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+ -150:sc= 0.125 (180deg=0.0114) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.38) 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 5.076 15.942 -10.296 1.00 0.00 N ATOM 2 CA CYS A 1 5.395 17.381 -10.422 1.00 0.00 C ATOM 3 C CYS A 1 5.989 17.732 -11.811 1.00 0.00 C ATOM 4 O CYS A 1 6.717 16.945 -12.427 1.00 0.00 O ATOM 5 CB CYS A 1 6.355 17.813 -9.295 1.00 0.00 C ATOM 6 SG CYS A 1 7.947 16.974 -9.428 1.00 0.00 S ATOM 0 H1 CYS A 1 4.273 15.820 -9.646 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.826 15.559 -11.230 1.00 0.00 H new ATOM 0 H3 CYS A 1 5.904 15.434 -9.923 1.00 0.00 H new ATOM 0 HA CYS A 1 4.460 17.933 -10.328 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.506 18.892 -9.337 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.905 17.592 -8.327 1.00 0.00 H new ATOM 13 N ALA A 2 5.718 18.972 -12.257 1.00 0.00 N ATOM 14 CA ALA A 2 6.373 19.564 -13.454 1.00 0.00 C ATOM 15 C ALA A 2 7.867 19.986 -13.285 1.00 0.00 C ATOM 16 O ALA A 2 8.622 19.865 -14.255 1.00 0.00 O ATOM 17 CB ALA A 2 5.524 20.760 -13.928 1.00 0.00 C ATOM 0 H ALA A 2 5.046 19.593 -11.807 1.00 0.00 H new ATOM 0 HA ALA A 2 6.415 18.768 -14.198 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.987 21.210 -14.806 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.521 20.416 -14.182 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.462 21.501 -13.131 1.00 0.00 H new ATOM 23 N ASN A 3 8.293 20.492 -12.104 1.00 0.00 N ATOM 24 CA ASN A 3 9.662 21.050 -11.908 1.00 0.00 C ATOM 25 C ASN A 3 10.782 19.975 -11.676 1.00 0.00 C ATOM 26 O ASN A 3 10.480 18.914 -11.118 1.00 0.00 O ATOM 27 CB ASN A 3 9.673 22.140 -10.803 1.00 0.00 C ATOM 28 CG ASN A 3 9.407 21.700 -9.345 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.327 21.338 -8.613 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.161 21.725 -8.898 1.00 0.00 N ATOM 0 H ASN A 3 7.710 20.528 -11.267 1.00 0.00 H new ATOM 0 HA ASN A 3 9.920 21.516 -12.859 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.645 22.633 -10.831 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.927 22.890 -11.067 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.957 21.443 -7.939 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.405 22.027 -9.512 1.00 0.00 H new ATOM 37 N PRO A 4 12.082 20.223 -12.021 1.00 0.00 N ATOM 38 CA PRO A 4 13.225 19.329 -11.694 1.00 0.00 C ATOM 39 C PRO A 4 13.454 18.940 -10.199 1.00 0.00 C ATOM 40 O PRO A 4 13.490 17.744 -9.898 1.00 0.00 O ATOM 41 CB PRO A 4 14.411 20.105 -12.311 1.00 0.00 C ATOM 42 CG PRO A 4 13.831 20.966 -13.420 1.00 0.00 C ATOM 43 CD PRO A 4 12.538 21.400 -12.786 1.00 0.00 C ATOM 0 HA PRO A 4 13.054 18.328 -12.091 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.905 20.721 -11.559 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.161 19.419 -12.704 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.474 21.810 -13.668 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.673 20.404 -14.341 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.686 22.262 -12.136 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.806 21.691 -13.539 1.00 0.00 H new ATOM 51 N ALA A 5 13.611 19.925 -9.288 1.00 0.00 N ATOM 52 CA ALA A 5 13.931 19.670 -7.861 1.00 0.00 C ATOM 53 C ALA A 5 12.649 19.788 -6.987 1.00 0.00 C ATOM 54 O ALA A 5 12.395 20.828 -6.369 1.00 0.00 O ATOM 55 CB ALA A 5 15.046 20.651 -7.440 1.00 0.00 C ATOM 0 H ALA A 5 13.521 20.915 -9.516 1.00 0.00 H new ATOM 0 HA ALA A 5 14.296 18.653 -7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.301 20.485 -6.393 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.928 20.486 -8.059 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.697 21.676 -7.570 1.00 0.00 H new ATOM 61 N CYS A 6 11.836 18.710 -6.945 1.00 0.00 N ATOM 62 CA CYS A 6 10.546 18.701 -6.204 1.00 0.00 C ATOM 63 C CYS A 6 10.723 18.447 -4.677 1.00 0.00 C ATOM 64 O CYS A 6 10.445 19.357 -3.889 1.00 0.00 O ATOM 65 CB CYS A 6 9.574 17.711 -6.883 1.00 0.00 C ATOM 66 SG CYS A 6 9.359 18.132 -8.622 1.00 0.00 S ATOM 0 H CYS A 6 12.047 17.830 -7.416 1.00 0.00 H new ATOM 0 HA CYS A 6 10.107 19.697 -6.257 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.959 16.695 -6.793 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.610 17.733 -6.375 1.00 0.00 H new ATOM 71 N GLY A 7 11.181 17.249 -4.262 1.00 0.00 N ATOM 72 CA GLY A 7 11.377 16.925 -2.834 1.00 0.00 C ATOM 73 C GLY A 7 11.932 15.503 -2.585 1.00 0.00 C ATOM 74 O GLY A 7 12.171 14.718 -3.512 1.00 0.00 O ATOM 0 H GLY A 7 11.423 16.488 -4.897 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.060 17.653 -2.397 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.425 17.029 -2.314 1.00 0.00 H new ATOM 78 N ARG A 8 12.128 15.180 -1.293 1.00 0.00 N ATOM 79 CA ARG A 8 12.656 13.861 -0.853 1.00 0.00 C ATOM 80 C ARG A 8 11.451 12.913 -0.591 1.00 0.00 C ATOM 81 O ARG A 8 10.779 13.009 0.443 1.00 0.00 O ATOM 82 CB ARG A 8 13.568 14.075 0.387 1.00 0.00 C ATOM 83 CG ARG A 8 14.341 12.816 0.841 1.00 0.00 C ATOM 84 CD ARG A 8 15.253 13.083 2.053 1.00 0.00 C ATOM 85 NE ARG A 8 15.974 11.851 2.456 1.00 0.00 N ATOM 86 CZ ARG A 8 16.841 11.778 3.484 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.157 12.808 4.268 1.00 0.00 N ATOM 88 NH2 ARG A 8 17.413 10.614 3.732 1.00 0.00 N ATOM 0 H ARG A 8 11.928 15.818 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 8 13.274 13.388 -1.616 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.285 14.865 0.162 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.955 14.428 1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.630 12.029 1.093 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.944 12.447 0.012 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.971 13.865 1.807 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.656 13.449 2.888 1.00 0.00 H new ATOM 0 HE ARG A 8 15.802 11.002 1.918 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.733 13.721 4.106 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.823 12.683 5.031 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.193 9.804 3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.074 10.525 4.503 1.00 0.00 H new ATOM 102 N HIS A 9 11.177 12.031 -1.568 1.00 0.00 N ATOM 103 CA HIS A 9 9.964 11.168 -1.575 1.00 0.00 C ATOM 104 C HIS A 9 10.367 9.712 -1.946 1.00 0.00 C ATOM 105 O HIS A 9 10.349 8.848 -1.064 1.00 0.00 O ATOM 106 CB HIS A 9 8.850 11.768 -2.485 1.00 0.00 C ATOM 107 CG HIS A 9 8.189 13.052 -1.972 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.306 13.116 -0.902 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.407 14.342 -2.493 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.074 14.465 -0.863 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.686 15.282 -1.777 1.00 0.00 N ATOM 0 H HIS A 9 11.783 11.890 -2.376 1.00 0.00 H new ATOM 0 HA HIS A 9 9.526 11.133 -0.578 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.279 11.970 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.076 11.014 -2.624 1.00 0.00 H new ATOM 0 HD2 HIS A 9 9.047 14.566 -3.333 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.413 14.882 -0.117 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.627 16.293 -1.896 1.00 0.00 H new ATOM 120 N TYR A 10 10.733 9.435 -3.219 1.00 0.00 N ATOM 121 CA TYR A 10 11.117 8.076 -3.680 1.00 0.00 C ATOM 122 C TYR A 10 12.649 7.853 -3.506 1.00 0.00 C ATOM 123 O TYR A 10 13.467 8.647 -3.984 1.00 0.00 O ATOM 124 CB TYR A 10 10.651 7.903 -5.156 1.00 0.00 C ATOM 125 CG TYR A 10 10.933 6.517 -5.771 1.00 0.00 C ATOM 126 CD1 TYR A 10 10.179 5.402 -5.386 1.00 0.00 C ATOM 127 CD2 TYR A 10 11.998 6.350 -6.663 1.00 0.00 C ATOM 128 CE1 TYR A 10 10.495 4.137 -5.880 1.00 0.00 C ATOM 129 CE2 TYR A 10 12.310 5.085 -7.156 1.00 0.00 C ATOM 130 CZ TYR A 10 11.561 3.979 -6.763 1.00 0.00 C ATOM 131 OH TYR A 10 11.885 2.731 -7.231 1.00 0.00 O ATOM 0 H TYR A 10 10.771 10.142 -3.954 1.00 0.00 H new ATOM 0 HA TYR A 10 10.626 7.314 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.579 8.095 -5.208 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.141 8.661 -5.767 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.350 5.522 -4.704 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.581 7.206 -6.971 1.00 0.00 H new ATOM 0 HE1 TYR A 10 9.913 3.279 -5.578 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.134 4.962 -7.844 1.00 0.00 H new ATOM 0 HH TYR A 10 12.652 2.798 -7.838 1.00 0.00 H new ATOM 141 N SER A 11 13.003 6.714 -2.883 1.00 0.00 N ATOM 142 CA SER A 11 14.399 6.209 -2.846 1.00 0.00 C ATOM 143 C SER A 11 14.608 5.212 -4.020 1.00 0.00 C ATOM 144 O SER A 11 13.990 4.148 -4.095 1.00 0.00 O ATOM 145 CB SER A 11 14.657 5.559 -1.468 1.00 0.00 C ATOM 146 OG SER A 11 16.017 5.157 -1.347 1.00 0.00 O ATOM 0 H SER A 11 12.338 6.117 -2.392 1.00 0.00 H new ATOM 0 HA SER A 11 15.116 7.020 -2.971 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.410 6.265 -0.675 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.005 4.695 -1.340 1.00 0.00 H new ATOM 0 HG SER A 11 16.161 4.749 -0.467 1.00 0.00 H new