USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 76 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.122 16.311 7.821 1.00 0.00 N ATOM 2 CA GLY A 1 14.851 14.866 7.613 1.00 0.00 C ATOM 3 C GLY A 1 15.591 14.227 6.431 1.00 0.00 C ATOM 4 O GLY A 1 15.000 14.009 5.371 1.00 0.00 O ATOM 0 H1 GLY A 1 14.579 16.652 8.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.137 16.452 7.996 1.00 0.00 H new ATOM 0 H3 GLY A 1 14.840 16.843 6.973 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.118 14.328 8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.779 14.731 7.466 1.00 0.00 H new ATOM 9 N CYS A 2 16.872 13.907 6.616 1.00 0.00 N ATOM 10 CA CYS A 2 17.701 13.265 5.567 1.00 0.00 C ATOM 11 C CYS A 2 17.580 11.708 5.552 1.00 0.00 C ATOM 12 O CYS A 2 18.385 10.989 6.154 1.00 0.00 O ATOM 13 CB CYS A 2 19.144 13.775 5.768 1.00 0.00 C ATOM 14 SG CYS A 2 19.234 15.570 5.640 1.00 0.00 S ATOM 0 H CYS A 2 17.372 14.080 7.488 1.00 0.00 H new ATOM 0 HA CYS A 2 17.344 13.545 4.576 1.00 0.00 H new ATOM 0 HB2 CYS A 2 19.509 13.460 6.745 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.798 13.323 5.022 1.00 0.00 H new ATOM 19 N CYS A 3 16.571 11.193 4.827 1.00 0.00 N ATOM 20 CA CYS A 3 16.419 9.739 4.565 1.00 0.00 C ATOM 21 C CYS A 3 17.035 9.354 3.182 1.00 0.00 C ATOM 22 O CYS A 3 18.254 9.173 3.114 1.00 0.00 O ATOM 23 CB CYS A 3 14.990 9.323 4.979 1.00 0.00 C ATOM 24 SG CYS A 3 13.587 9.955 4.024 1.00 0.00 S ATOM 0 H CYS A 3 15.838 11.764 4.406 1.00 0.00 H new ATOM 0 HA CYS A 3 17.026 9.083 5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.943 8.234 4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.846 9.625 6.016 1.00 0.00 H new ATOM 29 N SER A 4 16.285 9.332 2.071 1.00 0.00 N ATOM 30 CA SER A 4 16.890 9.443 0.703 1.00 0.00 C ATOM 31 C SER A 4 17.455 10.868 0.346 1.00 0.00 C ATOM 32 O SER A 4 17.410 11.795 1.161 1.00 0.00 O ATOM 33 CB SER A 4 15.860 8.879 -0.306 1.00 0.00 C ATOM 34 OG SER A 4 14.743 9.747 -0.505 1.00 0.00 O ATOM 0 H SER A 4 15.269 9.240 2.074 1.00 0.00 H new ATOM 0 HA SER A 4 17.800 8.844 0.660 1.00 0.00 H new ATOM 0 HB2 SER A 4 16.353 8.705 -1.262 1.00 0.00 H new ATOM 0 HB3 SER A 4 15.503 7.912 0.049 1.00 0.00 H new ATOM 0 HG SER A 4 14.126 9.344 -1.151 1.00 0.00 H new ATOM 40 N ASP A 5 18.040 11.042 -0.849 1.00 0.00 N ATOM 41 CA ASP A 5 18.703 12.317 -1.251 1.00 0.00 C ATOM 42 C ASP A 5 17.757 13.239 -2.093 1.00 0.00 C ATOM 43 O ASP A 5 17.350 14.306 -1.625 1.00 0.00 O ATOM 44 CB ASP A 5 20.045 11.936 -1.937 1.00 0.00 C ATOM 45 CG ASP A 5 21.126 12.997 -1.816 1.00 0.00 C ATOM 46 OD1 ASP A 5 22.028 12.947 -0.986 1.00 0.00 O ATOM 47 OD2 ASP A 5 20.981 14.007 -2.715 1.00 0.00 O ATOM 0 H ASP A 5 18.073 10.317 -1.566 1.00 0.00 H new ATOM 0 HA ASP A 5 18.929 12.940 -0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 5 20.412 11.007 -1.502 1.00 0.00 H new ATOM 0 HB3 ASP A 5 19.859 11.741 -2.993 1.00 0.00 H new ATOM 53 N ALA A 6 17.378 12.825 -3.317 1.00 0.00 N ATOM 54 CA ALA A 6 16.492 13.615 -4.209 1.00 0.00 C ATOM 55 C ALA A 6 15.031 13.851 -3.694 1.00 0.00 C ATOM 56 O ALA A 6 14.588 15.002 -3.632 1.00 0.00 O ATOM 57 CB ALA A 6 16.555 12.922 -5.585 1.00 0.00 C ATOM 0 H ALA A 6 17.674 11.936 -3.720 1.00 0.00 H new ATOM 0 HA ALA A 6 16.856 14.641 -4.255 1.00 0.00 H new ATOM 0 HB1 ALA A 6 15.921 13.457 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 6 17.583 12.924 -5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 6 16.206 11.894 -5.491 1.00 0.00 H new ATOM 63 N ARG A 7 14.305 12.791 -3.303 1.00 0.00 N ATOM 64 CA ARG A 7 12.906 12.902 -2.773 1.00 0.00 C ATOM 65 C ARG A 7 12.736 12.815 -1.208 1.00 0.00 C ATOM 66 O ARG A 7 11.628 12.562 -0.721 1.00 0.00 O ATOM 67 CB ARG A 7 12.028 11.861 -3.530 1.00 0.00 C ATOM 68 CG ARG A 7 11.974 11.914 -5.079 1.00 0.00 C ATOM 69 CD ARG A 7 11.540 13.265 -5.677 1.00 0.00 C ATOM 70 NE ARG A 7 11.519 13.155 -7.159 1.00 0.00 N ATOM 71 CZ ARG A 7 12.512 13.464 -7.986 1.00 0.00 C ATOM 72 NH1 ARG A 7 13.653 13.954 -7.613 1.00 0.00 N ATOM 73 NH2 ARG A 7 12.326 13.255 -9.238 1.00 0.00 N ATOM 0 H ARG A 7 14.654 11.833 -3.339 1.00 0.00 H new ATOM 0 HA ARG A 7 12.572 13.921 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.375 10.868 -3.246 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.007 11.960 -3.161 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.960 11.663 -5.469 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.287 11.143 -5.429 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.553 13.541 -5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.228 14.052 -5.368 1.00 0.00 H new ATOM 0 HE ARG A 7 10.658 12.808 -7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.835 14.127 -6.624 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.369 14.167 -8.308 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.441 12.866 -9.564 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.063 13.478 -9.907 1.00 0.00 H new ATOM 86 N CYS A 8 13.790 13.087 -0.416 1.00 0.00 N ATOM 87 CA CYS A 8 13.701 13.263 1.058 1.00 0.00 C ATOM 88 C CYS A 8 14.573 14.496 1.457 1.00 0.00 C ATOM 89 O CYS A 8 14.095 15.622 1.287 1.00 0.00 O ATOM 90 CB CYS A 8 14.007 11.896 1.700 1.00 0.00 C ATOM 91 SG CYS A 8 13.731 11.874 3.474 1.00 0.00 S ATOM 0 H CYS A 8 14.738 13.193 -0.778 1.00 0.00 H new ATOM 0 HA CYS A 8 12.715 13.524 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.384 11.134 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 8 15.044 11.629 1.496 1.00 0.00 H new ATOM 96 N ALA A 9 15.838 14.347 1.896 1.00 0.00 N ATOM 97 CA ALA A 9 16.786 15.489 2.024 1.00 0.00 C ATOM 98 C ALA A 9 18.290 15.064 2.055 1.00 0.00 C ATOM 99 O ALA A 9 18.672 13.961 2.456 1.00 0.00 O ATOM 100 CB ALA A 9 16.446 16.348 3.264 1.00 0.00 C ATOM 0 H ALA A 9 16.235 13.448 2.170 1.00 0.00 H new ATOM 0 HA ALA A 9 16.656 16.083 1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 9 17.151 17.176 3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 9 15.434 16.741 3.168 1.00 0.00 H new ATOM 0 HB3 ALA A 9 16.513 15.734 4.162 1.00 0.00 H new ATOM 106 N TRP A 10 19.149 16.012 1.674 1.00 0.00 N ATOM 107 CA TRP A 10 20.626 15.922 1.852 1.00 0.00 C ATOM 108 C TRP A 10 21.199 16.803 3.018 1.00 0.00 C ATOM 109 O TRP A 10 22.089 16.342 3.733 1.00 0.00 O ATOM 110 CB TRP A 10 21.298 16.137 0.469 1.00 0.00 C ATOM 111 CG TRP A 10 21.112 17.485 -0.249 1.00 0.00 C ATOM 112 CD1 TRP A 10 21.999 18.569 -0.172 1.00 0.00 C ATOM 113 CD2 TRP A 10 20.077 17.911 -1.064 1.00 0.00 C ATOM 114 NE1 TRP A 10 21.578 19.656 -0.967 1.00 0.00 N ATOM 115 CE2 TRP A 10 20.363 19.234 -1.482 1.00 0.00 C ATOM 116 CE3 TRP A 10 18.859 17.292 -1.433 1.00 0.00 C ATOM 117 CZ2 TRP A 10 19.434 19.942 -2.278 1.00 0.00 C ATOM 118 CZ3 TRP A 10 17.953 18.011 -2.216 1.00 0.00 C ATOM 119 CH2 TRP A 10 18.238 19.316 -2.636 1.00 0.00 C ATOM 0 H TRP A 10 18.850 16.879 1.227 1.00 0.00 H new ATOM 0 HA TRP A 10 20.880 14.922 2.204 1.00 0.00 H new ATOM 0 HB2 TRP A 10 22.369 15.976 0.595 1.00 0.00 H new ATOM 0 HB3 TRP A 10 20.935 15.356 -0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 10 22.899 18.571 0.426 1.00 0.00 H new ATOM 0 HE1 TRP A 10 22.056 20.543 -1.125 1.00 0.00 H new ATOM 0 HE3 TRP A 10 18.635 16.284 -1.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 19.645 20.950 -2.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 17.018 17.553 -2.502 1.00 0.00 H new ATOM 0 HH2 TRP A 10 17.522 19.847 -3.246 1.00 0.00 H new ATOM 130 N ARG A 11 20.704 18.035 3.257 1.00 0.00 N ATOM 131 CA ARG A 11 21.273 18.946 4.291 1.00 0.00 C ATOM 132 C ARG A 11 20.734 18.643 5.733 1.00 0.00 C ATOM 133 O ARG A 11 19.594 18.990 6.061 1.00 0.00 O ATOM 134 CB ARG A 11 20.969 20.421 3.905 1.00 0.00 C ATOM 135 CG ARG A 11 21.509 20.935 2.550 1.00 0.00 C ATOM 136 CD ARG A 11 21.229 22.435 2.396 1.00 0.00 C ATOM 137 NE ARG A 11 21.704 22.978 1.095 1.00 0.00 N ATOM 138 CZ ARG A 11 20.989 23.067 -0.023 1.00 0.00 C ATOM 139 NH1 ARG A 11 19.763 22.661 -0.139 1.00 0.00 N ATOM 140 NH2 ARG A 11 21.553 23.591 -1.052 1.00 0.00 N ATOM 0 H ARG A 11 19.911 18.429 2.751 1.00 0.00 H new ATOM 0 HA ARG A 11 22.349 18.777 4.318 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.887 20.552 3.906 1.00 0.00 H new ATOM 0 HB3 ARG A 11 21.369 21.062 4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 11 22.581 20.750 2.485 1.00 0.00 H new ATOM 0 HG3 ARG A 11 21.041 20.386 1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.157 22.612 2.489 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.713 22.976 3.209 1.00 0.00 H new ATOM 0 HE ARG A 11 22.667 23.313 1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 11 19.287 22.242 0.660 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.275 22.761 -1.029 1.00 0.00 H new ATOM 0 HH21 ARG A 11 22.516 23.921 -0.993 1.00 0.00 H new ATOM 0 HH22 ARG A 11 21.037 23.677 -1.928 1.00 0.00 H new ATOM 153 N CYS A 12 21.546 18.017 6.600 1.00 0.00 N ATOM 154 CA CYS A 12 21.226 17.863 8.047 1.00 0.00 C ATOM 155 C CYS A 12 22.513 18.061 8.910 1.00 0.00 C ATOM 156 O CYS A 12 23.451 17.264 8.909 1.00 0.00 O ATOM 157 CB CYS A 12 20.567 16.489 8.293 1.00 0.00 C ATOM 158 SG CYS A 12 18.975 16.370 7.454 1.00 0.00 S ATOM 0 H CYS A 12 22.438 17.603 6.331 1.00 0.00 H new ATOM 0 HA CYS A 12 20.514 18.631 8.349 1.00 0.00 H new ATOM 0 HB2 CYS A 12 21.228 15.697 7.939 1.00 0.00 H new ATOM 0 HB3 CYS A 12 20.429 16.335 9.363 1.00 0.00 H new HETATM 163 N NH2 A 13 22.627 19.129 9.675 1.00 0.00 N TER 166 NH2 A 13