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+ 162:sc= -0.177 (180deg=-0.781) USER MOD Single : A 4 ASN : amide:sc= -1.14 K(o=-1.1,f=-4.8!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.799 5.976 -3.016 1.00 0.00 N ATOM 2 CA ILE A 1 1.354 5.286 -1.821 1.00 0.00 C ATOM 3 C ILE A 1 0.257 4.295 -2.179 1.00 0.00 C ATOM 4 O ILE A 1 -0.238 4.292 -3.304 1.00 0.00 O ATOM 5 CB ILE A 1 0.852 6.306 -0.803 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.061 7.395 -1.521 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.043 6.934 -0.084 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.623 8.290 -0.490 1.00 0.00 C ATOM 0 H1 ILE A 1 2.308 6.842 -2.747 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.433 5.356 -3.559 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.975 6.226 -3.600 1.00 0.00 H new ATOM 0 HA ILE A 1 2.185 4.735 -1.382 1.00 0.00 H new ATOM 0 HB ILE A 1 0.209 5.809 -0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.726 7.988 -2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.683 6.946 -2.179 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.686 7.663 0.643 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.609 6.157 0.429 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.686 7.431 -0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.188 9.069 -1.002 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.300 7.691 0.120 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.130 8.750 0.149 1.00 0.00 H new ATOM 22 N CYS A 2 -0.096 3.473 -1.201 1.00 0.00 N ATOM 23 CA CYS A 2 -1.132 2.473 -1.402 1.00 0.00 C ATOM 24 C CYS A 2 -1.737 2.127 -0.039 1.00 0.00 C ATOM 25 O CYS A 2 -1.040 1.629 0.844 1.00 0.00 O ATOM 26 CB CYS A 2 -0.592 1.234 -2.117 1.00 0.00 C ATOM 27 SG CYS A 2 -1.874 0.129 -2.813 1.00 0.00 S ATOM 0 H CYS A 2 0.316 3.479 -0.268 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.909 2.877 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.067 1.556 -2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.017 0.664 -1.416 1.00 0.00 H new ATOM 32 N CYS A 3 -3.026 2.405 0.089 1.00 0.00 N ATOM 33 CA CYS A 3 -3.732 2.129 1.329 1.00 0.00 C ATOM 34 C CYS A 3 -4.482 0.805 1.170 1.00 0.00 C ATOM 35 O CYS A 3 -5.711 0.786 1.123 1.00 0.00 O ATOM 36 CB CYS A 3 -4.670 3.275 1.712 1.00 0.00 C ATOM 37 SG CYS A 3 -5.169 3.302 3.471 1.00 0.00 S ATOM 0 H CYS A 3 -3.600 2.819 -0.646 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.017 2.044 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.183 4.220 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.567 3.213 1.095 1.00 0.00 H new ATOM 42 N ASN A 4 -3.712 -0.270 1.092 1.00 0.00 N ATOM 43 CA ASN A 4 -4.288 -1.595 0.940 1.00 0.00 C ATOM 44 C ASN A 4 -3.263 -2.645 1.372 1.00 0.00 C ATOM 45 O ASN A 4 -2.057 -2.417 1.278 1.00 0.00 O ATOM 46 CB ASN A 4 -4.659 -1.870 -0.518 1.00 0.00 C ATOM 47 CG ASN A 4 -6.138 -2.235 -0.649 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.896 -2.216 0.308 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.508 -2.567 -1.883 1.00 0.00 N ATOM 0 H ASN A 4 -2.693 -0.250 1.131 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.185 -1.645 1.557 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.443 -0.990 -1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.045 -2.683 -0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.476 -2.826 -2.073 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.824 -2.562 -2.639 1.00 0.00 H new ATOM 56 N PRO A 5 -3.793 -3.802 1.851 1.00 0.00 N ATOM 57 CA PRO A 5 -2.937 -4.888 2.299 1.00 0.00 C ATOM 58 C PRO A 5 -2.317 -5.623 1.110 1.00 0.00 C ATOM 59 O PRO A 5 -1.196 -6.124 1.201 1.00 0.00 O ATOM 60 CB PRO A 5 -3.838 -5.776 3.143 1.00 0.00 C ATOM 61 CG PRO A 5 -5.262 -5.412 2.756 1.00 0.00 C ATOM 62 CD PRO A 5 -5.215 -4.107 1.977 1.00 0.00 C ATOM 0 HA PRO A 5 -2.085 -4.539 2.882 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.638 -6.830 2.951 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.667 -5.608 4.206 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.707 -6.202 2.151 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.883 -5.304 3.645 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.686 -4.212 0.999 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.745 -3.313 2.502 1.00 0.00 H new ATOM 70 N ALA A 6 -3.071 -5.666 0.021 1.00 0.00 N ATOM 71 CA ALA A 6 -2.609 -6.332 -1.184 1.00 0.00 C ATOM 72 C ALA A 6 -1.432 -5.551 -1.774 1.00 0.00 C ATOM 73 O ALA A 6 -0.766 -6.026 -2.692 1.00 0.00 O ATOM 74 CB ALA A 6 -3.771 -6.467 -2.170 1.00 0.00 C ATOM 0 H ALA A 6 -3.999 -5.250 -0.051 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.256 -7.338 -0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.424 -6.967 -3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.569 -7.054 -1.714 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.149 -5.477 -2.425 1.00 0.00 H new ATOM 80 N CYS A 7 -1.211 -4.368 -1.219 1.00 0.00 N ATOM 81 CA CYS A 7 -0.126 -3.518 -1.678 1.00 0.00 C ATOM 82 C CYS A 7 1.195 -4.129 -1.207 1.00 0.00 C ATOM 83 O CYS A 7 2.220 -3.989 -1.873 1.00 0.00 O ATOM 84 CB CYS A 7 -0.294 -2.077 -1.193 1.00 0.00 C ATOM 85 SG CYS A 7 -1.917 -1.322 -1.575 1.00 0.00 S ATOM 0 H CYS A 7 -1.765 -3.979 -0.456 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.134 -3.469 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.143 -2.052 -0.114 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.490 -1.465 -1.639 1.00 0.00 H new ATOM 90 N GLY A 8 1.129 -4.792 -0.062 1.00 0.00 N ATOM 91 CA GLY A 8 2.307 -5.424 0.506 1.00 0.00 C ATOM 92 C GLY A 8 3.468 -4.433 0.602 1.00 0.00 C ATOM 93 O GLY A 8 3.465 -3.547 1.457 1.00 0.00 O ATOM 0 H GLY A 8 0.277 -4.905 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.073 -5.813 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.600 -6.275 -0.109 1.00 0.00 H new ATOM 97 N PRO A 9 4.460 -4.619 -0.309 1.00 0.00 N ATOM 98 CA PRO A 9 5.626 -3.751 -0.334 1.00 0.00 C ATOM 99 C PRO A 9 5.281 -2.388 -0.937 1.00 0.00 C ATOM 100 O PRO A 9 6.160 -1.550 -1.129 1.00 0.00 O ATOM 101 CB PRO A 9 6.664 -4.512 -1.142 1.00 0.00 C ATOM 102 CG PRO A 9 5.895 -5.562 -1.928 1.00 0.00 C ATOM 103 CD PRO A 9 4.498 -5.656 -1.335 1.00 0.00 C ATOM 0 HA PRO A 9 6.004 -3.524 0.663 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.205 -3.843 -1.811 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.403 -4.977 -0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.845 -5.289 -2.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.399 -6.527 -1.872 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.734 -5.490 -2.094 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.315 -6.642 -0.908 1.00 0.00 H new ATOM 111 N LYS A 10 3.999 -2.207 -1.217 1.00 0.00 N ATOM 112 CA LYS A 10 3.527 -0.960 -1.794 1.00 0.00 C ATOM 113 C LYS A 10 2.615 -0.253 -0.790 1.00 0.00 C ATOM 114 O LYS A 10 2.164 0.866 -1.036 1.00 0.00 O ATOM 115 CB LYS A 10 2.869 -1.212 -3.152 1.00 0.00 C ATOM 116 CG LYS A 10 2.629 0.102 -3.898 1.00 0.00 C ATOM 117 CD LYS A 10 1.302 0.066 -4.659 1.00 0.00 C ATOM 118 CE LYS A 10 1.494 -0.490 -6.070 1.00 0.00 C ATOM 119 NZ LYS A 10 0.603 -1.651 -6.296 1.00 0.00 N ATOM 0 H LYS A 10 3.272 -2.904 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 10 4.364 -0.291 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.504 -1.864 -3.752 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.922 -1.732 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.624 0.931 -3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.447 0.283 -4.595 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.584 -0.549 -4.116 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.883 1.071 -4.714 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.283 0.287 -6.805 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.533 -0.788 -6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.746 -2.016 -7.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.824 -2.397 -5.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.388 -1.356 -6.182 1.00 0.00 H new ATOM 133 N TYR A 11 2.369 -0.932 0.319 1.00 0.00 N ATOM 134 CA TYR A 11 1.517 -0.383 1.361 1.00 0.00 C ATOM 135 C TYR A 11 2.141 0.874 1.970 1.00 0.00 C ATOM 136 O TYR A 11 3.197 0.807 2.597 1.00 0.00 O ATOM 137 CB TYR A 11 1.420 -1.464 2.440 1.00 0.00 C ATOM 138 CG TYR A 11 0.538 -1.078 3.628 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.937 -0.072 4.486 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.655 -1.736 3.845 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.107 0.292 5.605 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.485 -1.372 4.965 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.063 -0.377 5.789 1.00 0.00 C ATOM 144 OH TYR A 11 -1.846 -0.034 6.846 1.00 0.00 O ATOM 0 H TYR A 11 2.745 -1.859 0.520 1.00 0.00 H new ATOM 0 HA TYR A 11 0.543 -0.108 0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.029 -2.377 1.991 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.422 -1.692 2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.872 0.442 4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.967 -2.524 3.175 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.406 1.078 6.282 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.422 -1.879 5.146 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.650 -0.594 6.853 1.00 0.00 H new ATOM 154 N SER A 12 1.459 1.992 1.765 1.00 0.00 N ATOM 155 CA SER A 12 1.933 3.264 2.287 1.00 0.00 C ATOM 156 C SER A 12 0.743 4.153 2.655 1.00 0.00 C ATOM 157 O SER A 12 0.434 5.108 1.945 1.00 0.00 O ATOM 158 CB SER A 12 2.833 3.974 1.274 1.00 0.00 C ATOM 159 OG SER A 12 4.124 4.250 1.809 1.00 0.00 O ATOM 0 H SER A 12 0.583 2.044 1.245 1.00 0.00 H new ATOM 0 HA SER A 12 2.524 3.069 3.182 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.935 3.355 0.383 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.363 4.907 0.962 1.00 0.00 H new ATOM 0 HG SER A 12 4.669 4.702 1.131 1.00 0.00 H new ATOM 165 N CYS A 13 0.109 3.807 3.767 1.00 0.00 N ATOM 166 CA CYS A 13 -1.039 4.562 4.238 1.00 0.00 C ATOM 167 C CYS A 13 -1.069 4.488 5.766 1.00 0.00 C ATOM 168 O CYS A 13 -1.239 5.504 6.437 1.00 0.00 O ATOM 169 CB CYS A 13 -2.342 4.057 3.616 1.00 0.00 C ATOM 170 SG CYS A 13 -3.862 4.818 4.295 1.00 0.00 S ATOM 0 H CYS A 13 0.369 3.015 4.354 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.945 5.603 3.928 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.310 4.239 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.400 2.977 3.755 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.901 3.274 6.270 1.00 0.00 N TER 178 NH2 A 14