USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 93 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 11 GLN : amide:sc= -0.308 X(o=-0.31,f=0) USER MOD ----------------------------------------------------------------- ATOM 7 N CYS A 2 -8.065 3.707 13.216 1.00 0.00 N ATOM 8 CA CYS A 2 -6.777 3.884 12.501 1.00 0.00 C ATOM 9 C CYS A 2 -7.016 4.034 10.996 1.00 0.00 C ATOM 10 O CYS A 2 -8.045 3.644 10.478 1.00 0.00 O ATOM 11 CB CYS A 2 -5.982 2.611 12.790 1.00 0.00 C ATOM 12 SG CYS A 2 -5.335 2.668 14.478 1.00 0.00 S ATOM 0 HA CYS A 2 -6.249 4.780 12.828 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.619 1.736 12.664 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.162 2.513 12.079 1.00 0.00 H new ATOM 17 N ARG A 3 -6.075 4.603 10.293 1.00 0.00 N ATOM 18 CA ARG A 3 -6.244 4.781 8.824 1.00 0.00 C ATOM 19 C ARG A 3 -5.373 3.778 8.059 1.00 0.00 C ATOM 20 O ARG A 3 -4.779 2.890 8.637 1.00 0.00 O ATOM 21 CB ARG A 3 -5.790 6.214 8.548 1.00 0.00 C ATOM 22 CG ARG A 3 -6.964 7.168 8.781 1.00 0.00 C ATOM 23 CD ARG A 3 -6.780 8.426 7.931 1.00 0.00 C ATOM 24 NE ARG A 3 -7.281 8.050 6.581 1.00 0.00 N ATOM 25 CZ ARG A 3 -8.493 8.377 6.221 1.00 0.00 C ATOM 26 NH1 ARG A 3 -9.499 7.619 6.556 1.00 0.00 N ATOM 27 NH2 ARG A 3 -8.695 9.463 5.526 1.00 0.00 N ATOM 0 H ARG A 3 -5.196 4.953 10.674 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.271 4.609 8.502 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.958 6.476 9.201 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.431 6.303 7.523 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.902 6.676 8.523 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.024 7.435 9.836 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.341 9.266 8.341 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.734 8.729 7.894 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.678 7.537 5.937 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.340 6.771 7.099 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -10.446 7.874 6.275 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.907 10.055 5.265 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.641 9.720 5.244 1.00 0.00 H new ATOM 41 N TRP A 4 -5.282 3.923 6.762 1.00 0.00 N ATOM 42 CA TRP A 4 -4.447 2.982 5.951 1.00 0.00 C ATOM 43 C TRP A 4 -2.988 3.440 5.956 1.00 0.00 C ATOM 44 O TRP A 4 -2.598 4.290 6.732 1.00 0.00 O ATOM 45 CB TRP A 4 -5.017 3.069 4.534 1.00 0.00 C ATOM 46 CG TRP A 4 -6.173 2.127 4.392 1.00 0.00 C ATOM 47 CD1 TRP A 4 -6.196 0.850 4.842 1.00 0.00 C ATOM 48 CD2 TRP A 4 -7.468 2.360 3.764 1.00 0.00 C ATOM 49 NE1 TRP A 4 -7.425 0.292 4.540 1.00 0.00 N ATOM 50 CE2 TRP A 4 -8.242 1.180 3.874 1.00 0.00 C ATOM 51 CE3 TRP A 4 -8.042 3.469 3.120 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -9.537 1.103 3.362 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -9.345 3.396 2.603 1.00 0.00 C ATOM 54 CH2 TRP A 4 -10.090 2.215 2.724 1.00 0.00 C ATOM 0 H TRP A 4 -5.751 4.654 6.227 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.471 1.966 6.344 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.340 4.089 4.324 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.244 2.823 3.806 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.387 0.349 5.353 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -7.694 -0.662 4.781 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -7.477 4.384 3.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -10.107 0.191 3.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -9.776 4.255 2.109 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -11.092 2.165 2.324 1.00 0.00 H new ATOM 65 N LEU A 5 -2.179 2.890 5.088 1.00 0.00 N ATOM 66 CA LEU A 5 -0.747 3.306 5.037 1.00 0.00 C ATOM 67 C LEU A 5 -0.637 4.645 4.306 1.00 0.00 C ATOM 68 O LEU A 5 -0.269 4.704 3.149 1.00 0.00 O ATOM 69 CB LEU A 5 -0.041 2.203 4.242 1.00 0.00 C ATOM 70 CG LEU A 5 -0.083 0.890 5.027 1.00 0.00 C ATOM 71 CD1 LEU A 5 -0.077 -0.286 4.048 1.00 0.00 C ATOM 72 CD2 LEU A 5 1.144 0.802 5.935 1.00 0.00 C ATOM 0 H LEU A 5 -2.448 2.173 4.414 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.308 3.433 6.027 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.524 2.074 3.274 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.993 2.488 4.047 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.988 0.855 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.107 -1.223 4.604 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.949 -0.222 3.398 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.829 -0.252 3.444 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.116 -0.133 6.495 1.00 0.00 H new ATOM 0 HD22 LEU A 5 2.049 0.834 5.328 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.143 1.642 6.630 1.00 0.00 H new ATOM 84 N ARG A 6 -0.956 5.722 4.975 1.00 0.00 N ATOM 85 CA ARG A 6 -0.891 7.061 4.317 1.00 0.00 C ATOM 86 C ARG A 6 0.560 7.413 4.000 1.00 0.00 C ATOM 87 O ARG A 6 0.843 8.130 3.062 1.00 0.00 O ATOM 88 CB ARG A 6 -1.456 8.030 5.355 1.00 0.00 C ATOM 89 CG ARG A 6 -1.985 9.284 4.659 1.00 0.00 C ATOM 90 CD ARG A 6 -1.973 10.454 5.647 1.00 0.00 C ATOM 91 NE ARG A 6 -1.706 11.659 4.817 1.00 0.00 N ATOM 92 CZ ARG A 6 -0.498 11.901 4.387 1.00 0.00 C ATOM 93 NH1 ARG A 6 0.368 12.489 5.168 1.00 0.00 N ATOM 94 NH2 ARG A 6 -0.153 11.554 3.177 1.00 0.00 N ATOM 0 H ARG A 6 -1.259 5.732 5.949 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.444 7.094 3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.257 7.549 5.916 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.682 8.301 6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.369 9.520 3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.997 9.112 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.926 10.538 6.170 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.203 10.320 6.407 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.467 12.296 4.584 1.00 0.00 H new ATOM 0 HH11 ARG A 6 0.100 12.759 6.114 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.312 12.678 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.828 11.093 2.567 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.792 11.744 2.842 1.00 0.00 H new ATOM 108 N GLY A 7 1.477 6.893 4.765 1.00 0.00 N ATOM 109 CA GLY A 7 2.919 7.170 4.508 1.00 0.00 C ATOM 110 C GLY A 7 3.673 5.843 4.481 1.00 0.00 C ATOM 111 O GLY A 7 4.846 5.780 4.792 1.00 0.00 O ATOM 0 H GLY A 7 1.290 6.284 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.040 7.693 3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.324 7.819 5.284 1.00 0.00 H new ATOM 115 N ASP A 8 3.009 4.775 4.106 1.00 0.00 N ATOM 116 CA ASP A 8 3.693 3.445 4.054 1.00 0.00 C ATOM 117 C ASP A 8 4.347 3.122 5.405 1.00 0.00 C ATOM 118 O ASP A 8 5.301 2.374 5.478 1.00 0.00 O ATOM 119 CB ASP A 8 4.760 3.580 2.964 1.00 0.00 C ATOM 120 CG ASP A 8 4.121 3.360 1.593 1.00 0.00 C ATOM 121 OD1 ASP A 8 3.369 2.409 1.457 1.00 0.00 O ATOM 122 OD2 ASP A 8 4.395 4.147 0.702 1.00 0.00 O ATOM 0 H ASP A 8 2.026 4.767 3.835 1.00 0.00 H new ATOM 0 HA ASP A 8 2.992 2.638 3.840 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.218 4.568 3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.555 2.853 3.127 1.00 0.00 H new ATOM 127 N TRP A 9 3.842 3.683 6.471 1.00 0.00 N ATOM 128 CA TRP A 9 4.436 3.411 7.814 1.00 0.00 C ATOM 129 C TRP A 9 3.871 2.112 8.405 1.00 0.00 C ATOM 130 O TRP A 9 3.336 1.280 7.701 1.00 0.00 O ATOM 131 CB TRP A 9 4.048 4.610 8.665 1.00 0.00 C ATOM 132 CG TRP A 9 5.304 5.160 9.288 1.00 0.00 C ATOM 133 CD1 TRP A 9 5.789 4.820 10.508 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.263 6.107 8.722 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.960 5.523 10.738 1.00 0.00 N ATOM 136 CE2 TRP A 9 7.294 6.328 9.668 1.00 0.00 C ATOM 137 CE3 TRP A 9 6.334 6.799 7.498 1.00 0.00 C ATOM 138 CZ2 TRP A 9 8.351 7.200 9.410 1.00 0.00 C ATOM 139 CZ3 TRP A 9 7.401 7.676 7.236 1.00 0.00 C ATOM 140 CH2 TRP A 9 8.405 7.878 8.190 1.00 0.00 C ATOM 0 H TRP A 9 3.044 4.318 6.471 1.00 0.00 H new ATOM 0 HA TRP A 9 5.517 3.279 7.766 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.561 5.370 8.054 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.336 4.316 9.436 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.336 4.115 11.190 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.509 5.454 11.595 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.563 6.655 6.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 9.124 7.350 10.149 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.446 8.198 6.292 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.219 8.556 7.983 1.00 0.00 H new ATOM 151 N ARG A 10 3.993 1.935 9.697 1.00 0.00 N ATOM 152 CA ARG A 10 3.475 0.688 10.346 1.00 0.00 C ATOM 153 C ARG A 10 1.945 0.636 10.276 1.00 0.00 C ATOM 154 O ARG A 10 1.276 1.650 10.324 1.00 0.00 O ATOM 155 CB ARG A 10 3.930 0.785 11.802 1.00 0.00 C ATOM 156 CG ARG A 10 3.333 2.044 12.438 1.00 0.00 C ATOM 157 CD ARG A 10 3.792 2.161 13.890 1.00 0.00 C ATOM 158 NE ARG A 10 3.875 3.625 14.138 1.00 0.00 N ATOM 159 CZ ARG A 10 3.658 4.097 15.332 1.00 0.00 C ATOM 160 NH1 ARG A 10 2.581 3.753 15.983 1.00 0.00 N ATOM 161 NH2 ARG A 10 4.518 4.914 15.876 1.00 0.00 N ATOM 0 H ARG A 10 4.430 2.602 10.333 1.00 0.00 H new ATOM 0 HA ARG A 10 3.845 -0.211 9.852 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.613 -0.100 12.354 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.018 0.819 11.853 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.642 2.926 11.878 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.245 2.003 12.394 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.086 1.683 14.569 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.757 1.678 14.041 1.00 0.00 H new ATOM 0 HE ARG A 10 4.102 4.260 13.372 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.909 3.115 15.557 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.411 4.122 16.918 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.360 5.182 15.366 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.349 5.284 16.811 1.00 0.00 H new ATOM 175 N GLN A 11 1.390 -0.541 10.157 1.00 0.00 N ATOM 176 CA GLN A 11 -0.096 -0.674 10.078 1.00 0.00 C ATOM 177 C GLN A 11 -0.732 -0.763 11.473 1.00 0.00 C ATOM 178 O GLN A 11 -0.105 -1.165 12.433 1.00 0.00 O ATOM 179 CB GLN A 11 -0.320 -1.970 9.307 1.00 0.00 C ATOM 180 CG GLN A 11 0.122 -1.769 7.858 1.00 0.00 C ATOM 181 CD GLN A 11 -0.233 -3.010 7.041 1.00 0.00 C ATOM 182 OE1 GLN A 11 0.597 -3.545 6.334 1.00 0.00 O ATOM 183 NE2 GLN A 11 -1.443 -3.493 7.109 1.00 0.00 N ATOM 0 H GLN A 11 1.904 -1.421 10.111 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.554 0.191 9.597 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.245 -2.782 9.764 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.372 -2.253 9.344 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.366 -0.891 7.436 1.00 0.00 H new ATOM 0 HG3 GLN A 11 1.196 -1.588 7.816 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.139 -3.043 7.703 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.693 -4.321 6.568 1.00 0.00 H new ATOM 192 N CYS A 12 -1.986 -0.402 11.578 1.00 0.00 N ATOM 193 CA CYS A 12 -2.690 -0.481 12.893 1.00 0.00 C ATOM 194 C CYS A 12 -3.484 -1.789 12.986 1.00 0.00 C ATOM 195 O CYS A 12 -4.540 -1.918 12.398 1.00 0.00 O ATOM 196 CB CYS A 12 -3.630 0.722 12.916 1.00 0.00 C ATOM 197 SG CYS A 12 -4.188 1.012 14.614 1.00 0.00 S ATOM 0 H CYS A 12 -2.554 -0.054 10.806 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.997 -0.468 13.735 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.119 1.605 12.533 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.486 0.542 12.265 1.00 0.00 H new