USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 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 CYS N :NH3+ -149:sc= 0.111 (180deg=0.00542) USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.65) 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 34:sc= 0.224 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.287 15.747 -10.496 1.00 0.00 N ATOM 2 CA CYS A 1 5.492 17.212 -10.512 1.00 0.00 C ATOM 3 C CYS A 1 6.107 17.704 -11.849 1.00 0.00 C ATOM 4 O CYS A 1 6.899 17.010 -12.498 1.00 0.00 O ATOM 5 CB CYS A 1 6.353 17.637 -9.306 1.00 0.00 C ATOM 6 SG CYS A 1 8.016 16.942 -9.403 1.00 0.00 S ATOM 0 H1 CYS A 1 4.463 15.518 -9.904 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.121 15.409 -11.465 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.132 15.282 -10.107 1.00 0.00 H new ATOM 0 HA CYS A 1 4.515 17.688 -10.430 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.414 18.725 -9.266 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.874 17.311 -8.383 1.00 0.00 H new ATOM 13 N ALA A 2 5.761 18.951 -12.220 1.00 0.00 N ATOM 14 CA ALA A 2 6.343 19.640 -13.405 1.00 0.00 C ATOM 15 C ALA A 2 7.830 20.088 -13.253 1.00 0.00 C ATOM 16 O ALA A 2 8.618 19.854 -14.175 1.00 0.00 O ATOM 17 CB ALA A 2 5.435 20.827 -13.783 1.00 0.00 C ATOM 0 H ALA A 2 5.075 19.513 -11.716 1.00 0.00 H new ATOM 0 HA ALA A 2 6.376 18.903 -14.208 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.850 21.341 -14.650 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.437 20.460 -14.022 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.375 21.521 -12.944 1.00 0.00 H new ATOM 23 N ASN A 3 8.212 20.713 -12.118 1.00 0.00 N ATOM 24 CA ASN A 3 9.606 21.181 -11.868 1.00 0.00 C ATOM 25 C ASN A 3 10.642 20.031 -11.587 1.00 0.00 C ATOM 26 O ASN A 3 10.228 18.944 -11.167 1.00 0.00 O ATOM 27 CB ASN A 3 9.599 22.269 -10.758 1.00 0.00 C ATOM 28 CG ASN A 3 9.297 21.824 -9.308 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.197 21.444 -8.559 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.042 21.864 -8.887 1.00 0.00 N ATOM 0 H ASN A 3 7.572 20.910 -11.349 1.00 0.00 H new ATOM 0 HA ASN A 3 9.966 21.623 -12.797 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.574 22.756 -10.762 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.864 23.025 -11.035 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.814 21.578 -7.935 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.303 22.180 -9.515 1.00 0.00 H new ATOM 37 N PRO A 4 11.980 20.220 -11.786 1.00 0.00 N ATOM 38 CA PRO A 4 12.989 19.142 -11.643 1.00 0.00 C ATOM 39 C PRO A 4 13.409 18.784 -10.182 1.00 0.00 C ATOM 40 O PRO A 4 13.440 17.594 -9.854 1.00 0.00 O ATOM 41 CB PRO A 4 14.103 19.693 -12.551 1.00 0.00 C ATOM 42 CG PRO A 4 14.075 21.205 -12.428 1.00 0.00 C ATOM 43 CD PRO A 4 12.580 21.474 -12.289 1.00 0.00 C ATOM 0 HA PRO A 4 12.628 18.154 -11.931 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.074 19.300 -12.250 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.943 19.388 -13.585 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.637 21.556 -11.562 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.500 21.695 -13.304 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.395 22.298 -11.600 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.145 21.757 -13.247 1.00 0.00 H new ATOM 51 N ALA A 5 13.704 19.780 -9.318 1.00 0.00 N ATOM 52 CA ALA A 5 14.003 19.552 -7.882 1.00 0.00 C ATOM 53 C ALA A 5 12.716 19.771 -7.031 1.00 0.00 C ATOM 54 O ALA A 5 12.501 20.853 -6.472 1.00 0.00 O ATOM 55 CB ALA A 5 15.163 20.487 -7.481 1.00 0.00 C ATOM 0 H ALA A 5 13.742 20.762 -9.592 1.00 0.00 H new ATOM 0 HA ALA A 5 14.317 18.525 -7.698 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.403 20.339 -6.428 1.00 0.00 H new ATOM 0 HB2 ALA A 5 16.040 20.260 -8.088 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.868 21.524 -7.643 1.00 0.00 H new ATOM 61 N CYS A 6 11.854 18.734 -6.942 1.00 0.00 N ATOM 62 CA CYS A 6 10.563 18.813 -6.204 1.00 0.00 C ATOM 63 C CYS A 6 10.725 18.613 -4.667 1.00 0.00 C ATOM 64 O CYS A 6 10.449 19.552 -3.915 1.00 0.00 O ATOM 65 CB CYS A 6 9.547 17.839 -6.841 1.00 0.00 C ATOM 66 SG CYS A 6 9.316 18.223 -8.587 1.00 0.00 S ATOM 0 H CYS A 6 12.026 17.826 -7.373 1.00 0.00 H new ATOM 0 HA CYS A 6 10.172 19.826 -6.302 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.899 16.813 -6.731 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.593 17.906 -6.318 1.00 0.00 H new ATOM 71 N GLY A 7 11.163 17.424 -4.205 1.00 0.00 N ATOM 72 CA GLY A 7 11.351 17.151 -2.766 1.00 0.00 C ATOM 73 C GLY A 7 11.799 15.703 -2.455 1.00 0.00 C ATOM 74 O GLY A 7 11.962 14.861 -3.346 1.00 0.00 O ATOM 0 H GLY A 7 11.394 16.636 -4.810 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.093 17.844 -2.369 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.416 17.352 -2.243 1.00 0.00 H new ATOM 78 N ARG A 8 11.997 15.431 -1.152 1.00 0.00 N ATOM 79 CA ARG A 8 12.407 14.091 -0.648 1.00 0.00 C ATOM 80 C ARG A 8 11.379 13.682 0.440 1.00 0.00 C ATOM 81 O ARG A 8 11.424 14.176 1.573 1.00 0.00 O ATOM 82 CB ARG A 8 13.860 14.105 -0.095 1.00 0.00 C ATOM 83 CG ARG A 8 14.968 14.264 -1.165 1.00 0.00 C ATOM 84 CD ARG A 8 16.407 14.211 -0.615 1.00 0.00 C ATOM 85 NE ARG A 8 16.763 15.415 0.179 1.00 0.00 N ATOM 86 CZ ARG A 8 17.948 15.601 0.792 1.00 0.00 C ATOM 87 NH1 ARG A 8 18.951 14.725 0.755 1.00 0.00 N ATOM 88 NH2 ARG A 8 18.127 16.720 1.469 1.00 0.00 N ATOM 0 H ARG A 8 11.880 16.126 -0.415 1.00 0.00 H new ATOM 0 HA ARG A 8 12.411 13.363 -1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.951 14.919 0.624 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.034 13.177 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.849 13.478 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.825 15.215 -1.678 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.521 13.324 0.008 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.105 14.109 -1.446 1.00 0.00 H new ATOM 0 HE ARG A 8 16.062 16.151 0.266 1.00 0.00 H new ATOM 0 HH11 ARG A 8 18.846 13.851 0.240 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.824 14.928 1.242 1.00 0.00 H new ATOM 0 HH21 ARG A 8 17.380 17.413 1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.013 16.892 1.945 1.00 0.00 H new ATOM 102 N HIS A 9 10.434 12.799 0.064 1.00 0.00 N ATOM 103 CA HIS A 9 9.313 12.371 0.949 1.00 0.00 C ATOM 104 C HIS A 9 9.096 10.834 0.833 1.00 0.00 C ATOM 105 O HIS A 9 9.307 10.130 1.825 1.00 0.00 O ATOM 106 CB HIS A 9 8.007 13.181 0.686 1.00 0.00 C ATOM 107 CG HIS A 9 8.047 14.656 1.096 1.00 0.00 C ATOM 108 ND1 HIS A 9 8.242 15.715 0.219 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.921 15.138 2.413 1.00 0.00 C ATOM 110 CE1 HIS A 9 8.227 16.763 1.101 1.00 0.00 C ATOM 111 NE2 HIS A 9 8.038 16.518 2.436 1.00 0.00 N ATOM 0 H HIS A 9 10.418 12.359 -0.856 1.00 0.00 H new ATOM 0 HA HIS A 9 9.590 12.594 1.979 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.774 13.125 -0.377 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.188 12.697 1.218 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.756 14.519 3.283 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.363 17.774 0.747 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.996 17.167 3.222 1.00 0.00 H new ATOM 120 N TYR A 10 8.660 10.321 -0.340 1.00 0.00 N ATOM 121 CA TYR A 10 8.325 8.883 -0.531 1.00 0.00 C ATOM 122 C TYR A 10 8.988 8.412 -1.853 1.00 0.00 C ATOM 123 O TYR A 10 8.604 8.849 -2.944 1.00 0.00 O ATOM 124 CB TYR A 10 6.785 8.653 -0.559 1.00 0.00 C ATOM 125 CG TYR A 10 6.054 8.905 0.774 1.00 0.00 C ATOM 126 CD1 TYR A 10 6.062 7.933 1.782 1.00 0.00 C ATOM 127 CD2 TYR A 10 5.398 10.121 1.001 1.00 0.00 C ATOM 128 CE1 TYR A 10 5.425 8.175 2.997 1.00 0.00 C ATOM 129 CE2 TYR A 10 4.764 10.362 2.217 1.00 0.00 C ATOM 130 CZ TYR A 10 4.776 9.389 3.215 1.00 0.00 C ATOM 131 OH TYR A 10 4.151 9.628 4.413 1.00 0.00 O ATOM 0 H TYR A 10 8.529 10.885 -1.180 1.00 0.00 H new ATOM 0 HA TYR A 10 8.706 8.301 0.308 1.00 0.00 H new ATOM 0 HB2 TYR A 10 6.352 9.302 -1.320 1.00 0.00 H new ATOM 0 HB3 TYR A 10 6.594 7.626 -0.870 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.564 6.991 1.617 1.00 0.00 H new ATOM 0 HD2 TYR A 10 5.384 10.876 0.229 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.434 7.421 3.771 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.263 11.303 2.387 1.00 0.00 H new ATOM 0 HH TYR A 10 3.749 10.522 4.400 1.00 0.00 H new ATOM 141 N SER A 11 9.982 7.509 -1.739 1.00 0.00 N ATOM 142 CA SER A 11 10.727 6.966 -2.910 1.00 0.00 C ATOM 143 C SER A 11 9.991 5.788 -3.616 1.00 0.00 C ATOM 144 O SER A 11 9.632 5.898 -4.788 1.00 0.00 O ATOM 145 CB SER A 11 12.190 6.645 -2.512 1.00 0.00 C ATOM 146 OG SER A 11 12.280 5.652 -1.494 1.00 0.00 O ATOM 0 H SER A 11 10.295 7.133 -0.844 1.00 0.00 H new ATOM 0 HA SER A 11 10.764 7.742 -3.674 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.735 6.306 -3.393 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.677 7.557 -2.167 1.00 0.00 H new ATOM 0 HG SER A 11 11.551 5.006 -1.602 1.00 0.00 H new HETATM 152 N NH2 A 12 9.739 4.656 -2.965 1.00 0.00 N TER 155 NH2 A 12