USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 1 CYS N :NH3+ 178:sc= -26.9! (180deg=-27.5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.673 1.898 3.470 1.00 0.00 N ATOM 2 CA CYS A 1 -1.965 2.595 3.631 1.00 0.00 C ATOM 3 C CYS A 1 -3.049 1.541 3.714 1.00 0.00 C ATOM 4 O CYS A 1 -3.694 1.317 4.721 1.00 0.00 O ATOM 5 CB CYS A 1 -2.153 3.470 2.390 1.00 0.00 C ATOM 6 SG CYS A 1 -2.377 5.203 2.888 1.00 0.00 S ATOM 0 H1 CYS A 1 0.090 2.598 3.376 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.494 1.301 4.303 1.00 0.00 H new ATOM 0 H3 CYS A 1 -0.704 1.303 2.618 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.002 3.213 4.528 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.286 3.379 1.735 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.019 3.130 1.822 1.00 0.00 H new ATOM 11 N PHE A 2 -3.174 0.863 2.627 1.00 0.00 N ATOM 12 CA PHE A 2 -4.117 -0.278 2.468 1.00 0.00 C ATOM 13 C PHE A 2 -3.367 -1.488 1.947 1.00 0.00 C ATOM 14 O PHE A 2 -2.905 -2.318 2.705 1.00 0.00 O ATOM 15 CB PHE A 2 -5.184 0.171 1.466 1.00 0.00 C ATOM 16 CG PHE A 2 -6.488 0.384 2.184 1.00 0.00 C ATOM 17 CD1 PHE A 2 -7.169 -0.711 2.737 1.00 0.00 C ATOM 18 CD2 PHE A 2 -7.011 1.672 2.313 1.00 0.00 C ATOM 19 CE1 PHE A 2 -8.372 -0.510 3.421 1.00 0.00 C ATOM 20 CE2 PHE A 2 -8.216 1.874 2.994 1.00 0.00 C ATOM 21 CZ PHE A 2 -8.897 0.784 3.549 1.00 0.00 C ATOM 0 H PHE A 2 -2.631 1.060 1.786 1.00 0.00 H new ATOM 0 HA PHE A 2 -4.576 -0.556 3.417 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -4.872 1.093 0.975 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -5.305 -0.581 0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -6.765 -1.707 2.635 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -6.485 2.513 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -8.896 -1.351 3.850 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -8.621 2.870 3.092 1.00 0.00 H new ATOM 0 HZ PHE A 2 -9.827 0.940 4.076 1.00 0.00 H new ATOM 31 N ARG A 3 -3.234 -1.606 0.661 1.00 0.00 N ATOM 32 CA ARG A 3 -2.514 -2.767 0.135 1.00 0.00 C ATOM 33 C ARG A 3 -1.046 -2.441 0.016 1.00 0.00 C ATOM 34 O ARG A 3 -0.201 -3.306 -0.167 1.00 0.00 O ATOM 35 CB ARG A 3 -3.221 -3.073 -1.166 1.00 0.00 C ATOM 36 CG ARG A 3 -2.908 -4.510 -1.623 1.00 0.00 C ATOM 37 CD ARG A 3 -2.947 -5.495 -0.434 1.00 0.00 C ATOM 38 NE ARG A 3 -4.034 -5.016 0.466 1.00 0.00 N ATOM 39 CZ ARG A 3 -4.999 -5.826 0.805 1.00 0.00 C ATOM 40 NH1 ARG A 3 -4.765 -6.802 1.642 1.00 0.00 N ATOM 41 NH2 ARG A 3 -6.188 -5.670 0.297 1.00 0.00 N ATOM 0 H ARG A 3 -3.592 -0.951 -0.035 1.00 0.00 H new ATOM 0 HA ARG A 3 -2.529 -3.652 0.771 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -4.297 -2.951 -1.040 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -2.908 -2.365 -1.933 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -3.630 -4.819 -2.379 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.924 -4.539 -2.091 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -3.144 -6.511 -0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.990 -5.514 0.087 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.024 -4.058 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.830 -6.929 2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.518 -7.437 1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -6.364 -4.915 -0.366 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.943 -6.303 0.562 1.00 0.00 H new ATOM 55 N ALA A 4 -0.746 -1.215 0.299 1.00 0.00 N ATOM 56 CA ALA A 4 0.683 -0.813 0.416 1.00 0.00 C ATOM 57 C ALA A 4 0.920 -0.492 1.858 1.00 0.00 C ATOM 58 O ALA A 4 1.938 0.033 2.243 1.00 0.00 O ATOM 59 CB ALA A 4 1.108 0.312 -0.554 1.00 0.00 C ATOM 0 H ALA A 4 -1.424 -0.469 0.456 1.00 0.00 H new ATOM 0 HA ALA A 4 1.326 -1.635 0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.162 0.544 -0.403 1.00 0.00 H new ATOM 0 HB2 ALA A 4 0.952 -0.016 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 4 0.510 1.203 -0.363 1.00 0.00 H new ATOM 65 N ARG A 5 0.017 -0.946 2.691 1.00 0.00 N ATOM 66 CA ARG A 5 0.281 -0.800 4.119 1.00 0.00 C ATOM 67 C ARG A 5 1.254 -1.961 4.343 1.00 0.00 C ATOM 68 O ARG A 5 2.160 -1.950 5.156 1.00 0.00 O ATOM 69 CB ARG A 5 -1.057 -0.997 4.803 1.00 0.00 C ATOM 70 CG ARG A 5 -0.852 -1.173 6.303 1.00 0.00 C ATOM 71 CD ARG A 5 -0.759 -2.659 6.631 1.00 0.00 C ATOM 72 NE ARG A 5 -0.607 -2.709 8.106 1.00 0.00 N ATOM 73 CZ ARG A 5 0.052 -3.686 8.653 1.00 0.00 C ATOM 74 NH1 ARG A 5 1.316 -3.849 8.379 1.00 0.00 N ATOM 75 NH2 ARG A 5 -0.558 -4.503 9.464 1.00 0.00 N ATOM 0 H ARG A 5 -0.862 -1.396 2.437 1.00 0.00 H new ATOM 0 HA ARG A 5 0.690 0.143 4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -1.702 -0.139 4.614 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.561 -1.871 4.391 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.057 -0.662 6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.679 -0.720 6.850 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.652 -3.193 6.306 1.00 0.00 H new ATOM 0 HD3 ARG A 5 0.090 -3.123 6.129 1.00 0.00 H new ATOM 0 HE ARG A 5 -1.018 -1.979 8.688 1.00 0.00 H new ATOM 0 HH11 ARG A 5 1.785 -3.210 7.737 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.836 -4.615 8.807 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.549 -4.374 9.667 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.044 -5.271 9.896 1.00 0.00 H new ATOM 89 N GLY A 6 1.149 -2.837 3.391 1.00 0.00 N ATOM 90 CA GLY A 6 2.074 -3.953 3.147 1.00 0.00 C ATOM 91 C GLY A 6 2.478 -3.463 1.759 1.00 0.00 C ATOM 92 O GLY A 6 1.798 -3.708 0.790 1.00 0.00 O ATOM 0 H GLY A 6 0.384 -2.810 2.717 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.901 -4.003 3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.594 -4.932 3.147 1.00 0.00 H new ATOM 96 N TYR A 7 3.438 -2.579 1.716 1.00 0.00 N ATOM 97 CA TYR A 7 3.757 -1.819 0.473 1.00 0.00 C ATOM 98 C TYR A 7 3.675 -2.597 -0.817 1.00 0.00 C ATOM 99 O TYR A 7 3.812 -3.800 -0.899 1.00 0.00 O ATOM 100 CB TYR A 7 5.188 -1.288 0.610 1.00 0.00 C ATOM 101 CG TYR A 7 5.840 -1.736 1.900 1.00 0.00 C ATOM 102 CD1 TYR A 7 6.044 -3.102 2.154 1.00 0.00 C ATOM 103 CD2 TYR A 7 6.241 -0.782 2.840 1.00 0.00 C ATOM 104 CE1 TYR A 7 6.645 -3.503 3.352 1.00 0.00 C ATOM 105 CE2 TYR A 7 6.842 -1.185 4.035 1.00 0.00 C ATOM 106 CZ TYR A 7 7.045 -2.544 4.289 1.00 0.00 C ATOM 107 OH TYR A 7 7.641 -2.939 5.467 1.00 0.00 O ATOM 0 H TYR A 7 4.030 -2.346 2.513 1.00 0.00 H new ATOM 0 HA TYR A 7 2.996 -1.043 0.395 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.784 -1.631 -0.235 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.176 -0.199 0.570 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.738 -3.840 1.427 1.00 0.00 H new ATOM 0 HD2 TYR A 7 6.086 0.268 2.642 1.00 0.00 H new ATOM 0 HE1 TYR A 7 6.800 -4.553 3.554 1.00 0.00 H new ATOM 0 HE2 TYR A 7 7.149 -0.447 4.761 1.00 0.00 H new ATOM 0 HH TYR A 7 7.858 -2.149 6.005 1.00 0.00 H new ATOM 117 N GLY A 8 3.429 -1.811 -1.820 1.00 0.00 N ATOM 118 CA GLY A 8 3.284 -2.294 -3.211 1.00 0.00 C ATOM 119 C GLY A 8 2.037 -1.642 -3.821 1.00 0.00 C ATOM 120 O GLY A 8 2.021 -1.266 -4.978 1.00 0.00 O ATOM 0 H GLY A 8 3.317 -0.802 -1.723 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.169 -2.041 -3.795 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.191 -3.380 -3.228 1.00 0.00 H new ATOM 124 N PHE A 9 0.978 -1.525 -3.052 1.00 0.00 N ATOM 125 CA PHE A 9 -0.293 -0.920 -3.598 1.00 0.00 C ATOM 126 C PHE A 9 -0.734 0.360 -2.884 1.00 0.00 C ATOM 127 O PHE A 9 -0.817 1.409 -3.480 1.00 0.00 O ATOM 128 CB PHE A 9 -1.323 -2.025 -3.462 1.00 0.00 C ATOM 129 CG PHE A 9 -0.938 -3.124 -4.411 1.00 0.00 C ATOM 130 CD1 PHE A 9 -1.321 -3.057 -5.755 1.00 0.00 C ATOM 131 CD2 PHE A 9 -0.158 -4.191 -3.955 1.00 0.00 C ATOM 132 CE1 PHE A 9 -0.934 -4.067 -6.642 1.00 0.00 C ATOM 133 CE2 PHE A 9 0.234 -5.198 -4.842 1.00 0.00 C ATOM 134 CZ PHE A 9 -0.151 -5.135 -6.187 1.00 0.00 C ATOM 0 H PHE A 9 0.933 -1.818 -2.076 1.00 0.00 H new ATOM 0 HA PHE A 9 -0.152 -0.591 -4.628 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.353 -2.397 -2.438 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.320 -1.650 -3.694 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.915 -2.226 -6.107 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.141 -4.237 -2.918 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.239 -4.023 -7.677 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.834 -6.024 -4.490 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.156 -5.910 -6.873 1.00 0.00 H new ATOM 144 N ARG A 10 -1.066 0.269 -1.629 1.00 0.00 N ATOM 145 CA ARG A 10 -1.530 1.481 -0.854 1.00 0.00 C ATOM 146 C ARG A 10 -0.836 1.658 0.529 1.00 0.00 C ATOM 147 O ARG A 10 -1.289 1.085 1.484 1.00 0.00 O ATOM 148 CB ARG A 10 -3.027 1.292 -0.645 1.00 0.00 C ATOM 149 CG ARG A 10 -3.646 0.596 -1.859 1.00 0.00 C ATOM 150 CD ARG A 10 -5.168 0.757 -1.821 1.00 0.00 C ATOM 151 NE ARG A 10 -5.630 0.412 -3.196 1.00 0.00 N ATOM 152 CZ ARG A 10 -6.348 -0.662 -3.401 1.00 0.00 C ATOM 153 NH1 ARG A 10 -7.480 -0.825 -2.771 1.00 0.00 N ATOM 154 NH2 ARG A 10 -5.936 -1.569 -4.241 1.00 0.00 N ATOM 0 H ARG A 10 -1.040 -0.597 -1.090 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.276 2.377 -1.420 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.204 0.700 0.253 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -3.505 2.259 -0.488 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.248 1.024 -2.779 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.382 -0.461 -1.859 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -5.616 0.097 -1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -5.450 1.776 -1.554 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.385 1.016 -3.980 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.807 -0.114 -2.117 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.038 -1.664 -2.933 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.054 -1.441 -4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -6.495 -2.407 -4.402 1.00 0.00 H new ATOM 168 N GLY A 11 0.210 2.475 0.690 1.00 0.00 N ATOM 169 CA GLY A 11 0.785 2.654 2.087 1.00 0.00 C ATOM 170 C GLY A 11 2.300 2.479 2.226 1.00 0.00 C ATOM 171 O GLY A 11 2.978 2.113 1.292 1.00 0.00 O ATOM 0 H GLY A 11 0.670 3.002 -0.052 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.522 3.651 2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.296 1.942 2.752 1.00 0.00 H new ATOM 175 N PRO A 12 2.765 2.740 3.462 1.00 0.00 N ATOM 176 CA PRO A 12 4.199 2.590 3.772 1.00 0.00 C ATOM 177 C PRO A 12 5.076 2.991 2.613 1.00 0.00 C ATOM 178 O PRO A 12 5.622 4.075 2.603 1.00 0.00 O ATOM 179 CB PRO A 12 4.225 1.115 4.115 1.00 0.00 C ATOM 180 CG PRO A 12 3.014 0.984 4.992 1.00 0.00 C ATOM 181 CD PRO A 12 2.078 2.116 4.601 1.00 0.00 C ATOM 0 HA PRO A 12 4.592 3.228 4.564 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.157 0.487 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.140 0.832 4.636 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.534 0.016 4.849 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.288 1.052 6.045 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.092 1.745 4.322 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.934 2.821 5.420 1.00 0.00 H new ATOM 189 N GLY A 13 5.192 2.188 1.613 1.00 0.00 N ATOM 190 CA GLY A 13 6.005 2.637 0.477 1.00 0.00 C ATOM 191 C GLY A 13 5.261 3.824 -0.137 1.00 0.00 C ATOM 192 O GLY A 13 5.849 4.831 -0.495 1.00 0.00 O ATOM 0 H GLY A 13 4.771 1.263 1.532 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.003 2.930 0.804 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.131 1.837 -0.252 1.00 0.00 H new ATOM 196 N LEU A 14 3.968 3.680 -0.299 1.00 0.00 N ATOM 197 CA LEU A 14 3.161 4.772 -0.931 1.00 0.00 C ATOM 198 C LEU A 14 1.824 5.159 -0.225 1.00 0.00 C ATOM 199 O LEU A 14 0.852 5.422 -0.914 1.00 0.00 O ATOM 200 CB LEU A 14 2.875 4.200 -2.299 1.00 0.00 C ATOM 201 CG LEU A 14 2.320 2.798 -2.080 1.00 0.00 C ATOM 202 CD1 LEU A 14 1.121 2.572 -2.973 1.00 0.00 C ATOM 203 CD2 LEU A 14 3.405 1.755 -2.351 1.00 0.00 C ATOM 0 H LEU A 14 3.437 2.855 -0.021 1.00 0.00 H new ATOM 0 HA LEU A 14 3.715 5.710 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.158 4.821 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.782 4.167 -2.902 1.00 0.00 H new ATOM 0 HG LEU A 14 2.001 2.697 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 14 0.730 1.568 -2.810 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.349 3.304 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.418 2.681 -4.016 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.998 0.757 -2.192 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.748 1.847 -3.381 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.243 1.917 -1.673 1.00 0.00 H new ATOM 215 N CYS A 15 1.723 5.219 1.085 1.00 0.00 N ATOM 216 CA CYS A 15 0.397 5.612 1.706 1.00 0.00 C ATOM 217 C CYS A 15 -0.059 6.959 1.143 1.00 0.00 C ATOM 218 O CYS A 15 0.492 7.994 1.471 1.00 0.00 O ATOM 219 CB CYS A 15 0.672 5.780 3.198 1.00 0.00 C ATOM 220 SG CYS A 15 -0.850 5.554 4.186 1.00 0.00 S ATOM 221 OXT CYS A 15 -1.031 6.983 0.270 1.00 0.00 O ATOM 0 H CYS A 15 2.476 5.020 1.743 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.373 4.868 1.503 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.424 5.057 3.515 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.085 6.772 3.384 1.00 0.00 H new