USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.954 5.411 -6.742 1.00 0.00 N ATOM 2 CA GLY A 1 1.861 4.861 -5.360 1.00 0.00 C ATOM 3 C GLY A 1 0.645 3.941 -5.257 1.00 0.00 C ATOM 4 O GLY A 1 -0.477 4.351 -5.481 1.00 0.00 O ATOM 0 H1 GLY A 1 2.782 6.037 -6.812 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.053 4.629 -7.421 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.092 5.951 -6.959 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.769 4.310 -5.115 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.777 5.674 -4.639 1.00 0.00 H new ATOM 8 N CYS A 2 0.857 2.697 -4.926 1.00 0.00 N ATOM 9 CA CYS A 2 -0.282 1.750 -4.813 1.00 0.00 C ATOM 10 C CYS A 2 -0.372 1.194 -3.388 1.00 0.00 C ATOM 11 O CYS A 2 -1.193 0.348 -3.094 1.00 0.00 O ATOM 12 CB CYS A 2 0.035 0.634 -5.809 1.00 0.00 C ATOM 13 SG CYS A 2 1.724 0.035 -5.553 1.00 0.00 S ATOM 0 H CYS A 2 1.774 2.297 -4.729 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.239 2.226 -5.025 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.673 -0.186 -5.686 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.078 1.003 -6.829 1.00 0.00 H new ATOM 18 N CYS A 3 0.465 1.663 -2.503 1.00 0.00 N ATOM 19 CA CYS A 3 0.422 1.161 -1.098 1.00 0.00 C ATOM 20 C CYS A 3 -0.944 1.459 -0.471 1.00 0.00 C ATOM 21 O CYS A 3 -1.403 0.750 0.403 1.00 0.00 O ATOM 22 CB CYS A 3 1.528 1.925 -0.370 1.00 0.00 C ATOM 23 SG CYS A 3 2.471 0.778 0.667 1.00 0.00 S ATOM 0 H CYS A 3 1.176 2.370 -2.690 1.00 0.00 H new ATOM 0 HA CYS A 3 0.568 0.082 -1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.188 2.406 -1.092 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.096 2.716 0.243 1.00 0.00 H new ATOM 28 N SER A 4 -1.597 2.499 -0.913 1.00 0.00 N ATOM 29 CA SER A 4 -2.934 2.839 -0.345 1.00 0.00 C ATOM 30 C SER A 4 -3.863 1.624 -0.415 1.00 0.00 C ATOM 31 O SER A 4 -4.268 1.080 0.594 1.00 0.00 O ATOM 32 CB SER A 4 -3.467 3.965 -1.230 1.00 0.00 C ATOM 33 OG SER A 4 -3.073 5.218 -0.686 1.00 0.00 O ATOM 0 H SER A 4 -1.263 3.128 -1.643 1.00 0.00 H new ATOM 0 HA SER A 4 -2.872 3.135 0.702 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.082 3.859 -2.244 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.554 3.909 -1.294 1.00 0.00 H new ATOM 0 HG SER A 4 -3.412 5.942 -1.253 1.00 0.00 H new ATOM 39 N GLU A 5 -4.205 1.197 -1.598 1.00 0.00 N ATOM 40 CA GLU A 5 -5.109 0.019 -1.733 1.00 0.00 C ATOM 41 C GLU A 5 -4.486 -1.209 -1.065 1.00 0.00 C ATOM 42 O GLU A 5 -3.321 -1.208 -0.718 1.00 0.00 O ATOM 43 CB GLU A 5 -5.254 -0.203 -3.238 1.00 0.00 C ATOM 44 CG GLU A 5 -3.877 -0.137 -3.903 1.00 0.00 C ATOM 45 CD GLU A 5 -3.891 -0.956 -5.195 1.00 0.00 C ATOM 46 OE1 GLU A 5 -4.970 -1.331 -5.623 1.00 0.00 O ATOM 47 OE2 GLU A 5 -2.824 -1.195 -5.733 1.00 0.00 O ATOM 0 H GLU A 5 -3.898 1.612 -2.478 1.00 0.00 H new ATOM 0 HA GLU A 5 -6.073 0.184 -1.252 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -5.715 -1.172 -3.430 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -5.912 0.554 -3.665 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.616 0.899 -4.120 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.116 -0.522 -3.225 1.00 0.00 H new ATOM 54 N PRO A 6 -5.296 -2.221 -0.905 1.00 0.00 N ATOM 55 CA PRO A 6 -4.833 -3.475 -0.270 1.00 0.00 C ATOM 56 C PRO A 6 -4.032 -4.319 -1.266 1.00 0.00 C ATOM 57 O PRO A 6 -3.045 -4.935 -0.918 1.00 0.00 O ATOM 58 CB PRO A 6 -6.130 -4.173 0.124 1.00 0.00 C ATOM 59 CG PRO A 6 -7.175 -3.633 -0.805 1.00 0.00 C ATOM 60 CD PRO A 6 -6.705 -2.286 -1.299 1.00 0.00 C ATOM 0 HA PRO A 6 -4.170 -3.308 0.579 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.039 -5.255 0.026 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -6.386 -3.968 1.164 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.330 -4.314 -1.642 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.131 -3.538 -0.290 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.819 -2.198 -2.379 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.280 -1.476 -0.850 1.00 0.00 H new ATOM 68 N ARG A 7 -4.446 -4.348 -2.503 1.00 0.00 N ATOM 69 CA ARG A 7 -3.700 -5.150 -3.515 1.00 0.00 C ATOM 70 C ARG A 7 -2.199 -4.881 -3.387 1.00 0.00 C ATOM 71 O ARG A 7 -1.493 -5.573 -2.680 1.00 0.00 O ATOM 72 CB ARG A 7 -4.222 -4.668 -4.867 1.00 0.00 C ATOM 73 CG ARG A 7 -5.148 -5.731 -5.457 1.00 0.00 C ATOM 74 CD ARG A 7 -4.526 -6.299 -6.734 1.00 0.00 C ATOM 75 NE ARG A 7 -4.227 -7.725 -6.416 1.00 0.00 N ATOM 76 CZ ARG A 7 -3.142 -8.043 -5.761 1.00 0.00 C ATOM 77 NH1 ARG A 7 -2.315 -7.115 -5.360 1.00 0.00 N ATOM 78 NH2 ARG A 7 -2.885 -9.296 -5.500 1.00 0.00 N ATOM 0 H ARG A 7 -5.265 -3.853 -2.856 1.00 0.00 H new ATOM 0 HA ARG A 7 -3.845 -6.223 -3.387 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.759 -3.727 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.390 -4.477 -5.544 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.310 -6.529 -4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.123 -5.297 -5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.212 -6.218 -7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.620 -5.757 -7.007 1.00 0.00 H new ATOM 0 HE ARG A 7 -4.873 -8.457 -6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.514 -6.134 -5.558 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.470 -7.371 -4.849 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.530 -10.024 -5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -2.039 -9.547 -4.989 1.00 0.00 H new ATOM 92 N CYS A 8 -1.707 -3.876 -4.056 1.00 0.00 N ATOM 93 CA CYS A 8 -0.253 -3.560 -3.960 1.00 0.00 C ATOM 94 C CYS A 8 0.158 -3.466 -2.487 1.00 0.00 C ATOM 95 O CYS A 8 -0.291 -2.599 -1.765 1.00 0.00 O ATOM 96 CB CYS A 8 -0.100 -2.204 -4.650 1.00 0.00 C ATOM 97 SG CYS A 8 1.520 -1.500 -4.255 1.00 0.00 S ATOM 0 H CYS A 8 -2.247 -3.260 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 8 0.375 -4.322 -4.421 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.204 -2.320 -5.729 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.891 -1.528 -4.324 1.00 0.00 H new ATOM 102 N ARG A 9 0.999 -4.355 -2.031 1.00 0.00 N ATOM 103 CA ARG A 9 1.419 -4.310 -0.600 1.00 0.00 C ATOM 104 C ARG A 9 2.802 -3.664 -0.455 1.00 0.00 C ATOM 105 O ARG A 9 3.168 -2.773 -1.195 1.00 0.00 O ATOM 106 CB ARG A 9 1.450 -5.772 -0.143 1.00 0.00 C ATOM 107 CG ARG A 9 2.621 -6.503 -0.807 1.00 0.00 C ATOM 108 CD ARG A 9 2.658 -7.957 -0.325 1.00 0.00 C ATOM 109 NE ARG A 9 1.997 -8.740 -1.408 1.00 0.00 N ATOM 110 CZ ARG A 9 2.241 -10.017 -1.544 1.00 0.00 C ATOM 111 NH1 ARG A 9 3.056 -10.624 -0.723 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.666 -10.690 -2.503 1.00 0.00 N ATOM 0 H ARG A 9 1.412 -5.107 -2.584 1.00 0.00 H new ATOM 0 HA ARG A 9 0.737 -3.710 0.003 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.548 -5.821 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.511 -6.262 -0.401 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.515 -6.471 -1.891 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.559 -6.004 -0.564 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.682 -8.293 -0.164 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.132 -8.072 0.623 1.00 0.00 H new ATOM 0 HE ARG A 9 1.351 -8.277 -2.047 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.506 -10.101 0.029 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.243 -11.621 -0.834 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.028 -10.219 -3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.855 -11.687 -2.611 1.00 0.00 H new ATOM 126 N TYR A 10 3.561 -4.111 0.507 1.00 0.00 N ATOM 127 CA TYR A 10 4.923 -3.541 0.741 1.00 0.00 C ATOM 128 C TYR A 10 5.620 -3.199 -0.582 1.00 0.00 C ATOM 129 O TYR A 10 6.453 -2.318 -0.642 1.00 0.00 O ATOM 130 CB TYR A 10 5.688 -4.647 1.471 1.00 0.00 C ATOM 131 CG TYR A 10 4.892 -5.114 2.659 1.00 0.00 C ATOM 132 CD1 TYR A 10 4.075 -4.215 3.349 1.00 0.00 C ATOM 133 CD2 TYR A 10 4.974 -6.447 3.070 1.00 0.00 C ATOM 134 CE1 TYR A 10 3.337 -4.651 4.453 1.00 0.00 C ATOM 135 CE2 TYR A 10 4.237 -6.884 4.172 1.00 0.00 C ATOM 136 CZ TYR A 10 3.418 -5.986 4.866 1.00 0.00 C ATOM 137 OH TYR A 10 2.689 -6.417 5.955 1.00 0.00 O ATOM 0 H TYR A 10 3.294 -4.856 1.150 1.00 0.00 H new ATOM 0 HA TYR A 10 4.877 -2.613 1.312 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.874 -5.481 0.795 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.661 -4.277 1.795 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.014 -3.185 3.030 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.608 -7.139 2.535 1.00 0.00 H new ATOM 0 HE1 TYR A 10 2.704 -3.958 4.987 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.299 -7.915 4.489 1.00 0.00 H new ATOM 0 HH TYR A 10 2.859 -7.370 6.106 1.00 0.00 H new ATOM 147 N ARG A 11 5.297 -3.893 -1.638 1.00 0.00 N ATOM 148 CA ARG A 11 5.957 -3.607 -2.945 1.00 0.00 C ATOM 149 C ARG A 11 5.647 -2.181 -3.416 1.00 0.00 C ATOM 150 O ARG A 11 6.235 -1.691 -4.360 1.00 0.00 O ATOM 151 CB ARG A 11 5.372 -4.631 -3.917 1.00 0.00 C ATOM 152 CG ARG A 11 6.016 -5.996 -3.664 1.00 0.00 C ATOM 153 CD ARG A 11 5.114 -6.822 -2.746 1.00 0.00 C ATOM 154 NE ARG A 11 5.962 -7.145 -1.564 1.00 0.00 N ATOM 155 CZ ARG A 11 6.837 -8.112 -1.630 1.00 0.00 C ATOM 156 NH1 ARG A 11 6.984 -8.793 -2.735 1.00 0.00 N ATOM 157 NH2 ARG A 11 7.572 -8.394 -0.589 1.00 0.00 N ATOM 0 H ARG A 11 4.607 -4.644 -1.654 1.00 0.00 H new ATOM 0 HA ARG A 11 7.042 -3.679 -2.874 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.292 -4.696 -3.787 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.551 -4.317 -4.945 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.169 -6.519 -4.608 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.998 -5.868 -3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.227 -6.260 -2.454 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.768 -7.728 -3.243 1.00 0.00 H new ATOM 0 HE ARG A 11 5.859 -6.610 -0.702 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.414 -8.570 -3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.669 -9.547 -2.782 1.00 0.00 H new ATOM 0 HH21 ARG A 11 7.462 -7.860 0.273 1.00 0.00 H new ATOM 0 HH22 ARG A 11 8.256 -9.149 -0.637 1.00 0.00 H new ATOM 171 N CYS A 12 4.732 -1.506 -2.772 1.00 0.00 N ATOM 172 CA CYS A 12 4.406 -0.114 -3.201 1.00 0.00 C ATOM 173 C CYS A 12 5.664 0.759 -3.157 1.00 0.00 C ATOM 174 O CYS A 12 5.948 1.405 -2.169 1.00 0.00 O ATOM 175 CB CYS A 12 3.366 0.385 -2.195 1.00 0.00 C ATOM 176 SG CYS A 12 3.999 0.178 -0.512 1.00 0.00 S ATOM 0 H CYS A 12 4.200 -1.854 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 12 4.028 -0.076 -4.223 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.139 1.435 -2.382 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.435 -0.169 -2.315 1.00 0.00 H new