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+ 161:sc= -0.125 (180deg=-0.754) USER MOD Single : A 4 ASN : amide:sc= -1.02 K(o=-1,f=-4.2!) 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 1.761 5.759 -3.205 1.00 0.00 N ATOM 2 CA ILE A 1 1.326 5.107 -1.986 1.00 0.00 C ATOM 3 C ILE A 1 0.220 4.111 -2.302 1.00 0.00 C ATOM 4 O ILE A 1 -0.289 4.079 -3.419 1.00 0.00 O ATOM 5 CB ILE A 1 0.840 6.160 -0.994 1.00 0.00 C ATOM 6 CG1 ILE A 1 0.046 7.231 -1.735 1.00 0.00 C ATOM 7 CG2 ILE A 1 2.041 6.802 -0.305 1.00 0.00 C ATOM 8 CD1 ILE A 1 -0.746 8.064 -0.730 1.00 0.00 C ATOM 0 H1 ILE A 1 2.263 6.639 -2.968 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.399 5.126 -3.728 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.933 5.981 -3.795 1.00 0.00 H new ATOM 0 HA ILE A 1 2.159 4.564 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 1 0.202 5.688 -0.247 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.721 7.872 -2.303 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.631 6.766 -2.452 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.695 7.554 0.404 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.608 6.037 0.226 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.680 7.274 -1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.314 8.830 -1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.432 7.418 -0.182 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.059 8.540 -0.031 1.00 0.00 H new ATOM 22 N CYS A 2 -0.124 3.317 -1.296 1.00 0.00 N ATOM 23 CA CYS A 2 -1.165 2.317 -1.456 1.00 0.00 C ATOM 24 C CYS A 2 -1.755 2.013 -0.078 1.00 0.00 C ATOM 25 O CYS A 2 -1.050 1.532 0.810 1.00 0.00 O ATOM 26 CB CYS A 2 -0.639 1.055 -2.142 1.00 0.00 C ATOM 27 SG CYS A 2 -1.934 -0.062 -2.793 1.00 0.00 S ATOM 0 H CYS A 2 0.300 3.347 -0.369 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.947 2.706 -2.108 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.013 1.350 -2.964 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.025 0.501 -1.432 1.00 0.00 H new ATOM 32 N CYS A 3 -3.039 2.306 0.060 1.00 0.00 N ATOM 33 CA CYS A 3 -3.731 2.069 1.316 1.00 0.00 C ATOM 34 C CYS A 3 -4.489 0.745 1.205 1.00 0.00 C ATOM 35 O CYS A 3 -5.719 0.730 1.176 1.00 0.00 O ATOM 36 CB CYS A 3 -4.660 3.231 1.677 1.00 0.00 C ATOM 37 SG CYS A 3 -5.138 3.310 3.441 1.00 0.00 S ATOM 0 H CYS A 3 -3.619 2.706 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.006 2.004 2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.171 4.167 1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.564 3.156 1.073 1.00 0.00 H new ATOM 42 N ASN A 4 -3.724 -0.335 1.147 1.00 0.00 N ATOM 43 CA ASN A 4 -4.308 -1.661 1.040 1.00 0.00 C ATOM 44 C ASN A 4 -3.282 -2.704 1.492 1.00 0.00 C ATOM 45 O ASN A 4 -2.078 -2.483 1.379 1.00 0.00 O ATOM 46 CB ASN A 4 -4.697 -1.977 -0.405 1.00 0.00 C ATOM 47 CG ASN A 4 -6.179 -2.343 -0.507 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.945 -2.203 0.432 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.539 -2.817 -1.696 1.00 0.00 N ATOM 0 H ASN A 4 -2.704 -0.319 1.172 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.199 -1.688 1.668 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.487 -1.115 -1.038 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.089 -2.802 -0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.508 -3.089 -1.865 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.847 -2.909 -2.439 1.00 0.00 H new ATOM 56 N PRO A 5 -3.812 -3.845 2.007 1.00 0.00 N ATOM 57 CA PRO A 5 -2.957 -4.922 2.477 1.00 0.00 C ATOM 58 C PRO A 5 -2.351 -5.692 1.302 1.00 0.00 C ATOM 59 O PRO A 5 -1.230 -6.191 1.395 1.00 0.00 O ATOM 60 CB PRO A 5 -3.853 -5.783 3.353 1.00 0.00 C ATOM 61 CG PRO A 5 -5.280 -5.423 2.970 1.00 0.00 C ATOM 62 CD PRO A 5 -5.234 -4.140 2.156 1.00 0.00 C ATOM 0 HA PRO A 5 -2.098 -4.561 3.043 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.660 -6.843 3.187 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.671 -5.587 4.410 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.734 -6.227 2.391 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.892 -5.288 3.862 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.715 -4.269 1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.755 -3.329 2.665 1.00 0.00 H new ATOM 70 N ALA A 6 -3.118 -5.763 0.224 1.00 0.00 N ATOM 71 CA ALA A 6 -2.669 -6.464 -0.967 1.00 0.00 C ATOM 72 C ALA A 6 -1.496 -5.705 -1.590 1.00 0.00 C ATOM 73 O ALA A 6 -0.840 -6.207 -2.502 1.00 0.00 O ATOM 74 CB ALA A 6 -3.842 -6.624 -1.937 1.00 0.00 C ATOM 0 H ALA A 6 -4.046 -5.347 0.150 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.316 -7.464 -0.714 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.506 -7.150 -2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.636 -7.196 -1.457 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.221 -5.641 -2.215 1.00 0.00 H new ATOM 80 N CYS A 7 -1.267 -4.506 -1.073 1.00 0.00 N ATOM 81 CA CYS A 7 -0.184 -3.673 -1.567 1.00 0.00 C ATOM 82 C CYS A 7 1.140 -4.275 -1.094 1.00 0.00 C ATOM 83 O CYS A 7 2.158 -4.157 -1.774 1.00 0.00 O ATOM 84 CB CYS A 7 -0.342 -2.218 -1.120 1.00 0.00 C ATOM 85 SG CYS A 7 -1.967 -1.469 -1.503 1.00 0.00 S ATOM 0 H CYS A 7 -1.813 -4.092 -0.317 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.204 -3.654 -2.657 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.177 -2.163 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.438 -1.621 -1.593 1.00 0.00 H new ATOM 90 N GLY A 8 1.083 -4.908 0.069 1.00 0.00 N ATOM 91 CA GLY A 8 2.266 -5.529 0.641 1.00 0.00 C ATOM 92 C GLY A 8 3.434 -4.542 0.689 1.00 0.00 C ATOM 93 O GLY A 8 3.449 -3.632 1.517 1.00 0.00 O ATOM 0 H GLY A 8 0.237 -5.004 0.630 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.044 -5.885 1.647 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.546 -6.401 0.049 1.00 0.00 H new ATOM 97 N PRO A 9 4.411 -4.761 -0.231 1.00 0.00 N ATOM 98 CA PRO A 9 5.580 -3.901 -0.301 1.00 0.00 C ATOM 99 C PRO A 9 5.234 -2.555 -0.938 1.00 0.00 C ATOM 100 O PRO A 9 6.115 -1.728 -1.171 1.00 0.00 O ATOM 101 CB PRO A 9 6.602 -4.692 -1.102 1.00 0.00 C ATOM 102 CG PRO A 9 5.815 -5.760 -1.844 1.00 0.00 C ATOM 103 CD PRO A 9 4.427 -5.829 -1.227 1.00 0.00 C ATOM 0 HA PRO A 9 5.974 -3.646 0.683 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.137 -4.046 -1.799 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.348 -5.141 -0.447 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.750 -5.518 -2.905 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.315 -6.725 -1.767 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.652 -5.681 -1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.245 -6.801 -0.768 1.00 0.00 H new ATOM 111 N LYS A 10 3.948 -2.374 -1.202 1.00 0.00 N ATOM 112 CA LYS A 10 3.474 -1.141 -1.808 1.00 0.00 C ATOM 113 C LYS A 10 2.577 -0.401 -0.813 1.00 0.00 C ATOM 114 O LYS A 10 2.128 0.711 -1.085 1.00 0.00 O ATOM 115 CB LYS A 10 2.798 -1.429 -3.150 1.00 0.00 C ATOM 116 CG LYS A 10 2.577 -0.138 -3.940 1.00 0.00 C ATOM 117 CD LYS A 10 1.619 -0.368 -5.111 1.00 0.00 C ATOM 118 CE LYS A 10 1.041 0.955 -5.616 1.00 0.00 C ATOM 119 NZ LYS A 10 1.883 1.508 -6.700 1.00 0.00 N ATOM 0 H LYS A 10 3.219 -3.061 -1.007 1.00 0.00 H new ATOM 0 HA LYS A 10 4.311 -0.481 -2.035 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.414 -2.115 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.842 -1.924 -2.981 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.174 0.631 -3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.532 0.232 -4.314 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.145 -0.872 -5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.809 -1.027 -4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.025 0.800 -5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.980 1.669 -4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.477 2.406 -7.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.845 1.675 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.920 0.832 -7.490 1.00 0.00 H new ATOM 133 N TYR A 11 2.343 -1.049 0.318 1.00 0.00 N ATOM 134 CA TYR A 11 1.508 -0.467 1.355 1.00 0.00 C ATOM 135 C TYR A 11 2.142 0.806 1.920 1.00 0.00 C ATOM 136 O TYR A 11 3.206 0.752 2.535 1.00 0.00 O ATOM 137 CB TYR A 11 1.420 -1.516 2.465 1.00 0.00 C ATOM 138 CG TYR A 11 0.555 -1.093 3.654 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.965 -0.063 4.475 1.00 0.00 C ATOM 140 CD2 TYR A 11 -0.637 -1.743 3.905 1.00 0.00 C ATOM 141 CE1 TYR A 11 0.150 0.335 5.593 1.00 0.00 C ATOM 142 CE2 TYR A 11 -1.452 -1.345 5.023 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.019 -0.326 5.813 1.00 0.00 C ATOM 144 OH TYR A 11 -1.789 0.050 6.868 1.00 0.00 O ATOM 0 H TYR A 11 2.717 -1.972 0.539 1.00 0.00 H new ATOM 0 HA TYR A 11 0.530 -0.200 0.955 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.019 -2.439 2.047 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.426 -1.738 2.821 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.898 0.445 4.279 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.958 -2.550 3.263 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.459 1.140 6.243 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -2.387 -1.845 5.230 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.594 -0.508 6.901 1.00 0.00 H new ATOM 154 N SER A 12 1.462 1.919 1.692 1.00 0.00 N ATOM 155 CA SER A 12 1.946 3.203 2.170 1.00 0.00 C ATOM 156 C SER A 12 0.765 4.108 2.527 1.00 0.00 C ATOM 157 O SER A 12 0.449 5.041 1.791 1.00 0.00 O ATOM 158 CB SER A 12 2.837 3.879 1.127 1.00 0.00 C ATOM 159 OG SER A 12 4.131 4.177 1.643 1.00 0.00 O ATOM 0 H SER A 12 0.579 1.959 1.182 1.00 0.00 H new ATOM 0 HA SER A 12 2.546 3.031 3.063 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.934 3.229 0.257 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.362 4.799 0.786 1.00 0.00 H new ATOM 0 HG SER A 12 4.670 4.606 0.946 1.00 0.00 H new ATOM 165 N CYS A 13 0.144 3.798 3.656 1.00 0.00 N ATOM 166 CA CYS A 13 -0.995 4.572 4.120 1.00 0.00 C ATOM 167 C CYS A 13 -1.005 4.544 5.650 1.00 0.00 C ATOM 168 O CYS A 13 -1.163 5.581 6.292 1.00 0.00 O ATOM 169 CB CYS A 13 -2.309 4.053 3.531 1.00 0.00 C ATOM 170 SG CYS A 13 -3.817 4.839 4.207 1.00 0.00 S ATOM 0 H CYS A 13 0.408 3.022 4.263 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.901 5.603 3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.291 4.203 2.451 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.368 2.978 3.703 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.835 3.345 6.189 1.00 0.00 N TER 178 NH2 A 14