USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 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 4 ASN : amide:sc= -0.552 K(o=-0.55,f=-2.4!) USER MOD Single : A 10 HIS :FLIP no HE2:sc= -0.0485 F(o=-0.63,f=-0.049) USER MOD Single : A 11 TYR OH : rot 180:sc= -0.153 USER MOD ----------------------------------------------------------------- ATOM 28 N CYS A 3 -3.292 0.750 4.785 1.00 0.00 N ATOM 29 CA CYS A 3 -2.651 -0.603 4.924 1.00 0.00 C ATOM 30 C CYS A 3 -3.585 -1.668 4.338 1.00 0.00 C ATOM 31 O CYS A 3 -4.176 -2.456 5.050 1.00 0.00 O ATOM 32 CB CYS A 3 -2.374 -0.844 6.426 1.00 0.00 C ATOM 33 SG CYS A 3 -0.857 -0.122 7.103 1.00 0.00 S ATOM 0 HA CYS A 3 -1.709 -0.657 4.378 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.219 -0.454 6.994 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.344 -1.920 6.598 1.00 0.00 H new ATOM 38 N ASN A 4 -3.675 -1.632 3.034 1.00 0.00 N ATOM 39 CA ASN A 4 -4.550 -2.585 2.300 1.00 0.00 C ATOM 40 C ASN A 4 -3.828 -3.635 1.424 1.00 0.00 C ATOM 41 O ASN A 4 -3.094 -3.271 0.530 1.00 0.00 O ATOM 42 CB ASN A 4 -5.488 -1.773 1.432 1.00 0.00 C ATOM 43 CG ASN A 4 -4.720 -0.686 0.665 1.00 0.00 C ATOM 44 OD1 ASN A 4 -4.339 0.327 1.214 1.00 0.00 O ATOM 45 ND2 ASN A 4 -4.472 -0.861 -0.603 1.00 0.00 N ATOM 0 H ASN A 4 -3.171 -0.972 2.441 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.063 -3.172 3.062 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -5.998 -2.430 0.727 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -6.257 -1.312 2.052 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.961 -0.149 -1.126 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.789 -1.710 -1.072 1.00 0.00 H new ATOM 52 N PRO A 5 -4.052 -4.903 1.681 1.00 0.00 N ATOM 53 CA PRO A 5 -4.953 -5.408 2.752 1.00 0.00 C ATOM 54 C PRO A 5 -4.285 -5.240 4.128 1.00 0.00 C ATOM 55 O PRO A 5 -4.958 -5.261 5.140 1.00 0.00 O ATOM 56 CB PRO A 5 -5.212 -6.860 2.401 1.00 0.00 C ATOM 57 CG PRO A 5 -4.064 -7.294 1.472 1.00 0.00 C ATOM 58 CD PRO A 5 -3.416 -6.013 0.911 1.00 0.00 C ATOM 0 HA PRO A 5 -5.892 -4.858 2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.240 -7.478 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.176 -6.974 1.906 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.331 -7.887 2.019 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.441 -7.920 0.663 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.335 -6.022 1.048 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.601 -5.911 -0.158 1.00 0.00 H new ATOM 66 N ALA A 6 -2.981 -5.075 4.116 1.00 0.00 N ATOM 67 CA ALA A 6 -2.216 -4.902 5.389 1.00 0.00 C ATOM 68 C ALA A 6 -0.794 -4.359 5.158 1.00 0.00 C ATOM 69 O ALA A 6 0.177 -5.092 5.181 1.00 0.00 O ATOM 70 CB ALA A 6 -2.143 -6.248 6.082 1.00 0.00 C ATOM 0 H ALA A 6 -2.412 -5.053 3.270 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.736 -4.167 6.004 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.589 -6.147 7.015 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -3.151 -6.602 6.296 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.637 -6.964 5.434 1.00 0.00 H new ATOM 76 N CYS A 7 -0.738 -3.072 4.940 1.00 0.00 N ATOM 77 CA CYS A 7 0.546 -2.338 4.695 1.00 0.00 C ATOM 78 C CYS A 7 1.467 -3.106 3.721 1.00 0.00 C ATOM 79 O CYS A 7 2.661 -3.195 3.929 1.00 0.00 O ATOM 80 CB CYS A 7 1.256 -2.125 6.059 1.00 0.00 C ATOM 81 SG CYS A 7 0.253 -1.757 7.522 1.00 0.00 S ATOM 0 H CYS A 7 -1.563 -2.473 4.921 1.00 0.00 H new ATOM 0 HA CYS A 7 0.323 -1.378 4.230 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.834 -3.024 6.273 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.969 -1.310 5.935 1.00 0.00 H new ATOM 86 N GLY A 8 0.875 -3.644 2.682 1.00 0.00 N ATOM 87 CA GLY A 8 1.652 -4.415 1.655 1.00 0.00 C ATOM 88 C GLY A 8 2.757 -3.533 1.087 1.00 0.00 C ATOM 89 O GLY A 8 3.931 -3.793 1.271 1.00 0.00 O ATOM 0 H GLY A 8 -0.126 -3.582 2.498 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.082 -5.310 2.105 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.989 -4.747 0.855 1.00 0.00 H new ATOM 93 N ARG A 9 2.316 -2.508 0.411 1.00 0.00 N ATOM 94 CA ARG A 9 3.247 -1.528 -0.218 1.00 0.00 C ATOM 95 C ARG A 9 3.319 -0.296 0.702 1.00 0.00 C ATOM 96 O ARG A 9 3.585 0.805 0.262 1.00 0.00 O ATOM 97 CB ARG A 9 2.685 -1.171 -1.612 1.00 0.00 C ATOM 98 CG ARG A 9 2.326 -2.463 -2.400 1.00 0.00 C ATOM 99 CD ARG A 9 3.536 -3.409 -2.510 1.00 0.00 C ATOM 100 NE ARG A 9 3.145 -4.561 -3.379 1.00 0.00 N ATOM 101 CZ ARG A 9 3.963 -5.561 -3.596 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.151 -5.575 -3.051 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.556 -6.531 -4.365 1.00 0.00 N ATOM 0 H ARG A 9 1.327 -2.304 0.265 1.00 0.00 H new ATOM 0 HA ARG A 9 4.253 -1.928 -0.343 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.799 -0.545 -1.504 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.420 -0.590 -2.169 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.504 -2.978 -1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.978 -2.197 -3.398 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.392 -2.885 -2.935 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.835 -3.761 -1.523 1.00 0.00 H new ATOM 0 HE ARG A 9 2.222 -4.569 -3.812 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.447 -4.804 -2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.782 -6.357 -3.224 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.624 -6.497 -4.778 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.169 -7.324 -4.554 1.00 0.00 H new ATOM 117 N HIS A 10 3.071 -0.552 1.966 1.00 0.00 N ATOM 118 CA HIS A 10 3.084 0.498 3.032 1.00 0.00 C ATOM 119 C HIS A 10 2.144 1.639 2.630 1.00 0.00 C ATOM 120 O HIS A 10 2.554 2.758 2.384 1.00 0.00 O ATOM 121 CB HIS A 10 4.535 1.048 3.223 1.00 0.00 C ATOM 122 CG HIS A 10 5.565 -0.059 3.493 1.00 0.00 C ATOM 123 ND1 HIS A 10 5.448 -1.435 3.594 1.00 0.00 N flip ATOM 124 CD2 HIS A 10 6.825 0.160 3.682 1.00 0.00 C flip ATOM 125 CE1 HIS A 10 6.623 -1.980 3.837 1.00 0.00 C flip ATOM 126 NE2 HIS A 10 7.442 -0.960 3.883 1.00 0.00 N flip ATOM 0 H HIS A 10 2.851 -1.486 2.313 1.00 0.00 H new ATOM 0 HA HIS A 10 2.747 0.062 3.973 1.00 0.00 H new ATOM 0 HB2 HIS A 10 4.829 1.600 2.330 1.00 0.00 H new ATOM 0 HB3 HIS A 10 4.544 1.755 4.053 1.00 0.00 H new ATOM 0 HD1 HIS A 10 4.575 -1.954 3.494 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.293 1.133 3.673 1.00 0.00 H new ATOM 0 HE1 HIS A 10 6.856 -3.026 3.968 1.00 0.00 H new ATOM 134 N TYR A 11 0.887 1.290 2.577 1.00 0.00 N ATOM 135 CA TYR A 11 -0.167 2.263 2.201 1.00 0.00 C ATOM 136 C TYR A 11 -0.260 3.419 3.206 1.00 0.00 C ATOM 137 O TYR A 11 0.202 3.324 4.326 1.00 0.00 O ATOM 138 CB TYR A 11 -1.496 1.513 2.116 1.00 0.00 C ATOM 139 CG TYR A 11 -1.341 0.365 1.102 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.603 0.608 -0.228 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.931 -0.904 1.477 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.462 -0.382 -1.174 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.790 -1.890 0.528 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.053 -1.639 -0.799 1.00 0.00 C ATOM 145 OH TYR A 11 -0.910 -2.638 -1.741 1.00 0.00 O ATOM 0 H TYR A 11 0.544 0.352 2.783 1.00 0.00 H new ATOM 0 HA TYR A 11 0.081 2.708 1.237 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.773 1.120 3.094 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -2.294 2.188 1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.925 1.592 -0.534 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.722 -1.119 2.514 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.673 -0.171 -2.212 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.468 -2.876 0.829 1.00 0.00 H new ATOM 0 HH TYR A 11 -0.613 -3.462 -1.302 1.00 0.00 H new