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= -0.532 (180deg=-1.28) USER MOD Single : A 4 ASN : amide:sc= -0.685 X(o=-0.69,f=-0.28) 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 1.608 6.064 -3.012 1.00 0.00 N ATOM 2 CA ILE A 1 1.247 5.319 -1.822 1.00 0.00 C ATOM 3 C ILE A 1 0.187 4.282 -2.164 1.00 0.00 C ATOM 4 O ILE A 1 -0.262 4.205 -3.306 1.00 0.00 O ATOM 5 CB ILE A 1 0.736 6.283 -0.755 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.132 7.354 -1.410 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.922 6.945 -0.058 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.376 6.705 -2.008 1.00 0.00 C ATOM 0 H1 ILE A 1 2.069 6.955 -2.737 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.263 5.499 -3.590 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.752 6.273 -3.564 1.00 0.00 H new ATOM 0 HA ILE A 1 2.123 4.799 -1.434 1.00 0.00 H new ATOM 0 HB ILE A 1 0.144 5.734 -0.023 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -0.419 8.105 -0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 1 0.432 7.869 -2.188 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.558 7.634 0.704 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.542 6.180 0.410 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.514 7.494 -0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.996 7.470 -2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.079 5.971 -2.757 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -1.943 6.210 -1.219 1.00 0.00 H new ATOM 22 N CYS A 2 -0.185 3.506 -1.157 1.00 0.00 N ATOM 23 CA CYS A 2 -1.190 2.471 -1.341 1.00 0.00 C ATOM 24 C CYS A 2 -1.739 2.085 0.033 1.00 0.00 C ATOM 25 O CYS A 2 -1.028 1.497 0.847 1.00 0.00 O ATOM 26 CB CYS A 2 -0.627 1.263 -2.092 1.00 0.00 C ATOM 27 SG CYS A 2 -1.888 0.124 -2.770 1.00 0.00 S ATOM 0 H CYS A 2 0.191 3.572 -0.211 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.001 2.854 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.003 1.621 -2.911 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.022 0.704 -1.418 1.00 0.00 H new ATOM 32 N CYS A 3 -3.000 2.430 0.251 1.00 0.00 N ATOM 33 CA CYS A 3 -3.652 2.126 1.513 1.00 0.00 C ATOM 34 C CYS A 3 -4.428 0.818 1.350 1.00 0.00 C ATOM 35 O CYS A 3 -5.656 0.811 1.397 1.00 0.00 O ATOM 36 CB CYS A 3 -4.556 3.272 1.972 1.00 0.00 C ATOM 37 SG CYS A 3 -5.029 3.214 3.740 1.00 0.00 S ATOM 0 H CYS A 3 -3.587 2.917 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.901 2.007 2.294 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.049 4.217 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.463 3.266 1.367 1.00 0.00 H new ATOM 42 N ASN A 4 -3.677 -0.258 1.162 1.00 0.00 N ATOM 43 CA ASN A 4 -4.279 -1.569 0.992 1.00 0.00 C ATOM 44 C ASN A 4 -3.279 -2.644 1.423 1.00 0.00 C ATOM 45 O ASN A 4 -2.069 -2.446 1.327 1.00 0.00 O ATOM 46 CB ASN A 4 -4.643 -1.823 -0.473 1.00 0.00 C ATOM 47 CG ASN A 4 -6.129 -2.157 -0.617 1.00 0.00 C ATOM 48 OD1 ASN A 4 -7.001 -1.442 -0.153 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.366 -3.281 -1.288 1.00 0.00 N ATOM 0 H ASN A 4 -2.658 -0.248 1.124 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.183 -1.606 1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.405 -0.942 -1.069 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.042 -2.644 -0.864 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.326 -3.591 -1.441 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.588 -3.833 -1.650 1.00 0.00 H new ATOM 56 N PRO A 5 -3.836 -3.789 1.902 1.00 0.00 N ATOM 57 CA PRO A 5 -3.007 -4.895 2.348 1.00 0.00 C ATOM 58 C PRO A 5 -2.405 -5.645 1.157 1.00 0.00 C ATOM 59 O PRO A 5 -1.303 -6.183 1.251 1.00 0.00 O ATOM 60 CB PRO A 5 -3.928 -5.762 3.191 1.00 0.00 C ATOM 61 CG PRO A 5 -5.342 -5.363 2.807 1.00 0.00 C ATOM 62 CD PRO A 5 -5.265 -4.059 2.030 1.00 0.00 C ATOM 0 HA PRO A 5 -2.146 -4.567 2.931 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.754 -6.820 2.996 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.752 -5.600 4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.807 -6.141 2.201 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.959 -5.241 3.697 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.740 -4.151 1.053 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.775 -3.253 2.557 1.00 0.00 H new ATOM 70 N ALA A 6 -3.156 -5.656 0.066 1.00 0.00 N ATOM 71 CA ALA A 6 -2.710 -6.331 -1.141 1.00 0.00 C ATOM 72 C ALA A 6 -1.513 -5.581 -1.727 1.00 0.00 C ATOM 73 O ALA A 6 -0.859 -6.070 -2.648 1.00 0.00 O ATOM 74 CB ALA A 6 -3.875 -6.432 -2.129 1.00 0.00 C ATOM 0 H ALA A 6 -4.070 -5.209 -0.008 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.384 -7.346 -0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.541 -6.938 -3.035 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.689 -6.998 -1.676 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.226 -5.431 -2.381 1.00 0.00 H new ATOM 80 N CYS A 7 -1.260 -4.406 -1.168 1.00 0.00 N ATOM 81 CA CYS A 7 -0.151 -3.584 -1.624 1.00 0.00 C ATOM 82 C CYS A 7 1.149 -4.202 -1.108 1.00 0.00 C ATOM 83 O CYS A 7 2.197 -4.067 -1.737 1.00 0.00 O ATOM 84 CB CYS A 7 -0.308 -2.128 -1.180 1.00 0.00 C ATOM 85 SG CYS A 7 -1.912 -1.361 -1.614 1.00 0.00 S ATOM 0 H CYS A 7 -1.803 -4.004 -0.404 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.133 -3.563 -2.714 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.177 -2.077 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.493 -1.539 -1.626 1.00 0.00 H new ATOM 90 N GLY A 8 1.039 -4.868 0.032 1.00 0.00 N ATOM 91 CA GLY A 8 2.194 -5.507 0.641 1.00 0.00 C ATOM 92 C GLY A 8 3.381 -4.545 0.707 1.00 0.00 C ATOM 93 O GLY A 8 3.403 -3.635 1.535 1.00 0.00 O ATOM 0 H GLY A 8 0.168 -4.979 0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.939 -5.846 1.645 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.470 -6.392 0.067 1.00 0.00 H new ATOM 97 N PRO A 9 4.366 -4.784 -0.200 1.00 0.00 N ATOM 98 CA PRO A 9 5.555 -3.950 -0.251 1.00 0.00 C ATOM 99 C PRO A 9 5.246 -2.595 -0.893 1.00 0.00 C ATOM 100 O PRO A 9 6.148 -1.787 -1.110 1.00 0.00 O ATOM 101 CB PRO A 9 6.571 -4.762 -1.038 1.00 0.00 C ATOM 102 CG PRO A 9 5.772 -5.813 -1.791 1.00 0.00 C ATOM 103 CD PRO A 9 4.375 -5.852 -1.195 1.00 0.00 C ATOM 0 HA PRO A 9 5.941 -3.705 0.739 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.129 -4.128 -1.727 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.299 -5.227 -0.373 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.727 -5.570 -2.853 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.250 -6.789 -1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.614 -5.688 -1.958 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.166 -6.820 -0.739 1.00 0.00 H new ATOM 111 N LYS A 10 3.969 -2.390 -1.179 1.00 0.00 N ATOM 112 CA LYS A 10 3.529 -1.147 -1.792 1.00 0.00 C ATOM 113 C LYS A 10 2.618 -0.398 -0.819 1.00 0.00 C ATOM 114 O LYS A 10 2.184 0.717 -1.102 1.00 0.00 O ATOM 115 CB LYS A 10 2.886 -1.419 -3.152 1.00 0.00 C ATOM 116 CG LYS A 10 2.735 -0.126 -3.957 1.00 0.00 C ATOM 117 CD LYS A 10 1.485 -0.171 -4.837 1.00 0.00 C ATOM 118 CE LYS A 10 1.843 0.059 -6.308 1.00 0.00 C ATOM 119 NZ LYS A 10 1.533 1.451 -6.705 1.00 0.00 N ATOM 0 H LYS A 10 3.224 -3.063 -0.998 1.00 0.00 H new ATOM 0 HA LYS A 10 4.382 -0.499 -1.993 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.495 -2.130 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.908 -1.879 -3.010 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.676 0.725 -3.278 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.617 0.024 -4.579 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.992 -1.136 -4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.776 0.589 -4.508 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.902 -0.143 -6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.288 -0.637 -6.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.782 1.590 -7.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.517 1.632 -6.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.082 2.110 -6.117 1.00 0.00 H new ATOM 133 N TYR A 11 2.352 -1.042 0.309 1.00 0.00 N ATOM 134 CA TYR A 11 1.500 -0.450 1.325 1.00 0.00 C ATOM 135 C TYR A 11 2.147 0.800 1.924 1.00 0.00 C ATOM 136 O TYR A 11 3.200 0.718 2.554 1.00 0.00 O ATOM 137 CB TYR A 11 1.354 -1.509 2.421 1.00 0.00 C ATOM 138 CG TYR A 11 0.485 -1.067 3.600 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.790 -0.589 3.377 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.977 -1.148 4.887 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.609 -0.174 4.488 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.158 -0.732 5.998 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.093 -0.266 5.744 1.00 0.00 C ATOM 144 OH TYR A 11 -1.865 0.127 6.792 1.00 0.00 O ATOM 0 H TYR A 11 2.712 -1.968 0.541 1.00 0.00 H new ATOM 0 HA TYR A 11 0.542 -0.154 0.898 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.926 -2.412 1.985 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.345 -1.773 2.792 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.174 -0.526 2.370 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.975 -1.523 5.062 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.609 0.201 4.328 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.531 -0.789 7.010 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.368 0.005 7.628 1.00 0.00 H new ATOM 154 N SER A 12 1.489 1.930 1.706 1.00 0.00 N ATOM 155 CA SER A 12 1.987 3.195 2.216 1.00 0.00 C ATOM 156 C SER A 12 0.819 4.073 2.668 1.00 0.00 C ATOM 157 O SER A 12 0.463 5.036 1.989 1.00 0.00 O ATOM 158 CB SER A 12 2.823 3.924 1.161 1.00 0.00 C ATOM 159 OG SER A 12 4.152 4.170 1.610 1.00 0.00 O ATOM 0 H SER A 12 0.616 1.995 1.183 1.00 0.00 H new ATOM 0 HA SER A 12 2.631 2.989 3.071 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.853 3.329 0.248 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.344 4.870 0.910 1.00 0.00 H new ATOM 0 HG SER A 12 4.654 4.635 0.908 1.00 0.00 H new ATOM 165 N CYS A 13 0.254 3.711 3.810 1.00 0.00 N ATOM 166 CA CYS A 13 -0.866 4.454 4.360 1.00 0.00 C ATOM 167 C CYS A 13 -0.802 4.362 5.886 1.00 0.00 C ATOM 168 O CYS A 13 -1.693 3.792 6.514 1.00 0.00 O ATOM 169 CB CYS A 13 -2.203 3.949 3.813 1.00 0.00 C ATOM 170 SG CYS A 13 -3.683 4.679 4.606 1.00 0.00 S ATOM 0 H CYS A 13 0.551 2.912 4.370 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.796 5.499 4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.243 4.155 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.242 2.866 3.931 1.00 0.00 H new HETATM 175 N NH2 A 14 0.260 4.931 6.437 1.00 0.00 N TER 178 NH2 A 14