USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 87 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 5 HIS :FLIP no HE2:sc= -0.445 F(o=-1.9,f=-0.44) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ARG A 2 -4.931 2.347 -1.364 1.00 0.00 N ATOM 11 CA ARG A 2 -3.899 2.546 -2.345 1.00 0.00 C ATOM 12 C ARG A 2 -2.821 3.211 -1.547 1.00 0.00 C ATOM 13 O ARG A 2 -3.090 4.208 -0.879 1.00 0.00 O ATOM 14 CB ARG A 2 -4.371 3.477 -3.495 1.00 0.00 C ATOM 15 CG ARG A 2 -3.561 3.437 -4.811 1.00 0.00 C ATOM 16 CD ARG A 2 -2.097 3.898 -4.708 1.00 0.00 C ATOM 17 NE ARG A 2 -1.530 4.106 -6.083 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.007 3.102 -6.854 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.969 1.810 -6.421 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.512 3.406 -8.092 1.00 0.00 N ATOM 0 HA ARG A 2 -3.591 1.620 -2.831 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.407 3.229 -3.728 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.364 4.502 -3.125 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.575 2.417 -5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.068 4.061 -5.547 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.037 4.824 -4.136 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.509 3.154 -4.171 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.535 5.052 -6.466 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.336 1.570 -5.500 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.573 1.084 -7.018 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.536 4.369 -8.428 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -0.119 2.670 -8.679 1.00 0.00 H new ATOM 34 N CYS A 3 -1.590 2.669 -1.589 1.00 0.00 N ATOM 35 CA CYS A 3 -0.398 3.294 -1.105 1.00 0.00 C ATOM 36 C CYS A 3 0.541 2.447 -1.908 1.00 0.00 C ATOM 37 O CYS A 3 0.156 1.319 -2.237 1.00 0.00 O ATOM 38 CB CYS A 3 -0.159 3.124 0.422 1.00 0.00 C ATOM 39 SG CYS A 3 1.223 4.116 1.086 1.00 0.00 S ATOM 0 H CYS A 3 -1.418 1.744 -1.982 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.346 4.378 -1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.072 3.395 0.952 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.032 2.072 0.632 1.00 0.00 H new ATOM 44 N CYS A 4 1.735 2.950 -2.276 1.00 0.00 N ATOM 45 CA CYS A 4 2.722 2.166 -2.969 1.00 0.00 C ATOM 46 C CYS A 4 3.980 2.977 -2.863 1.00 0.00 C ATOM 47 O CYS A 4 4.228 3.874 -3.664 1.00 0.00 O ATOM 48 CB CYS A 4 2.403 1.877 -4.469 1.00 0.00 C ATOM 49 SG CYS A 4 3.692 0.919 -5.347 1.00 0.00 S ATOM 0 H CYS A 4 2.022 3.911 -2.092 1.00 0.00 H new ATOM 0 HA CYS A 4 2.779 1.175 -2.519 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.460 1.334 -4.529 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.258 2.826 -4.986 1.00 0.00 H new ATOM 54 N HIS A 5 4.804 2.670 -1.852 1.00 0.00 N ATOM 55 CA HIS A 5 6.185 3.033 -1.761 1.00 0.00 C ATOM 56 C HIS A 5 6.524 2.178 -0.572 1.00 0.00 C ATOM 57 O HIS A 5 5.575 1.637 -0.002 1.00 0.00 O ATOM 58 CB HIS A 5 6.490 4.545 -1.535 1.00 0.00 C ATOM 59 CG HIS A 5 5.696 5.245 -0.461 1.00 0.00 C ATOM 60 ND1 HIS A 5 5.239 4.802 0.730 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 5.415 6.585 -0.523 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 4.675 5.870 1.373 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 4.794 6.936 0.596 1.00 0.00 N flip ATOM 0 H HIS A 5 4.488 2.133 -1.044 1.00 0.00 H new ATOM 0 HA HIS A 5 6.756 2.878 -2.677 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.549 4.646 -1.295 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.325 5.069 -2.476 1.00 0.00 H new ATOM 0 HD1 HIS A 5 5.303 3.848 1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.658 7.244 -1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 5 4.212 5.848 2.348 1.00 0.00 H new ATOM 71 N PRO A 6 7.762 1.969 -0.137 1.00 0.00 N ATOM 72 CA PRO A 6 8.015 1.066 0.979 1.00 0.00 C ATOM 73 C PRO A 6 7.602 1.666 2.298 1.00 0.00 C ATOM 74 O PRO A 6 7.441 0.939 3.274 1.00 0.00 O ATOM 75 CB PRO A 6 9.536 0.864 0.966 1.00 0.00 C ATOM 76 CG PRO A 6 9.923 1.040 -0.504 1.00 0.00 C ATOM 77 CD PRO A 6 8.947 2.116 -0.990 1.00 0.00 C ATOM 0 HA PRO A 6 7.448 0.141 0.873 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.040 1.592 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.810 -0.124 1.335 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.960 1.357 -0.613 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.812 0.112 -1.065 1.00 0.00 H new ATOM 0 HD2 PRO A 6 9.379 3.112 -0.896 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.696 1.975 -2.041 1.00 0.00 H new ATOM 85 N ALA A 7 7.453 3.004 2.356 1.00 0.00 N ATOM 86 CA ALA A 7 7.265 3.736 3.584 1.00 0.00 C ATOM 87 C ALA A 7 5.799 3.903 3.876 1.00 0.00 C ATOM 88 O ALA A 7 5.370 4.958 4.340 1.00 0.00 O ATOM 89 CB ALA A 7 7.890 5.144 3.495 1.00 0.00 C ATOM 0 H ALA A 7 7.463 3.599 1.527 1.00 0.00 H new ATOM 0 HA ALA A 7 7.751 3.165 4.375 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.732 5.672 4.435 1.00 0.00 H new ATOM 0 HB2 ALA A 7 8.959 5.056 3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.420 5.700 2.684 1.00 0.00 H new ATOM 95 N CYS A 8 4.995 2.856 3.601 1.00 0.00 N ATOM 96 CA CYS A 8 3.580 2.847 3.894 1.00 0.00 C ATOM 97 C CYS A 8 3.458 2.147 5.216 1.00 0.00 C ATOM 98 O CYS A 8 3.042 2.729 6.213 1.00 0.00 O ATOM 99 CB CYS A 8 2.720 2.097 2.843 1.00 0.00 C ATOM 100 SG CYS A 8 2.798 2.839 1.180 1.00 0.00 S ATOM 0 H CYS A 8 5.329 1.996 3.166 1.00 0.00 H new ATOM 0 HA CYS A 8 3.207 3.871 3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.052 1.060 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.683 2.082 3.178 1.00 0.00 H new ATOM 105 N GLY A 9 3.841 0.860 5.257 1.00 0.00 N ATOM 106 CA GLY A 9 3.723 0.033 6.413 1.00 0.00 C ATOM 107 C GLY A 9 3.685 -1.264 5.701 1.00 0.00 C ATOM 108 O GLY A 9 4.027 -1.301 4.517 1.00 0.00 O ATOM 0 H GLY A 9 4.248 0.379 4.455 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.568 0.124 7.095 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.822 0.231 6.993 1.00 0.00 H new ATOM 112 N LYS A 10 3.215 -2.344 6.357 1.00 0.00 N ATOM 113 CA LYS A 10 3.069 -3.638 5.730 1.00 0.00 C ATOM 114 C LYS A 10 1.672 -3.738 5.175 1.00 0.00 C ATOM 115 O LYS A 10 0.983 -4.741 5.352 1.00 0.00 O ATOM 116 CB LYS A 10 3.303 -4.804 6.716 1.00 0.00 C ATOM 117 CG LYS A 10 4.671 -4.754 7.423 1.00 0.00 C ATOM 118 CD LYS A 10 5.887 -4.804 6.479 1.00 0.00 C ATOM 119 CE LYS A 10 7.214 -4.844 7.251 1.00 0.00 C ATOM 120 NZ LYS A 10 8.375 -4.907 6.333 1.00 0.00 N ATOM 0 H LYS A 10 2.931 -2.326 7.336 1.00 0.00 H new ATOM 0 HA LYS A 10 3.821 -3.721 4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 10 2.515 -4.795 7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 10 3.217 -5.747 6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.725 -3.840 8.015 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.735 -5.590 8.120 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.813 -5.683 5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.874 -3.932 5.825 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.296 -3.959 7.882 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.225 -5.710 7.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.255 -4.933 6.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.309 -5.764 5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.378 -4.068 5.718 1.00 0.00 H new ATOM 134 N TYR A 11 1.236 -2.671 4.481 1.00 0.00 N ATOM 135 CA TYR A 11 -0.027 -2.554 3.836 1.00 0.00 C ATOM 136 C TYR A 11 0.384 -1.599 2.767 1.00 0.00 C ATOM 137 O TYR A 11 0.721 -0.461 3.080 1.00 0.00 O ATOM 138 CB TYR A 11 -1.129 -1.832 4.666 1.00 0.00 C ATOM 139 CG TYR A 11 -1.584 -2.646 5.849 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.580 -3.624 5.698 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.070 -2.395 7.135 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.063 -4.331 6.806 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.550 -3.099 8.247 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.557 -4.063 8.086 1.00 0.00 C ATOM 145 OH TYR A 11 -3.082 -4.750 9.202 1.00 0.00 O ATOM 0 H TYR A 11 1.809 -1.835 4.366 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.458 -3.522 3.581 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.747 -0.872 5.014 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.984 -1.621 4.024 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.978 -3.833 4.716 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.297 -1.652 7.266 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.826 -5.084 6.675 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.145 -2.900 9.228 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.624 -4.451 10.015 1.00 0.00 H new ATOM 155 N TYR A 12 0.404 -2.025 1.497 1.00 0.00 N ATOM 156 CA TYR A 12 0.473 -1.123 0.390 1.00 0.00 C ATOM 157 C TYR A 12 -0.077 -1.976 -0.697 1.00 0.00 C ATOM 158 O TYR A 12 -0.236 -3.179 -0.486 1.00 0.00 O ATOM 159 CB TYR A 12 1.862 -0.516 0.030 1.00 0.00 C ATOM 160 CG TYR A 12 3.031 -1.464 -0.005 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.269 -2.258 -1.139 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.971 -1.477 1.043 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.429 -3.033 -1.236 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.128 -2.258 0.955 1.00 0.00 C ATOM 165 CZ TYR A 12 5.366 -3.029 -0.192 1.00 0.00 C ATOM 166 OH TYR A 12 6.554 -3.788 -0.282 1.00 0.00 O ATOM 0 H TYR A 12 0.372 -3.009 1.231 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.064 -0.199 0.603 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.781 -0.041 -0.948 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.085 0.271 0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.549 -2.270 -1.944 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.797 -0.878 1.924 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.604 -3.635 -2.115 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.837 -2.267 1.769 1.00 0.00 H new ATOM 0 HH TYR A 12 7.084 -3.663 0.533 1.00 0.00 H new ATOM 176 N SER A 13 -0.397 -1.361 -1.851 1.00 0.00 N ATOM 177 CA SER A 13 -1.080 -2.017 -2.929 1.00 0.00 C ATOM 178 C SER A 13 -0.389 -1.579 -4.175 1.00 0.00 C ATOM 179 O SER A 13 -0.898 -0.741 -4.913 1.00 0.00 O ATOM 180 CB SER A 13 -2.569 -1.602 -3.028 1.00 0.00 C ATOM 181 OG SER A 13 -3.262 -1.927 -1.829 1.00 0.00 O ATOM 0 H SER A 13 -0.176 -0.384 -2.041 1.00 0.00 H new ATOM 0 HA SER A 13 -1.057 -3.095 -2.772 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.641 -0.531 -3.217 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.037 -2.107 -3.873 1.00 0.00 H new ATOM 0 HG SER A 13 -4.200 -1.656 -1.910 1.00 0.00 H new ATOM 187 N CYS A 14 0.789 -2.160 -4.476 1.00 0.00 N ATOM 188 CA CYS A 14 1.495 -1.894 -5.712 1.00 0.00 C ATOM 189 C CYS A 14 0.997 -2.893 -6.785 1.00 0.00 C ATOM 190 O CYS A 14 1.786 -3.610 -7.408 1.00 0.00 O ATOM 191 CB CYS A 14 3.027 -2.058 -5.572 1.00 0.00 C ATOM 192 SG CYS A 14 3.779 -0.877 -4.402 1.00 0.00 S ATOM 0 H CYS A 14 1.263 -2.822 -3.862 1.00 0.00 H new ATOM 0 HA CYS A 14 1.295 -0.859 -5.990 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.248 -3.074 -5.243 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.489 -1.932 -6.551 1.00 0.00 H new