USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 55 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= -0.018 X(o=-0.018,f=-0.15) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N CYS A 2 -1.771 4.843 1.079 1.00 0.00 N ATOM 18 CA CYS A 2 -0.669 3.940 0.797 1.00 0.00 C ATOM 19 C CYS A 2 0.106 4.487 -0.403 1.00 0.00 C ATOM 20 O CYS A 2 -0.422 4.546 -1.513 1.00 0.00 O ATOM 21 CB CYS A 2 -1.157 2.509 0.557 1.00 0.00 C ATOM 22 SG CYS A 2 -0.798 1.338 1.916 1.00 0.00 S ATOM 0 HA CYS A 2 -0.008 3.888 1.662 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.234 2.531 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.700 2.133 -0.358 1.00 0.00 H new ATOM 27 N CYS A 3 1.346 4.874 -0.140 1.00 0.00 N ATOM 28 CA CYS A 3 2.198 5.415 -1.185 1.00 0.00 C ATOM 29 C CYS A 3 3.589 4.794 -1.040 1.00 0.00 C ATOM 30 O CYS A 3 4.552 5.488 -0.720 1.00 0.00 O ATOM 31 CB CYS A 3 2.248 6.943 -1.140 1.00 0.00 C ATOM 32 SG CYS A 3 2.784 7.740 -2.698 1.00 0.00 S ATOM 0 H CYS A 3 1.781 4.824 0.781 1.00 0.00 H new ATOM 0 HA CYS A 3 1.787 5.159 -2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.258 7.317 -0.879 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.925 7.247 -0.341 1.00 0.00 H new ATOM 0 HG CYS A 3 2.787 9.031 -2.546 1.00 0.00 H new ATOM 69 N PRO A 5 5.929 0.782 -2.651 1.00 0.00 N ATOM 70 CA PRO A 5 5.929 -0.572 -3.178 1.00 0.00 C ATOM 71 C PRO A 5 6.086 -1.599 -2.054 1.00 0.00 C ATOM 72 O PRO A 5 6.120 -2.802 -2.307 1.00 0.00 O ATOM 73 CB PRO A 5 7.073 -0.606 -4.177 1.00 0.00 C ATOM 74 CG PRO A 5 7.960 0.581 -3.835 1.00 0.00 C ATOM 75 CD PRO A 5 7.180 1.490 -2.899 1.00 0.00 C ATOM 0 HA PRO A 5 4.988 -0.834 -3.661 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.627 -1.542 -4.104 1.00 0.00 H new ATOM 0 HB3 PRO A 5 6.701 -0.534 -5.199 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.882 0.245 -3.360 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.245 1.118 -4.740 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.726 1.666 -1.972 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.000 2.465 -3.353 1.00 0.00 H new ATOM 83 N ALA A 6 6.179 -1.085 -0.836 1.00 0.00 N ATOM 84 CA ALA A 6 6.332 -1.942 0.327 1.00 0.00 C ATOM 85 C ALA A 6 4.978 -2.100 1.021 1.00 0.00 C ATOM 86 O ALA A 6 4.895 -2.672 2.107 1.00 0.00 O ATOM 87 CB ALA A 6 7.398 -1.356 1.256 1.00 0.00 C ATOM 0 H ALA A 6 6.151 -0.086 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 6 6.668 -2.935 0.030 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.513 -1.999 2.129 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.348 -1.292 0.725 1.00 0.00 H new ATOM 0 HB3 ALA A 6 7.093 -0.360 1.577 1.00 0.00 H new ATOM 93 N CYS A 7 3.949 -1.583 0.365 1.00 0.00 N ATOM 94 CA CYS A 7 2.602 -1.660 0.904 1.00 0.00 C ATOM 95 C CYS A 7 1.991 -2.997 0.481 1.00 0.00 C ATOM 96 O CYS A 7 1.133 -3.540 1.176 1.00 0.00 O ATOM 97 CB CYS A 7 1.745 -0.474 0.458 1.00 0.00 C ATOM 98 SG CYS A 7 1.242 0.659 1.804 1.00 0.00 S ATOM 0 H CYS A 7 4.021 -1.109 -0.535 1.00 0.00 H new ATOM 0 HA CYS A 7 2.640 -1.607 1.992 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.298 0.095 -0.289 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.849 -0.855 -0.031 1.00 0.00 H new ATOM 103 N GLY A 8 2.456 -3.491 -0.657 1.00 0.00 N ATOM 104 CA GLY A 8 1.965 -4.754 -1.181 1.00 0.00 C ATOM 105 C GLY A 8 1.318 -4.563 -2.554 1.00 0.00 C ATOM 106 O GLY A 8 1.974 -4.128 -3.499 1.00 0.00 O ATOM 0 H GLY A 8 3.168 -3.039 -1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.788 -5.464 -1.258 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.239 -5.181 -0.489 1.00 0.00 H new ATOM 110 N ARG A 9 0.038 -4.900 -2.621 1.00 0.00 N ATOM 111 CA ARG A 9 -0.705 -4.771 -3.863 1.00 0.00 C ATOM 112 C ARG A 9 -1.795 -3.706 -3.722 1.00 0.00 C ATOM 113 O ARG A 9 -2.614 -3.528 -4.621 1.00 0.00 O ATOM 114 CB ARG A 9 -1.350 -6.101 -4.259 1.00 0.00 C ATOM 115 CG ARG A 9 -2.521 -6.439 -3.335 1.00 0.00 C ATOM 116 CD ARG A 9 -3.093 -7.821 -3.658 1.00 0.00 C ATOM 117 NE ARG A 9 -3.714 -8.407 -2.449 1.00 0.00 N ATOM 118 CZ ARG A 9 -3.038 -8.705 -1.319 1.00 0.00 C ATOM 119 NH1 ARG A 9 -1.710 -8.474 -1.234 1.00 0.00 N ATOM 120 NH2 ARG A 9 -3.694 -9.226 -0.299 1.00 0.00 N ATOM 0 H ARG A 9 -0.503 -5.262 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.001 -4.475 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.700 -6.047 -5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.607 -6.897 -4.216 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.189 -6.412 -2.297 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -3.301 -5.685 -3.440 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.833 -7.740 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.301 -8.475 -4.024 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.716 -8.598 -2.471 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.211 -8.072 -2.027 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.207 -8.702 -0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.697 -9.398 -0.372 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.198 -9.457 0.562 1.00 0.00 H new ATOM 133 N HIS A 10 -1.768 -3.025 -2.585 1.00 0.00 N ATOM 134 CA HIS A 10 -2.743 -1.983 -2.315 1.00 0.00 C ATOM 135 C HIS A 10 -2.071 -0.612 -2.416 1.00 0.00 C ATOM 136 O HIS A 10 -2.568 0.370 -1.867 1.00 0.00 O ATOM 137 CB HIS A 10 -3.422 -2.211 -0.963 1.00 0.00 C ATOM 138 CG HIS A 10 -4.863 -2.651 -1.066 1.00 0.00 C ATOM 139 ND1 HIS A 10 -5.280 -3.659 -1.917 1.00 0.00 N ATOM 140 CD2 HIS A 10 -5.978 -2.210 -0.415 1.00 0.00 C ATOM 141 CE1 HIS A 10 -6.589 -3.809 -1.777 1.00 0.00 C ATOM 142 NE2 HIS A 10 -7.020 -2.910 -0.847 1.00 0.00 N ATOM 0 H HIS A 10 -1.086 -3.175 -1.841 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.534 -2.018 -3.064 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.862 -2.964 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.375 -1.289 -0.384 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.008 -1.425 0.326 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.207 -4.519 -2.307 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.984 -2.794 -0.535 1.00 0.00 H new ATOM 150 N TYR A 11 -0.950 -0.589 -3.123 1.00 0.00 N ATOM 151 CA TYR A 11 -0.204 0.644 -3.304 1.00 0.00 C ATOM 152 C TYR A 11 -1.008 1.655 -4.125 1.00 0.00 C ATOM 153 O TYR A 11 -1.184 1.481 -5.329 1.00 0.00 O ATOM 154 CB TYR A 11 1.058 0.264 -4.079 1.00 0.00 C ATOM 155 CG TYR A 11 1.669 1.417 -4.878 1.00 0.00 C ATOM 156 CD1 TYR A 11 1.270 1.641 -6.180 1.00 0.00 C ATOM 157 CD2 TYR A 11 2.618 2.233 -4.297 1.00 0.00 C ATOM 158 CE1 TYR A 11 1.845 2.726 -6.933 1.00 0.00 C ATOM 159 CE2 TYR A 11 3.192 3.318 -5.050 1.00 0.00 C ATOM 160 CZ TYR A 11 2.777 3.511 -6.330 1.00 0.00 C ATOM 161 OH TYR A 11 3.320 4.536 -7.041 1.00 0.00 O ATOM 0 H TYR A 11 -0.541 -1.405 -3.577 1.00 0.00 H new ATOM 0 HA TYR A 11 0.020 1.102 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.803 -0.113 -3.378 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.821 -0.552 -4.762 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.527 1.003 -6.634 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.930 2.058 -3.278 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.543 2.912 -7.953 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.936 3.964 -4.608 1.00 0.00 H new ATOM 0 HH TYR A 11 3.970 5.012 -6.484 1.00 0.00 H new