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+ 160:sc= -0.0821 (180deg=-0.787) USER MOD Single : A 4 ASN : amide:sc= -1.73 K(o=-1.7,f=-6.3!) 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 1.752 5.945 -3.092 1.00 0.00 N ATOM 2 CA ILE A 1 1.336 5.249 -1.892 1.00 0.00 C ATOM 3 C ILE A 1 0.264 4.224 -2.236 1.00 0.00 C ATOM 4 O ILE A 1 -0.182 4.150 -3.380 1.00 0.00 O ATOM 5 CB ILE A 1 0.812 6.258 -0.874 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.001 7.332 -1.594 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.989 6.908 -0.153 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.885 8.061 -0.586 1.00 0.00 C ATOM 0 H1 ILE A 1 2.208 6.843 -2.832 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.426 5.354 -3.620 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.921 6.139 -3.687 1.00 0.00 H new ATOM 0 HA ILE A 1 2.187 4.724 -1.458 1.00 0.00 H new ATOM 0 HB ILE A 1 0.177 5.748 -0.149 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.669 8.039 -2.086 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.612 6.879 -2.373 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.617 7.629 0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.570 6.141 0.360 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.623 7.418 -0.878 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.465 8.828 -1.099 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.562 7.349 -0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.261 8.527 0.177 1.00 0.00 H new ATOM 22 N CYS A 2 -0.124 3.456 -1.228 1.00 0.00 N ATOM 23 CA CYS A 2 -1.140 2.435 -1.413 1.00 0.00 C ATOM 24 C CYS A 2 -1.733 2.093 -0.044 1.00 0.00 C ATOM 25 O CYS A 2 -1.034 1.577 0.827 1.00 0.00 O ATOM 26 CB CYS A 2 -0.579 1.199 -2.117 1.00 0.00 C ATOM 27 SG CYS A 2 -1.842 0.064 -2.800 1.00 0.00 S ATOM 0 H CYS A 2 0.248 3.521 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.927 2.816 -2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.073 1.525 -2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.042 0.647 -1.411 1.00 0.00 H new ATOM 32 N CYS A 3 -3.015 2.394 0.102 1.00 0.00 N ATOM 33 CA CYS A 3 -3.710 2.124 1.350 1.00 0.00 C ATOM 34 C CYS A 3 -4.460 0.799 1.205 1.00 0.00 C ATOM 35 O CYS A 3 -5.690 0.778 1.174 1.00 0.00 O ATOM 36 CB CYS A 3 -4.646 3.272 1.735 1.00 0.00 C ATOM 37 SG CYS A 3 -5.155 3.288 3.493 1.00 0.00 S ATOM 0 H CYS A 3 -3.591 2.822 -0.623 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.988 2.044 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.154 4.217 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.539 3.218 1.113 1.00 0.00 H new ATOM 42 N ASN A 4 -3.689 -0.275 1.119 1.00 0.00 N ATOM 43 CA ASN A 4 -4.266 -1.602 0.979 1.00 0.00 C ATOM 44 C ASN A 4 -3.242 -2.648 1.423 1.00 0.00 C ATOM 45 O ASN A 4 -2.036 -2.425 1.320 1.00 0.00 O ATOM 46 CB ASN A 4 -4.635 -1.889 -0.477 1.00 0.00 C ATOM 47 CG ASN A 4 -6.115 -2.254 -0.606 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.836 -2.380 0.370 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.526 -2.415 -1.861 1.00 0.00 N ATOM 0 H ASN A 4 -2.670 -0.254 1.144 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.164 -1.647 1.595 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.418 -1.014 -1.090 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.021 -2.705 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.498 -2.659 -2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.869 -2.294 -2.632 1.00 0.00 H new ATOM 56 N PRO A 5 -3.773 -3.796 1.922 1.00 0.00 N ATOM 57 CA PRO A 5 -2.919 -4.878 2.382 1.00 0.00 C ATOM 58 C PRO A 5 -2.305 -5.633 1.202 1.00 0.00 C ATOM 59 O PRO A 5 -1.187 -6.138 1.297 1.00 0.00 O ATOM 60 CB PRO A 5 -3.818 -5.750 3.243 1.00 0.00 C ATOM 61 CG PRO A 5 -5.242 -5.387 2.858 1.00 0.00 C ATOM 62 CD PRO A 5 -5.195 -4.094 2.060 1.00 0.00 C ATOM 0 HA PRO A 5 -2.063 -4.523 2.956 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.623 -6.808 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.641 -5.567 4.303 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.692 -6.184 2.267 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.858 -5.264 3.748 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.671 -4.212 1.087 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.720 -3.290 2.577 1.00 0.00 H new ATOM 70 N ALA A 6 -3.064 -5.685 0.117 1.00 0.00 N ATOM 71 CA ALA A 6 -2.609 -6.371 -1.081 1.00 0.00 C ATOM 72 C ALA A 6 -1.430 -5.605 -1.685 1.00 0.00 C ATOM 73 O ALA A 6 -0.769 -6.094 -2.600 1.00 0.00 O ATOM 74 CB ALA A 6 -3.774 -6.514 -2.062 1.00 0.00 C ATOM 0 H ALA A 6 -3.990 -5.264 0.042 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.262 -7.375 -0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.432 -7.028 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.574 -7.090 -1.596 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.147 -5.526 -2.330 1.00 0.00 H new ATOM 80 N CYS A 7 -1.202 -4.414 -1.149 1.00 0.00 N ATOM 81 CA CYS A 7 -0.114 -3.576 -1.623 1.00 0.00 C ATOM 82 C CYS A 7 1.206 -4.186 -1.147 1.00 0.00 C ATOM 83 O CYS A 7 2.229 -4.060 -1.817 1.00 0.00 O ATOM 84 CB CYS A 7 -0.274 -2.126 -1.160 1.00 0.00 C ATOM 85 SG CYS A 7 -1.894 -1.370 -1.549 1.00 0.00 S ATOM 0 H CYS A 7 -1.752 -4.010 -0.391 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.125 -3.543 -2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.119 -2.085 -0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.511 -1.524 -1.618 1.00 0.00 H new ATOM 90 N GLY A 8 1.139 -4.833 0.007 1.00 0.00 N ATOM 91 CA GLY A 8 2.316 -5.463 0.581 1.00 0.00 C ATOM 92 C GLY A 8 3.482 -4.475 0.662 1.00 0.00 C ATOM 93 O GLY A 8 3.484 -3.580 1.505 1.00 0.00 O ATOM 0 H GLY A 8 0.288 -4.935 0.560 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.083 -5.838 1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.604 -6.323 -0.024 1.00 0.00 H new ATOM 97 N PRO A 9 4.470 -4.677 -0.250 1.00 0.00 N ATOM 98 CA PRO A 9 5.639 -3.815 -0.290 1.00 0.00 C ATOM 99 C PRO A 9 5.298 -2.457 -0.908 1.00 0.00 C ATOM 100 O PRO A 9 6.181 -1.625 -1.113 1.00 0.00 O ATOM 101 CB PRO A 9 6.673 -4.589 -1.091 1.00 0.00 C ATOM 102 CG PRO A 9 5.897 -5.645 -1.861 1.00 0.00 C ATOM 103 CD PRO A 9 4.501 -5.727 -1.264 1.00 0.00 C ATOM 0 HA PRO A 9 6.021 -3.578 0.703 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.215 -3.930 -1.769 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.412 -5.048 -0.435 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.845 -5.385 -2.918 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.398 -6.611 -1.794 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.735 -5.567 -2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.315 -6.707 -0.825 1.00 0.00 H new ATOM 111 N LYS A 10 4.016 -2.276 -1.187 1.00 0.00 N ATOM 112 CA LYS A 10 3.548 -1.033 -1.778 1.00 0.00 C ATOM 113 C LYS A 10 2.637 -0.311 -0.782 1.00 0.00 C ATOM 114 O LYS A 10 2.194 0.807 -1.039 1.00 0.00 O ATOM 115 CB LYS A 10 2.889 -1.299 -3.133 1.00 0.00 C ATOM 116 CG LYS A 10 2.648 0.008 -3.891 1.00 0.00 C ATOM 117 CD LYS A 10 1.323 -0.036 -4.654 1.00 0.00 C ATOM 118 CE LYS A 10 1.499 -0.693 -6.024 1.00 0.00 C ATOM 119 NZ LYS A 10 0.740 0.048 -7.056 1.00 0.00 N ATOM 0 H LYS A 10 3.287 -2.968 -1.015 1.00 0.00 H new ATOM 0 HA LYS A 10 4.387 -0.368 -1.983 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.523 -1.957 -3.727 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.942 -1.818 -2.985 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.640 0.843 -3.190 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.467 0.185 -4.588 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.584 -0.589 -4.074 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.938 0.976 -4.779 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.556 -0.717 -6.289 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.156 -1.727 -5.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.871 -0.412 -7.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.270 0.049 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.086 1.028 -7.105 1.00 0.00 H new ATOM 133 N TYR A 11 2.385 -0.981 0.333 1.00 0.00 N ATOM 134 CA TYR A 11 1.536 -0.418 1.369 1.00 0.00 C ATOM 135 C TYR A 11 2.155 0.853 1.954 1.00 0.00 C ATOM 136 O TYR A 11 3.212 0.801 2.580 1.00 0.00 O ATOM 137 CB TYR A 11 1.447 -1.480 2.465 1.00 0.00 C ATOM 138 CG TYR A 11 0.574 -1.075 3.655 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.987 -0.067 4.503 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.627 -1.718 3.881 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.166 0.314 5.623 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.448 -1.337 5.000 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.011 -0.340 5.815 1.00 0.00 C ATOM 144 OH TYR A 11 -1.787 0.020 6.873 1.00 0.00 O ATOM 0 H TYR A 11 2.754 -1.909 0.542 1.00 0.00 H new ATOM 0 HA TYR A 11 0.559 -0.154 0.964 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.052 -2.400 2.034 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.452 -1.702 2.824 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.926 0.436 4.326 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.950 -2.507 3.218 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.477 1.100 6.295 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.390 -1.832 5.188 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.598 -0.530 6.886 1.00 0.00 H new ATOM 154 N SER A 12 1.469 1.965 1.731 1.00 0.00 N ATOM 155 CA SER A 12 1.938 3.245 2.230 1.00 0.00 C ATOM 156 C SER A 12 0.747 4.130 2.602 1.00 0.00 C ATOM 157 O SER A 12 0.411 5.065 1.875 1.00 0.00 O ATOM 158 CB SER A 12 2.819 3.950 1.195 1.00 0.00 C ATOM 159 OG SER A 12 4.124 4.219 1.700 1.00 0.00 O ATOM 0 H SER A 12 0.592 2.005 1.211 1.00 0.00 H new ATOM 0 HA SER A 12 2.541 3.065 3.120 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.896 3.330 0.302 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.347 4.885 0.894 1.00 0.00 H new ATOM 0 HG SER A 12 4.656 4.667 1.010 1.00 0.00 H new ATOM 165 N CYS A 13 0.139 3.805 3.734 1.00 0.00 N ATOM 166 CA CYS A 13 -1.008 4.559 4.211 1.00 0.00 C ATOM 167 C CYS A 13 -1.005 4.520 5.741 1.00 0.00 C ATOM 168 O CYS A 13 -1.171 5.550 6.392 1.00 0.00 O ATOM 169 CB CYS A 13 -2.318 4.024 3.629 1.00 0.00 C ATOM 170 SG CYS A 13 -3.832 4.769 4.336 1.00 0.00 S ATOM 0 H CYS A 13 0.419 3.030 4.335 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.933 5.593 3.874 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.316 4.192 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.354 2.946 3.783 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.813 3.321 6.271 1.00 0.00 N TER 178 NH2 A 14