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+ -148:sc= 0.328 (180deg=0.0345) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) 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 33:sc= 0.0747 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.265 16.677 -10.036 1.00 0.00 N ATOM 2 CA CYS A 1 5.023 17.939 -10.184 1.00 0.00 C ATOM 3 C CYS A 1 5.916 17.915 -11.451 1.00 0.00 C ATOM 4 O CYS A 1 6.651 16.953 -11.703 1.00 0.00 O ATOM 5 CB CYS A 1 5.838 18.234 -8.910 1.00 0.00 C ATOM 6 SG CYS A 1 6.915 16.855 -8.460 1.00 0.00 S ATOM 0 H1 CYS A 1 3.350 16.873 -9.583 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.104 16.257 -10.974 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.808 16.013 -9.447 1.00 0.00 H new ATOM 0 HA CYS A 1 4.310 18.753 -10.316 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.441 19.129 -9.064 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.157 18.446 -8.085 1.00 0.00 H new ATOM 13 N ALA A 2 5.855 19.010 -12.230 1.00 0.00 N ATOM 14 CA ALA A 2 6.645 19.169 -13.483 1.00 0.00 C ATOM 15 C ALA A 2 8.134 19.603 -13.313 1.00 0.00 C ATOM 16 O ALA A 2 8.976 19.140 -14.089 1.00 0.00 O ATOM 17 CB ALA A 2 5.899 20.158 -14.400 1.00 0.00 C ATOM 0 H ALA A 2 5.261 19.812 -12.017 1.00 0.00 H new ATOM 0 HA ALA A 2 6.719 18.172 -13.918 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.460 20.290 -15.325 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.908 19.765 -14.629 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.800 21.119 -13.895 1.00 0.00 H new ATOM 23 N ASN A 3 8.460 20.487 -12.345 1.00 0.00 N ATOM 24 CA ASN A 3 9.823 21.074 -12.193 1.00 0.00 C ATOM 25 C ASN A 3 10.894 20.052 -11.666 1.00 0.00 C ATOM 26 O ASN A 3 10.532 19.177 -10.870 1.00 0.00 O ATOM 27 CB ASN A 3 9.758 22.306 -11.244 1.00 0.00 C ATOM 28 CG ASN A 3 9.042 23.546 -11.821 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.577 24.251 -12.675 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.830 23.835 -11.370 1.00 0.00 N ATOM 0 H ASN A 3 7.794 20.817 -11.646 1.00 0.00 H new ATOM 0 HA ASN A 3 10.147 21.372 -13.190 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.252 22.010 -10.325 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.775 22.588 -10.972 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.332 24.649 -11.731 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.395 23.244 -10.662 1.00 0.00 H new ATOM 37 N PRO A 4 12.207 20.128 -12.049 1.00 0.00 N ATOM 38 CA PRO A 4 13.252 19.168 -11.587 1.00 0.00 C ATOM 39 C PRO A 4 13.613 19.159 -10.067 1.00 0.00 C ATOM 40 O PRO A 4 13.911 18.081 -9.544 1.00 0.00 O ATOM 41 CB PRO A 4 14.451 19.507 -12.495 1.00 0.00 C ATOM 42 CG PRO A 4 14.256 20.969 -12.899 1.00 0.00 C ATOM 43 CD PRO A 4 12.739 21.136 -12.991 1.00 0.00 C ATOM 0 HA PRO A 4 12.884 18.146 -11.676 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.395 19.368 -11.967 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.477 18.858 -13.370 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.687 21.646 -12.162 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.739 21.186 -13.852 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.431 22.144 -12.712 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.380 20.962 -14.005 1.00 0.00 H new ATOM 51 N ALA A 5 13.568 20.313 -9.365 1.00 0.00 N ATOM 52 CA ALA A 5 13.720 20.370 -7.888 1.00 0.00 C ATOM 53 C ALA A 5 12.340 20.154 -7.190 1.00 0.00 C ATOM 54 O ALA A 5 11.669 21.115 -6.797 1.00 0.00 O ATOM 55 CB ALA A 5 14.379 21.718 -7.527 1.00 0.00 C ATOM 0 H ALA A 5 13.427 21.225 -9.799 1.00 0.00 H new ATOM 0 HA ALA A 5 14.364 19.568 -7.527 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.502 21.785 -6.446 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.355 21.786 -8.008 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.746 22.536 -7.872 1.00 0.00 H new ATOM 61 N CYS A 6 11.920 18.877 -7.062 1.00 0.00 N ATOM 62 CA CYS A 6 10.604 18.492 -6.486 1.00 0.00 C ATOM 63 C CYS A 6 10.806 17.511 -5.295 1.00 0.00 C ATOM 64 O CYS A 6 10.577 17.915 -4.151 1.00 0.00 O ATOM 65 CB CYS A 6 9.689 17.967 -7.617 1.00 0.00 C ATOM 66 SG CYS A 6 8.109 17.406 -6.954 1.00 0.00 S ATOM 0 H CYS A 6 12.483 18.078 -7.355 1.00 0.00 H new ATOM 0 HA CYS A 6 10.091 19.353 -6.058 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.521 18.755 -8.351 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.182 17.146 -8.138 1.00 0.00 H new ATOM 71 N GLY A 7 11.225 16.253 -5.543 1.00 0.00 N ATOM 72 CA GLY A 7 11.435 15.260 -4.470 1.00 0.00 C ATOM 73 C GLY A 7 12.014 13.913 -4.966 1.00 0.00 C ATOM 74 O GLY A 7 12.278 13.709 -6.156 1.00 0.00 O ATOM 0 H GLY A 7 11.425 15.901 -6.479 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.110 15.682 -3.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.485 15.074 -3.970 1.00 0.00 H new ATOM 78 N ARG A 8 12.206 12.984 -4.010 1.00 0.00 N ATOM 79 CA ARG A 8 12.770 11.636 -4.285 1.00 0.00 C ATOM 80 C ARG A 8 11.600 10.666 -4.616 1.00 0.00 C ATOM 81 O ARG A 8 10.867 10.226 -3.724 1.00 0.00 O ATOM 82 CB ARG A 8 13.622 11.192 -3.063 1.00 0.00 C ATOM 83 CG ARG A 8 14.432 9.894 -3.281 1.00 0.00 C ATOM 84 CD ARG A 8 15.281 9.510 -2.055 1.00 0.00 C ATOM 85 NE ARG A 8 16.039 8.260 -2.305 1.00 0.00 N ATOM 86 CZ ARG A 8 16.864 7.678 -1.413 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.100 8.158 -0.192 1.00 0.00 N ATOM 88 NH2 ARG A 8 17.477 6.564 -1.769 1.00 0.00 N ATOM 0 H ARG A 8 11.978 13.139 -3.028 1.00 0.00 H new ATOM 0 HA ARG A 8 13.435 11.639 -5.149 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.312 11.996 -2.806 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.961 11.053 -2.207 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.747 9.078 -3.514 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.085 10.019 -4.145 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.973 10.319 -1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.635 9.380 -1.187 1.00 0.00 H new ATOM 0 HE ARG A 8 15.928 7.810 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.643 9.017 0.116 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.737 7.667 0.435 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.319 6.169 -2.696 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.108 6.098 -1.117 1.00 0.00 H new ATOM 102 N HIS A 9 11.427 10.384 -5.920 1.00 0.00 N ATOM 103 CA HIS A 9 10.263 9.619 -6.443 1.00 0.00 C ATOM 104 C HIS A 9 10.763 8.527 -7.433 1.00 0.00 C ATOM 105 O HIS A 9 10.726 7.345 -7.079 1.00 0.00 O ATOM 106 CB HIS A 9 9.186 10.573 -7.043 1.00 0.00 C ATOM 107 CG HIS A 9 8.434 11.448 -6.034 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.656 12.807 -5.858 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.453 10.999 -5.128 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.782 13.063 -4.835 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.015 12.045 -4.333 1.00 0.00 N ATOM 0 H HIS A 9 12.083 10.675 -6.644 1.00 0.00 H new ATOM 0 HA HIS A 9 9.760 9.101 -5.627 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.670 11.224 -7.771 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.458 9.972 -7.588 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.093 9.983 -5.063 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.698 14.060 -4.427 1.00 0.00 H new ATOM 0 HE2 HIS A 9 6.320 12.055 -3.587 1.00 0.00 H new ATOM 120 N TYR A 10 11.232 8.903 -8.644 1.00 0.00 N ATOM 121 CA TYR A 10 11.722 7.940 -9.663 1.00 0.00 C ATOM 122 C TYR A 10 13.248 7.684 -9.483 1.00 0.00 C ATOM 123 O TYR A 10 14.053 8.622 -9.460 1.00 0.00 O ATOM 124 CB TYR A 10 11.372 8.491 -11.077 1.00 0.00 C ATOM 125 CG TYR A 10 11.777 7.578 -12.253 1.00 0.00 C ATOM 126 CD1 TYR A 10 11.062 6.406 -12.522 1.00 0.00 C ATOM 127 CD2 TYR A 10 12.913 7.878 -13.013 1.00 0.00 C ATOM 128 CE1 TYR A 10 11.483 5.542 -13.530 1.00 0.00 C ATOM 129 CE2 TYR A 10 13.332 7.014 -14.022 1.00 0.00 C ATOM 130 CZ TYR A 10 12.619 5.845 -14.279 1.00 0.00 C ATOM 131 OH TYR A 10 13.046 4.984 -15.257 1.00 0.00 O ATOM 0 H TYR A 10 11.283 9.877 -8.944 1.00 0.00 H new ATOM 0 HA TYR A 10 11.232 6.974 -9.540 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.297 8.666 -11.126 1.00 0.00 H new ATOM 0 HB3 TYR A 10 11.858 9.458 -11.204 1.00 0.00 H new ATOM 0 HD1 TYR A 10 10.180 6.170 -11.946 1.00 0.00 H new ATOM 0 HD2 TYR A 10 13.467 8.784 -12.816 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.929 4.637 -13.731 1.00 0.00 H new ATOM 0 HE2 TYR A 10 14.210 7.250 -14.605 1.00 0.00 H new ATOM 0 HH TYR A 10 13.850 5.346 -15.683 1.00 0.00 H new ATOM 141 N SER A 11 13.620 6.392 -9.438 1.00 0.00 N ATOM 142 CA SER A 11 15.036 5.949 -9.529 1.00 0.00 C ATOM 143 C SER A 11 15.403 5.663 -11.012 1.00 0.00 C ATOM 144 O SER A 11 14.826 4.799 -11.676 1.00 0.00 O ATOM 145 CB SER A 11 15.276 4.726 -8.613 1.00 0.00 C ATOM 146 OG SER A 11 14.478 3.601 -8.972 1.00 0.00 O ATOM 0 H SER A 11 12.956 5.624 -9.338 1.00 0.00 H new ATOM 0 HA SER A 11 15.694 6.743 -9.176 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.329 4.447 -8.656 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.061 5.003 -7.581 1.00 0.00 H new ATOM 0 HG SER A 11 14.349 3.588 -9.943 1.00 0.00 H new