USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 94 hydrogens (2 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 GLY N :NH3+ -140:sc= 0.017 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.201 X(o=-0.2,f=-0.28) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00781) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 129:sc= 1.23 USER MOD Single : A 13 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.162 5.452 -1.585 1.00 0.00 N ATOM 2 CA GLY A 1 -6.914 5.414 -2.382 1.00 0.00 C ATOM 3 C GLY A 1 -6.315 4.049 -2.310 1.00 0.00 C ATOM 4 O GLY A 1 -7.012 3.039 -2.383 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.879 6.012 -2.089 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.514 4.483 -1.445 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.970 5.888 -0.660 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.125 5.675 -3.419 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.207 6.153 -2.005 1.00 0.00 H new ATOM 10 N ARG A 2 -4.980 3.979 -2.167 1.00 0.00 N ATOM 11 CA ARG A 2 -4.265 2.753 -2.013 1.00 0.00 C ATOM 12 C ARG A 2 -3.007 3.304 -1.443 1.00 0.00 C ATOM 13 O ARG A 2 -2.893 4.528 -1.332 1.00 0.00 O ATOM 14 CB ARG A 2 -3.953 1.994 -3.334 1.00 0.00 C ATOM 15 CG ARG A 2 -3.185 2.807 -4.398 1.00 0.00 C ATOM 16 CD ARG A 2 -2.865 2.007 -5.668 1.00 0.00 C ATOM 17 NE ARG A 2 -4.138 1.699 -6.396 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.174 0.862 -7.478 1.00 0.00 C ATOM 19 NH1 ARG A 2 -3.045 0.239 -7.926 1.00 0.00 N ATOM 20 NH2 ARG A 2 -5.361 0.646 -8.119 1.00 0.00 N ATOM 0 H ARG A 2 -4.379 4.803 -2.158 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.813 2.008 -1.436 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.373 1.103 -3.093 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.893 1.654 -3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.774 3.683 -4.669 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.254 3.171 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.194 2.577 -6.311 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.349 1.083 -5.408 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.006 2.127 -6.075 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.155 0.394 -7.452 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.091 -0.382 -8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.209 1.107 -7.790 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.399 0.024 -8.927 1.00 0.00 H new ATOM 34 N CYS A 3 -2.036 2.424 -1.116 1.00 0.00 N ATOM 35 CA CYS A 3 -0.700 2.816 -0.777 1.00 0.00 C ATOM 36 C CYS A 3 0.118 1.975 -1.708 1.00 0.00 C ATOM 37 O CYS A 3 -0.025 0.753 -1.707 1.00 0.00 O ATOM 38 CB CYS A 3 -0.307 2.503 0.690 1.00 0.00 C ATOM 39 SG CYS A 3 1.401 3.005 1.074 1.00 0.00 S ATOM 0 H CYS A 3 -2.185 1.415 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.562 3.893 -0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.993 3.015 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.418 1.434 0.873 1.00 0.00 H new ATOM 44 N CYS A 4 0.975 2.618 -2.523 1.00 0.00 N ATOM 45 CA CYS A 4 1.885 1.958 -3.423 1.00 0.00 C ATOM 46 C CYS A 4 3.098 2.823 -3.381 1.00 0.00 C ATOM 47 O CYS A 4 3.549 3.359 -4.389 1.00 0.00 O ATOM 48 CB CYS A 4 1.386 1.797 -4.880 1.00 0.00 C ATOM 49 SG CYS A 4 0.428 0.265 -5.067 1.00 0.00 S ATOM 0 H CYS A 4 1.040 3.635 -2.560 1.00 0.00 H new ATOM 0 HA CYS A 4 2.040 0.927 -3.106 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.769 2.653 -5.155 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.237 1.785 -5.561 1.00 0.00 H new ATOM 54 N HIS A 5 3.662 2.978 -2.176 1.00 0.00 N ATOM 55 CA HIS A 5 4.946 3.554 -1.973 1.00 0.00 C ATOM 56 C HIS A 5 5.269 2.767 -0.744 1.00 0.00 C ATOM 57 O HIS A 5 4.310 2.345 -0.094 1.00 0.00 O ATOM 58 CB HIS A 5 4.935 5.079 -1.689 1.00 0.00 C ATOM 59 CG HIS A 5 3.850 5.545 -0.749 1.00 0.00 C ATOM 60 ND1 HIS A 5 2.707 6.168 -1.175 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.799 5.508 0.602 1.00 0.00 C ATOM 62 CE1 HIS A 5 1.991 6.504 -0.109 1.00 0.00 C ATOM 63 NE2 HIS A 5 2.635 6.119 0.983 1.00 0.00 N ATOM 0 H HIS A 5 3.205 2.691 -1.310 1.00 0.00 H new ATOM 0 HA HIS A 5 5.629 3.503 -2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.902 5.363 -1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 5 4.827 5.609 -2.635 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.540 5.076 1.259 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.037 7.010 -0.129 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.318 6.255 1.943 1.00 0.00 H new ATOM 71 N PRO A 6 6.510 2.497 -0.369 1.00 0.00 N ATOM 72 CA PRO A 6 6.804 1.540 0.687 1.00 0.00 C ATOM 73 C PRO A 6 6.660 2.195 2.034 1.00 0.00 C ATOM 74 O PRO A 6 6.795 1.515 3.049 1.00 0.00 O ATOM 75 CB PRO A 6 8.267 1.139 0.437 1.00 0.00 C ATOM 76 CG PRO A 6 8.875 2.323 -0.327 1.00 0.00 C ATOM 77 CD PRO A 6 7.698 2.826 -1.162 1.00 0.00 C ATOM 0 HA PRO A 6 6.131 0.683 0.680 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.794 0.961 1.375 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.331 0.219 -0.144 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.249 3.092 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.712 2.014 -0.953 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.770 3.899 -1.341 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.669 2.341 -2.138 1.00 0.00 H new ATOM 85 N ALA A 7 6.390 3.518 2.080 1.00 0.00 N ATOM 86 CA ALA A 7 6.315 4.294 3.296 1.00 0.00 C ATOM 87 C ALA A 7 4.949 4.152 3.916 1.00 0.00 C ATOM 88 O ALA A 7 4.298 5.135 4.261 1.00 0.00 O ATOM 89 CB ALA A 7 6.587 5.794 3.052 1.00 0.00 C ATOM 0 H ALA A 7 6.217 4.072 1.241 1.00 0.00 H new ATOM 0 HA ALA A 7 7.085 3.908 3.964 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.519 6.334 3.996 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.585 5.919 2.633 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.849 6.189 2.354 1.00 0.00 H new ATOM 95 N CYS A 8 4.500 2.893 4.069 1.00 0.00 N ATOM 96 CA CYS A 8 3.304 2.535 4.783 1.00 0.00 C ATOM 97 C CYS A 8 3.724 1.469 5.744 1.00 0.00 C ATOM 98 O CYS A 8 3.671 1.666 6.955 1.00 0.00 O ATOM 99 CB CYS A 8 2.161 2.031 3.871 1.00 0.00 C ATOM 100 SG CYS A 8 1.372 3.447 3.046 1.00 0.00 S ATOM 0 H CYS A 8 4.989 2.087 3.680 1.00 0.00 H new ATOM 0 HA CYS A 8 2.889 3.414 5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.554 1.337 3.128 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.425 1.484 4.461 1.00 0.00 H new ATOM 105 N GLY A 9 4.178 0.305 5.249 1.00 0.00 N ATOM 106 CA GLY A 9 4.582 -0.751 6.120 1.00 0.00 C ATOM 107 C GLY A 9 4.743 -1.842 5.132 1.00 0.00 C ATOM 108 O GLY A 9 4.736 -1.559 3.933 1.00 0.00 O ATOM 0 H GLY A 9 4.265 0.097 4.254 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.508 -0.526 6.648 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.831 -0.979 6.876 1.00 0.00 H new ATOM 112 N LYS A 10 4.840 -3.106 5.600 1.00 0.00 N ATOM 113 CA LYS A 10 5.025 -4.273 4.763 1.00 0.00 C ATOM 114 C LYS A 10 3.657 -4.865 4.490 1.00 0.00 C ATOM 115 O LYS A 10 3.478 -6.074 4.367 1.00 0.00 O ATOM 116 CB LYS A 10 5.944 -5.321 5.455 1.00 0.00 C ATOM 117 CG LYS A 10 6.542 -6.425 4.551 1.00 0.00 C ATOM 118 CD LYS A 10 7.519 -5.955 3.455 1.00 0.00 C ATOM 119 CE LYS A 10 8.792 -5.256 3.964 1.00 0.00 C ATOM 120 NZ LYS A 10 9.594 -6.154 4.827 1.00 0.00 N ATOM 0 H LYS A 10 4.789 -3.329 6.594 1.00 0.00 H new ATOM 0 HA LYS A 10 5.512 -3.987 3.831 1.00 0.00 H new ATOM 0 HB2 LYS A 10 6.767 -4.789 5.932 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.373 -5.803 6.248 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.060 -7.144 5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.720 -6.957 4.072 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.813 -6.819 2.858 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.991 -5.272 2.789 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.394 -4.931 3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.519 -4.361 4.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.462 -5.665 5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.038 -6.417 5.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.846 -7.012 4.296 1.00 0.00 H new ATOM 134 N TYR A 11 2.643 -3.994 4.377 1.00 0.00 N ATOM 135 CA TYR A 11 1.318 -4.333 3.981 1.00 0.00 C ATOM 136 C TYR A 11 1.076 -3.061 3.272 1.00 0.00 C ATOM 137 O TYR A 11 1.085 -2.010 3.910 1.00 0.00 O ATOM 138 CB TYR A 11 0.277 -4.430 5.124 1.00 0.00 C ATOM 139 CG TYR A 11 0.471 -5.698 5.905 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.115 -6.897 5.468 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.224 -5.701 7.092 1.00 0.00 C ATOM 142 CE1 TYR A 11 0.035 -8.077 6.207 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.381 -6.879 7.831 1.00 0.00 C ATOM 144 CZ TYR A 11 0.782 -8.068 7.395 1.00 0.00 C ATOM 145 OH TYR A 11 0.930 -9.244 8.163 1.00 0.00 O ATOM 0 H TYR A 11 2.755 -2.999 4.573 1.00 0.00 H new ATOM 0 HA TYR A 11 1.230 -5.298 3.482 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.374 -3.570 5.786 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.731 -4.402 4.710 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.687 -6.909 4.552 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.685 -4.787 7.436 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.423 -8.992 5.863 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.965 -6.871 8.739 1.00 0.00 H new ATOM 0 HH TYR A 11 1.480 -9.053 8.952 1.00 0.00 H new ATOM 155 N TYR A 12 0.951 -3.109 1.941 1.00 0.00 N ATOM 156 CA TYR A 12 0.645 -1.978 1.126 1.00 0.00 C ATOM 157 C TYR A 12 0.399 -2.704 -0.157 1.00 0.00 C ATOM 158 O TYR A 12 0.592 -3.924 -0.191 1.00 0.00 O ATOM 159 CB TYR A 12 1.720 -0.848 1.044 1.00 0.00 C ATOM 160 CG TYR A 12 3.018 -1.223 0.379 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.892 -2.192 0.906 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.368 -0.576 -0.813 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.062 -2.543 0.219 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.534 -0.915 -1.499 1.00 0.00 C ATOM 165 CZ TYR A 12 5.366 -1.923 -0.999 1.00 0.00 C ATOM 166 OH TYR A 12 6.417 -2.400 -1.804 1.00 0.00 O ATOM 0 H TYR A 12 1.067 -3.970 1.407 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.173 -1.363 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.290 -0.002 0.507 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.938 -0.506 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.659 -2.669 1.847 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.725 0.197 -1.207 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.727 -3.289 0.628 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.794 -0.401 -2.413 1.00 0.00 H new ATOM 0 HH TYR A 12 6.094 -2.532 -2.720 1.00 0.00 H new ATOM 176 N SER A 13 -0.062 -2.005 -1.217 1.00 0.00 N ATOM 177 CA SER A 13 -0.757 -2.660 -2.303 1.00 0.00 C ATOM 178 C SER A 13 0.140 -2.956 -3.454 1.00 0.00 C ATOM 179 O SER A 13 -0.274 -3.509 -4.468 1.00 0.00 O ATOM 180 CB SER A 13 -1.936 -1.806 -2.825 1.00 0.00 C ATOM 181 OG SER A 13 -2.670 -1.247 -1.739 1.00 0.00 O ATOM 0 H SER A 13 0.042 -0.996 -1.327 1.00 0.00 H new ATOM 0 HA SER A 13 -1.129 -3.596 -1.886 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.559 -1.008 -3.465 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.595 -2.422 -3.438 1.00 0.00 H new ATOM 0 HG SER A 13 -3.497 -0.844 -2.076 1.00 0.00 H new ATOM 187 N CYS A 14 1.413 -2.604 -3.290 1.00 0.00 N ATOM 188 CA CYS A 14 2.434 -2.867 -4.276 1.00 0.00 C ATOM 189 C CYS A 14 3.629 -3.471 -3.518 1.00 0.00 C ATOM 190 O CYS A 14 4.788 -3.100 -3.752 1.00 0.00 O ATOM 191 CB CYS A 14 2.900 -1.605 -5.052 1.00 0.00 C ATOM 192 SG CYS A 14 1.639 -0.929 -6.186 1.00 0.00 S ATOM 0 H CYS A 14 1.758 -2.125 -2.459 1.00 0.00 H new ATOM 0 HA CYS A 14 2.022 -3.538 -5.030 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.182 -0.833 -4.336 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.795 -1.851 -5.624 1.00 0.00 H new HETATM 197 N NH2 A 15 3.326 -4.414 -2.578 1.00 0.00 N TER 200 NH2 A 15