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+ 131:sc= 0.0262 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 82:sc= -0.0158 USER MOD Single : A 12 ASN : amide:sc= -0.441 K(o=-0.44,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.687 5.625 2.612 1.00 0.00 N ATOM 2 CA GLY A 1 -6.294 5.312 3.036 1.00 0.00 C ATOM 3 C GLY A 1 -5.634 4.384 2.014 1.00 0.00 C ATOM 4 O GLY A 1 -6.285 3.517 1.462 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.335 5.476 3.412 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.741 6.617 2.303 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.959 5.002 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.718 6.232 3.130 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.301 4.839 4.018 1.00 0.00 H new ATOM 10 N CYS A 2 -4.358 4.599 1.796 1.00 0.00 N ATOM 11 CA CYS A 2 -3.574 3.782 0.829 1.00 0.00 C ATOM 12 C CYS A 2 -3.747 2.287 1.138 1.00 0.00 C ATOM 13 O CYS A 2 -4.149 1.506 0.297 1.00 0.00 O ATOM 14 CB CYS A 2 -2.095 4.142 0.946 1.00 0.00 C ATOM 15 SG CYS A 2 -1.561 5.863 0.793 1.00 0.00 S ATOM 0 H CYS A 2 -3.818 5.327 2.263 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.933 3.987 -0.180 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.751 3.782 1.916 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.562 3.570 0.186 1.00 0.00 H new ATOM 20 N CYS A 3 -3.426 1.963 2.366 1.00 0.00 N ATOM 21 CA CYS A 3 -3.523 0.561 2.859 1.00 0.00 C ATOM 22 C CYS A 3 -4.947 0.204 3.305 1.00 0.00 C ATOM 23 O CYS A 3 -5.267 0.222 4.479 1.00 0.00 O ATOM 24 CB CYS A 3 -2.530 0.402 4.024 1.00 0.00 C ATOM 25 SG CYS A 3 -2.470 -1.233 4.789 1.00 0.00 S ATOM 0 H CYS A 3 -3.093 2.631 3.061 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.277 -0.124 2.048 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.532 0.650 3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.781 1.133 4.793 1.00 0.00 H new ATOM 30 N SER A 4 -5.766 -0.110 2.332 1.00 0.00 N ATOM 31 CA SER A 4 -7.177 -0.483 2.592 1.00 0.00 C ATOM 32 C SER A 4 -7.217 -1.765 3.439 1.00 0.00 C ATOM 33 O SER A 4 -7.867 -1.818 4.465 1.00 0.00 O ATOM 34 CB SER A 4 -7.869 -0.698 1.241 1.00 0.00 C ATOM 35 OG SER A 4 -7.743 0.554 0.580 1.00 0.00 O ATOM 0 H SER A 4 -5.502 -0.121 1.347 1.00 0.00 H new ATOM 0 HA SER A 4 -7.693 0.304 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.393 -1.498 0.673 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.915 -0.977 1.369 1.00 0.00 H new ATOM 0 HG SER A 4 -8.164 0.501 -0.304 1.00 0.00 H new ATOM 41 N TYR A 5 -6.507 -2.757 2.961 1.00 0.00 N ATOM 42 CA TYR A 5 -6.418 -4.078 3.642 1.00 0.00 C ATOM 43 C TYR A 5 -5.191 -4.056 4.581 1.00 0.00 C ATOM 44 O TYR A 5 -4.216 -3.412 4.252 1.00 0.00 O ATOM 45 CB TYR A 5 -6.264 -5.142 2.563 1.00 0.00 C ATOM 46 CG TYR A 5 -7.487 -5.103 1.631 1.00 0.00 C ATOM 47 CD1 TYR A 5 -8.629 -5.821 1.935 1.00 0.00 C ATOM 48 CD2 TYR A 5 -7.463 -4.344 0.477 1.00 0.00 C ATOM 49 CE1 TYR A 5 -9.724 -5.779 1.099 1.00 0.00 C ATOM 50 CE2 TYR A 5 -8.560 -4.303 -0.358 1.00 0.00 C ATOM 51 CZ TYR A 5 -9.697 -5.020 -0.052 1.00 0.00 C ATOM 52 OH TYR A 5 -10.794 -4.979 -0.888 1.00 0.00 O ATOM 0 H TYR A 5 -5.969 -2.699 2.097 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.306 -4.294 4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.352 -4.968 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -6.171 -6.128 3.019 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.663 -6.419 2.834 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.578 -3.778 0.227 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -10.610 -6.345 1.347 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.528 -3.706 -1.257 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.602 -4.395 -1.651 1.00 0.00 H new ATOM 62 N PRO A 6 -5.248 -4.742 5.703 1.00 0.00 N ATOM 63 CA PRO A 6 -4.183 -4.658 6.751 1.00 0.00 C ATOM 64 C PRO A 6 -2.731 -4.894 6.247 1.00 0.00 C ATOM 65 O PRO A 6 -1.896 -4.036 6.462 1.00 0.00 O ATOM 66 CB PRO A 6 -4.585 -5.677 7.832 1.00 0.00 C ATOM 67 CG PRO A 6 -5.952 -6.266 7.435 1.00 0.00 C ATOM 68 CD PRO A 6 -6.357 -5.673 6.075 1.00 0.00 C ATOM 0 HA PRO A 6 -4.137 -3.637 7.129 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -3.837 -6.466 7.911 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -4.645 -5.196 8.808 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -5.894 -7.353 7.373 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -6.701 -6.030 8.191 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.481 -6.455 5.326 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.308 -5.144 6.144 1.00 0.00 H new ATOM 76 N PRO A 7 -2.448 -6.009 5.603 1.00 0.00 N ATOM 77 CA PRO A 7 -1.048 -6.430 5.287 1.00 0.00 C ATOM 78 C PRO A 7 -0.486 -5.636 4.091 1.00 0.00 C ATOM 79 O PRO A 7 -0.621 -6.039 2.951 1.00 0.00 O ATOM 80 CB PRO A 7 -1.149 -7.923 5.016 1.00 0.00 C ATOM 81 CG PRO A 7 -2.569 -8.118 4.475 1.00 0.00 C ATOM 82 CD PRO A 7 -3.439 -7.008 5.093 1.00 0.00 C ATOM 0 HA PRO A 7 -0.350 -6.227 6.099 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.401 -8.247 4.293 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.987 -8.503 5.924 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.580 -8.056 3.387 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -2.952 -9.103 4.742 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.106 -6.566 4.353 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.066 -7.394 5.897 1.00 0.00 H new ATOM 90 N CYS A 8 0.123 -4.522 4.402 1.00 0.00 N ATOM 91 CA CYS A 8 0.726 -3.632 3.376 1.00 0.00 C ATOM 92 C CYS A 8 2.241 -3.485 3.509 1.00 0.00 C ATOM 93 O CYS A 8 2.859 -4.062 4.384 1.00 0.00 O ATOM 94 CB CYS A 8 0.037 -2.328 3.517 1.00 0.00 C ATOM 95 SG CYS A 8 -1.752 -2.340 3.262 1.00 0.00 S ATOM 0 H CYS A 8 0.228 -4.185 5.359 1.00 0.00 H new ATOM 0 HA CYS A 8 0.589 -4.061 2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.238 -1.940 4.516 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.480 -1.628 2.808 1.00 0.00 H new ATOM 100 N PHE A 9 2.765 -2.702 2.602 1.00 0.00 N ATOM 101 CA PHE A 9 4.221 -2.398 2.517 1.00 0.00 C ATOM 102 C PHE A 9 4.759 -1.718 3.803 1.00 0.00 C ATOM 103 O PHE A 9 4.775 -2.319 4.860 1.00 0.00 O ATOM 104 CB PHE A 9 4.400 -1.508 1.239 1.00 0.00 C ATOM 105 CG PHE A 9 3.642 -0.143 1.275 1.00 0.00 C ATOM 106 CD1 PHE A 9 2.721 0.209 2.257 1.00 0.00 C ATOM 107 CD2 PHE A 9 3.911 0.779 0.278 1.00 0.00 C ATOM 108 CE1 PHE A 9 2.096 1.438 2.238 1.00 0.00 C ATOM 109 CE2 PHE A 9 3.285 2.010 0.258 1.00 0.00 C ATOM 110 CZ PHE A 9 2.375 2.342 1.239 1.00 0.00 C ATOM 0 H PHE A 9 2.211 -2.239 1.882 1.00 0.00 H new ATOM 0 HA PHE A 9 4.809 -3.312 2.436 1.00 0.00 H new ATOM 0 HB2 PHE A 9 5.463 -1.313 1.096 1.00 0.00 H new ATOM 0 HB3 PHE A 9 4.060 -2.073 0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.492 -0.491 3.047 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.622 0.532 -0.497 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.385 1.692 3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.509 2.715 -0.529 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.885 3.304 1.223 1.00 0.00 H new ATOM 120 N ALA A 10 5.185 -0.486 3.676 1.00 0.00 N ATOM 121 CA ALA A 10 5.725 0.297 4.820 1.00 0.00 C ATOM 122 C ALA A 10 4.648 0.428 5.906 1.00 0.00 C ATOM 123 O ALA A 10 4.934 0.374 7.087 1.00 0.00 O ATOM 124 CB ALA A 10 6.143 1.679 4.301 1.00 0.00 C ATOM 0 H ALA A 10 5.178 0.023 2.792 1.00 0.00 H new ATOM 0 HA ALA A 10 6.589 -0.205 5.256 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.543 2.271 5.124 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.908 1.563 3.533 1.00 0.00 H new ATOM 0 HB3 ALA A 10 5.276 2.186 3.877 1.00 0.00 H new ATOM 130 N THR A 11 3.436 0.598 5.436 1.00 0.00 N ATOM 131 CA THR A 11 2.230 0.745 6.310 1.00 0.00 C ATOM 132 C THR A 11 2.378 1.962 7.248 1.00 0.00 C ATOM 133 O THR A 11 2.137 1.885 8.438 1.00 0.00 O ATOM 134 CB THR A 11 2.057 -0.585 7.114 1.00 0.00 C ATOM 135 OG1 THR A 11 2.015 -1.598 6.116 1.00 0.00 O ATOM 136 CG2 THR A 11 0.654 -0.683 7.750 1.00 0.00 C ATOM 0 H THR A 11 3.226 0.643 4.439 1.00 0.00 H new ATOM 0 HA THR A 11 1.341 0.925 5.706 1.00 0.00 H new ATOM 0 HB THR A 11 2.837 -0.656 7.872 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.928 -1.828 5.844 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.569 -1.620 8.301 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.504 0.154 8.432 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.103 -0.653 6.967 1.00 0.00 H new ATOM 144 N ASN A 12 2.781 3.060 6.661 1.00 0.00 N ATOM 145 CA ASN A 12 2.976 4.333 7.414 1.00 0.00 C ATOM 146 C ASN A 12 1.704 5.202 7.344 1.00 0.00 C ATOM 147 O ASN A 12 0.952 5.087 6.395 1.00 0.00 O ATOM 148 CB ASN A 12 4.165 5.068 6.791 1.00 0.00 C ATOM 149 CG ASN A 12 5.475 4.292 7.006 1.00 0.00 C ATOM 150 OD1 ASN A 12 5.500 3.088 7.170 1.00 0.00 O ATOM 151 ND2 ASN A 12 6.598 4.956 7.015 1.00 0.00 N ATOM 0 H ASN A 12 2.988 3.127 5.664 1.00 0.00 H new ATOM 0 HA ASN A 12 3.172 4.124 8.466 1.00 0.00 H new ATOM 0 HB2 ASN A 12 3.992 5.205 5.724 1.00 0.00 H new ATOM 0 HB3 ASN A 12 4.252 6.062 7.230 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.480 4.464 7.158 1.00 0.00 H new ATOM 0 HD22 ASN A 12 6.594 5.967 6.879 1.00 0.00 H new ATOM 158 N PRO A 13 1.488 6.047 8.334 1.00 0.00 N ATOM 159 CA PRO A 13 0.329 6.991 8.344 1.00 0.00 C ATOM 160 C PRO A 13 0.410 7.939 7.139 1.00 0.00 C ATOM 161 O PRO A 13 -0.581 8.197 6.482 1.00 0.00 O ATOM 162 CB PRO A 13 0.406 7.739 9.678 1.00 0.00 C ATOM 163 CG PRO A 13 1.734 7.348 10.345 1.00 0.00 C ATOM 164 CD PRO A 13 2.342 6.179 9.553 1.00 0.00 C ATOM 0 HA PRO A 13 -0.627 6.475 8.257 1.00 0.00 H new ATOM 0 HB2 PRO A 13 0.359 8.816 9.518 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -0.437 7.474 10.316 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.418 8.196 10.356 1.00 0.00 H new ATOM 0 HG3 PRO A 13 1.568 7.059 11.383 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.380 6.381 9.287 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.336 5.260 10.140 1.00 0.00 H new ATOM 172 N ASP A 14 1.603 8.422 6.897 1.00 0.00 N ATOM 173 CA ASP A 14 1.846 9.358 5.758 1.00 0.00 C ATOM 174 C ASP A 14 2.253 8.527 4.525 1.00 0.00 C ATOM 175 O ASP A 14 3.280 8.747 3.911 1.00 0.00 O ATOM 176 CB ASP A 14 2.962 10.343 6.198 1.00 0.00 C ATOM 177 CG ASP A 14 3.247 11.372 5.085 1.00 0.00 C ATOM 178 OD1 ASP A 14 2.341 12.142 4.809 1.00 0.00 O ATOM 179 OD2 ASP A 14 4.355 11.333 4.573 1.00 0.00 O ATOM 0 H ASP A 14 2.432 8.203 7.450 1.00 0.00 H new ATOM 0 HA ASP A 14 0.959 9.932 5.492 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.660 10.859 7.109 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.872 9.790 6.431 1.00 0.00 H new ATOM 184 N CYS A 15 1.409 7.577 4.205 1.00 0.00 N ATOM 185 CA CYS A 15 1.634 6.675 3.045 1.00 0.00 C ATOM 186 C CYS A 15 1.743 7.452 1.725 1.00 0.00 C ATOM 187 O CYS A 15 2.503 7.110 0.841 1.00 0.00 O ATOM 188 CB CYS A 15 0.473 5.690 2.984 1.00 0.00 C ATOM 189 SG CYS A 15 -1.201 6.328 2.725 1.00 0.00 S ATOM 0 H CYS A 15 0.549 7.388 4.719 1.00 0.00 H new ATOM 0 HA CYS A 15 2.580 6.151 3.179 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.683 4.981 2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.470 5.125 3.916 1.00 0.00 H new HETATM 194 N NH2 A 16 0.996 8.509 1.554 1.00 0.00 N TER 197 NH2 A 16