USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 GLY N :NH3+ 174:sc= 0 (180deg=-0.0237) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00605 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 78:sc= 0.607 USER MOD Single : A 12 ASN : amide:sc= -0.343 X(o=-0.34,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.979 6.834 -2.108 1.00 0.00 N ATOM 2 CA GLY A 1 -5.418 6.281 -0.795 1.00 0.00 C ATOM 3 C GLY A 1 -5.419 4.750 -0.843 1.00 0.00 C ATOM 4 O GLY A 1 -6.380 4.115 -0.450 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.078 7.869 -2.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.984 6.583 -2.275 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.568 6.436 -2.867 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.752 6.627 -0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.416 6.646 -0.553 1.00 0.00 H new ATOM 10 N CYS A 2 -4.330 4.209 -1.328 1.00 0.00 N ATOM 11 CA CYS A 2 -4.186 2.722 -1.436 1.00 0.00 C ATOM 12 C CYS A 2 -3.613 2.231 -0.099 1.00 0.00 C ATOM 13 O CYS A 2 -3.986 1.183 0.378 1.00 0.00 O ATOM 14 CB CYS A 2 -3.233 2.417 -2.601 1.00 0.00 C ATOM 15 SG CYS A 2 -2.965 0.721 -3.187 1.00 0.00 S ATOM 0 H CYS A 2 -3.524 4.740 -1.658 1.00 0.00 H new ATOM 0 HA CYS A 2 -5.134 2.221 -1.631 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.582 2.996 -3.456 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.257 2.815 -2.324 1.00 0.00 H new ATOM 20 N CYS A 3 -2.725 3.009 0.472 1.00 0.00 N ATOM 21 CA CYS A 3 -2.092 2.642 1.785 1.00 0.00 C ATOM 22 C CYS A 3 -3.139 2.485 2.902 1.00 0.00 C ATOM 23 O CYS A 3 -2.888 1.833 3.896 1.00 0.00 O ATOM 24 CB CYS A 3 -1.093 3.736 2.167 1.00 0.00 C ATOM 25 SG CYS A 3 0.315 4.008 1.062 1.00 0.00 S ATOM 0 H CYS A 3 -2.406 3.895 0.081 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.589 1.682 1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.640 4.675 2.252 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.703 3.503 3.158 1.00 0.00 H new ATOM 30 N SER A 4 -4.283 3.091 2.698 1.00 0.00 N ATOM 31 CA SER A 4 -5.392 3.020 3.703 1.00 0.00 C ATOM 32 C SER A 4 -6.295 1.801 3.421 1.00 0.00 C ATOM 33 O SER A 4 -7.330 1.635 4.038 1.00 0.00 O ATOM 34 CB SER A 4 -6.203 4.330 3.618 1.00 0.00 C ATOM 35 OG SER A 4 -6.674 4.381 2.279 1.00 0.00 O ATOM 0 H SER A 4 -4.499 3.640 1.866 1.00 0.00 H new ATOM 0 HA SER A 4 -4.983 2.903 4.706 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.030 4.330 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.582 5.195 3.852 1.00 0.00 H new ATOM 0 HG SER A 4 -7.205 5.195 2.150 1.00 0.00 H new ATOM 41 N TYR A 5 -5.853 0.991 2.492 1.00 0.00 N ATOM 42 CA TYR A 5 -6.590 -0.243 2.083 1.00 0.00 C ATOM 43 C TYR A 5 -5.699 -1.424 2.530 1.00 0.00 C ATOM 44 O TYR A 5 -4.606 -1.565 2.016 1.00 0.00 O ATOM 45 CB TYR A 5 -6.768 -0.215 0.545 1.00 0.00 C ATOM 46 CG TYR A 5 -7.620 -1.395 0.044 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.863 -1.661 0.588 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.151 -2.207 -0.970 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.621 -2.716 0.127 1.00 0.00 C ATOM 50 CE2 TYR A 5 -7.912 -3.262 -1.431 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.150 -3.524 -0.886 1.00 0.00 C ATOM 52 OH TYR A 5 -9.908 -4.581 -1.347 1.00 0.00 O ATOM 0 H TYR A 5 -4.982 1.141 1.984 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.581 -0.326 2.530 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.239 0.723 0.251 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -5.789 -0.245 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.244 -1.036 1.382 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.182 -2.015 -1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.590 -2.911 0.562 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.534 -3.888 -2.226 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.424 -5.043 -2.063 1.00 0.00 H new ATOM 62 N PRO A 6 -6.164 -2.236 3.458 1.00 0.00 N ATOM 63 CA PRO A 6 -5.296 -3.209 4.189 1.00 0.00 C ATOM 64 C PRO A 6 -4.367 -4.075 3.307 1.00 0.00 C ATOM 65 O PRO A 6 -3.193 -4.141 3.611 1.00 0.00 O ATOM 66 CB PRO A 6 -6.251 -4.079 5.020 1.00 0.00 C ATOM 67 CG PRO A 6 -7.668 -3.508 4.850 1.00 0.00 C ATOM 68 CD PRO A 6 -7.590 -2.302 3.903 1.00 0.00 C ATOM 0 HA PRO A 6 -4.588 -2.649 4.799 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.213 -5.116 4.685 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.959 -4.072 6.070 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -8.337 -4.267 4.445 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.075 -3.207 5.815 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -8.261 -2.426 3.053 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.886 -1.384 4.411 1.00 0.00 H new ATOM 76 N PRO A 7 -4.864 -4.709 2.262 1.00 0.00 N ATOM 77 CA PRO A 7 -4.013 -5.586 1.401 1.00 0.00 C ATOM 78 C PRO A 7 -2.959 -4.754 0.655 1.00 0.00 C ATOM 79 O PRO A 7 -1.853 -5.215 0.446 1.00 0.00 O ATOM 80 CB PRO A 7 -4.975 -6.291 0.465 1.00 0.00 C ATOM 81 CG PRO A 7 -6.284 -5.515 0.506 1.00 0.00 C ATOM 82 CD PRO A 7 -6.280 -4.662 1.785 1.00 0.00 C ATOM 0 HA PRO A 7 -3.445 -6.314 1.980 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.575 -6.320 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.129 -7.324 0.777 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.381 -4.882 -0.376 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.134 -6.198 0.504 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -6.596 -3.639 1.581 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.964 -5.064 2.532 1.00 0.00 H new ATOM 90 N CYS A 8 -3.328 -3.554 0.273 1.00 0.00 N ATOM 91 CA CYS A 8 -2.356 -2.678 -0.456 1.00 0.00 C ATOM 92 C CYS A 8 -1.224 -2.308 0.506 1.00 0.00 C ATOM 93 O CYS A 8 -0.070 -2.257 0.129 1.00 0.00 O ATOM 94 CB CYS A 8 -3.002 -1.377 -0.916 1.00 0.00 C ATOM 95 SG CYS A 8 -1.877 -0.258 -1.796 1.00 0.00 S ATOM 0 H CYS A 8 -4.250 -3.147 0.432 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.998 -3.226 -1.328 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.844 -1.613 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.406 -0.858 -0.047 1.00 0.00 H new ATOM 100 N PHE A 9 -1.613 -2.061 1.732 1.00 0.00 N ATOM 101 CA PHE A 9 -0.617 -1.686 2.773 1.00 0.00 C ATOM 102 C PHE A 9 0.219 -2.931 3.100 1.00 0.00 C ATOM 103 O PHE A 9 1.388 -2.828 3.413 1.00 0.00 O ATOM 104 CB PHE A 9 -1.352 -1.198 4.033 1.00 0.00 C ATOM 105 CG PHE A 9 -0.302 -0.569 4.964 1.00 0.00 C ATOM 106 CD1 PHE A 9 0.106 0.732 4.728 1.00 0.00 C ATOM 107 CD2 PHE A 9 0.254 -1.266 6.021 1.00 0.00 C ATOM 108 CE1 PHE A 9 1.052 1.325 5.531 1.00 0.00 C ATOM 109 CE2 PHE A 9 1.205 -0.668 6.825 1.00 0.00 C ATOM 110 CZ PHE A 9 1.604 0.629 6.577 1.00 0.00 C ATOM 0 H PHE A 9 -2.580 -2.104 2.054 1.00 0.00 H new ATOM 0 HA PHE A 9 0.030 -0.885 2.415 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.119 -0.469 3.772 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.856 -2.028 4.528 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.322 1.287 3.906 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.056 -2.281 6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.361 2.342 5.338 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.637 -1.217 7.649 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.349 1.096 7.204 1.00 0.00 H new ATOM 120 N ALA A 10 -0.413 -4.077 3.014 1.00 0.00 N ATOM 121 CA ALA A 10 0.290 -5.364 3.305 1.00 0.00 C ATOM 122 C ALA A 10 1.362 -5.617 2.233 1.00 0.00 C ATOM 123 O ALA A 10 2.257 -6.418 2.428 1.00 0.00 O ATOM 124 CB ALA A 10 -0.734 -6.506 3.304 1.00 0.00 C ATOM 0 H ALA A 10 -1.394 -4.175 2.752 1.00 0.00 H new ATOM 0 HA ALA A 10 0.772 -5.311 4.281 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.228 -7.448 3.516 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.488 -6.319 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.214 -6.563 2.327 1.00 0.00 H new ATOM 130 N THR A 11 1.229 -4.914 1.135 1.00 0.00 N ATOM 131 CA THR A 11 2.195 -5.047 0.004 1.00 0.00 C ATOM 132 C THR A 11 3.327 -4.036 0.249 1.00 0.00 C ATOM 133 O THR A 11 4.453 -4.266 -0.146 1.00 0.00 O ATOM 134 CB THR A 11 1.467 -4.737 -1.323 1.00 0.00 C ATOM 135 OG1 THR A 11 0.395 -5.669 -1.372 1.00 0.00 O ATOM 136 CG2 THR A 11 2.337 -5.106 -2.540 1.00 0.00 C ATOM 0 H THR A 11 0.478 -4.243 0.974 1.00 0.00 H new ATOM 0 HA THR A 11 2.602 -6.056 -0.058 1.00 0.00 H new ATOM 0 HB THR A 11 1.196 -3.682 -1.356 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.326 -5.370 -0.779 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.796 -4.876 -3.458 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.264 -4.533 -2.512 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.568 -6.171 -2.513 1.00 0.00 H new ATOM 144 N ASN A 12 2.983 -2.946 0.895 1.00 0.00 N ATOM 145 CA ASN A 12 3.975 -1.878 1.207 1.00 0.00 C ATOM 146 C ASN A 12 3.681 -1.404 2.650 1.00 0.00 C ATOM 147 O ASN A 12 3.110 -0.349 2.858 1.00 0.00 O ATOM 148 CB ASN A 12 3.790 -0.745 0.185 1.00 0.00 C ATOM 149 CG ASN A 12 4.846 0.354 0.408 1.00 0.00 C ATOM 150 OD1 ASN A 12 4.870 1.038 1.413 1.00 0.00 O ATOM 151 ND2 ASN A 12 5.747 0.556 -0.515 1.00 0.00 N ATOM 0 H ASN A 12 2.037 -2.752 1.223 1.00 0.00 H new ATOM 0 HA ASN A 12 5.007 -2.224 1.145 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.876 -1.141 -0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 12 2.790 -0.322 0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 12 6.456 1.278 -0.386 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.742 -0.008 -1.365 1.00 0.00 H new ATOM 158 N PRO A 13 4.073 -2.201 3.622 1.00 0.00 N ATOM 159 CA PRO A 13 3.912 -1.837 5.061 1.00 0.00 C ATOM 160 C PRO A 13 4.775 -0.615 5.418 1.00 0.00 C ATOM 161 O PRO A 13 4.621 -0.026 6.471 1.00 0.00 O ATOM 162 CB PRO A 13 4.312 -3.083 5.853 1.00 0.00 C ATOM 163 CG PRO A 13 4.880 -4.106 4.853 1.00 0.00 C ATOM 164 CD PRO A 13 4.710 -3.541 3.435 1.00 0.00 C ATOM 0 HA PRO A 13 2.888 -1.547 5.296 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.056 -2.834 6.610 1.00 0.00 H new ATOM 0 HB3 PRO A 13 3.450 -3.497 6.377 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.933 -4.297 5.062 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.359 -5.059 4.947 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.671 -3.453 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.085 -4.192 2.824 1.00 0.00 H new ATOM 172 N ASP A 14 5.658 -0.281 4.511 1.00 0.00 N ATOM 173 CA ASP A 14 6.578 0.876 4.691 1.00 0.00 C ATOM 174 C ASP A 14 5.874 2.215 4.385 1.00 0.00 C ATOM 175 O ASP A 14 6.512 3.251 4.411 1.00 0.00 O ATOM 176 CB ASP A 14 7.785 0.639 3.753 1.00 0.00 C ATOM 177 CG ASP A 14 8.827 1.765 3.883 1.00 0.00 C ATOM 178 OD1 ASP A 14 9.460 1.805 4.925 1.00 0.00 O ATOM 179 OD2 ASP A 14 8.931 2.526 2.933 1.00 0.00 O ATOM 0 H ASP A 14 5.780 -0.779 3.629 1.00 0.00 H new ATOM 0 HA ASP A 14 6.907 0.946 5.728 1.00 0.00 H new ATOM 0 HB2 ASP A 14 8.250 -0.318 3.990 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.439 0.578 2.721 1.00 0.00 H new ATOM 184 N CYS A 15 4.589 2.177 4.110 1.00 0.00 N ATOM 185 CA CYS A 15 3.867 3.455 3.803 1.00 0.00 C ATOM 186 C CYS A 15 3.325 4.087 5.097 1.00 0.00 C ATOM 187 O CYS A 15 2.762 5.163 5.098 1.00 0.00 O ATOM 188 CB CYS A 15 2.693 3.178 2.838 1.00 0.00 C ATOM 189 SG CYS A 15 1.777 4.645 2.300 1.00 0.00 S ATOM 0 H CYS A 15 4.018 1.332 4.085 1.00 0.00 H new ATOM 0 HA CYS A 15 4.569 4.145 3.335 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.081 2.667 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.998 2.493 3.323 1.00 0.00 H new HETATM 194 N NH2 A 16 3.476 3.448 6.226 1.00 0.00 N TER 197 NH2 A 16