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+ 159:sc= -0.425 (180deg=-1.38!) USER MOD Single : A 4 ASN : amide:sc= -2.03 K(o=-2,f=-7.9!) 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 1.067 6.521 -3.055 1.00 0.00 N ATOM 2 CA ILE A 1 0.924 5.743 -1.841 1.00 0.00 C ATOM 3 C ILE A 1 -0.258 4.793 -1.974 1.00 0.00 C ATOM 4 O ILE A 1 -1.296 5.164 -2.517 1.00 0.00 O ATOM 5 CB ILE A 1 0.733 6.684 -0.655 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.030 7.955 -1.121 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.095 7.042 -0.065 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.644 8.630 0.070 1.00 0.00 C ATOM 0 H1 ILE A 1 1.611 7.384 -2.852 1.00 0.00 H new ATOM 0 H2 ILE A 1 1.566 5.957 -3.772 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.126 6.782 -3.413 1.00 0.00 H new ATOM 0 HA ILE A 1 1.823 5.150 -1.675 1.00 0.00 H new ATOM 0 HB ILE A 1 0.126 6.192 0.105 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.749 8.634 -1.578 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.711 7.715 -1.884 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.959 7.714 0.782 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.597 6.134 0.269 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.703 7.534 -0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.146 9.538 -0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.375 7.950 0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 1 0.108 8.884 0.817 1.00 0.00 H new ATOM 22 N CYS A 2 -0.065 3.584 -1.469 1.00 0.00 N ATOM 23 CA CYS A 2 -1.108 2.574 -1.525 1.00 0.00 C ATOM 24 C CYS A 2 -1.771 2.490 -0.148 1.00 0.00 C ATOM 25 O CYS A 2 -1.130 2.747 0.870 1.00 0.00 O ATOM 26 CB CYS A 2 -0.562 1.219 -1.979 1.00 0.00 C ATOM 27 SG CYS A 2 -1.833 0.023 -2.527 1.00 0.00 S ATOM 0 H CYS A 2 0.799 3.281 -1.019 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.852 2.859 -2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.140 1.382 -2.797 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.002 0.777 -1.158 1.00 0.00 H new ATOM 32 N CYS A 3 -3.046 2.129 -0.161 1.00 0.00 N ATOM 33 CA CYS A 3 -3.801 2.007 1.074 1.00 0.00 C ATOM 34 C CYS A 3 -4.558 0.678 1.046 1.00 0.00 C ATOM 35 O CYS A 3 -5.784 0.659 0.956 1.00 0.00 O ATOM 36 CB CYS A 3 -4.744 3.195 1.280 1.00 0.00 C ATOM 37 SG CYS A 3 -5.271 3.465 3.011 1.00 0.00 S ATOM 0 H CYS A 3 -3.575 1.917 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.117 2.017 1.923 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.252 4.098 0.920 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.631 3.048 0.664 1.00 0.00 H new ATOM 42 N ASN A 4 -3.794 -0.402 1.124 1.00 0.00 N ATOM 43 CA ASN A 4 -4.377 -1.733 1.109 1.00 0.00 C ATOM 44 C ASN A 4 -3.333 -2.748 1.578 1.00 0.00 C ATOM 45 O ASN A 4 -2.132 -2.501 1.477 1.00 0.00 O ATOM 46 CB ASN A 4 -4.815 -2.126 -0.304 1.00 0.00 C ATOM 47 CG ASN A 4 -6.319 -2.402 -0.354 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.972 -2.611 0.655 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.831 -2.390 -1.582 1.00 0.00 N ATOM 0 H ASN A 4 -2.777 -0.382 1.198 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.245 -1.728 1.769 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.565 -1.327 -1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.268 -3.012 -0.625 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.827 -2.563 -1.721 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -6.228 -2.208 -2.384 1.00 0.00 H new ATOM 56 N PRO A 5 -3.841 -3.898 2.097 1.00 0.00 N ATOM 57 CA PRO A 5 -2.966 -4.951 2.583 1.00 0.00 C ATOM 58 C PRO A 5 -2.329 -5.716 1.420 1.00 0.00 C ATOM 59 O PRO A 5 -1.188 -6.163 1.518 1.00 0.00 O ATOM 60 CB PRO A 5 -3.851 -5.827 3.455 1.00 0.00 C ATOM 61 CG PRO A 5 -5.281 -5.504 3.054 1.00 0.00 C ATOM 62 CD PRO A 5 -5.257 -4.226 2.232 1.00 0.00 C ATOM 0 HA PRO A 5 -2.122 -4.565 3.155 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.631 -6.883 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.685 -5.620 4.512 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.709 -6.322 2.475 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.906 -5.378 3.938 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.724 -4.373 1.258 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.803 -3.425 2.730 1.00 0.00 H new ATOM 70 N ALA A 6 -3.095 -5.840 0.346 1.00 0.00 N ATOM 71 CA ALA A 6 -2.619 -6.543 -0.834 1.00 0.00 C ATOM 72 C ALA A 6 -1.442 -5.775 -1.438 1.00 0.00 C ATOM 73 O ALA A 6 -0.717 -6.305 -2.280 1.00 0.00 O ATOM 74 CB ALA A 6 -3.772 -6.716 -1.825 1.00 0.00 C ATOM 0 H ALA A 6 -4.041 -5.466 0.268 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.263 -7.539 -0.571 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.415 -7.243 -2.710 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.571 -7.292 -1.357 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.153 -5.737 -2.115 1.00 0.00 H new ATOM 80 N CYS A 7 -1.288 -4.539 -0.987 1.00 0.00 N ATOM 81 CA CYS A 7 -0.211 -3.694 -1.473 1.00 0.00 C ATOM 82 C CYS A 7 1.119 -4.306 -1.027 1.00 0.00 C ATOM 83 O CYS A 7 2.118 -4.214 -1.739 1.00 0.00 O ATOM 84 CB CYS A 7 -0.364 -2.250 -0.993 1.00 0.00 C ATOM 85 SG CYS A 7 -1.992 -1.492 -1.346 1.00 0.00 S ATOM 0 H CYS A 7 -1.891 -4.102 -0.290 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.243 -3.651 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.190 -2.219 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.412 -1.643 -1.459 1.00 0.00 H new ATOM 90 N GLY A 8 1.088 -4.915 0.149 1.00 0.00 N ATOM 91 CA GLY A 8 2.278 -5.542 0.698 1.00 0.00 C ATOM 92 C GLY A 8 3.460 -4.570 0.695 1.00 0.00 C ATOM 93 O GLY A 8 3.507 -3.642 1.501 1.00 0.00 O ATOM 0 H GLY A 8 0.258 -4.988 0.737 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.080 -5.877 1.716 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.529 -6.428 0.114 1.00 0.00 H new ATOM 97 N PRO A 9 4.412 -4.824 -0.243 1.00 0.00 N ATOM 98 CA PRO A 9 5.590 -3.982 -0.361 1.00 0.00 C ATOM 99 C PRO A 9 5.245 -2.646 -1.021 1.00 0.00 C ATOM 100 O PRO A 9 6.132 -1.838 -1.295 1.00 0.00 O ATOM 101 CB PRO A 9 6.582 -4.805 -1.167 1.00 0.00 C ATOM 102 CG PRO A 9 5.763 -5.879 -1.865 1.00 0.00 C ATOM 103 CD PRO A 9 4.390 -5.914 -1.213 1.00 0.00 C ATOM 0 HA PRO A 9 6.012 -3.710 0.607 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.108 -4.183 -1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.338 -5.249 -0.520 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.675 -5.661 -2.929 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.252 -6.849 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.599 -5.773 -1.949 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.207 -6.872 -0.727 1.00 0.00 H new ATOM 111 N LYS A 10 3.957 -2.454 -1.258 1.00 0.00 N ATOM 112 CA LYS A 10 3.484 -1.230 -1.881 1.00 0.00 C ATOM 113 C LYS A 10 2.599 -0.467 -0.892 1.00 0.00 C ATOM 114 O LYS A 10 2.180 0.656 -1.167 1.00 0.00 O ATOM 115 CB LYS A 10 2.795 -1.536 -3.212 1.00 0.00 C ATOM 116 CG LYS A 10 2.660 -0.273 -4.063 1.00 0.00 C ATOM 117 CD LYS A 10 1.644 -0.476 -5.189 1.00 0.00 C ATOM 118 CE LYS A 10 2.314 -0.363 -6.561 1.00 0.00 C ATOM 119 NZ LYS A 10 2.099 0.985 -7.132 1.00 0.00 N ATOM 0 H LYS A 10 3.225 -3.126 -1.030 1.00 0.00 H new ATOM 0 HA LYS A 10 4.324 -0.580 -2.126 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.367 -2.287 -3.757 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.808 -1.960 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.350 0.562 -3.435 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.629 -0.010 -4.486 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.176 -1.455 -5.089 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.851 0.267 -5.106 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.382 -0.559 -6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.908 -1.119 -7.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.560 1.045 -8.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.079 1.158 -7.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.507 1.700 -6.497 1.00 0.00 H new ATOM 133 N TYR A 11 2.342 -1.109 0.238 1.00 0.00 N ATOM 134 CA TYR A 11 1.514 -0.507 1.270 1.00 0.00 C ATOM 135 C TYR A 11 2.134 0.798 1.776 1.00 0.00 C ATOM 136 O TYR A 11 3.217 0.789 2.359 1.00 0.00 O ATOM 137 CB TYR A 11 1.469 -1.516 2.417 1.00 0.00 C ATOM 138 CG TYR A 11 0.586 -1.085 3.591 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.949 -0.002 4.366 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.572 -1.780 3.874 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.117 0.403 5.470 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.403 -1.375 4.977 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.018 -0.303 5.721 1.00 0.00 C ATOM 144 OH TYR A 11 -1.802 0.080 6.764 1.00 0.00 O ATOM 0 H TYR A 11 2.693 -2.040 0.462 1.00 0.00 H new ATOM 0 HA TYR A 11 0.523 -0.274 0.881 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.106 -2.470 2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.483 -1.683 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.856 0.541 4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.855 -2.628 3.268 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.388 1.248 6.085 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.312 -1.910 5.209 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.579 -0.514 6.824 1.00 0.00 H new ATOM 154 N SER A 12 1.419 1.887 1.536 1.00 0.00 N ATOM 155 CA SER A 12 1.885 3.197 1.961 1.00 0.00 C ATOM 156 C SER A 12 0.701 4.048 2.424 1.00 0.00 C ATOM 157 O SER A 12 0.394 5.073 1.817 1.00 0.00 O ATOM 158 CB SER A 12 2.639 3.905 0.835 1.00 0.00 C ATOM 159 OG SER A 12 4.038 3.981 1.095 1.00 0.00 O ATOM 0 H SER A 12 0.521 1.890 1.053 1.00 0.00 H new ATOM 0 HA SER A 12 2.575 3.061 2.794 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.473 3.374 -0.102 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.239 4.911 0.707 1.00 0.00 H new ATOM 0 HG SER A 12 4.484 4.438 0.352 1.00 0.00 H new ATOM 165 N CYS A 13 0.068 3.591 3.496 1.00 0.00 N ATOM 166 CA CYS A 13 -1.074 4.299 4.047 1.00 0.00 C ATOM 167 C CYS A 13 -1.103 4.062 5.559 1.00 0.00 C ATOM 168 O CYS A 13 -2.042 3.465 6.080 1.00 0.00 O ATOM 169 CB CYS A 13 -2.382 3.870 3.379 1.00 0.00 C ATOM 170 SG CYS A 13 -3.856 4.824 3.893 1.00 0.00 S ATOM 0 H CYS A 13 0.325 2.740 3.996 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.973 5.366 3.848 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.268 3.959 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.555 2.816 3.596 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.060 4.543 6.220 1.00 0.00 N TER 178 NH2 A 14