USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.103 (180deg=-0.103) USER MOD Single : A 7 CYS SG : rot 4:sc= 0.348 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 20:sc= 0.514 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.636 1.822 -3.491 1.00 0.00 N ATOM 2 CA CYS A 1 -1.767 2.571 -3.998 1.00 0.00 C ATOM 3 C CYS A 1 -2.984 1.695 -4.080 1.00 0.00 C ATOM 4 O CYS A 1 -4.069 2.191 -4.387 1.00 0.00 O ATOM 5 CB CYS A 1 -1.507 3.124 -5.425 1.00 0.00 C ATOM 6 SG CYS A 1 -0.423 4.586 -5.462 1.00 0.00 S ATOM 0 H3 CYS A 1 0.197 2.443 -3.441 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.920 3.398 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.061 2.337 -6.033 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.462 3.380 -5.885 1.00 0.00 H new ATOM 11 N VAL A 2 -2.858 0.379 -3.787 1.00 0.00 N ATOM 12 CA VAL A 2 -3.969 -0.547 -3.858 1.00 0.00 C ATOM 13 C VAL A 2 -4.699 -0.460 -2.547 1.00 0.00 C ATOM 14 O VAL A 2 -4.198 0.150 -1.606 1.00 0.00 O ATOM 15 CB VAL A 2 -3.551 -1.987 -4.133 1.00 0.00 C ATOM 16 CG1 VAL A 2 -2.983 -2.065 -5.565 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.534 -2.483 -3.083 1.00 0.00 C ATOM 0 H VAL A 2 -1.979 -0.051 -3.498 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.601 -0.266 -4.700 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.416 -2.645 -4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.678 -3.089 -5.780 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -3.748 -1.757 -6.277 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.120 -1.404 -5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.255 -3.513 -3.305 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.646 -1.852 -3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.983 -2.435 -2.091 1.00 0.00 H new ATOM 27 N TRP A 3 -5.925 -1.027 -2.469 1.00 0.00 N ATOM 28 CA TRP A 3 -6.745 -0.902 -1.292 1.00 0.00 C ATOM 29 C TRP A 3 -7.039 -2.277 -0.776 1.00 0.00 C ATOM 30 O TRP A 3 -7.095 -3.244 -1.533 1.00 0.00 O ATOM 31 CB TRP A 3 -8.051 -0.110 -1.555 1.00 0.00 C ATOM 32 CG TRP A 3 -8.733 0.397 -0.296 1.00 0.00 C ATOM 33 CD1 TRP A 3 -9.932 0.026 0.246 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.154 1.355 0.611 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.146 0.690 1.433 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.062 1.509 1.681 1.00 0.00 C ATOM 37 CE3 TRP A 3 -6.952 2.060 0.580 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -8.782 2.369 2.737 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -6.666 2.920 1.648 1.00 0.00 C ATOM 40 CH2 TRP A 3 -7.567 3.073 2.713 1.00 0.00 C ATOM 0 H TRP A 3 -6.348 -1.572 -3.220 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.199 -0.327 -0.544 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -7.825 0.739 -2.200 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.747 -0.748 -2.100 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.614 -0.686 -0.194 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -10.968 0.593 2.029 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.262 1.947 -0.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -9.479 2.492 3.553 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.739 3.473 1.652 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.323 3.741 3.525 1.00 0.00 H new ATOM 51 N GLY A 4 -7.210 -2.370 0.564 1.00 0.00 N ATOM 52 CA GLY A 4 -7.463 -3.601 1.268 1.00 0.00 C ATOM 53 C GLY A 4 -6.151 -4.182 1.690 1.00 0.00 C ATOM 54 O GLY A 4 -5.947 -5.393 1.591 1.00 0.00 O ATOM 0 H GLY A 4 -7.171 -1.558 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.094 -3.418 2.138 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.999 -4.301 0.627 1.00 0.00 H new ATOM 58 N GLY A 5 -5.229 -3.317 2.172 1.00 0.00 N ATOM 59 CA GLY A 5 -3.898 -3.705 2.550 1.00 0.00 C ATOM 60 C GLY A 5 -3.647 -3.238 3.945 1.00 0.00 C ATOM 61 O GLY A 5 -4.452 -2.518 4.534 1.00 0.00 O ATOM 0 H GLY A 5 -5.415 -2.323 2.302 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.787 -4.787 2.487 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.168 -3.269 1.868 1.00 0.00 H new ATOM 65 N ASP A 6 -2.491 -3.665 4.498 1.00 0.00 N ATOM 66 CA ASP A 6 -2.095 -3.409 5.859 1.00 0.00 C ATOM 67 C ASP A 6 -1.079 -2.297 5.852 1.00 0.00 C ATOM 68 O ASP A 6 -1.088 -1.436 6.732 1.00 0.00 O ATOM 69 CB ASP A 6 -1.470 -4.686 6.492 1.00 0.00 C ATOM 70 CG ASP A 6 -1.210 -4.520 7.994 1.00 0.00 C ATOM 71 OD1 ASP A 6 -2.196 -4.293 8.743 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.023 -4.620 8.406 1.00 0.00 O ATOM 0 H ASP A 6 -1.804 -4.210 3.978 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.966 -3.126 6.449 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.137 -5.533 6.332 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.533 -4.919 5.986 1.00 0.00 H new ATOM 77 N CYS A 7 -0.164 -2.312 4.855 1.00 0.00 N ATOM 78 CA CYS A 7 1.011 -1.471 4.815 1.00 0.00 C ATOM 79 C CYS A 7 0.702 -0.297 3.921 1.00 0.00 C ATOM 80 O CYS A 7 -0.412 0.214 3.969 1.00 0.00 O ATOM 81 CB CYS A 7 2.288 -2.265 4.425 1.00 0.00 C ATOM 82 SG CYS A 7 2.041 -3.408 3.034 1.00 0.00 S ATOM 0 H CYS A 7 -0.242 -2.930 4.047 1.00 0.00 H new ATOM 0 HA CYS A 7 1.249 -1.089 5.808 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.079 -1.560 4.169 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.633 -2.830 5.291 1.00 0.00 H new ATOM 0 HG CYS A 7 0.830 -3.282 2.579 1.00 0.00 H new ATOM 87 N THR A 8 1.684 0.202 3.131 1.00 0.00 N ATOM 88 CA THR A 8 1.546 1.443 2.399 1.00 0.00 C ATOM 89 C THR A 8 2.271 1.232 1.100 1.00 0.00 C ATOM 90 O THR A 8 3.314 0.579 1.081 1.00 0.00 O ATOM 91 CB THR A 8 2.149 2.632 3.149 1.00 0.00 C ATOM 92 OG1 THR A 8 1.612 2.710 4.466 1.00 0.00 O ATOM 93 CG2 THR A 8 1.845 3.963 2.433 1.00 0.00 C ATOM 0 H THR A 8 2.584 -0.258 2.997 1.00 0.00 H new ATOM 0 HA THR A 8 0.492 1.682 2.256 1.00 0.00 H new ATOM 0 HB THR A 8 3.227 2.475 3.183 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.007 3.474 4.936 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.288 4.787 2.993 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.266 3.940 1.428 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.766 4.105 2.372 1.00 0.00 H new ATOM 101 N ASP A 9 1.744 1.797 -0.024 1.00 0.00 N ATOM 102 CA ASP A 9 2.475 1.895 -1.271 1.00 0.00 C ATOM 103 C ASP A 9 3.215 3.209 -1.179 1.00 0.00 C ATOM 104 O ASP A 9 4.224 3.307 -0.481 1.00 0.00 O ATOM 105 CB ASP A 9 1.636 1.702 -2.595 1.00 0.00 C ATOM 106 CG ASP A 9 0.293 2.404 -2.697 1.00 0.00 C ATOM 107 OD1 ASP A 9 0.039 3.421 -2.061 1.00 0.00 O ATOM 0 H ASP A 9 0.803 2.188 -0.066 1.00 0.00 H new ATOM 0 HA ASP A 9 3.154 1.049 -1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.251 2.034 -3.431 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.465 0.634 -2.730 1.00 0.00 H new ATOM 112 N PHE A 10 2.680 4.249 -1.845 1.00 0.00 N ATOM 113 CA PHE A 10 3.102 5.620 -1.779 1.00 0.00 C ATOM 114 C PHE A 10 2.312 6.271 -0.681 1.00 0.00 C ATOM 115 O PHE A 10 1.261 5.776 -0.272 1.00 0.00 O ATOM 116 CB PHE A 10 2.783 6.373 -3.089 1.00 0.00 C ATOM 117 CG PHE A 10 3.751 5.960 -4.162 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.972 6.638 -4.317 1.00 0.00 C ATOM 119 CD2 PHE A 10 3.459 4.883 -5.018 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.882 6.251 -5.308 1.00 0.00 C ATOM 121 CE2 PHE A 10 4.367 4.492 -6.009 1.00 0.00 C ATOM 122 CZ PHE A 10 5.579 5.178 -6.155 1.00 0.00 C ATOM 0 H PHE A 10 1.891 4.123 -2.479 1.00 0.00 H new ATOM 0 HA PHE A 10 4.178 5.655 -1.608 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.762 6.157 -3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.845 7.449 -2.925 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.211 7.466 -3.665 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.525 4.352 -4.910 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.817 6.780 -5.419 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.133 3.663 -6.660 1.00 0.00 H new ATOM 0 HZ PHE A 10 6.280 4.880 -6.921 1.00 0.00 H new ATOM 132 N LEU A 11 2.825 7.417 -0.173 1.00 0.00 N ATOM 133 CA LEU A 11 2.243 8.127 0.938 1.00 0.00 C ATOM 134 C LEU A 11 1.113 8.976 0.430 1.00 0.00 C ATOM 135 O LEU A 11 1.301 9.820 -0.445 1.00 0.00 O ATOM 136 CB LEU A 11 3.253 9.058 1.655 1.00 0.00 C ATOM 137 CG LEU A 11 4.527 8.349 2.184 1.00 0.00 C ATOM 138 CD1 LEU A 11 5.518 9.375 2.768 1.00 0.00 C ATOM 139 CD2 LEU A 11 4.217 7.242 3.209 1.00 0.00 C ATOM 0 H LEU A 11 3.665 7.861 -0.544 1.00 0.00 H new ATOM 0 HA LEU A 11 1.906 7.379 1.656 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.553 9.846 0.964 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.749 9.542 2.492 1.00 0.00 H new ATOM 0 HG LEU A 11 4.989 7.857 1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.405 8.857 3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.806 10.085 1.993 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.045 9.910 3.592 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.148 6.783 3.542 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.699 7.674 4.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.585 6.484 2.746 1.00 0.00 H new ATOM 151 N GLY A 12 -0.104 8.739 0.974 1.00 0.00 N ATOM 152 CA GLY A 12 -1.289 9.498 0.646 1.00 0.00 C ATOM 153 C GLY A 12 -2.058 8.867 -0.480 1.00 0.00 C ATOM 154 O GLY A 12 -3.155 9.321 -0.803 1.00 0.00 O ATOM 0 H GLY A 12 -0.271 8.002 1.659 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.928 9.574 1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.006 10.514 0.369 1.00 0.00 H new ATOM 158 N CYS A 13 -1.498 7.807 -1.113 1.00 0.00 N ATOM 159 CA CYS A 13 -2.089 7.151 -2.252 1.00 0.00 C ATOM 160 C CYS A 13 -2.998 6.068 -1.736 1.00 0.00 C ATOM 161 O CYS A 13 -4.210 6.117 -1.941 1.00 0.00 O ATOM 162 CB CYS A 13 -1.011 6.556 -3.193 1.00 0.00 C ATOM 163 SG CYS A 13 -1.641 6.092 -4.839 1.00 0.00 S ATOM 0 H CYS A 13 -0.610 7.396 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.651 7.876 -2.841 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.208 7.283 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.576 5.676 -2.720 1.00 0.00 H new ATOM 168 N GLY A 14 -2.424 5.068 -1.033 1.00 0.00 N ATOM 169 CA GLY A 14 -3.219 4.008 -0.470 1.00 0.00 C ATOM 170 C GLY A 14 -2.326 3.097 0.305 1.00 0.00 C ATOM 171 O GLY A 14 -1.190 3.443 0.628 1.00 0.00 O ATOM 0 H GLY A 14 -1.423 4.991 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.992 4.420 0.178 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.727 3.456 -1.261 1.00 0.00 H new ATOM 175 N THR A 15 -2.836 1.882 0.621 1.00 0.00 N ATOM 176 CA THR A 15 -2.174 0.844 1.325 1.00 0.00 C ATOM 177 C THR A 15 -1.441 -0.014 0.317 1.00 0.00 C ATOM 178 O THR A 15 -1.380 0.324 -0.862 1.00 0.00 O ATOM 179 CB THR A 15 -3.217 0.044 2.090 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.339 -0.311 1.290 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.701 0.867 3.303 1.00 0.00 C ATOM 0 H THR A 15 -3.786 1.620 0.357 1.00 0.00 H new ATOM 0 HA THR A 15 -1.450 1.235 2.040 1.00 0.00 H new ATOM 0 HB THR A 15 -2.741 -0.883 2.410 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.097 -0.252 0.342 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.449 0.297 3.854 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.856 1.084 3.956 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.141 1.802 2.956 1.00 0.00 H new ATOM 189 N ALA A 16 -0.848 -1.145 0.758 1.00 0.00 N ATOM 190 CA ALA A 16 -0.213 -2.063 -0.152 1.00 0.00 C ATOM 191 C ALA A 16 -0.437 -3.445 0.361 1.00 0.00 C ATOM 192 O ALA A 16 -0.777 -3.650 1.524 1.00 0.00 O ATOM 193 CB ALA A 16 1.300 -1.841 -0.324 1.00 0.00 C ATOM 0 H ALA A 16 -0.807 -1.424 1.738 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.658 -1.898 -1.133 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.698 -2.574 -1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.479 -0.837 -0.709 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.796 -1.954 0.640 1.00 0.00 H new