00 0.00 H new ATOM 0 HB2 TRP A 9 7.889 3.427 4.495 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.559 3.552 6.109 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.583 0.991 3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.476 -1.348 4.082 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.100 1.960 8.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.656 -2.614 6.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 10.073 0.152 9.634 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.366 -2.129 8.703 1.00 0.00 H new ATOM 151 N ARG A 10 5.579 5.122 7.138 1.00 0.00 N ATOM 152 CA ARG A 10 5.494 6.131 8.243 1.00 0.00 C ATOM 153 C ARG A 10 4.245 5.914 9.113 1.00 0.00 C ATOM 154 O ARG A 10 3.148 5.773 8.609 1.00 0.00 O ATOM 155 CB ARG A 10 5.421 7.477 7.531 1.00 0.00 C ATOM 156 CG ARG A 10 5.801 8.587 8.510 1.00 0.00 C ATOM 157 CD ARG A 10 6.312 9.800 7.732 1.00 0.00 C ATOM 158 NE ARG A 10 7.783 9.591 7.616 1.00 0.00 N ATOM 159 CZ ARG A 10 8.603 10.324 8.323 1.00 0.00 C ATOM 160 NH1 ARG A 10 8.492 10.356 9.622 1.00 0.00 N ATOM 161 NH2 ARG A 10 9.534 11.018 7.729 1.00 0.00 N ATOM 0 H ARG A 10 4.970 5.304 6.340 1.00 0.00 H new ATOM 0 HA ARG A 10 6.345 6.058 8.920 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.095 7.485 6.674 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.415 7.644 7.147 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.937 8.866 9.113 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.569 8.233 9.198 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.844 9.865 6.750 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.085 10.729 8.255 1.00 0.00 H new ATOM 0 HE ARG A 10 8.149 8.877 6.986 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.766 9.810 10.085 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.131 10.927 10.175 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.622 10.989 6.713 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.174 11.590 8.280 1.00 0.00 H new ATOM 175 N GLN A 11 4.396 5.906 10.415 1.00 0.00 N ATOM 176 CA GLN A 11 3.209 5.724 11.308 1.00 0.00 C ATOM 177 C GLN A 11 2.612 7.086 11.708 1.00 0.00 C ATOM 178 O GLN A 11 3.314 7.964 12.166 1.00 0.00 O ATOM 179 CB GLN A 11 3.748 4.991 12.533 1.00 0.00 C ATOM 180 CG GLN A 11 2.580 4.524 13.400 1.00 0.00 C ATOM 181 CD GLN A 11 3.119 3.755 14.605 1.00 0.00 C ATOM 182 OE1 GLN A 11 3.435 2.586 14.502 1.00 0.00 O ATOM 183 NE2 GLN A 11 3.241 4.365 15.751 1.00 0.00 N ATOM 0 H GLN A 11 5.288 6.017 10.897 1.00 0.00 H new ATOM 0 HA GLN A 11 2.409 5.170 10.817 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.350 4.137 12.223 1.00 0.00 H new ATOM 0 HB3 GLN A 11 4.400 5.649 13.107 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.995 5.381 13.734 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.912 3.889 12.818 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.976 5.346 15.837 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.602 3.861 16.561 1.00 0.00 H new ATOM 192 N CYS A 12 1.323 7.262 11.556 1.00 0.00 N ATOM 193 CA CYS A 12 0.696 8.563 11.948 1.00 0.00 C ATOM 194 C CYS A 12 0.405 8.578 13.455 1.00 0.00 C ATOM 195 O CYS A 12 0.548 7.578 14.126 1.00 0.00 O ATOM 196 CB CYS A 12 -0.603 8.656 11.141 1.00 0.00 C ATOM 197 SG CYS A 12 -1.698 7.275 11.567 1.00 0.00 S ATOM 0 H CYS A 12 0.680 6.565 11.179 1.00 0.00 H new ATOM 0 HA CYS A 12 1.351 9.410 11.743 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.102 9.603 11.347 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.380 8.638 10.074 1.00 0.00 H new HETATM 202 N NH2 A 13 -0.004 9.683 14.020 1.00 0.00 N TER 205 NH2 A 13