USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 hydrogens (0 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 Set 1.1: A 6 CYS SG : rot -22:sc= -7.4! USER MOD Set 1.2: A 8 CYS SG : rot 98:sc= 0.108! USER MOD Set 1.3: A 17 CYS SG : rot 178:sc= -1.51! USER MOD Set 1.4: A 18 HIS : no HD1:sc= -9.1! C(o=-18!,f=-14!) USER MOD Single : A 10 SER OG : rot -160:sc= -0.708 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.087 K(o=-0.087,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 48 N ASP A 4 0.746 -4.658 -2.229 1.00 0.00 N ATOM 49 CA ASP A 4 1.391 -3.709 -1.282 1.00 0.00 C ATOM 50 C ASP A 4 2.874 -3.632 -1.619 1.00 0.00 C ATOM 51 O ASP A 4 3.714 -4.131 -0.897 1.00 0.00 O ATOM 52 CB ASP A 4 1.167 -4.289 0.107 1.00 0.00 C ATOM 53 CG ASP A 4 -0.298 -4.109 0.491 1.00 0.00 C ATOM 54 OD1 ASP A 4 -1.146 -4.303 -0.364 1.00 0.00 O ATOM 55 OD2 ASP A 4 -0.547 -3.771 1.631 1.00 0.00 O ATOM 0 HA ASP A 4 0.982 -2.700 -1.339 1.00 0.00 H new ATOM 0 HB2 ASP A 4 1.432 -5.346 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.810 -3.789 0.832 1.00 0.00 H new ATOM 60 N PRO A 5 3.133 -3.012 -2.734 1.00 0.00 N ATOM 61 CA PRO A 5 4.523 -2.854 -3.237 1.00 0.00 C ATOM 62 C PRO A 5 5.376 -2.069 -2.235 1.00 0.00 C ATOM 63 O PRO A 5 5.711 -2.579 -1.183 1.00 0.00 O ATOM 64 CB PRO A 5 4.324 -2.093 -4.552 1.00 0.00 C ATOM 65 CG PRO A 5 3.014 -1.398 -4.368 1.00 0.00 C ATOM 66 CD PRO A 5 2.163 -2.382 -3.632 1.00 0.00 C ATOM 0 HA PRO A 5 5.053 -3.796 -3.377 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.132 -1.383 -4.729 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.301 -2.770 -5.406 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.132 -0.474 -3.801 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.570 -1.129 -5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.357 -1.894 -3.084 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.700 -3.104 -4.304 1.00 0.00 H new ATOM 74 N CYS A 6 5.723 -0.839 -2.545 1.00 0.00 N ATOM 75 CA CYS A 6 6.549 -0.021 -1.616 1.00 0.00 C ATOM 76 C CYS A 6 7.548 -0.938 -0.878 1.00 0.00 C ATOM 77 O CYS A 6 7.943 -1.945 -1.431 1.00 0.00 O ATOM 78 CB CYS A 6 5.506 0.645 -0.718 1.00 0.00 C ATOM 79 SG CYS A 6 4.777 -0.555 0.411 1.00 0.00 S ATOM 0 H CYS A 6 5.463 -0.369 -3.412 1.00 0.00 H new ATOM 0 HA CYS A 6 7.179 0.734 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.970 1.451 -0.150 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.726 1.095 -1.331 1.00 0.00 H new ATOM 0 HG CYS A 6 4.920 -1.752 -0.076 1.00 0.00 H new ATOM 84 N PRO A 7 7.947 -0.601 0.323 1.00 0.00 N ATOM 85 CA PRO A 7 8.897 -1.443 1.046 1.00 0.00 C ATOM 86 C PRO A 7 8.111 -2.362 1.962 1.00 0.00 C ATOM 87 O PRO A 7 8.597 -2.808 2.984 1.00 0.00 O ATOM 88 CB PRO A 7 9.698 -0.439 1.850 1.00 0.00 C ATOM 89 CG PRO A 7 8.791 0.736 2.028 1.00 0.00 C ATOM 90 CD PRO A 7 7.588 0.544 1.139 1.00 0.00 C ATOM 0 HA PRO A 7 9.529 -2.068 0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.997 -0.854 2.812 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.611 -0.155 1.327 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.483 0.824 3.070 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.310 1.659 1.770 1.00 0.00 H new ATOM 0 HD2 PRO A 7 6.686 0.355 1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.395 1.427 0.529 1.00 0.00 H new ATOM 98 N CYS A 8 6.884 -2.634 1.614 1.00 0.00 N ATOM 99 CA CYS A 8 6.065 -3.503 2.485 1.00 0.00 C ATOM 100 C CYS A 8 5.962 -4.912 1.893 1.00 0.00 C ATOM 101 O CYS A 8 6.163 -5.898 2.573 1.00 0.00 O ATOM 102 CB CYS A 8 4.683 -2.854 2.560 1.00 0.00 C ATOM 103 SG CYS A 8 4.795 -1.289 3.462 1.00 0.00 S ATOM 0 H CYS A 8 6.422 -2.293 0.771 1.00 0.00 H new ATOM 0 HA CYS A 8 6.511 -3.602 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.297 -2.680 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.982 -3.524 3.059 1.00 0.00 H new ATOM 0 HG CYS A 8 4.882 -0.306 2.616 1.00 0.00 H new ATOM 108 N GLY A 9 5.644 -5.012 0.626 1.00 0.00 N ATOM 109 CA GLY A 9 5.524 -6.360 -0.008 1.00 0.00 C ATOM 110 C GLY A 9 4.480 -7.190 0.740 1.00 0.00 C ATOM 111 O GLY A 9 4.813 -8.038 1.544 1.00 0.00 O ATOM 0 H GLY A 9 5.463 -4.222 0.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.238 -6.256 -1.055 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.488 -6.868 0.010 1.00 0.00 H new ATOM 115 N SER A 10 3.221 -6.948 0.496 1.00 0.00 N ATOM 116 CA SER A 10 2.177 -7.717 1.209 1.00 0.00 C ATOM 117 C SER A 10 0.783 -7.433 0.620 1.00 0.00 C ATOM 118 O SER A 10 0.563 -7.557 -0.570 1.00 0.00 O ATOM 119 CB SER A 10 2.281 -7.200 2.630 1.00 0.00 C ATOM 120 OG SER A 10 2.015 -5.803 2.645 1.00 0.00 O ATOM 0 H SER A 10 2.876 -6.252 -0.165 1.00 0.00 H new ATOM 0 HA SER A 10 2.312 -8.796 1.133 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.572 -7.723 3.272 1.00 0.00 H new ATOM 0 HB3 SER A 10 3.277 -7.396 3.028 1.00 0.00 H new ATOM 0 HG SER A 10 2.380 -5.409 3.465 1.00 0.00 H new ATOM 126 N GLY A 11 -0.155 -7.045 1.448 1.00 0.00 N ATOM 127 CA GLY A 11 -1.532 -6.746 0.957 1.00 0.00 C ATOM 128 C GLY A 11 -2.197 -5.730 1.893 1.00 0.00 C ATOM 129 O GLY A 11 -2.018 -5.780 3.092 1.00 0.00 O ATOM 0 H GLY A 11 -0.022 -6.922 2.452 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.490 -6.349 -0.057 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.123 -7.661 0.917 1.00 0.00 H new ATOM 133 N LYS A 12 -2.963 -4.811 1.356 1.00 0.00 N ATOM 134 CA LYS A 12 -3.642 -3.788 2.218 1.00 0.00 C ATOM 135 C LYS A 12 -2.619 -2.873 2.874 1.00 0.00 C ATOM 136 O LYS A 12 -2.631 -1.671 2.679 1.00 0.00 O ATOM 137 CB LYS A 12 -4.405 -4.583 3.275 1.00 0.00 C ATOM 138 CG LYS A 12 -5.198 -5.696 2.593 1.00 0.00 C ATOM 139 CD LYS A 12 -6.266 -5.072 1.693 1.00 0.00 C ATOM 140 CE LYS A 12 -5.698 -4.877 0.286 1.00 0.00 C ATOM 141 NZ LYS A 12 -6.854 -5.092 -0.625 1.00 0.00 N ATOM 0 H LYS A 12 -3.149 -4.724 0.357 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.306 -3.150 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.710 -5.007 4.000 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.078 -3.926 3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.531 -6.326 2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.665 -6.337 3.341 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.146 -5.714 1.656 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.588 -4.115 2.103 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.279 -3.878 0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.896 -5.586 0.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.545 -4.975 -1.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.228 -6.053 -0.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.598 -4.398 -0.411 1.00 0.00 H new ATOM 155 N LYS A 13 -1.748 -3.449 3.647 1.00 0.00 N ATOM 156 CA LYS A 13 -0.683 -2.674 4.352 1.00 0.00 C ATOM 157 C LYS A 13 -0.392 -1.363 3.645 1.00 0.00 C ATOM 158 O LYS A 13 -0.485 -0.295 4.216 1.00 0.00 O ATOM 159 CB LYS A 13 0.542 -3.592 4.326 1.00 0.00 C ATOM 160 CG LYS A 13 1.808 -2.776 4.581 1.00 0.00 C ATOM 161 CD LYS A 13 1.802 -2.261 6.022 1.00 0.00 C ATOM 162 CE LYS A 13 2.719 -3.130 6.884 1.00 0.00 C ATOM 163 NZ LYS A 13 2.049 -3.195 8.211 1.00 0.00 N ATOM 0 H LYS A 13 -1.725 -4.453 3.828 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.979 -2.404 5.366 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.441 -4.369 5.083 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.611 -4.094 3.361 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.691 -3.391 4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.860 -1.939 3.885 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.137 -1.224 6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.788 -2.279 6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.840 -4.124 6.454 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.715 -2.694 6.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.619 -3.775 8.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.953 -2.235 8.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.106 -3.620 8.103 1.00 0.00 H new ATOM 177 N TYR A 14 -0.049 -1.445 2.411 1.00 0.00 N ATOM 178 CA TYR A 14 0.244 -0.215 1.641 1.00 0.00 C ATOM 179 C TYR A 14 -0.821 0.844 1.917 1.00 0.00 C ATOM 180 O TYR A 14 -0.524 1.925 2.377 1.00 0.00 O ATOM 181 CB TYR A 14 0.189 -0.656 0.191 1.00 0.00 C ATOM 182 CG TYR A 14 0.804 0.422 -0.672 1.00 0.00 C ATOM 183 CD1 TYR A 14 0.217 1.693 -0.727 1.00 0.00 C ATOM 184 CD2 TYR A 14 1.974 0.163 -1.398 1.00 0.00 C ATOM 185 CE1 TYR A 14 0.796 2.699 -1.505 1.00 0.00 C ATOM 186 CE2 TYR A 14 2.551 1.172 -2.178 1.00 0.00 C ATOM 187 CZ TYR A 14 1.963 2.439 -2.230 1.00 0.00 C ATOM 188 OH TYR A 14 2.536 3.432 -2.999 1.00 0.00 O ATOM 0 H TYR A 14 0.044 -2.317 1.889 1.00 0.00 H new ATOM 0 HA TYR A 14 1.205 0.227 1.904 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.727 -1.595 0.062 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.843 -0.836 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.684 1.895 -0.167 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.431 -0.815 -1.356 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.342 3.678 -1.546 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.451 0.971 -2.740 1.00 0.00 H new ATOM 0 HH TYR A 14 3.341 3.084 -3.436 1.00 0.00 H new ATOM 198 N LYS A 15 -2.063 0.543 1.649 1.00 0.00 N ATOM 199 CA LYS A 15 -3.135 1.546 1.911 1.00 0.00 C ATOM 200 C LYS A 15 -2.890 2.195 3.271 1.00 0.00 C ATOM 201 O LYS A 15 -2.942 3.400 3.420 1.00 0.00 O ATOM 202 CB LYS A 15 -4.443 0.752 1.931 1.00 0.00 C ATOM 203 CG LYS A 15 -4.892 0.459 0.498 1.00 0.00 C ATOM 204 CD LYS A 15 -5.244 1.771 -0.208 1.00 0.00 C ATOM 205 CE LYS A 15 -5.882 1.463 -1.565 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.092 2.255 -2.549 1.00 0.00 N ATOM 0 H LYS A 15 -2.380 -0.346 1.263 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.160 2.336 1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.304 -0.181 2.477 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.214 1.316 2.455 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.099 -0.056 -0.044 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.756 -0.205 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.931 2.354 0.405 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.347 2.375 -0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.838 0.397 -1.789 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.934 1.749 -1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.469 2.097 -3.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.158 3.266 -2.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.096 1.956 -2.516 1.00 0.00 H new ATOM 220 N GLN A 16 -2.612 1.395 4.261 1.00 0.00 N ATOM 221 CA GLN A 16 -2.354 1.945 5.620 1.00 0.00 C ATOM 222 C GLN A 16 -0.914 2.454 5.720 1.00 0.00 C ATOM 223 O GLN A 16 -0.568 3.191 6.621 1.00 0.00 O ATOM 224 CB GLN A 16 -2.562 0.766 6.572 1.00 0.00 C ATOM 225 CG GLN A 16 -3.862 0.029 6.229 1.00 0.00 C ATOM 226 CD GLN A 16 -4.919 0.348 7.287 1.00 0.00 C ATOM 227 OE1 GLN A 16 -4.942 1.433 7.834 1.00 0.00 O ATOM 228 NE2 GLN A 16 -5.805 -0.557 7.600 1.00 0.00 N ATOM 0 H GLN A 16 -2.552 0.379 4.187 1.00 0.00 H new ATOM 0 HA GLN A 16 -3.010 2.784 5.854 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -1.718 0.080 6.502 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -2.599 1.123 7.601 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -4.215 0.331 5.243 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -3.684 -1.046 6.189 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.787 -1.468 7.142 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.516 -0.353 8.303 1.00 0.00 H new ATOM 237 N CYS A 17 -0.071 2.056 4.810 1.00 0.00 N ATOM 238 CA CYS A 17 1.347 2.507 4.860 1.00 0.00 C ATOM 239 C CYS A 17 1.596 3.616 3.832 1.00 0.00 C ATOM 240 O CYS A 17 1.918 4.734 4.177 1.00 0.00 O ATOM 241 CB CYS A 17 2.169 1.265 4.512 1.00 0.00 C ATOM 242 SG CYS A 17 3.924 1.704 4.439 1.00 0.00 S ATOM 0 H CYS A 17 -0.303 1.437 4.033 1.00 0.00 H new ATOM 0 HA CYS A 17 1.611 2.916 5.835 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.008 0.488 5.260 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.845 0.858 3.554 1.00 0.00 H new ATOM 0 HG CYS A 17 4.627 0.641 4.182 1.00 0.00 H new ATOM 247 N HIS A 18 1.458 3.309 2.573 1.00 0.00 N ATOM 248 CA HIS A 18 1.695 4.337 1.523 1.00 0.00 C ATOM 249 C HIS A 18 0.370 4.792 0.901 1.00 0.00 C ATOM 250 O HIS A 18 0.353 5.501 -0.086 1.00 0.00 O ATOM 251 CB HIS A 18 2.571 3.639 0.487 1.00 0.00 C ATOM 252 CG HIS A 18 3.988 3.613 0.979 1.00 0.00 C ATOM 253 ND1 HIS A 18 5.067 3.444 0.128 1.00 0.00 N ATOM 254 CD2 HIS A 18 4.519 3.738 2.236 1.00 0.00 C ATOM 255 CE1 HIS A 18 6.184 3.472 0.877 1.00 0.00 C ATOM 256 NE2 HIS A 18 5.906 3.649 2.172 1.00 0.00 N ATOM 0 H HIS A 18 1.191 2.388 2.225 1.00 0.00 H new ATOM 0 HA HIS A 18 2.169 5.234 1.923 1.00 0.00 H new ATOM 0 HB2 HIS A 18 2.214 2.624 0.316 1.00 0.00 H new ATOM 0 HB3 HIS A 18 2.514 4.162 -0.467 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.947 3.884 3.140 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.183 3.365 0.480 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.568 3.706 2.946 1.00 0.00 H new ATOM 264 N GLY A 19 -0.741 4.400 1.468 1.00 0.00 N ATOM 265 CA GLY A 19 -2.049 4.828 0.901 1.00 0.00 C ATOM 266 C GLY A 19 -2.375 6.229 1.420 1.00 0.00 C ATOM 267 O GLY A 19 -2.346 7.195 0.685 1.00 0.00 O ATOM 0 H GLY A 19 -0.797 3.805 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.006 4.829 -0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.833 4.127 1.188 1.00 0.00 H new