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+ 157:sc= -0.709! (180deg=-2.19!) USER MOD Single : A 7 TYR OH : rot 180:sc=-0.00136 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.449 3.498 0.678 1.00 0.00 N ATOM 2 CA CYS A 1 -4.057 2.091 0.467 1.00 0.00 C ATOM 3 C CYS A 1 -4.527 1.187 1.616 1.00 0.00 C ATOM 4 O CYS A 1 -5.428 1.518 2.359 1.00 0.00 O ATOM 5 CB CYS A 1 -2.547 2.165 0.458 1.00 0.00 C ATOM 6 SG CYS A 1 -1.931 2.468 2.142 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.818 4.120 0.133 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.430 3.636 0.361 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.376 3.731 1.689 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.494 1.668 -0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.131 1.235 0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.217 2.962 -0.208 1.00 0.00 H new ATOM 11 N PHE A 2 -3.854 0.076 1.787 1.00 0.00 N ATOM 12 CA PHE A 2 -4.164 -0.854 2.917 1.00 0.00 C ATOM 13 C PHE A 2 -3.245 -0.499 4.053 1.00 0.00 C ATOM 14 O PHE A 2 -3.387 0.537 4.669 1.00 0.00 O ATOM 15 CB PHE A 2 -3.899 -2.272 2.403 1.00 0.00 C ATOM 16 CG PHE A 2 -5.012 -2.711 1.488 1.00 0.00 C ATOM 17 CD1 PHE A 2 -5.353 -1.951 0.357 1.00 0.00 C ATOM 18 CD2 PHE A 2 -5.712 -3.891 1.770 1.00 0.00 C ATOM 19 CE1 PHE A 2 -6.390 -2.375 -0.484 1.00 0.00 C ATOM 20 CE2 PHE A 2 -6.747 -4.312 0.930 1.00 0.00 C ATOM 21 CZ PHE A 2 -7.087 -3.555 -0.197 1.00 0.00 C ATOM 0 H PHE A 2 -3.092 -0.230 1.182 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.194 -0.783 3.266 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -2.948 -2.302 1.871 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -3.816 -2.961 3.243 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -4.816 -1.040 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -5.451 -4.477 2.639 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -6.652 -1.791 -1.354 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -7.285 -5.222 1.151 1.00 0.00 H new ATOM 0 HZ PHE A 2 -7.887 -3.881 -0.845 1.00 0.00 H new ATOM 31 N ARG A 3 -2.232 -1.254 4.267 1.00 0.00 N ATOM 32 CA ARG A 3 -1.253 -0.840 5.267 1.00 0.00 C ATOM 33 C ARG A 3 -0.571 0.263 4.499 1.00 0.00 C ATOM 34 O ARG A 3 -0.858 1.433 4.616 1.00 0.00 O ATOM 35 CB ARG A 3 -0.359 -2.063 5.443 1.00 0.00 C ATOM 36 CG ARG A 3 -0.827 -2.920 6.624 1.00 0.00 C ATOM 37 CD ARG A 3 -0.876 -4.388 6.190 1.00 0.00 C ATOM 38 NE ARG A 3 -1.840 -4.406 5.056 1.00 0.00 N ATOM 39 CZ ARG A 3 -2.996 -4.991 5.199 1.00 0.00 C ATOM 40 NH1 ARG A 3 -3.987 -4.351 5.762 1.00 0.00 N ATOM 41 NH2 ARG A 3 -3.161 -6.217 4.780 1.00 0.00 N ATOM 0 H ARG A 3 -2.040 -2.137 3.794 1.00 0.00 H new ATOM 0 HA ARG A 3 -1.589 -0.517 6.252 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.368 -2.659 4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.671 -1.745 5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -0.148 -2.800 7.468 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -1.812 -2.594 6.958 1.00 0.00 H new ATOM 0 HD2 ARG A 3 0.107 -4.744 5.882 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.208 -5.032 7.004 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.597 -3.962 4.170 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.856 -3.394 6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.892 -4.809 5.874 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.386 -6.715 4.342 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -4.065 -6.677 4.891 1.00 0.00 H new ATOM 55 N ALA A 4 0.182 -0.185 3.589 1.00 0.00 N ATOM 56 CA ALA A 4 0.819 0.680 2.571 1.00 0.00 C ATOM 57 C ALA A 4 0.586 -0.046 1.265 1.00 0.00 C ATOM 58 O ALA A 4 1.523 -0.365 0.556 1.00 0.00 O ATOM 59 CB ALA A 4 2.312 0.772 2.918 1.00 0.00 C ATOM 0 H ALA A 4 0.408 -1.174 3.487 1.00 0.00 H new ATOM 0 HA ALA A 4 0.427 1.696 2.520 1.00 0.00 H new ATOM 0 HB1 ALA A 4 2.817 1.404 2.187 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.429 1.203 3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.752 -0.225 2.901 1.00 0.00 H new ATOM 65 N ARG A 5 -0.652 -0.368 0.942 1.00 0.00 N ATOM 66 CA ARG A 5 -0.862 -1.121 -0.311 1.00 0.00 C ATOM 67 C ARG A 5 -0.910 -0.181 -1.499 1.00 0.00 C ATOM 68 O ARG A 5 -1.645 -0.405 -2.442 1.00 0.00 O ATOM 69 CB ARG A 5 -2.180 -1.898 -0.176 1.00 0.00 C ATOM 70 CG ARG A 5 -2.496 -2.603 -1.501 1.00 0.00 C ATOM 71 CD ARG A 5 -2.811 -4.081 -1.261 1.00 0.00 C ATOM 72 NE ARG A 5 -2.892 -4.673 -2.628 1.00 0.00 N ATOM 73 CZ ARG A 5 -2.638 -5.938 -2.814 1.00 0.00 C ATOM 74 NH1 ARG A 5 -3.159 -6.834 -2.019 1.00 0.00 N ATOM 75 NH2 ARG A 5 -1.868 -6.308 -3.799 1.00 0.00 N ATOM 0 H ARG A 5 -1.489 -0.145 1.480 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.035 -1.811 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.102 -2.630 0.628 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -2.990 -1.218 0.089 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -3.344 -2.118 -1.984 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.648 -2.512 -2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.034 -4.561 -0.666 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.749 -4.204 -0.719 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.147 -4.085 -3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.765 -6.544 -1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.960 -7.824 -2.166 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.466 -5.608 -4.422 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -1.668 -7.297 -3.946 1.00 0.00 H new ATOM 89 N GLY A 6 -0.065 0.834 -1.534 1.00 0.00 N ATOM 90 CA GLY A 6 -0.041 1.662 -2.770 1.00 0.00 C ATOM 91 C GLY A 6 0.151 0.607 -3.861 1.00 0.00 C ATOM 92 O GLY A 6 -0.412 0.661 -4.930 1.00 0.00 O ATOM 0 H GLY A 6 0.578 1.108 -0.791 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.967 2.222 -2.903 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.772 2.388 -2.758 1.00 0.00 H new ATOM 96 N TYR A 7 0.894 -0.427 -3.488 1.00 0.00 N ATOM 97 CA TYR A 7 1.092 -1.608 -4.369 1.00 0.00 C ATOM 98 C TYR A 7 0.513 -2.836 -3.657 1.00 0.00 C ATOM 99 O TYR A 7 -0.108 -3.697 -4.244 1.00 0.00 O ATOM 100 CB TYR A 7 2.607 -1.821 -4.576 1.00 0.00 C ATOM 101 CG TYR A 7 3.425 -0.548 -4.448 1.00 0.00 C ATOM 102 CD1 TYR A 7 2.968 0.674 -4.962 1.00 0.00 C ATOM 103 CD2 TYR A 7 4.683 -0.614 -3.831 1.00 0.00 C ATOM 104 CE1 TYR A 7 3.768 1.824 -4.849 1.00 0.00 C ATOM 105 CE2 TYR A 7 5.475 0.533 -3.715 1.00 0.00 C ATOM 106 CZ TYR A 7 5.021 1.749 -4.227 1.00 0.00 C ATOM 107 OH TYR A 7 5.804 2.880 -4.113 1.00 0.00 O ATOM 0 H TYR A 7 1.374 -0.488 -2.590 1.00 0.00 H new ATOM 0 HA TYR A 7 0.602 -1.457 -5.331 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.966 -2.548 -3.847 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.773 -2.251 -5.564 1.00 0.00 H new ATOM 0 HD1 TYR A 7 2.003 0.731 -5.444 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.042 -1.556 -3.443 1.00 0.00 H new ATOM 0 HE1 TYR A 7 3.416 2.766 -5.242 1.00 0.00 H new ATOM 0 HE2 TYR A 7 6.438 0.477 -3.229 1.00 0.00 H new ATOM 0 HH TYR A 7 6.641 2.654 -3.655 1.00 0.00 H new ATOM 117 N GLY A 8 0.741 -2.896 -2.379 1.00 0.00 N ATOM 118 CA GLY A 8 0.251 -4.040 -1.533 1.00 0.00 C ATOM 119 C GLY A 8 1.422 -4.676 -0.753 1.00 0.00 C ATOM 120 O GLY A 8 1.259 -5.657 -0.050 1.00 0.00 O ATOM 0 H GLY A 8 1.260 -2.186 -1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.508 -3.685 -0.836 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.223 -4.791 -2.165 1.00 0.00 H new ATOM 124 N PHE A 9 2.574 -4.074 -0.835 1.00 0.00 N ATOM 125 CA PHE A 9 3.786 -4.515 -0.105 1.00 0.00 C ATOM 126 C PHE A 9 4.063 -3.353 0.818 1.00 0.00 C ATOM 127 O PHE A 9 4.843 -2.474 0.524 1.00 0.00 O ATOM 128 CB PHE A 9 4.899 -4.690 -1.163 1.00 0.00 C ATOM 129 CG PHE A 9 4.296 -4.943 -2.533 1.00 0.00 C ATOM 130 CD1 PHE A 9 3.299 -5.920 -2.697 1.00 0.00 C ATOM 131 CD2 PHE A 9 4.724 -4.196 -3.636 1.00 0.00 C ATOM 132 CE1 PHE A 9 2.739 -6.146 -3.960 1.00 0.00 C ATOM 133 CE2 PHE A 9 4.160 -4.427 -4.900 1.00 0.00 C ATOM 134 CZ PHE A 9 3.168 -5.398 -5.061 1.00 0.00 C ATOM 0 H PHE A 9 2.727 -3.248 -1.413 1.00 0.00 H new ATOM 0 HA PHE A 9 3.702 -5.450 0.449 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.523 -3.797 -1.193 1.00 0.00 H new ATOM 0 HB3 PHE A 9 5.546 -5.522 -0.885 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.964 -6.497 -1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 9 5.488 -3.442 -3.515 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.975 -6.899 -4.084 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.494 -3.852 -5.751 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.733 -5.571 -6.034 1.00 0.00 H new ATOM 144 N ARG A 10 3.330 -3.302 1.873 1.00 0.00 N ATOM 145 CA ARG A 10 3.397 -2.137 2.805 1.00 0.00 C ATOM 146 C ARG A 10 4.834 -1.707 3.083 1.00 0.00 C ATOM 147 O ARG A 10 5.556 -2.271 3.881 1.00 0.00 O ATOM 148 CB ARG A 10 2.718 -2.590 4.099 1.00 0.00 C ATOM 149 CG ARG A 10 2.790 -4.110 4.236 1.00 0.00 C ATOM 150 CD ARG A 10 2.635 -4.480 5.715 1.00 0.00 C ATOM 151 NE ARG A 10 4.016 -4.418 6.275 1.00 0.00 N ATOM 152 CZ ARG A 10 4.213 -4.015 7.503 1.00 0.00 C ATOM 153 NH1 ARG A 10 4.003 -4.828 8.501 1.00 0.00 N ATOM 154 NH2 ARG A 10 4.624 -2.797 7.732 1.00 0.00 N ATOM 0 H ARG A 10 2.668 -4.028 2.147 1.00 0.00 H new ATOM 0 HA ARG A 10 2.903 -1.271 2.365 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.201 -2.118 4.955 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.677 -2.267 4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 10 2.004 -4.580 3.645 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.741 -4.479 3.852 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.970 -3.786 6.228 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.207 -5.476 5.830 1.00 0.00 H new ATOM 0 HE ARG A 10 4.811 -4.691 5.697 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.684 -5.781 8.324 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.157 -4.511 9.458 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.791 -2.160 6.953 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.778 -2.482 8.690 1.00 0.00 H new ATOM 168 N GLY A 11 5.207 -0.676 2.378 1.00 0.00 N ATOM 169 CA GLY A 11 6.561 -0.064 2.467 1.00 0.00 C ATOM 170 C GLY A 11 6.480 1.291 1.729 1.00 0.00 C ATOM 171 O GLY A 11 6.613 2.335 2.332 1.00 0.00 O ATOM 0 H GLY A 11 4.594 -0.210 1.709 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.855 0.078 3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.310 -0.711 2.009 1.00 0.00 H new ATOM 175 N PRO A 12 6.204 1.191 0.443 1.00 0.00 N ATOM 176 CA PRO A 12 6.013 2.365 -0.465 1.00 0.00 C ATOM 177 C PRO A 12 5.929 3.752 0.189 1.00 0.00 C ATOM 178 O PRO A 12 6.496 4.721 -0.275 1.00 0.00 O ATOM 179 CB PRO A 12 4.607 2.056 -1.021 1.00 0.00 C ATOM 180 CG PRO A 12 4.387 0.584 -0.812 1.00 0.00 C ATOM 181 CD PRO A 12 5.672 0.038 -0.275 1.00 0.00 C ATOM 0 HA PRO A 12 6.861 2.448 -1.145 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.847 2.641 -0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.541 2.313 -2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.568 0.409 -0.114 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.118 0.095 -1.748 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.511 -0.816 0.383 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.340 -0.294 -1.070 1.00 0.00 H new ATOM 189 N GLY A 13 5.079 3.848 1.145 1.00 0.00 N ATOM 190 CA GLY A 13 4.724 5.144 1.781 1.00 0.00 C ATOM 191 C GLY A 13 3.222 5.031 1.664 1.00 0.00 C ATOM 192 O GLY A 13 2.642 5.265 0.617 1.00 0.00 O ATOM 0 H GLY A 13 4.585 3.047 1.539 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.066 5.219 2.813 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.129 6.004 1.248 1.00 0.00 H new ATOM 196 N LEU A 14 2.630 4.463 2.658 1.00 0.00 N ATOM 197 CA LEU A 14 1.208 4.068 2.555 1.00 0.00 C ATOM 198 C LEU A 14 0.209 5.145 2.127 1.00 0.00 C ATOM 199 O LEU A 14 0.521 6.153 1.519 1.00 0.00 O ATOM 200 CB LEU A 14 0.866 3.506 3.934 1.00 0.00 C ATOM 201 CG LEU A 14 0.825 4.599 4.992 1.00 0.00 C ATOM 202 CD1 LEU A 14 -0.594 5.156 5.076 1.00 0.00 C ATOM 203 CD2 LEU A 14 1.209 3.975 6.337 1.00 0.00 C ATOM 0 H LEU A 14 3.073 4.251 3.552 1.00 0.00 H new ATOM 0 HA LEU A 14 1.108 3.355 1.736 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.100 3.003 3.893 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.605 2.755 4.215 1.00 0.00 H new ATOM 0 HG LEU A 14 1.515 5.404 4.740 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.633 5.940 5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.880 5.570 4.109 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.283 4.356 5.347 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.187 4.740 7.113 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.501 3.185 6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.213 3.555 6.270 1.00 0.00 H new ATOM 215 N CYS A 15 -1.023 4.811 2.388 1.00 0.00 N ATOM 216 CA CYS A 15 -2.211 5.598 1.990 1.00 0.00 C ATOM 217 C CYS A 15 -1.961 7.112 2.066 1.00 0.00 C ATOM 218 O CYS A 15 -1.179 7.580 2.871 1.00 0.00 O ATOM 219 CB CYS A 15 -3.256 5.206 3.040 1.00 0.00 C ATOM 220 SG CYS A 15 -3.405 3.379 3.234 1.00 0.00 S ATOM 221 OXT CYS A 15 -2.597 7.900 1.239 1.00 0.00 O ATOM 0 H CYS A 15 -1.262 3.961 2.899 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.502 5.395 0.959 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.988 5.650 3.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.224 5.619 2.757 1.00 0.00 H new TER 227 CYS A 15