USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 ILE N :NH3+ -170:sc= -1.29 (180deg=-1.89) USER MOD Single : A 4 ASN : amide:sc= -0.0871 X(o=-0.087,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.459 -0.011 0.001 1.00 1.14 N ATOM 2 CA ILE A 1 2.212 -0.008 -1.246 1.00 14.30 C ATOM 3 C ILE A 1 1.882 1.221 -2.087 1.00 61.05 C ATOM 4 O ILE A 1 1.172 1.129 -3.089 1.00 62.34 O ATOM 5 CB ILE A 1 1.931 -1.275 -2.077 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.119 -2.526 -1.217 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.841 -1.322 -3.295 1.00 63.22 C ATOM 8 CD1 ILE A 1 0.859 -2.964 -0.504 1.00 71.50 C ATOM 0 H1 ILE A 1 1.823 -0.759 0.625 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.561 0.911 0.471 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.454 -0.187 -0.201 1.00 1.14 H new ATOM 0 HA ILE A 1 3.268 0.013 -0.976 1.00 14.30 H new ATOM 0 HB ILE A 1 0.897 -1.245 -2.421 1.00 43.05 H new ATOM 0 HG12 ILE A 1 2.472 -3.341 -1.848 1.00 11.04 H new ATOM 0 HG13 ILE A 1 2.897 -2.336 -0.478 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.631 -2.223 -3.872 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.664 -0.444 -3.916 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.882 -1.333 -2.971 1.00 63.22 H new ATOM 0 HD11 ILE A 1 1.067 -3.856 0.087 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.517 -2.165 0.154 1.00 71.50 H new ATOM 0 HD13 ILE A 1 0.084 -3.187 -1.238 1.00 71.50 H new ATOM 20 N CYS A 2 2.401 2.371 -1.672 1.00 13.51 N ATOM 21 CA CYS A 2 2.163 3.619 -2.387 1.00 21.12 C ATOM 22 C CYS A 2 3.132 3.770 -3.556 1.00 62.32 C ATOM 23 O CYS A 2 4.342 3.896 -3.363 1.00 1.20 O ATOM 24 CB CYS A 2 2.305 4.810 -1.436 1.00 22.33 C ATOM 25 SG CYS A 2 1.790 6.402 -2.157 1.00 31.11 S ATOM 0 H CYS A 2 2.989 2.465 -0.844 1.00 13.51 H new ATOM 0 HA CYS A 2 1.147 3.595 -2.781 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.712 4.620 -0.541 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.345 4.886 -1.119 1.00 22.33 H new ATOM 30 N CYS A 3 2.592 3.757 -4.770 1.00 74.24 N ATOM 31 CA CYS A 3 3.407 3.892 -5.971 1.00 62.44 C ATOM 32 C CYS A 3 3.145 5.229 -6.659 1.00 75.43 C ATOM 33 O CYS A 3 3.217 5.334 -7.883 1.00 43.11 O ATOM 34 CB CYS A 3 3.119 2.743 -6.939 1.00 42.32 C ATOM 35 SG CYS A 3 4.496 2.362 -8.070 1.00 25.22 S ATOM 0 H CYS A 3 1.593 3.654 -4.948 1.00 74.24 H new ATOM 0 HA CYS A 3 4.455 3.855 -5.675 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.877 1.849 -6.364 1.00 42.32 H new ATOM 0 HB3 CYS A 3 2.236 2.991 -7.529 1.00 42.32 H new ATOM 40 N ASN A 4 2.839 6.248 -5.863 1.00 45.11 N ATOM 41 CA ASN A 4 2.565 7.578 -6.394 1.00 62.00 C ATOM 42 C ASN A 4 3.858 8.370 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.896 8.050 -5.990 1.00 42.42 O ATOM 44 CB ASN A 4 1.614 8.335 -5.466 1.00 1.22 C ATOM 45 CG ASN A 4 0.157 8.109 -5.822 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.591 9.059 -6.060 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.253 6.846 -5.861 1.00 5.23 N ATOM 0 H ASN A 4 2.775 6.178 -4.847 1.00 45.11 H new ATOM 0 HA ASN A 4 2.094 7.462 -7.370 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.787 8.019 -4.437 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.836 9.401 -5.514 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.222 6.631 -6.095 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.401 6.091 -5.657 1.00 5.23 H new ATOM 54 N PRO A 5 3.795 9.430 -7.391 1.00 42.30 N ATOM 55 CA PRO A 5 4.951 10.290 -7.663 1.00 2.01 C ATOM 56 C PRO A 5 5.347 11.127 -6.452 1.00 61.25 C ATOM 57 O PRO A 5 6.521 11.441 -6.261 1.00 43.04 O ATOM 58 CB PRO A 5 4.463 11.191 -8.800 1.00 63.32 C ATOM 59 CG PRO A 5 2.980 11.220 -8.650 1.00 4.15 C ATOM 60 CD PRO A 5 2.592 9.869 -8.116 1.00 44.44 C ATOM 0 HA PRO A 5 5.841 9.711 -7.912 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.888 12.192 -8.723 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.755 10.795 -9.772 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.672 12.012 -7.968 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.495 11.416 -9.606 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.726 9.931 -7.457 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.333 9.179 -8.919 1.00 44.44 H new ATOM 68 N ALA A 6 4.360 11.485 -5.637 1.00 74.14 N ATOM 69 CA ALA A 6 4.607 12.285 -4.444 1.00 74.14 C ATOM 70 C ALA A 6 5.149 11.423 -3.308 1.00 31.40 C ATOM 71 O ALA A 6 5.942 11.885 -2.487 1.00 54.31 O ATOM 72 CB ALA A 6 3.332 12.993 -4.009 1.00 60.01 C ATOM 0 H ALA A 6 3.382 11.234 -5.781 1.00 74.14 H new ATOM 0 HA ALA A 6 5.360 13.034 -4.689 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.532 13.587 -3.117 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.987 13.647 -4.810 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.562 12.253 -3.788 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.168 -3.265 1.00 72.21 N ATOM 79 CA CYS A 7 5.154 9.240 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.648 8.955 -2.354 1.00 45.43 C ATOM 81 O CYS A 7 7.326 8.701 -1.360 1.00 34.30 O ATOM 82 CB CYS A 7 4.364 7.932 -2.319 1.00 12.42 C ATOM 83 SG CYS A 7 2.964 7.829 -1.158 1.00 64.43 S ATOM 0 H CYS A 7 4.058 9.770 -3.936 1.00 72.21 H new ATOM 0 HA CYS A 7 4.969 9.702 -1.260 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.989 7.815 -3.336 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.040 7.098 -2.131 1.00 12.42 H new ATOM 88 N GLY A 8 7.154 8.999 -3.583 1.00 13.31 N ATOM 89 CA GLY A 8 8.563 8.744 -3.815 1.00 65.02 C ATOM 90 C GLY A 8 8.840 8.261 -5.224 1.00 43.52 C ATOM 91 O GLY A 8 7.997 8.362 -6.116 1.00 15.23 O ATOM 0 H GLY A 8 6.613 9.207 -4.422 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.130 9.656 -3.629 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.916 7.999 -3.103 1.00 65.02 H new ATOM 95 N PRO A 9 10.050 7.722 -5.442 1.00 54.12 N ATOM 96 CA PRO A 9 10.464 7.212 -6.753 1.00 64.34 C ATOM 97 C PRO A 9 9.719 5.940 -7.142 1.00 13.24 C ATOM 98 O PRO A 9 8.794 5.515 -6.450 1.00 40.04 O ATOM 99 CB PRO A 9 11.955 6.923 -6.565 1.00 55.01 C ATOM 100 CG PRO A 9 12.113 6.683 -5.103 1.00 74.23 C ATOM 101 CD PRO A 9 11.104 7.570 -4.427 1.00 42.12 C ATOM 0 HA PRO A 9 10.251 7.921 -7.553 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.266 6.054 -7.145 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.566 7.763 -6.897 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.938 5.635 -4.858 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.125 6.922 -4.775 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.719 7.117 -3.513 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.536 8.531 -4.149 1.00 42.12 H new ATOM 109 N ASN A 10 10.129 5.336 -8.253 1.00 41.13 N ATOM 110 CA ASN A 10 9.499 4.112 -8.733 1.00 74.12 C ATOM 111 C ASN A 10 9.443 3.059 -7.631 1.00 52.11 C ATOM 112 O ASN A 10 10.462 2.720 -7.029 1.00 61.40 O ATOM 113 CB ASN A 10 10.262 3.561 -9.940 1.00 44.45 C ATOM 114 CG ASN A 10 9.458 2.533 -10.713 1.00 2.14 C ATOM 115 OD1 ASN A 10 9.441 1.353 -10.365 1.00 71.44 O ATOM 116 ND2 ASN A 10 8.787 2.979 -11.769 1.00 25.43 N ATOM 0 H ASN A 10 10.894 5.674 -8.837 1.00 41.13 H new ATOM 0 HA ASN A 10 8.479 4.353 -9.033 1.00 74.12 H new ATOM 0 HB2 ASN A 10 10.529 4.383 -10.604 1.00 44.45 H new ATOM 0 HB3 ASN A 10 11.194 3.109 -9.601 1.00 44.45 H new ATOM 0 HD21 ASN A 10 8.229 2.334 -12.328 1.00 25.43 H new ATOM 0 HD22 ASN A 10 8.830 3.966 -12.021 1.00 25.43 H new ATOM 123 N TYR A 11 8.245 2.547 -7.370 1.00 23.51 N ATOM 124 CA TYR A 11 8.055 1.535 -6.338 1.00 21.13 C ATOM 125 C TYR A 11 7.781 0.169 -6.959 1.00 1.03 C ATOM 126 O TYR A 11 7.616 0.047 -8.172 1.00 53.40 O ATOM 127 CB TYR A 11 6.900 1.929 -5.415 1.00 73.40 C ATOM 128 CG TYR A 11 7.055 1.418 -4.000 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.250 0.392 -3.519 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.005 1.961 -3.145 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.387 -0.077 -2.228 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.150 1.497 -1.852 1.00 45.15 C ATOM 133 CZ TYR A 11 7.339 0.478 -1.397 1.00 62.35 C ATOM 134 OH TYR A 11 7.479 0.013 -0.110 1.00 62.52 O ATOM 0 H TYR A 11 7.391 2.816 -7.859 1.00 23.51 H new ATOM 0 HA TYR A 11 8.973 1.471 -5.754 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.818 3.016 -5.393 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.967 1.547 -5.830 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.505 -0.046 -4.166 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.641 2.760 -3.497 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.752 -0.874 -1.870 1.00 31.31 H new ATOM 0 HE2 TYR A 11 8.895 1.930 -1.200 1.00 45.15 H new ATOM 0 HH TYR A 11 8.194 0.509 0.341 1.00 62.52 H new ATOM 144 N GLY A 12 7.733 -0.859 -6.116 1.00 34.32 N ATOM 145 CA GLY A 12 7.479 -2.204 -6.599 1.00 55.53 C ATOM 146 C GLY A 12 6.006 -2.459 -6.854 1.00 15.22 C ATOM 147 O GLY A 12 5.417 -3.371 -6.273 1.00 31.41 O ATOM 0 H GLY A 12 7.866 -0.784 -5.107 1.00 34.32 H new ATOM 0 HA2 GLY A 12 8.038 -2.368 -7.520 1.00 55.53 H new ATOM 0 HA3 GLY A 12 7.849 -2.925 -5.870 1.00 55.53 H new ATOM 151 N CYS A 13 5.409 -1.651 -7.724 1.00 54.31 N ATOM 152 CA CYS A 13 3.996 -1.791 -8.053 1.00 75.24 C ATOM 153 C CYS A 13 3.819 -2.408 -9.438 1.00 21.12 C ATOM 154 O CYS A 13 2.772 -2.255 -10.066 1.00 43.05 O ATOM 155 CB CYS A 13 3.299 -0.431 -7.995 1.00 11.42 C ATOM 156 SG CYS A 13 3.945 0.786 -9.189 1.00 72.53 S ATOM 0 H CYS A 13 5.883 -0.892 -8.214 1.00 54.31 H new ATOM 0 HA CYS A 13 3.542 -2.455 -7.318 1.00 75.24 H new ATOM 0 HB2 CYS A 13 2.234 -0.572 -8.177 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.400 -0.025 -6.988 1.00 11.42 H new TER 161 CYS A 13