USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=5 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= -0.632 (180deg=-1.35) USER MOD Single : A 4 ASN :FLIP amide:sc= -0.328 F(o=-1.1,f=-0.33) USER MOD Single : A 10 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0782) USER MOD Single : A 11 TYR OH : rot -83:sc= 0.0532 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.709 6.004 -3.116 1.00 0.00 N ATOM 2 CA ILE A 1 1.333 5.276 -1.921 1.00 0.00 C ATOM 3 C ILE A 1 0.273 4.239 -2.261 1.00 0.00 C ATOM 4 O ILE A 1 -0.165 4.149 -3.406 1.00 0.00 O ATOM 5 CB ILE A 1 0.816 6.255 -0.871 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.036 7.324 -1.548 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.998 6.916 -0.167 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.269 6.675 -2.168 1.00 0.00 C ATOM 0 H1 ILE A 1 2.170 6.897 -2.848 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.368 5.430 -3.680 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.859 6.209 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 1 2.203 4.758 -1.517 1.00 0.00 H new ATOM 0 HB ILE A 1 0.211 5.718 -0.140 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.336 8.079 -0.821 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.545 7.834 -2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.630 7.616 0.583 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.607 6.152 0.317 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.603 7.453 -0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.878 7.439 -2.652 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -0.959 5.936 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.853 6.185 -1.389 1.00 0.00 H new ATOM 22 N CYS A 2 -0.114 3.478 -1.247 1.00 0.00 N ATOM 23 CA CYS A 2 -1.119 2.445 -1.428 1.00 0.00 C ATOM 24 C CYS A 2 -1.685 2.079 -0.054 1.00 0.00 C ATOM 25 O CYS A 2 -0.985 1.502 0.776 1.00 0.00 O ATOM 26 CB CYS A 2 -0.553 1.224 -2.156 1.00 0.00 C ATOM 27 SG CYS A 2 -1.812 0.080 -2.831 1.00 0.00 S ATOM 0 H CYS A 2 0.251 3.557 -0.298 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.921 2.823 -2.062 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.081 1.568 -2.974 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.087 0.672 -1.467 1.00 0.00 H new ATOM 32 N CYS A 3 -2.948 2.430 0.143 1.00 0.00 N ATOM 33 CA CYS A 3 -3.615 2.146 1.402 1.00 0.00 C ATOM 34 C CYS A 3 -4.394 0.838 1.248 1.00 0.00 C ATOM 35 O CYS A 3 -5.623 0.837 1.282 1.00 0.00 O ATOM 36 CB CYS A 3 -4.519 3.302 1.836 1.00 0.00 C ATOM 37 SG CYS A 3 -5.010 3.272 3.599 1.00 0.00 S ATOM 0 H CYS A 3 -3.526 2.908 -0.548 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.874 2.035 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.006 4.242 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.420 3.291 1.222 1.00 0.00 H new ATOM 42 N ASN A 4 -3.646 -0.243 1.083 1.00 0.00 N ATOM 43 CA ASN A 4 -4.251 -1.554 0.923 1.00 0.00 C ATOM 44 C ASN A 4 -3.259 -2.627 1.381 1.00 0.00 C ATOM 45 O ASN A 4 -2.048 -2.434 1.295 1.00 0.00 O ATOM 46 CB ASN A 4 -4.601 -1.825 -0.541 1.00 0.00 C ATOM 47 CG ASN A 4 -6.085 -2.156 -0.698 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.320 -3.341 -1.253 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.960 -1.385 -0.340 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.626 -0.238 1.057 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.162 -1.581 1.521 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.354 -0.952 -1.145 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.999 -2.653 -0.915 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.710 -0.489 0.080 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.941 -1.636 -0.460 1.00 0.00 H new ATOM 56 N PRO A 5 -3.827 -3.763 1.867 1.00 0.00 N ATOM 57 CA PRO A 5 -3.007 -4.866 2.338 1.00 0.00 C ATOM 58 C PRO A 5 -2.394 -5.633 1.163 1.00 0.00 C ATOM 59 O PRO A 5 -1.295 -6.174 1.275 1.00 0.00 O ATOM 60 CB PRO A 5 -3.940 -5.718 3.181 1.00 0.00 C ATOM 61 CG PRO A 5 -5.349 -5.320 2.776 1.00 0.00 C ATOM 62 CD PRO A 5 -5.258 -4.026 1.983 1.00 0.00 C ATOM 0 HA PRO A 5 -2.152 -4.534 2.927 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.768 -6.779 3.002 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.775 -5.543 4.244 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.809 -6.104 2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.976 -5.184 3.657 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.723 -4.129 1.002 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.770 -3.211 2.494 1.00 0.00 H new ATOM 70 N ALA A 6 -3.133 -5.656 0.063 1.00 0.00 N ATOM 71 CA ALA A 6 -2.677 -6.348 -1.129 1.00 0.00 C ATOM 72 C ALA A 6 -1.470 -5.610 -1.713 1.00 0.00 C ATOM 73 O ALA A 6 -0.811 -6.112 -2.622 1.00 0.00 O ATOM 74 CB ALA A 6 -3.831 -6.459 -2.129 1.00 0.00 C ATOM 0 H ALA A 6 -4.044 -5.206 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.358 -7.361 -0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.488 -6.979 -3.024 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.651 -7.017 -1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.176 -5.461 -2.399 1.00 0.00 H new ATOM 80 N CYS A 7 -1.218 -4.430 -1.166 1.00 0.00 N ATOM 81 CA CYS A 7 -0.102 -3.617 -1.619 1.00 0.00 C ATOM 82 C CYS A 7 1.191 -4.235 -1.083 1.00 0.00 C ATOM 83 O CYS A 7 2.245 -4.112 -1.704 1.00 0.00 O ATOM 84 CB CYS A 7 -0.257 -2.156 -1.194 1.00 0.00 C ATOM 85 SG CYS A 7 -1.853 -1.387 -1.652 1.00 0.00 S ATOM 0 H CYS A 7 -1.768 -4.017 -0.413 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.074 -3.608 -2.709 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.137 -2.092 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.551 -1.575 -1.639 1.00 0.00 H new ATOM 90 N GLY A 8 1.067 -4.885 0.065 1.00 0.00 N ATOM 91 CA GLY A 8 2.212 -5.520 0.692 1.00 0.00 C ATOM 92 C GLY A 8 3.403 -4.562 0.758 1.00 0.00 C ATOM 93 O GLY A 8 3.420 -3.643 1.575 1.00 0.00 O ATOM 0 H GLY A 8 0.190 -4.985 0.577 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.946 -5.845 1.698 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.489 -6.413 0.131 1.00 0.00 H new ATOM 97 N PRO A 9 4.397 -4.817 -0.135 1.00 0.00 N ATOM 98 CA PRO A 9 5.589 -3.988 -0.186 1.00 0.00 C ATOM 99 C PRO A 9 5.293 -2.641 -0.847 1.00 0.00 C ATOM 100 O PRO A 9 6.199 -1.838 -1.065 1.00 0.00 O ATOM 101 CB PRO A 9 6.611 -4.814 -0.950 1.00 0.00 C ATOM 102 CG PRO A 9 5.816 -5.871 -1.699 1.00 0.00 C ATOM 103 CD PRO A 9 4.412 -5.897 -1.116 1.00 0.00 C ATOM 0 HA PRO A 9 5.965 -3.731 0.804 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.180 -4.191 -1.640 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.329 -5.274 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.783 -5.641 -2.764 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.289 -6.848 -1.598 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.660 -5.740 -1.889 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.195 -6.858 -0.650 1.00 0.00 H new ATOM 111 N LYS A 10 4.019 -2.433 -1.150 1.00 0.00 N ATOM 112 CA LYS A 10 3.591 -1.198 -1.782 1.00 0.00 C ATOM 113 C LYS A 10 2.672 -0.433 -0.828 1.00 0.00 C ATOM 114 O LYS A 10 2.245 0.680 -1.131 1.00 0.00 O ATOM 115 CB LYS A 10 2.961 -1.485 -3.147 1.00 0.00 C ATOM 116 CG LYS A 10 2.792 -0.196 -3.954 1.00 0.00 C ATOM 117 CD LYS A 10 1.501 -0.229 -4.775 1.00 0.00 C ATOM 118 CE LYS A 10 1.543 0.804 -5.903 1.00 0.00 C ATOM 119 NZ LYS A 10 0.538 1.866 -5.672 1.00 0.00 N ATOM 0 H LYS A 10 3.270 -3.101 -0.969 1.00 0.00 H new ATOM 0 HA LYS A 10 4.448 -0.555 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.587 -2.185 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.991 -1.963 -3.011 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.777 0.660 -3.280 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.646 -0.064 -4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.358 -1.225 -5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.648 -0.030 -4.126 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.538 1.244 -5.964 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.351 0.316 -6.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.497 2.492 -6.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.395 1.433 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.805 2.420 -4.833 1.00 0.00 H new ATOM 133 N TYR A 11 2.394 -1.061 0.305 1.00 0.00 N ATOM 134 CA TYR A 11 1.532 -0.454 1.305 1.00 0.00 C ATOM 135 C TYR A 11 2.177 0.803 1.894 1.00 0.00 C ATOM 136 O TYR A 11 3.224 0.726 2.535 1.00 0.00 O ATOM 137 CB TYR A 11 1.373 -1.496 2.414 1.00 0.00 C ATOM 138 CG TYR A 11 0.491 -1.037 3.577 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.722 -0.430 3.326 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.909 -1.232 4.878 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.551 0.002 4.421 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.081 -0.800 5.973 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.109 -0.204 5.690 1.00 0.00 C ATOM 144 OH TYR A 11 -1.892 0.203 6.725 1.00 0.00 O ATOM 0 H TYR A 11 2.750 -1.984 0.553 1.00 0.00 H new ATOM 0 HA TYR A 11 0.579 -0.163 0.864 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.949 -2.405 1.987 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.359 -1.755 2.799 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.050 -0.279 2.308 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.858 -1.709 5.074 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.503 0.479 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.397 -0.945 6.995 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.749 1.159 6.888 1.00 0.00 H new ATOM 154 N SER A 12 1.526 1.931 1.654 1.00 0.00 N ATOM 155 CA SER A 12 2.023 3.203 2.152 1.00 0.00 C ATOM 156 C SER A 12 0.852 4.091 2.580 1.00 0.00 C ATOM 157 O SER A 12 0.506 5.044 1.884 1.00 0.00 O ATOM 158 CB SER A 12 2.871 3.915 1.096 1.00 0.00 C ATOM 159 OG SER A 12 4.197 4.160 1.554 1.00 0.00 O ATOM 0 H SER A 12 0.658 1.991 1.121 1.00 0.00 H new ATOM 0 HA SER A 12 2.657 3.007 3.016 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.906 3.309 0.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.399 4.861 0.829 1.00 0.00 H new ATOM 0 HG SER A 12 4.707 4.614 0.851 1.00 0.00 H new ATOM 165 N CYS A 13 0.275 3.745 3.721 1.00 0.00 N ATOM 166 CA CYS A 13 -0.849 4.500 4.249 1.00 0.00 C ATOM 167 C CYS A 13 -0.800 4.427 5.777 1.00 0.00 C ATOM 168 O CYS A 13 -0.941 5.443 6.455 1.00 0.00 O ATOM 169 CB CYS A 13 -2.182 3.991 3.696 1.00 0.00 C ATOM 170 SG CYS A 13 -3.666 4.737 4.462 1.00 0.00 S ATOM 0 H CYS A 13 0.564 2.953 4.294 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.773 5.540 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.210 4.181 2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.226 2.910 3.830 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.603 3.214 6.274 1.00 0.00 N TER 178 NH2 A 14