USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 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 GLY N :NH3+ -117:sc= 0.0964 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0381 USER MOD Single : A 5 THR OG1 : rot 180:sc= -1.52! USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.264 6.219 1.827 1.00 0.00 N ATOM 2 CA GLY A 1 3.825 6.209 1.462 1.00 0.00 C ATOM 3 C GLY A 1 3.193 4.858 1.709 1.00 0.00 C ATOM 4 O GLY A 1 3.898 3.877 1.937 1.00 0.00 O ATOM 0 H1 GLY A 1 5.421 6.894 2.602 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.551 5.267 2.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.830 6.503 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.298 6.968 2.040 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.715 6.475 0.411 1.00 0.00 H new ATOM 10 N CYS A 2 1.869 4.792 1.673 1.00 0.00 N ATOM 11 CA CYS A 2 1.177 3.528 1.901 1.00 0.00 C ATOM 12 C CYS A 2 0.714 2.917 0.582 1.00 0.00 C ATOM 13 O CYS A 2 0.161 1.819 0.547 1.00 0.00 O ATOM 14 CB CYS A 2 -0.014 3.724 2.835 1.00 0.00 C ATOM 15 SG CYS A 2 -0.140 2.473 4.157 1.00 0.00 S ATOM 0 H CYS A 2 1.258 5.588 1.491 1.00 0.00 H new ATOM 0 HA CYS A 2 1.881 2.842 2.373 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.054 4.712 3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.931 3.707 2.245 1.00 0.00 H new ATOM 20 N CYS A 3 0.992 3.599 -0.513 1.00 0.00 N ATOM 21 CA CYS A 3 0.671 3.062 -1.822 1.00 0.00 C ATOM 22 C CYS A 3 1.937 2.518 -2.466 1.00 0.00 C ATOM 23 O CYS A 3 1.882 1.687 -3.369 1.00 0.00 O ATOM 24 CB CYS A 3 0.026 4.124 -2.713 1.00 0.00 C ATOM 25 SG CYS A 3 -1.010 3.428 -4.039 1.00 0.00 S ATOM 0 H CYS A 3 1.435 4.518 -0.523 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.051 2.254 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.583 4.784 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.809 4.737 -3.159 1.00 0.00 H new ATOM 30 N SER A 4 3.078 2.920 -1.918 1.00 0.00 N ATOM 31 CA SER A 4 4.366 2.411 -2.361 1.00 0.00 C ATOM 32 C SER A 4 4.696 1.095 -1.664 1.00 0.00 C ATOM 33 O SER A 4 5.486 0.294 -2.167 1.00 0.00 O ATOM 34 CB SER A 4 5.453 3.451 -2.088 1.00 0.00 C ATOM 35 OG SER A 4 5.303 4.014 -0.793 1.00 0.00 O ATOM 0 H SER A 4 3.135 3.602 -1.161 1.00 0.00 H new ATOM 0 HA SER A 4 4.319 2.220 -3.433 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.436 2.987 -2.176 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.404 4.239 -2.839 1.00 0.00 H new ATOM 0 HG SER A 4 6.010 4.675 -0.640 1.00 0.00 H new ATOM 41 N THR A 5 4.037 0.843 -0.537 1.00 0.00 N ATOM 42 CA THR A 5 4.224 -0.404 0.182 1.00 0.00 C ATOM 43 C THR A 5 3.006 -1.310 -0.007 1.00 0.00 C ATOM 44 O THR A 5 1.879 -0.934 0.319 1.00 0.00 O ATOM 45 CB THR A 5 4.505 -0.135 1.671 1.00 0.00 C ATOM 46 OG1 THR A 5 4.498 -1.335 2.419 1.00 0.00 O ATOM 47 CG2 THR A 5 3.523 0.815 2.317 1.00 0.00 C ATOM 0 H THR A 5 3.372 1.486 -0.107 1.00 0.00 H new ATOM 0 HA THR A 5 5.093 -0.921 -0.226 1.00 0.00 H new ATOM 0 HB THR A 5 5.491 0.330 1.684 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.681 -1.135 3.361 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.787 0.954 3.365 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.555 1.776 1.804 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.517 0.401 2.248 1.00 0.00 H new ATOM 55 N PRO A 6 3.216 -2.477 -0.649 1.00 0.00 N ATOM 56 CA PRO A 6 2.141 -3.417 -1.006 1.00 0.00 C ATOM 57 C PRO A 6 1.149 -3.744 0.128 1.00 0.00 C ATOM 58 O PRO A 6 -0.049 -3.795 -0.130 1.00 0.00 O ATOM 59 CB PRO A 6 2.903 -4.668 -1.443 1.00 0.00 C ATOM 60 CG PRO A 6 4.188 -4.149 -1.990 1.00 0.00 C ATOM 61 CD PRO A 6 4.524 -2.922 -1.179 1.00 0.00 C ATOM 0 HA PRO A 6 1.495 -2.984 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.072 -5.343 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.348 -5.228 -2.196 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.976 -4.897 -1.909 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.090 -3.902 -3.047 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.223 -3.153 -0.375 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.989 -2.152 -1.794 1.00 0.00 H new ATOM 69 N PRO A 7 1.611 -4.043 1.375 1.00 0.00 N ATOM 70 CA PRO A 7 0.713 -4.438 2.479 1.00 0.00 C ATOM 71 C PRO A 7 -0.543 -3.573 2.617 1.00 0.00 C ATOM 72 O PRO A 7 -1.634 -4.098 2.837 1.00 0.00 O ATOM 73 CB PRO A 7 1.600 -4.286 3.709 1.00 0.00 C ATOM 74 CG PRO A 7 2.963 -4.616 3.218 1.00 0.00 C ATOM 75 CD PRO A 7 3.029 -4.102 1.803 1.00 0.00 C ATOM 0 HA PRO A 7 0.315 -5.440 2.318 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.555 -3.273 4.110 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.291 -4.959 4.509 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.726 -4.147 3.840 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.140 -5.691 3.252 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.501 -3.120 1.757 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.611 -4.766 1.164 1.00 0.00 H new ATOM 83 N CYS A 8 -0.415 -2.263 2.449 1.00 0.00 N ATOM 84 CA CYS A 8 -1.580 -1.389 2.538 1.00 0.00 C ATOM 85 C CYS A 8 -1.988 -0.878 1.168 1.00 0.00 C ATOM 86 O CYS A 8 -3.113 -0.427 0.980 1.00 0.00 O ATOM 87 CB CYS A 8 -1.332 -0.228 3.508 1.00 0.00 C ATOM 88 SG CYS A 8 0.206 0.703 3.222 1.00 0.00 S ATOM 0 H CYS A 8 0.466 -1.788 2.254 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.406 -1.980 2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.173 0.463 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.317 -0.621 4.524 1.00 0.00 H new ATOM 93 N ALA A 9 -1.129 -1.085 0.182 1.00 0.00 N ATOM 94 CA ALA A 9 -1.451 -0.732 -1.194 1.00 0.00 C ATOM 95 C ALA A 9 -2.499 -1.675 -1.779 1.00 0.00 C ATOM 96 O ALA A 9 -3.215 -1.310 -2.708 1.00 0.00 O ATOM 97 CB ALA A 9 -0.200 -0.741 -2.049 1.00 0.00 C ATOM 0 H ALA A 9 -0.204 -1.495 0.308 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.869 0.274 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.458 -0.475 -3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.515 -0.018 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.244 -1.736 -2.033 1.00 0.00 H new ATOM 103 N VAL A 10 -2.616 -2.868 -1.198 1.00 0.00 N ATOM 104 CA VAL A 10 -3.616 -3.837 -1.642 1.00 0.00 C ATOM 105 C VAL A 10 -5.023 -3.387 -1.241 1.00 0.00 C ATOM 106 O VAL A 10 -6.009 -3.752 -1.879 1.00 0.00 O ATOM 107 CB VAL A 10 -3.326 -5.253 -1.079 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.373 -6.258 -1.535 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.943 -5.719 -1.502 1.00 0.00 C ATOM 0 H VAL A 10 -2.034 -3.185 -0.423 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.560 -3.889 -2.729 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.366 -5.190 0.008 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.139 -7.239 -1.122 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.356 -5.943 -1.186 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.375 -6.313 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.755 -6.714 -1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.887 -5.752 -2.590 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.193 -5.026 -1.121 1.00 0.00 H new ATOM 119 N LEU A 11 -5.102 -2.505 -0.254 1.00 0.00 N ATOM 120 CA LEU A 11 -6.379 -1.922 0.132 1.00 0.00 C ATOM 121 C LEU A 11 -6.855 -0.978 -0.962 1.00 0.00 C ATOM 122 O LEU A 11 -7.734 -1.297 -1.766 1.00 0.00 O ATOM 123 CB LEU A 11 -6.237 -1.156 1.440 1.00 0.00 C ATOM 124 CG LEU A 11 -5.697 -2.001 2.573 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.189 -1.129 3.711 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.756 -2.970 3.074 1.00 0.00 C ATOM 0 H LEU A 11 -4.303 -2.180 0.290 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.106 -2.722 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.575 -0.304 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.210 -0.756 1.726 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.856 -2.579 2.189 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -4.807 -1.762 4.512 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.390 -0.483 3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.006 -0.516 4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.346 -3.568 3.888 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.620 -2.411 3.433 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.062 -3.627 2.260 1.00 0.00 H new ATOM 138 N TYR A 12 -6.140 0.127 -1.048 1.00 0.00 N ATOM 139 CA TYR A 12 -6.331 1.151 -2.058 1.00 0.00 C ATOM 140 C TYR A 12 -5.335 2.248 -1.749 1.00 0.00 C ATOM 141 O TYR A 12 -5.711 3.325 -1.278 1.00 0.00 O ATOM 142 CB TYR A 12 -7.758 1.707 -2.039 1.00 0.00 C ATOM 143 CG TYR A 12 -8.078 2.591 -3.220 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.784 2.185 -4.514 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.667 3.835 -3.039 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.073 2.991 -5.596 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.959 4.646 -4.115 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.659 4.221 -5.391 1.00 0.00 C ATOM 149 OH TYR A 12 -8.952 5.028 -6.463 1.00 0.00 O ATOM 0 H TYR A 12 -5.386 0.344 -0.396 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.176 0.734 -3.053 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.463 0.876 -2.017 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.906 2.275 -1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.322 1.223 -4.677 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.900 4.173 -2.040 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.841 2.660 -6.597 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.421 5.610 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.363 5.859 -6.144 1.00 0.00 H new ATOM 159 N CYS A 13 -4.064 1.838 -1.726 1.00 0.00 N ATOM 160 CA CYS A 13 -2.992 2.658 -1.177 1.00 0.00 C ATOM 161 C CYS A 13 -3.139 2.733 0.341 1.00 0.00 C ATOM 162 O CYS A 13 -2.508 3.553 1.002 1.00 0.00 O ATOM 163 CB CYS A 13 -2.986 4.066 -1.789 1.00 0.00 C ATOM 164 SG CYS A 13 -2.881 4.095 -3.613 1.00 0.00 S ATOM 0 H CYS A 13 -3.755 0.935 -2.086 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.039 2.194 -1.429 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.893 4.587 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.143 4.623 -1.380 1.00 0.00 H new HETATM 169 N NH2 A 14 -3.981 1.869 0.907 1.00 0.00 N TER 172 NH2 A 14