USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 71 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 1 CYS N :NH3+ -149:sc= 0.156 (180deg=0.0162) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.252 15.995 -10.284 1.00 0.00 N ATOM 2 CA CYS A 1 5.524 17.436 -10.474 1.00 0.00 C ATOM 3 C CYS A 1 6.099 17.739 -11.882 1.00 0.00 C ATOM 4 O CYS A 1 6.911 16.983 -12.428 1.00 0.00 O ATOM 5 CB CYS A 1 6.475 17.952 -9.374 1.00 0.00 C ATOM 6 SG CYS A 1 8.079 17.125 -9.446 1.00 0.00 S ATOM 0 H1 CYS A 1 4.446 15.876 -9.637 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.027 15.560 -11.202 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.092 15.534 -9.879 1.00 0.00 H new ATOM 0 HA CYS A 1 4.573 17.963 -10.395 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.613 19.027 -9.486 1.00 0.00 H new ATOM 0 HB3 CYS A 1 6.024 17.789 -8.395 1.00 0.00 H new ATOM 13 N ALA A 2 5.718 18.910 -12.425 1.00 0.00 N ATOM 14 CA ALA A 2 6.372 19.495 -13.629 1.00 0.00 C ATOM 15 C ALA A 2 7.828 20.022 -13.426 1.00 0.00 C ATOM 16 O ALA A 2 8.640 19.885 -14.346 1.00 0.00 O ATOM 17 CB ALA A 2 5.463 20.608 -14.185 1.00 0.00 C ATOM 0 H ALA A 2 4.957 19.479 -12.053 1.00 0.00 H new ATOM 0 HA ALA A 2 6.491 18.676 -14.338 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.926 21.049 -15.068 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.495 20.186 -14.455 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.324 21.378 -13.426 1.00 0.00 H new ATOM 23 N ASN A 3 8.161 20.612 -12.255 1.00 0.00 N ATOM 24 CA ASN A 3 9.526 21.133 -11.958 1.00 0.00 C ATOM 25 C ASN A 3 10.578 20.018 -11.610 1.00 0.00 C ATOM 26 O ASN A 3 10.179 18.929 -11.182 1.00 0.00 O ATOM 27 CB ASN A 3 9.446 22.249 -10.879 1.00 0.00 C ATOM 28 CG ASN A 3 8.991 21.849 -9.455 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.805 21.648 -9.194 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.917 21.732 -8.515 1.00 0.00 N ATOM 0 H ASN A 3 7.499 20.742 -11.490 1.00 0.00 H new ATOM 0 HA ASN A 3 9.909 21.571 -12.880 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.432 22.707 -10.799 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.765 23.018 -11.244 1.00 0.00 H new ATOM 0 HD21 ASN A 3 9.650 21.473 -7.565 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.897 21.901 -8.741 1.00 0.00 H new ATOM 37 N PRO A 4 11.917 20.238 -11.770 1.00 0.00 N ATOM 38 CA PRO A 4 12.947 19.184 -11.599 1.00 0.00 C ATOM 39 C PRO A 4 13.365 18.850 -10.132 1.00 0.00 C ATOM 40 O PRO A 4 13.404 17.665 -9.789 1.00 0.00 O ATOM 41 CB PRO A 4 14.061 19.749 -12.500 1.00 0.00 C ATOM 42 CG PRO A 4 13.986 21.262 -12.421 1.00 0.00 C ATOM 43 CD PRO A 4 12.500 21.498 -12.274 1.00 0.00 C ATOM 0 HA PRO A 4 12.604 18.187 -11.875 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.038 19.396 -12.170 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.931 19.412 -13.528 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.547 21.654 -11.573 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.388 21.737 -13.316 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.305 22.318 -11.583 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.056 21.775 -13.230 1.00 0.00 H new ATOM 51 N ALA A 5 13.660 19.858 -9.282 1.00 0.00 N ATOM 52 CA ALA A 5 14.018 19.643 -7.857 1.00 0.00 C ATOM 53 C ALA A 5 12.754 19.788 -6.956 1.00 0.00 C ATOM 54 O ALA A 5 12.511 20.849 -6.369 1.00 0.00 O ATOM 55 CB ALA A 5 15.141 20.636 -7.493 1.00 0.00 C ATOM 0 H ALA A 5 13.658 20.840 -9.559 1.00 0.00 H new ATOM 0 HA ALA A 5 14.389 18.632 -7.690 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.423 20.499 -6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.007 20.455 -8.130 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.787 21.656 -7.642 1.00 0.00 H new ATOM 61 N CYS A 6 11.941 18.713 -6.863 1.00 0.00 N ATOM 62 CA CYS A 6 10.649 18.737 -6.125 1.00 0.00 C ATOM 63 C CYS A 6 10.820 18.446 -4.605 1.00 0.00 C ATOM 64 O CYS A 6 10.584 19.350 -3.798 1.00 0.00 O ATOM 65 CB CYS A 6 9.641 17.800 -6.827 1.00 0.00 C ATOM 66 SG CYS A 6 9.453 18.272 -8.558 1.00 0.00 S ATOM 0 H CYS A 6 12.154 17.812 -7.290 1.00 0.00 H new ATOM 0 HA CYS A 6 10.242 19.748 -6.157 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.985 16.768 -6.759 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.676 17.848 -6.322 1.00 0.00 H new ATOM 71 N GLY A 7 11.226 17.220 -4.215 1.00 0.00 N ATOM 72 CA GLY A 7 11.424 16.863 -2.795 1.00 0.00 C ATOM 73 C GLY A 7 11.790 15.376 -2.569 1.00 0.00 C ATOM 74 O GLY A 7 11.873 14.570 -3.504 1.00 0.00 O ATOM 0 H GLY A 7 11.423 16.459 -4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.214 17.489 -2.380 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.513 17.091 -2.242 1.00 0.00 H new ATOM 78 N ARG A 8 12.010 15.028 -1.287 1.00 0.00 N ATOM 79 CA ARG A 8 12.340 13.640 -0.862 1.00 0.00 C ATOM 80 C ARG A 8 11.398 13.297 0.323 1.00 0.00 C ATOM 81 O ARG A 8 11.609 13.753 1.453 1.00 0.00 O ATOM 82 CB ARG A 8 13.837 13.491 -0.468 1.00 0.00 C ATOM 83 CG ARG A 8 14.838 13.572 -1.647 1.00 0.00 C ATOM 84 CD ARG A 8 16.318 13.402 -1.250 1.00 0.00 C ATOM 85 NE ARG A 8 16.650 12.011 -0.848 1.00 0.00 N ATOM 86 CZ ARG A 8 17.865 11.609 -0.428 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.922 12.413 -0.326 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.018 10.340 -0.097 1.00 0.00 N ATOM 0 H ARG A 8 11.966 15.692 -0.514 1.00 0.00 H new ATOM 0 HA ARG A 8 12.189 12.945 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.086 14.269 0.254 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.970 12.534 0.036 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.581 12.804 -2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.717 14.535 -2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.950 13.694 -2.089 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.549 14.078 -0.427 1.00 0.00 H new ATOM 0 HE ARG A 8 15.908 11.313 -0.893 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.839 13.399 -0.574 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.815 12.043 -0.000 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.229 9.697 -0.163 1.00 0.00 H new ATOM 0 HH22 ARG A 8 18.925 10.003 0.225 1.00 0.00 H new ATOM 102 N HIS A 9 10.342 12.512 0.037 1.00 0.00 N ATOM 103 CA HIS A 9 9.283 12.171 1.026 1.00 0.00 C ATOM 104 C HIS A 9 8.969 10.649 0.941 1.00 0.00 C ATOM 105 O HIS A 9 9.342 9.913 1.861 1.00 0.00 O ATOM 106 CB HIS A 9 8.027 13.080 0.861 1.00 0.00 C ATOM 107 CG HIS A 9 8.214 14.546 1.267 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.395 15.592 0.372 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.265 15.031 2.590 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.552 16.634 1.247 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.486 16.398 2.595 1.00 0.00 N ATOM 0 H HIS A 9 10.192 12.094 -0.881 1.00 0.00 H new ATOM 0 HA HIS A 9 9.645 12.374 2.034 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.711 13.048 -0.182 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.215 12.658 1.453 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.148 14.422 3.474 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.726 17.634 0.877 1.00 0.00 H new ATOM 0 HE2 HIS A 9 8.574 17.045 3.379 1.00 0.00 H new ATOM 120 N TYR A 10 8.308 10.173 -0.139 1.00 0.00 N ATOM 121 CA TYR A 10 7.944 8.742 -0.307 1.00 0.00 C ATOM 122 C TYR A 10 9.087 7.979 -1.040 1.00 0.00 C ATOM 123 O TYR A 10 9.485 8.346 -2.151 1.00 0.00 O ATOM 124 CB TYR A 10 6.589 8.663 -1.069 1.00 0.00 C ATOM 125 CG TYR A 10 6.020 7.241 -1.239 1.00 0.00 C ATOM 126 CD1 TYR A 10 5.390 6.596 -0.169 1.00 0.00 C ATOM 127 CD2 TYR A 10 6.173 6.563 -2.454 1.00 0.00 C ATOM 128 CE1 TYR A 10 4.923 5.291 -0.312 1.00 0.00 C ATOM 129 CE2 TYR A 10 5.705 5.259 -2.595 1.00 0.00 C ATOM 130 CZ TYR A 10 5.081 4.622 -1.524 1.00 0.00 C ATOM 131 OH TYR A 10 4.632 3.333 -1.661 1.00 0.00 O ATOM 0 H TYR A 10 8.012 10.764 -0.916 1.00 0.00 H new ATOM 0 HA TYR A 10 7.820 8.259 0.662 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.855 9.271 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.718 9.107 -2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 10 5.265 7.112 0.772 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.656 7.053 -3.286 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.438 4.798 0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.826 4.741 -3.535 1.00 0.00 H new ATOM 0 HH TYR A 10 4.820 3.016 -2.569 1.00 0.00 H new ATOM 141 N SER A 11 9.549 6.878 -0.419 1.00 0.00 N ATOM 142 CA SER A 11 10.492 5.919 -1.057 1.00 0.00 C ATOM 143 C SER A 11 9.743 4.833 -1.885 1.00 0.00 C ATOM 144 O SER A 11 9.861 4.798 -3.109 1.00 0.00 O ATOM 145 CB SER A 11 11.489 5.360 -0.011 1.00 0.00 C ATOM 146 OG SER A 11 10.845 4.654 1.047 1.00 0.00 O ATOM 0 H SER A 11 9.286 6.622 0.533 1.00 0.00 H new ATOM 0 HA SER A 11 11.097 6.450 -1.792 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.195 4.695 -0.508 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.068 6.183 0.408 1.00 0.00 H new ATOM 0 HG SER A 11 11.519 4.322 1.676 1.00 0.00 H new