USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 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 ILE N :NH3+ 164:sc= -0.66 (180deg=-1.59) USER MOD Single : A 4 ASN : amide:sc= -2.59 K(o=-2.6,f=-3.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -68:sc= 0.219 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.168 5.751 -3.098 1.00 0.00 N ATOM 2 CA ILE A 1 1.671 5.224 -1.842 1.00 0.00 C ATOM 3 C ILE A 1 0.451 4.350 -2.097 1.00 0.00 C ATOM 4 O ILE A 1 -0.132 4.394 -3.179 1.00 0.00 O ATOM 5 CB ILE A 1 1.324 6.379 -0.908 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.682 7.508 -1.709 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.596 6.891 -0.238 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.643 7.027 -2.294 1.00 0.00 C ATOM 0 H1 ILE A 1 2.813 6.545 -2.910 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.678 5.004 -3.610 1.00 0.00 H new ATOM 0 H3 ILE A 1 1.369 6.083 -3.675 1.00 0.00 H new ATOM 0 HA ILE A 1 2.439 4.612 -1.370 1.00 0.00 H new ATOM 0 HB ILE A 1 0.626 6.032 -0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.516 8.374 -1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 1 1.351 7.827 -2.509 1.00 0.00 H new ATOM 0 HG21 ILE A 1 2.349 7.716 0.430 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.055 6.085 0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.294 7.237 -1.000 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.102 7.833 -2.866 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.463 6.174 -2.948 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.311 6.730 -1.486 1.00 0.00 H new ATOM 22 N CYS A 2 0.096 3.572 -1.085 1.00 0.00 N ATOM 23 CA CYS A 2 -1.050 2.686 -1.188 1.00 0.00 C ATOM 24 C CYS A 2 -1.666 2.531 0.204 1.00 0.00 C ATOM 25 O CYS A 2 -1.063 2.927 1.200 1.00 0.00 O ATOM 26 CB CYS A 2 -0.667 1.335 -1.797 1.00 0.00 C ATOM 27 SG CYS A 2 -2.081 0.325 -2.372 1.00 0.00 S ATOM 0 H CYS A 2 0.583 3.537 -0.189 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.788 3.119 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.004 1.509 -2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.108 0.764 -1.056 1.00 0.00 H new ATOM 32 N CYS A 3 -2.858 1.953 0.228 1.00 0.00 N ATOM 33 CA CYS A 3 -3.561 1.740 1.481 1.00 0.00 C ATOM 34 C CYS A 3 -4.339 0.427 1.379 1.00 0.00 C ATOM 35 O CYS A 3 -5.569 0.427 1.398 1.00 0.00 O ATOM 36 CB CYS A 3 -4.474 2.919 1.825 1.00 0.00 C ATOM 37 SG CYS A 3 -4.863 3.096 3.604 1.00 0.00 S ATOM 0 H CYS A 3 -3.355 1.626 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.842 1.672 2.297 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.003 3.838 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.407 2.811 1.273 1.00 0.00 H new ATOM 42 N ASN A 4 -3.590 -0.661 1.273 1.00 0.00 N ATOM 43 CA ASN A 4 -4.194 -1.978 1.168 1.00 0.00 C ATOM 44 C ASN A 4 -3.127 -3.045 1.423 1.00 0.00 C ATOM 45 O ASN A 4 -1.937 -2.793 1.246 1.00 0.00 O ATOM 46 CB ASN A 4 -4.769 -2.210 -0.230 1.00 0.00 C ATOM 47 CG ASN A 4 -6.206 -1.693 -0.325 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.458 -0.533 -0.606 1.00 0.00 O ATOM 49 ND2 ASN A 4 -7.130 -2.616 -0.077 1.00 0.00 N ATOM 0 H ASN A 4 -2.570 -0.657 1.258 1.00 0.00 H new ATOM 0 HA ASN A 4 -4.996 -2.041 1.903 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.148 -1.706 -0.971 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.745 -3.274 -0.465 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -8.119 -2.371 -0.116 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.850 -3.570 0.152 1.00 0.00 H new ATOM 56 N PRO A 5 -3.605 -4.246 1.847 1.00 0.00 N ATOM 57 CA PRO A 5 -2.706 -5.352 2.129 1.00 0.00 C ATOM 58 C PRO A 5 -2.185 -5.978 0.834 1.00 0.00 C ATOM 59 O PRO A 5 -1.082 -6.523 0.804 1.00 0.00 O ATOM 60 CB PRO A 5 -3.525 -6.320 2.969 1.00 0.00 C ATOM 61 CG PRO A 5 -4.979 -5.945 2.736 1.00 0.00 C ATOM 62 CD PRO A 5 -5.009 -4.581 2.068 1.00 0.00 C ATOM 0 HA PRO A 5 -1.810 -5.040 2.665 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.335 -7.352 2.673 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.265 -6.238 4.024 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.469 -6.689 2.107 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.522 -5.919 3.681 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.561 -4.612 1.129 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.498 -3.841 2.701 1.00 0.00 H new ATOM 70 N ALA A 6 -3.000 -5.878 -0.205 1.00 0.00 N ATOM 71 CA ALA A 6 -2.635 -6.426 -1.500 1.00 0.00 C ATOM 72 C ALA A 6 -1.436 -5.655 -2.056 1.00 0.00 C ATOM 73 O ALA A 6 -0.791 -6.102 -3.003 1.00 0.00 O ATOM 74 CB ALA A 6 -3.844 -6.379 -2.435 1.00 0.00 C ATOM 0 H ALA A 6 -3.913 -5.425 -0.176 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.339 -7.471 -1.404 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.569 -6.790 -3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.657 -6.967 -2.009 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.169 -5.346 -2.557 1.00 0.00 H new ATOM 80 N CYS A 7 -1.175 -4.509 -1.444 1.00 0.00 N ATOM 81 CA CYS A 7 -0.066 -3.672 -1.867 1.00 0.00 C ATOM 82 C CYS A 7 1.217 -4.221 -1.239 1.00 0.00 C ATOM 83 O CYS A 7 2.305 -4.049 -1.789 1.00 0.00 O ATOM 84 CB CYS A 7 -0.295 -2.203 -1.503 1.00 0.00 C ATOM 85 SG CYS A 7 -1.865 -1.496 -2.123 1.00 0.00 S ATOM 0 H CYS A 7 -1.712 -4.141 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 7 0.020 -3.701 -2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.272 -2.104 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.533 -1.613 -1.895 1.00 0.00 H new ATOM 90 N GLY A 8 1.049 -4.870 -0.096 1.00 0.00 N ATOM 91 CA GLY A 8 2.179 -5.445 0.612 1.00 0.00 C ATOM 92 C GLY A 8 3.323 -4.436 0.730 1.00 0.00 C ATOM 93 O GLY A 8 3.255 -3.506 1.533 1.00 0.00 O ATOM 0 H GLY A 8 0.146 -5.010 0.357 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.866 -5.763 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.527 -6.335 0.087 1.00 0.00 H new ATOM 97 N PRO A 9 4.375 -4.659 -0.103 1.00 0.00 N ATOM 98 CA PRO A 9 5.532 -3.780 -0.098 1.00 0.00 C ATOM 99 C PRO A 9 5.216 -2.455 -0.797 1.00 0.00 C ATOM 100 O PRO A 9 6.101 -1.621 -0.980 1.00 0.00 O ATOM 101 CB PRO A 9 6.628 -4.570 -0.794 1.00 0.00 C ATOM 102 CG PRO A 9 5.922 -5.671 -1.570 1.00 0.00 C ATOM 103 CD PRO A 9 4.490 -5.750 -1.066 1.00 0.00 C ATOM 0 HA PRO A 9 5.841 -3.496 0.908 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.206 -3.931 -1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.327 -4.989 -0.070 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.940 -5.457 -2.639 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.430 -6.625 -1.428 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.776 -5.635 -1.882 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.287 -6.714 -0.599 1.00 0.00 H new ATOM 111 N LYS A 10 3.953 -2.304 -1.166 1.00 0.00 N ATOM 112 CA LYS A 10 3.509 -1.095 -1.839 1.00 0.00 C ATOM 113 C LYS A 10 2.554 -0.328 -0.924 1.00 0.00 C ATOM 114 O LYS A 10 2.067 0.742 -1.285 1.00 0.00 O ATOM 115 CB LYS A 10 2.913 -1.432 -3.207 1.00 0.00 C ATOM 116 CG LYS A 10 2.526 -0.161 -3.965 1.00 0.00 C ATOM 117 CD LYS A 10 1.033 -0.153 -4.297 1.00 0.00 C ATOM 118 CE LYS A 10 0.628 1.158 -4.975 1.00 0.00 C ATOM 119 NZ LYS A 10 0.613 0.997 -6.446 1.00 0.00 N ATOM 0 H LYS A 10 3.222 -2.999 -1.012 1.00 0.00 H new ATOM 0 HA LYS A 10 4.355 -0.438 -2.039 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.635 -2.003 -3.791 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.035 -2.065 -3.079 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.773 0.714 -3.364 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.107 -0.091 -4.885 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.798 -0.992 -4.951 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.453 -0.288 -3.384 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.358 1.465 -4.627 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.325 1.949 -4.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.336 1.895 -6.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.561 0.725 -6.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.069 0.257 -6.707 1.00 0.00 H new ATOM 133 N TYR A 11 2.313 -0.905 0.245 1.00 0.00 N ATOM 134 CA TYR A 11 1.424 -0.289 1.216 1.00 0.00 C ATOM 135 C TYR A 11 2.093 0.912 1.887 1.00 0.00 C ATOM 136 O TYR A 11 3.108 0.763 2.566 1.00 0.00 O ATOM 137 CB TYR A 11 1.147 -1.360 2.272 1.00 0.00 C ATOM 138 CG TYR A 11 0.279 -0.876 3.435 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.829 -0.089 3.189 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.602 -1.226 4.730 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.646 0.367 4.284 1.00 0.00 C ATOM 142 CE2 TYR A 11 -0.215 -0.770 5.825 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.299 0.004 5.548 1.00 0.00 C ATOM 144 OH TYR A 11 -2.071 0.434 6.581 1.00 0.00 O ATOM 0 H TYR A 11 2.718 -1.793 0.541 1.00 0.00 H new ATOM 0 HA TYR A 11 0.514 0.066 0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.657 -2.208 1.795 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.097 -1.721 2.666 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.083 0.184 2.175 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.468 -1.842 4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.515 0.983 4.105 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.027 -1.037 6.843 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.978 1.405 6.677 1.00 0.00 H new ATOM 154 N SER A 12 1.498 2.076 1.673 1.00 0.00 N ATOM 155 CA SER A 12 2.024 3.303 2.249 1.00 0.00 C ATOM 156 C SER A 12 0.878 4.268 2.559 1.00 0.00 C ATOM 157 O SER A 12 0.692 5.262 1.857 1.00 0.00 O ATOM 158 CB SER A 12 3.034 3.963 1.309 1.00 0.00 C ATOM 159 OG SER A 12 4.276 4.222 1.959 1.00 0.00 O ATOM 0 H SER A 12 0.657 2.196 1.109 1.00 0.00 H new ATOM 0 HA SER A 12 2.541 3.053 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.203 3.317 0.447 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.621 4.898 0.931 1.00 0.00 H new ATOM 0 HG SER A 12 4.895 4.642 1.326 1.00 0.00 H new ATOM 165 N CYS A 13 0.140 3.942 3.610 1.00 0.00 N ATOM 166 CA CYS A 13 -0.982 4.768 4.021 1.00 0.00 C ATOM 167 C CYS A 13 -1.131 4.656 5.540 1.00 0.00 C ATOM 168 O CYS A 13 -1.278 5.665 6.229 1.00 0.00 O ATOM 169 CB CYS A 13 -2.269 4.378 3.292 1.00 0.00 C ATOM 170 SG CYS A 13 -3.811 4.951 4.096 1.00 0.00 S ATOM 0 H CYS A 13 0.297 3.117 4.189 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.789 5.806 3.751 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.233 4.780 2.280 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.304 3.292 3.202 1.00 0.00 H new HETATM 175 N NH2 A 14 -1.086 3.421 6.017 1.00 0.00 N TER 178 NH2 A 14