USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 Single : A 4 SER OG : rot 64:sc= 0.13 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 6.509 -14.046 3.554 1.00 0.00 N ATOM 11 CA CYS A 2 7.310 -13.011 2.915 1.00 0.00 C ATOM 12 C CYS A 2 7.049 -12.949 1.410 1.00 0.00 C ATOM 13 O CYS A 2 6.567 -11.921 0.952 1.00 0.00 O ATOM 14 CB CYS A 2 8.795 -13.146 3.279 1.00 0.00 C ATOM 15 SG CYS A 2 9.542 -11.574 3.781 1.00 0.00 S ATOM 0 HA CYS A 2 6.995 -12.044 3.308 1.00 0.00 H new ATOM 0 HB2 CYS A 2 8.902 -13.868 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.339 -13.544 2.423 1.00 0.00 H new ATOM 20 N CYS A 3 7.286 -14.012 0.630 1.00 0.00 N ATOM 21 CA CYS A 3 6.916 -13.996 -0.788 1.00 0.00 C ATOM 22 C CYS A 3 5.444 -13.633 -0.998 1.00 0.00 C ATOM 23 O CYS A 3 5.122 -12.882 -1.916 1.00 0.00 O ATOM 24 CB CYS A 3 7.133 -15.377 -1.386 1.00 0.00 C ATOM 25 SG CYS A 3 8.819 -15.987 -1.290 1.00 0.00 S ATOM 0 H CYS A 3 7.723 -14.876 0.950 1.00 0.00 H new ATOM 0 HA CYS A 3 7.541 -13.244 -1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.477 -16.084 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.829 -15.355 -2.433 1.00 0.00 H new ATOM 30 N SER A 4 4.568 -14.121 -0.124 1.00 0.00 N ATOM 31 CA SER A 4 3.147 -13.836 -0.087 1.00 0.00 C ATOM 32 C SER A 4 2.787 -12.388 0.291 1.00 0.00 C ATOM 33 O SER A 4 1.602 -12.058 0.321 1.00 0.00 O ATOM 34 CB SER A 4 2.451 -14.896 0.786 1.00 0.00 C ATOM 35 OG SER A 4 3.328 -15.695 1.585 1.00 0.00 O ATOM 0 H SER A 4 4.853 -14.762 0.617 1.00 0.00 H new ATOM 0 HA SER A 4 2.766 -13.908 -1.106 1.00 0.00 H new ATOM 0 HB2 SER A 4 1.742 -14.394 1.444 1.00 0.00 H new ATOM 0 HB3 SER A 4 1.873 -15.555 0.138 1.00 0.00 H new ATOM 0 HG SER A 4 3.786 -15.125 2.238 1.00 0.00 H new ATOM 41 N ASN A 5 3.754 -11.504 0.554 1.00 0.00 N ATOM 42 CA ASN A 5 3.520 -10.137 1.004 1.00 0.00 C ATOM 43 C ASN A 5 4.400 -9.175 0.204 1.00 0.00 C ATOM 44 O ASN A 5 5.621 -9.356 0.178 1.00 0.00 O ATOM 45 CB ASN A 5 3.847 -10.006 2.494 1.00 0.00 C ATOM 46 CG ASN A 5 3.430 -8.629 2.980 1.00 0.00 C ATOM 47 OD1 ASN A 5 4.245 -7.717 3.082 1.00 0.00 O ATOM 48 ND2 ASN A 5 2.155 -8.429 3.246 1.00 0.00 N ATOM 0 H ASN A 5 4.744 -11.729 0.456 1.00 0.00 H new ATOM 0 HA ASN A 5 2.470 -9.890 0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.327 -10.778 3.061 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.914 -10.155 2.658 1.00 0.00 H new ATOM 0 HD21 ASN A 5 1.834 -7.507 3.541 1.00 0.00 H new ATOM 0 HD22 ASN A 5 1.489 -9.196 3.157 1.00 0.00 H new ATOM 55 N PRO A 6 3.855 -8.140 -0.454 1.00 0.00 N ATOM 56 CA PRO A 6 4.605 -7.355 -1.437 1.00 0.00 C ATOM 57 C PRO A 6 5.685 -6.418 -0.886 1.00 0.00 C ATOM 58 O PRO A 6 6.293 -5.643 -1.617 1.00 0.00 O ATOM 59 CB PRO A 6 3.553 -6.658 -2.302 1.00 0.00 C ATOM 60 CG PRO A 6 2.323 -6.580 -1.400 1.00 0.00 C ATOM 61 CD PRO A 6 2.442 -7.798 -0.490 1.00 0.00 C ATOM 0 HA PRO A 6 5.231 -8.026 -2.025 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.884 -5.667 -2.611 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.346 -7.223 -3.211 1.00 0.00 H new ATOM 0 HG2 PRO A 6 2.310 -5.654 -0.825 1.00 0.00 H new ATOM 0 HG3 PRO A 6 1.401 -6.607 -1.982 1.00 0.00 H new ATOM 0 HD2 PRO A 6 2.070 -7.575 0.510 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.850 -8.629 -0.873 1.00 0.00 H new ATOM 69 N ARG A 7 6.004 -6.558 0.392 1.00 0.00 N ATOM 70 CA ARG A 7 7.161 -5.963 1.055 1.00 0.00 C ATOM 71 C ARG A 7 8.422 -6.817 0.868 1.00 0.00 C ATOM 72 O ARG A 7 9.530 -6.368 1.164 1.00 0.00 O ATOM 73 CB ARG A 7 6.823 -5.802 2.545 1.00 0.00 C ATOM 74 CG ARG A 7 7.681 -4.771 3.297 1.00 0.00 C ATOM 75 CD ARG A 7 8.307 -5.342 4.575 1.00 0.00 C ATOM 76 NE ARG A 7 9.346 -6.335 4.268 1.00 0.00 N ATOM 77 CZ ARG A 7 9.396 -7.618 4.641 1.00 0.00 C ATOM 78 NH1 ARG A 7 8.386 -8.214 5.268 1.00 0.00 N ATOM 79 NH2 ARG A 7 10.493 -8.305 4.359 1.00 0.00 N ATOM 0 H ARG A 7 5.436 -7.117 1.029 1.00 0.00 H new ATOM 0 HA ARG A 7 7.376 -4.992 0.610 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.775 -5.516 2.636 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.933 -6.770 3.034 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.472 -4.413 2.638 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.065 -3.909 3.553 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.739 -4.532 5.163 1.00 0.00 H new ATOM 0 HD3 ARG A 7 7.531 -5.802 5.187 1.00 0.00 H new ATOM 0 HE ARG A 7 10.126 -6.004 3.700 1.00 0.00 H new ATOM 0 HH11 ARG A 7 7.537 -7.690 5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 7 8.461 -9.195 5.537 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.267 -7.853 3.871 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.564 -9.286 4.629 1.00 0.00 H new ATOM 93 N CYS A 8 8.268 -8.076 0.454 1.00 0.00 N ATOM 94 CA CYS A 8 9.337 -9.037 0.216 1.00 0.00 C ATOM 95 C CYS A 8 9.602 -9.312 -1.266 1.00 0.00 C ATOM 96 O CYS A 8 10.232 -10.317 -1.586 1.00 0.00 O ATOM 97 CB CYS A 8 9.069 -10.306 1.034 1.00 0.00 C ATOM 98 SG CYS A 8 10.426 -10.837 2.107 1.00 0.00 S ATOM 0 H CYS A 8 7.346 -8.469 0.267 1.00 0.00 H new ATOM 0 HA CYS A 8 10.272 -8.595 0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.184 -10.141 1.649 1.00 0.00 H new ATOM 0 HB3 CYS A 8 8.832 -11.118 0.347 1.00 0.00 H new ATOM 103 N ALA A 9 9.124 -8.466 -2.177 1.00 0.00 N ATOM 104 CA ALA A 9 9.113 -8.775 -3.606 1.00 0.00 C ATOM 105 C ALA A 9 10.510 -9.004 -4.178 1.00 0.00 C ATOM 106 O ALA A 9 10.727 -9.943 -4.942 1.00 0.00 O ATOM 107 CB ALA A 9 8.376 -7.683 -4.380 1.00 0.00 C ATOM 0 H ALA A 9 8.735 -7.551 -1.947 1.00 0.00 H new ATOM 0 HA ALA A 9 8.578 -9.718 -3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.376 -7.927 -5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.348 -7.615 -4.023 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.877 -6.727 -4.227 1.00 0.00 H new ATOM 113 N TRP A 10 11.462 -8.170 -3.772 1.00 0.00 N ATOM 114 CA TRP A 10 12.867 -8.265 -4.108 1.00 0.00 C ATOM 115 C TRP A 10 13.491 -9.562 -3.573 1.00 0.00 C ATOM 116 O TRP A 10 14.376 -10.137 -4.207 1.00 0.00 O ATOM 117 CB TRP A 10 13.533 -7.051 -3.451 1.00 0.00 C ATOM 118 CG TRP A 10 13.358 -5.697 -4.070 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.625 -5.401 -5.165 1.00 0.00 C ATOM 120 CD2 TRP A 10 13.929 -4.427 -3.625 1.00 0.00 C ATOM 121 NE1 TRP A 10 12.711 -4.050 -5.434 1.00 0.00 N ATOM 122 CE2 TRP A 10 13.520 -3.402 -4.527 1.00 0.00 C ATOM 123 CE3 TRP A 10 14.745 -4.034 -2.543 1.00 0.00 C ATOM 124 CZ2 TRP A 10 13.916 -2.063 -4.371 1.00 0.00 C ATOM 125 CZ3 TRP A 10 15.137 -2.694 -2.368 1.00 0.00 C ATOM 126 CH2 TRP A 10 14.734 -1.710 -3.287 1.00 0.00 C ATOM 0 H TRP A 10 11.258 -7.372 -3.170 1.00 0.00 H new ATOM 0 HA TRP A 10 13.006 -8.279 -5.189 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.169 -6.992 -2.425 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.603 -7.252 -3.399 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.057 -6.114 -5.743 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.234 -3.589 -6.209 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.076 -4.778 -1.834 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 13.594 -1.313 -5.078 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 15.751 -2.420 -1.523 1.00 0.00 H new ATOM 0 HH2 TRP A 10 15.053 -0.686 -3.159 1.00 0.00 H new ATOM 137 N ARG A 11 13.081 -9.983 -2.373 1.00 0.00 N ATOM 138 CA ARG A 11 13.361 -11.281 -1.764 1.00 0.00 C ATOM 139 C ARG A 11 12.657 -12.392 -2.564 1.00 0.00 C ATOM 140 O ARG A 11 12.535 -12.316 -3.788 1.00 0.00 O ATOM 141 CB ARG A 11 12.986 -11.196 -0.269 1.00 0.00 C ATOM 142 CG ARG A 11 13.733 -12.162 0.658 1.00 0.00 C ATOM 143 CD ARG A 11 15.188 -11.771 0.930 1.00 0.00 C ATOM 144 NE ARG A 11 15.762 -12.676 1.935 1.00 0.00 N ATOM 145 CZ ARG A 11 16.506 -12.388 3.009 1.00 0.00 C ATOM 146 NH1 ARG A 11 16.888 -11.150 3.301 1.00 0.00 N ATOM 147 NH2 ARG A 11 16.858 -13.377 3.816 1.00 0.00 N ATOM 0 H ARG A 11 12.512 -9.391 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 11 14.418 -11.544 -1.802 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.167 -10.178 0.075 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.916 -11.380 -0.170 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.201 -12.221 1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.713 -13.159 0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.767 -11.821 0.008 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.238 -10.741 1.283 1.00 0.00 H new ATOM 0 HE ARG A 11 15.565 -13.667 1.794 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.614 -10.376 2.696 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.455 -10.973 4.130 1.00 0.00 H new ATOM 0 HH21 ARG A 11 16.562 -14.332 3.612 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.425 -13.184 4.642 1.00 0.00 H new ATOM 161 N CYS A 12 12.225 -13.453 -1.886 1.00 0.00 N ATOM 162 CA CYS A 12 11.724 -14.698 -2.446 1.00 0.00 C ATOM 163 C CYS A 12 12.759 -15.555 -3.166 1.00 0.00 C ATOM 164 O CYS A 12 12.878 -16.741 -2.863 1.00 0.00 O ATOM 165 CB CYS A 12 10.490 -14.498 -3.327 1.00 0.00 C ATOM 166 SG CYS A 12 9.381 -15.912 -3.225 1.00 0.00 S ATOM 0 H CYS A 12 12.217 -13.463 -0.866 1.00 0.00 H new ATOM 0 HA CYS A 12 11.435 -15.265 -1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.962 -13.596 -3.019 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.799 -14.349 -4.362 1.00 0.00 H new