USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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+ -149:sc= 0.134 (180deg=0.0132) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.121 15.924 -10.301 1.00 0.00 N ATOM 2 CA CYS A 1 5.431 17.365 -10.423 1.00 0.00 C ATOM 3 C CYS A 1 6.015 17.724 -11.814 1.00 0.00 C ATOM 4 O CYS A 1 6.757 16.949 -12.429 1.00 0.00 O ATOM 5 CB CYS A 1 6.394 17.799 -9.299 1.00 0.00 C ATOM 6 SG CYS A 1 7.986 16.959 -9.433 1.00 0.00 S ATOM 0 H1 CYS A 1 4.312 15.796 -9.660 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.885 15.539 -11.238 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.948 15.422 -9.919 1.00 0.00 H new ATOM 0 HA CYS A 1 4.493 17.912 -10.321 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.545 18.878 -9.344 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.946 17.580 -8.330 1.00 0.00 H new ATOM 13 N ALA A 2 5.721 18.958 -12.262 1.00 0.00 N ATOM 14 CA ALA A 2 6.367 19.561 -13.458 1.00 0.00 C ATOM 15 C ALA A 2 7.855 20.003 -13.288 1.00 0.00 C ATOM 16 O ALA A 2 8.613 19.894 -14.258 1.00 0.00 O ATOM 17 CB ALA A 2 5.502 20.747 -13.929 1.00 0.00 C ATOM 0 H ALA A 2 5.036 19.567 -11.814 1.00 0.00 H new ATOM 0 HA ALA A 2 6.419 18.767 -14.203 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.959 21.204 -14.807 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.504 20.391 -14.183 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.431 21.485 -13.130 1.00 0.00 H new ATOM 23 N ASN A 3 8.274 20.510 -12.105 1.00 0.00 N ATOM 24 CA ASN A 3 9.643 21.065 -11.898 1.00 0.00 C ATOM 25 C ASN A 3 10.762 19.985 -11.674 1.00 0.00 C ATOM 26 O ASN A 3 10.445 18.899 -11.176 1.00 0.00 O ATOM 27 CB ASN A 3 9.639 22.141 -10.778 1.00 0.00 C ATOM 28 CG ASN A 3 9.385 21.677 -9.325 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.314 21.318 -8.603 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.141 21.680 -8.872 1.00 0.00 N ATOM 0 H ASN A 3 7.685 20.548 -11.273 1.00 0.00 H new ATOM 0 HA ASN A 3 9.914 21.542 -12.840 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.602 22.651 -10.802 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.880 22.882 -11.029 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.946 21.383 -7.916 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.378 21.980 -9.479 1.00 0.00 H new ATOM 37 N PRO A 4 12.073 20.246 -11.969 1.00 0.00 N ATOM 38 CA PRO A 4 13.189 19.304 -11.681 1.00 0.00 C ATOM 39 C PRO A 4 13.425 18.918 -10.186 1.00 0.00 C ATOM 40 O PRO A 4 13.402 17.725 -9.868 1.00 0.00 O ATOM 41 CB PRO A 4 14.405 19.944 -12.369 1.00 0.00 C ATOM 42 CG PRO A 4 13.874 21.071 -13.250 1.00 0.00 C ATOM 43 CD PRO A 4 12.543 21.470 -12.648 1.00 0.00 C ATOM 0 HA PRO A 4 12.951 18.314 -12.071 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.108 20.330 -11.630 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.943 19.208 -12.966 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.565 21.914 -13.266 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.753 20.738 -14.281 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.655 22.297 -11.947 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.840 21.795 -13.415 1.00 0.00 H new ATOM 51 N ALA A 5 13.650 19.905 -9.291 1.00 0.00 N ATOM 52 CA ALA A 5 13.962 19.652 -7.861 1.00 0.00 C ATOM 53 C ALA A 5 12.678 19.785 -6.991 1.00 0.00 C ATOM 54 O ALA A 5 12.427 20.832 -6.383 1.00 0.00 O ATOM 55 CB ALA A 5 15.085 20.622 -7.439 1.00 0.00 C ATOM 0 H ALA A 5 13.621 20.895 -9.534 1.00 0.00 H new ATOM 0 HA ALA A 5 14.316 18.632 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.334 20.457 -6.391 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.968 20.446 -8.053 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.748 21.650 -7.574 1.00 0.00 H new ATOM 61 N CYS A 6 11.861 18.712 -6.941 1.00 0.00 N ATOM 62 CA CYS A 6 10.567 18.713 -6.209 1.00 0.00 C ATOM 63 C CYS A 6 10.724 18.475 -4.677 1.00 0.00 C ATOM 64 O CYS A 6 10.396 19.378 -3.901 1.00 0.00 O ATOM 65 CB CYS A 6 9.612 17.708 -6.889 1.00 0.00 C ATOM 66 SG CYS A 6 9.400 18.118 -8.632 1.00 0.00 S ATOM 0 H CYS A 6 12.072 17.826 -7.401 1.00 0.00 H new ATOM 0 HA CYS A 6 10.130 19.710 -6.271 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.009 16.698 -6.793 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.645 17.719 -6.386 1.00 0.00 H new ATOM 71 N GLY A 7 11.216 17.296 -4.245 1.00 0.00 N ATOM 72 CA GLY A 7 11.386 16.984 -2.811 1.00 0.00 C ATOM 73 C GLY A 7 12.039 15.607 -2.544 1.00 0.00 C ATOM 74 O GLY A 7 12.396 14.858 -3.461 1.00 0.00 O ATOM 0 H GLY A 7 11.503 16.543 -4.870 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.996 17.760 -2.350 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.411 17.014 -2.324 1.00 0.00 H new ATOM 78 N ARG A 8 12.184 15.283 -1.245 1.00 0.00 N ATOM 79 CA ARG A 8 12.798 14.005 -0.788 1.00 0.00 C ATOM 80 C ARG A 8 11.670 12.949 -0.625 1.00 0.00 C ATOM 81 O ARG A 8 10.901 12.983 0.343 1.00 0.00 O ATOM 82 CB ARG A 8 13.591 14.208 0.533 1.00 0.00 C ATOM 83 CG ARG A 8 14.880 15.050 0.402 1.00 0.00 C ATOM 84 CD ARG A 8 15.640 15.185 1.734 1.00 0.00 C ATOM 85 NE ARG A 8 16.869 15.999 1.564 1.00 0.00 N ATOM 86 CZ ARG A 8 17.734 16.288 2.555 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.590 15.877 3.814 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.790 17.025 2.262 1.00 0.00 N ATOM 0 H ARG A 8 11.884 15.889 -0.482 1.00 0.00 H new ATOM 0 HA ARG A 8 13.516 13.652 -1.529 1.00 0.00 H new ATOM 0 HB2 ARG A 8 12.936 14.686 1.262 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.854 13.229 0.934 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.534 14.592 -0.340 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.624 16.043 0.032 1.00 0.00 H new ATOM 0 HD2 ARG A 8 14.994 15.647 2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.903 14.196 2.109 1.00 0.00 H new ATOM 0 HE ARG A 8 17.072 16.364 0.634 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.786 15.307 4.076 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.284 16.132 4.516 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.931 17.357 1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.464 17.262 2.990 1.00 0.00 H new ATOM 102 N HIS A 9 11.565 12.047 -1.617 1.00 0.00 N ATOM 103 CA HIS A 9 10.448 11.065 -1.716 1.00 0.00 C ATOM 104 C HIS A 9 10.996 9.663 -2.107 1.00 0.00 C ATOM 105 O HIS A 9 10.886 8.737 -1.297 1.00 0.00 O ATOM 106 CB HIS A 9 9.321 11.559 -2.674 1.00 0.00 C ATOM 107 CG HIS A 9 8.511 12.764 -2.186 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.551 12.717 -1.184 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.646 14.084 -2.660 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.193 14.038 -1.132 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.791 14.933 -1.978 1.00 0.00 N ATOM 0 H HIS A 9 12.244 11.971 -2.374 1.00 0.00 H new ATOM 0 HA HIS A 9 9.983 10.974 -0.735 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.771 11.813 -3.634 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.634 10.732 -2.853 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.321 14.390 -3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.444 14.371 -0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.648 15.938 -2.077 1.00 0.00 H new ATOM 120 N TYR A 10 11.553 9.495 -3.328 1.00 0.00 N ATOM 121 CA TYR A 10 12.023 8.178 -3.839 1.00 0.00 C ATOM 122 C TYR A 10 13.437 8.380 -4.445 1.00 0.00 C ATOM 123 O TYR A 10 13.594 9.043 -5.478 1.00 0.00 O ATOM 124 CB TYR A 10 11.036 7.588 -4.891 1.00 0.00 C ATOM 125 CG TYR A 10 9.659 7.166 -4.341 1.00 0.00 C ATOM 126 CD1 TYR A 10 9.504 5.939 -3.686 1.00 0.00 C ATOM 127 CD2 TYR A 10 8.556 8.018 -4.469 1.00 0.00 C ATOM 128 CE1 TYR A 10 8.265 5.571 -3.165 1.00 0.00 C ATOM 129 CE2 TYR A 10 7.319 7.650 -3.945 1.00 0.00 C ATOM 130 CZ TYR A 10 7.173 6.427 -3.295 1.00 0.00 C ATOM 131 OH TYR A 10 5.953 6.065 -2.780 1.00 0.00 O ATOM 0 H TYR A 10 11.691 10.261 -3.987 1.00 0.00 H new ATOM 0 HA TYR A 10 12.066 7.458 -3.022 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.883 8.328 -5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.504 6.721 -5.357 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.349 5.274 -3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.665 8.965 -4.976 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.151 4.623 -2.661 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.473 8.314 -4.043 1.00 0.00 H new ATOM 0 HH TYR A 10 5.300 6.775 -2.955 1.00 0.00 H new ATOM 141 N SER A 11 14.461 7.802 -3.787 1.00 0.00 N ATOM 142 CA SER A 11 15.875 7.887 -4.242 1.00 0.00 C ATOM 143 C SER A 11 16.600 6.542 -3.950 1.00 0.00 C ATOM 144 O SER A 11 16.887 5.780 -4.873 1.00 0.00 O ATOM 145 CB SER A 11 16.568 9.142 -3.651 1.00 0.00 C ATOM 146 OG SER A 11 17.885 9.285 -4.169 1.00 0.00 O ATOM 0 H SER A 11 14.339 7.264 -2.929 1.00 0.00 H new ATOM 0 HA SER A 11 15.921 8.026 -5.322 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.982 10.031 -3.886 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.607 9.063 -2.565 1.00 0.00 H new ATOM 0 HG SER A 11 18.303 10.084 -3.784 1.00 0.00 H new