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 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -7.657 6.144 -1.129 1.00 0.00 C HETATM 2 O ACE A 1 -6.851 6.196 -0.221 1.00 0.00 O HETATM 3 CH3 ACE A 1 -8.204 7.418 -1.781 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.955 7.419 -2.842 1.00 0.00 H new HETATM 0 H2 ACE A 1 -9.287 7.451 -1.662 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.759 8.291 -1.303 1.00 0.00 H new ATOM 7 N CYS A 2 -8.088 4.997 -1.593 1.00 0.00 N ATOM 8 CA CYS A 2 -7.598 3.707 -1.010 1.00 0.00 C ATOM 9 C CYS A 2 -7.904 3.640 0.492 1.00 0.00 C ATOM 10 O CYS A 2 -8.235 4.631 1.113 1.00 0.00 O ATOM 11 CB CYS A 2 -6.086 3.708 -1.246 1.00 0.00 C ATOM 12 SG CYS A 2 -5.515 2.014 -1.517 1.00 0.00 S ATOM 0 H CYS A 2 -8.761 4.897 -2.353 1.00 0.00 H new ATOM 0 HA CYS A 2 -8.084 2.846 -1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.843 4.327 -2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.574 4.142 -0.388 1.00 0.00 H new ATOM 17 N ARG A 3 -7.789 2.475 1.084 1.00 0.00 N ATOM 18 CA ARG A 3 -8.063 2.349 2.547 1.00 0.00 C ATOM 19 C ARG A 3 -6.835 1.783 3.263 1.00 0.00 C ATOM 20 O ARG A 3 -6.849 0.678 3.765 1.00 0.00 O ATOM 21 CB ARG A 3 -9.246 1.390 2.664 1.00 0.00 C ATOM 22 CG ARG A 3 -10.549 2.181 2.560 1.00 0.00 C ATOM 23 CD ARG A 3 -11.130 2.016 1.157 1.00 0.00 C ATOM 24 NE ARG A 3 -11.998 0.813 1.245 1.00 0.00 N ATOM 25 CZ ARG A 3 -13.287 0.927 1.092 1.00 0.00 C ATOM 26 NH1 ARG A 3 -14.005 1.497 2.021 1.00 0.00 N ATOM 27 NH2 ARG A 3 -13.856 0.477 0.008 1.00 0.00 N ATOM 0 H ARG A 3 -7.518 1.610 0.617 1.00 0.00 H new ATOM 0 HA ARG A 3 -8.286 3.312 3.006 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -9.199 0.639 1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -9.205 0.858 3.614 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.262 1.828 3.305 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.365 3.235 2.768 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -11.701 2.895 0.860 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -10.342 1.882 0.416 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.585 -0.102 1.425 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -13.557 1.853 2.866 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -15.014 1.587 1.902 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -13.292 0.036 -0.719 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -14.865 0.566 -0.113 1.00 0.00 H new ATOM 41 N TRP A 4 -5.775 2.543 3.306 1.00 0.00 N ATOM 42 CA TRP A 4 -4.534 2.079 3.987 1.00 0.00 C ATOM 43 C TRP A 4 -3.730 3.295 4.455 1.00 0.00 C ATOM 44 O TRP A 4 -3.999 4.408 4.056 1.00 0.00 O ATOM 45 CB TRP A 4 -3.759 1.304 2.917 1.00 0.00 C ATOM 46 CG TRP A 4 -3.581 -0.109 3.359 1.00 0.00 C ATOM 47 CD1 TRP A 4 -3.200 -0.491 4.596 1.00 0.00 C ATOM 48 CD2 TRP A 4 -3.769 -1.330 2.590 1.00 0.00 C ATOM 49 NE1 TRP A 4 -3.147 -1.874 4.640 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.487 -2.438 3.422 1.00 0.00 C ATOM 51 CE3 TRP A 4 -4.152 -1.577 1.261 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -3.586 -3.748 2.950 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.254 -2.891 0.779 1.00 0.00 C ATOM 54 CH2 TRP A 4 -3.969 -3.974 1.622 1.00 0.00 C ATOM 0 H TRP A 4 -5.716 3.474 2.894 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.738 1.462 4.862 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.296 1.335 1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.788 1.769 2.748 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.974 0.173 5.417 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.889 -2.411 5.468 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -4.370 -0.748 0.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.369 -4.580 3.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.553 -3.068 -0.244 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -4.045 -4.984 1.247 1.00 0.00 H new ATOM 65 N LEU A 5 -2.744 3.100 5.292 1.00 0.00 N ATOM 66 CA LEU A 5 -1.939 4.263 5.768 1.00 0.00 C ATOM 67 C LEU A 5 -0.929 4.664 4.693 1.00 0.00 C ATOM 68 O LEU A 5 0.017 3.955 4.426 1.00 0.00 O ATOM 69 CB LEU A 5 -1.221 3.772 7.025 1.00 0.00 C ATOM 70 CG LEU A 5 -2.158 3.894 8.226 1.00 0.00 C ATOM 71 CD1 LEU A 5 -1.594 3.095 9.403 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.278 5.365 8.621 1.00 0.00 C ATOM 0 H LEU A 5 -2.463 2.193 5.664 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.556 5.137 5.977 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.909 2.735 6.897 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.318 4.358 7.194 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.140 3.502 7.963 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.264 3.184 10.258 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.503 2.046 9.121 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.612 3.485 9.670 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.946 5.458 9.478 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.294 5.753 8.884 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.680 5.935 7.784 1.00 0.00 H new ATOM 84 N ARG A 6 -1.121 5.801 4.075 1.00 0.00 N ATOM 85 CA ARG A 6 -0.169 6.244 3.012 1.00 0.00 C ATOM 86 C ARG A 6 1.178 6.646 3.621 1.00 0.00 C ATOM 87 O ARG A 6 2.120 6.951 2.911 1.00 0.00 O ATOM 88 CB ARG A 6 -0.838 7.463 2.373 1.00 0.00 C ATOM 89 CG ARG A 6 -1.960 7.013 1.434 1.00 0.00 C ATOM 90 CD ARG A 6 -2.085 8.015 0.284 1.00 0.00 C ATOM 91 NE ARG A 6 -1.226 7.459 -0.797 1.00 0.00 N ATOM 92 CZ ARG A 6 -1.770 7.065 -1.915 1.00 0.00 C ATOM 93 NH1 ARG A 6 -2.829 6.304 -1.889 1.00 0.00 N ATOM 94 NH2 ARG A 6 -1.253 7.433 -3.055 1.00 0.00 N ATOM 0 H ARG A 6 -1.894 6.441 4.260 1.00 0.00 H new ATOM 0 HA ARG A 6 0.034 5.451 2.293 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -1.241 8.115 3.148 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.101 8.044 1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.747 6.018 1.044 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.902 6.947 1.979 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.120 8.114 -0.044 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.750 9.007 0.585 1.00 0.00 H new ATOM 0 HE ARG A 6 -0.217 7.387 -0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.230 6.018 -0.996 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.256 5.995 -2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.425 8.028 -3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.677 7.126 -3.930 1.00 0.00 H new ATOM 108 N GLY A 7 1.293 6.643 4.925 1.00 0.00 N ATOM 109 CA GLY A 7 2.591 7.028 5.549 1.00 0.00 C ATOM 110 C GLY A 7 3.602 5.884 5.397 1.00 0.00 C ATOM 111 O GLY A 7 4.797 6.090 5.500 1.00 0.00 O ATOM 0 H GLY A 7 0.550 6.393 5.578 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.977 7.932 5.078 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.444 7.257 6.604 1.00 0.00 H new ATOM 115 N ASP A 8 3.145 4.683 5.138 1.00 0.00 N ATOM 116 CA ASP A 8 4.105 3.542 4.966 1.00 0.00 C ATOM 117 C ASP A 8 4.485 3.400 3.483 1.00 0.00 C ATOM 118 O ASP A 8 4.556 4.379 2.765 1.00 0.00 O ATOM 119 CB ASP A 8 3.368 2.296 5.482 1.00 0.00 C ATOM 120 CG ASP A 8 2.027 2.133 4.763 1.00 0.00 C ATOM 121 OD1 ASP A 8 2.020 2.163 3.542 1.00 0.00 O ATOM 122 OD2 ASP A 8 1.026 1.990 5.445 1.00 0.00 O ATOM 0 H ASP A 8 2.159 4.442 5.039 1.00 0.00 H new ATOM 0 HA ASP A 8 5.035 3.694 5.514 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.983 1.410 5.323 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.204 2.382 6.556 1.00 0.00 H new ATOM 127 N TRP A 9 4.729 2.202 3.014 1.00 0.00 N ATOM 128 CA TRP A 9 5.100 2.025 1.578 1.00 0.00 C ATOM 129 C TRP A 9 3.832 2.058 0.712 1.00 0.00 C ATOM 130 O TRP A 9 2.731 2.003 1.219 1.00 0.00 O ATOM 131 CB TRP A 9 5.788 0.665 1.508 1.00 0.00 C ATOM 132 CG TRP A 9 7.181 0.871 0.989 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.555 0.764 -0.310 1.00 0.00 C ATOM 134 CD2 TRP A 9 8.378 1.269 1.720 1.00 0.00 C ATOM 135 NE1 TRP A 9 8.907 1.040 -0.414 1.00 0.00 N ATOM 136 CE2 TRP A 9 9.460 1.358 0.810 1.00 0.00 C ATOM 137 CE3 TRP A 9 8.634 1.552 3.072 1.00 0.00 C ATOM 138 CZ2 TRP A 9 10.744 1.709 1.229 1.00 0.00 C ATOM 139 CZ3 TRP A 9 9.929 1.907 3.497 1.00 0.00 C ATOM 140 CH2 TRP A 9 10.980 1.983 2.575 1.00 0.00 C ATOM 0 H TRP A 9 4.687 1.342 3.561 1.00 0.00 H new ATOM 0 HA TRP A 9 5.755 2.814 1.209 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.814 0.201 2.494 1.00 0.00 H new ATOM 0 HB3 TRP A 9 5.234 -0.008 0.854 1.00 0.00 H new ATOM 0 HD1 TRP A 9 6.903 0.505 -1.131 1.00 0.00 H new ATOM 0 HE1 TRP A 9 9.431 1.012 -1.289 1.00 0.00 H new ATOM 0 HE3 TRP A 9 7.831 1.497 3.792 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.551 1.768 0.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 10.112 2.122 4.539 1.00 0.00 H new ATOM 0 HH2 TRP A 9 11.972 2.253 2.906 1.00 0.00 H new ATOM 151 N ARG A 10 3.971 2.169 -0.582 1.00 0.00 N ATOM 152 CA ARG A 10 2.760 2.232 -1.463 1.00 0.00 C ATOM 153 C ARG A 10 2.049 0.878 -1.532 1.00 0.00 C ATOM 154 O ARG A 10 2.158 0.159 -2.508 1.00 0.00 O ATOM 155 CB ARG A 10 3.298 2.618 -2.841 1.00 0.00 C ATOM 156 CG ARG A 10 2.206 3.341 -3.631 1.00 0.00 C ATOM 157 CD ARG A 10 2.760 3.769 -4.990 1.00 0.00 C ATOM 158 NE ARG A 10 1.615 4.421 -5.674 1.00 0.00 N ATOM 159 CZ ARG A 10 1.361 4.148 -6.920 1.00 0.00 C ATOM 160 NH1 ARG A 10 0.681 3.076 -7.226 1.00 0.00 N ATOM 161 NH2 ARG A 10 1.792 4.942 -7.861 1.00 0.00 N ATOM 0 H ARG A 10 4.866 2.219 -1.069 1.00 0.00 H new ATOM 0 HA ARG A 10 2.026 2.943 -1.084 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.171 3.261 -2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 10 3.622 1.727 -3.379 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.346 2.685 -3.767 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.858 4.213 -3.077 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.598 4.457 -4.877 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.125 2.912 -5.557 1.00 0.00 H new ATOM 0 HE ARG A 10 1.028 5.083 -5.167 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.350 2.454 -6.488 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.481 2.860 -8.203 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.328 5.776 -7.619 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.594 4.729 -8.839 1.00 0.00 H new ATOM 175 N GLN A 11 1.313 0.525 -0.512 1.00 0.00 N ATOM 176 CA GLN A 11 0.590 -0.783 -0.534 1.00 0.00 C ATOM 177 C GLN A 11 -0.710 -0.696 -1.358 1.00 0.00 C ATOM 178 O GLN A 11 -1.454 -1.654 -1.448 1.00 0.00 O ATOM 179 CB GLN A 11 0.288 -1.094 0.935 1.00 0.00 C ATOM 180 CG GLN A 11 1.392 -1.991 1.503 1.00 0.00 C ATOM 181 CD GLN A 11 1.112 -2.286 2.978 1.00 0.00 C ATOM 182 OE1 GLN A 11 0.346 -1.589 3.614 1.00 0.00 O ATOM 183 NE2 GLN A 11 1.705 -3.297 3.554 1.00 0.00 N ATOM 0 H GLN A 11 1.181 1.082 0.332 1.00 0.00 H new ATOM 0 HA GLN A 11 1.187 -1.564 -1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.225 -0.169 1.508 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -0.679 -1.590 1.022 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.442 -2.923 0.939 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.361 -1.502 1.398 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.348 -3.882 3.021 1.00 0.00 H new ATOM 0 HE22 GLN A 11 1.525 -3.501 4.537 1.00 0.00 H new ATOM 192 N CYS A 12 -0.994 0.434 -1.961 1.00 0.00 N ATOM 193 CA CYS A 12 -2.249 0.547 -2.772 1.00 0.00 C ATOM 194 C CYS A 12 -1.989 0.199 -4.242 1.00 0.00 C ATOM 195 O CYS A 12 -2.749 0.580 -5.113 1.00 0.00 O ATOM 196 CB CYS A 12 -2.699 2.001 -2.643 1.00 0.00 C ATOM 197 SG CYS A 12 -4.414 2.139 -3.209 1.00 0.00 S ATOM 0 H CYS A 12 -0.418 1.275 -1.928 1.00 0.00 H new ATOM 0 HA CYS A 12 -3.010 -0.147 -2.416 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.617 2.330 -1.607 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.053 2.649 -3.236 1.00 0.00 H new HETATM 202 N NH2 A 13 -0.937 -0.496 -4.566 1.00 0.00 N TER 205 NH2 A 13