USER MOD reduce.3.24.130724 H: found=0, std=0, add=46, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 46 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 3 CYS SG : rot 180:sc= 0.0366 USER MOD Single : A 4 ASN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0324 K(o=-0.032,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.657 2.449 -1.595 1.00 13.51 N ATOM 21 CA CYS A 2 2.348 3.669 -2.329 1.00 21.12 C ATOM 22 C CYS A 2 3.279 3.833 -3.528 1.00 62.32 C ATOM 23 O CYS A 2 4.486 4.015 -3.370 1.00 1.20 O ATOM 24 CB CYS A 2 2.464 4.886 -1.410 1.00 22.33 C ATOM 25 SG CYS A 2 1.722 6.405 -2.090 1.00 31.11 S ATOM 0 HA CYS A 2 1.324 3.594 -2.694 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.986 4.656 -0.458 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.518 5.071 -1.201 1.00 22.33 H new ATOM 30 N CYS A 3 2.708 3.769 -4.726 1.00 74.24 N ATOM 31 CA CYS A 3 3.483 3.910 -5.952 1.00 62.44 C ATOM 32 C CYS A 3 3.188 5.243 -6.633 1.00 75.43 C ATOM 33 O CYS A 3 3.223 5.347 -7.858 1.00 43.11 O ATOM 34 CB CYS A 3 3.177 2.756 -6.910 1.00 42.32 C ATOM 35 SG CYS A 3 1.408 2.566 -7.301 1.00 25.22 S ATOM 0 H CYS A 3 1.710 3.620 -4.874 1.00 74.24 H new ATOM 0 HA CYS A 3 4.540 3.884 -5.688 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.729 2.911 -7.837 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.544 1.827 -6.473 1.00 42.32 H new ATOM 0 HG CYS A 3 1.249 1.568 -8.118 1.00 25.22 H new ATOM 40 N ASN A 4 2.897 6.260 -5.828 1.00 45.11 N ATOM 41 CA ASN A 4 2.595 7.587 -6.352 1.00 62.00 C ATOM 42 C ASN A 4 3.874 8.390 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.933 8.078 -6.024 1.00 42.42 O ATOM 44 CB ASN A 4 1.665 8.337 -5.397 1.00 1.22 C ATOM 45 CG ASN A 4 0.201 8.109 -5.719 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.558 9.059 -5.912 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.203 6.846 -5.777 1.00 5.23 N ATOM 0 H ASN A 4 2.864 6.190 -4.811 1.00 45.11 H new ATOM 0 HA ASN A 4 2.095 7.465 -7.313 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.864 8.017 -4.374 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.883 9.404 -5.445 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.177 6.631 -5.989 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.461 6.090 -5.610 1.00 5.23 H new ATOM 54 N PRO A 5 3.776 9.451 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.915 10.322 -7.691 1.00 2.01 C ATOM 56 C PRO A 5 5.343 11.160 -6.491 1.00 61.25 C ATOM 57 O PRO A 5 6.518 11.490 -6.340 1.00 43.04 O ATOM 58 CB PRO A 5 4.382 11.222 -8.808 1.00 63.32 C ATOM 59 CG PRO A 5 2.906 11.238 -8.611 1.00 4.15 C ATOM 60 CD PRO A 5 2.545 9.882 -8.069 1.00 44.44 C ATOM 0 HA PRO A 5 5.801 9.752 -7.970 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.801 12.226 -8.741 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.646 10.831 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.614 12.026 -7.917 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.389 11.433 -9.551 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.700 9.935 -7.382 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.265 9.192 -8.865 1.00 44.44 H new ATOM 68 N ALA A 6 4.381 11.500 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.660 12.298 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.173 11.425 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.985 11.864 -2.496 1.00 54.31 O ATOM 72 CB ALA A 6 3.412 13.054 -4.019 1.00 60.01 C ATOM 0 H ALA A 6 3.402 11.236 -5.751 1.00 74.14 H new ATOM 0 HA ALA A 6 5.439 13.018 -4.703 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.635 13.646 -3.131 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.089 13.715 -4.824 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.617 12.344 -3.792 1.00 60.01 H new ATOM 78 N CYS A 7 4.696 10.186 -3.261 1.00 72.21 N ATOM 79 CA CYS A 7 5.106 9.250 -2.221 1.00 63.12 C ATOM 80 C CYS A 7 6.589 8.913 -2.346 1.00 45.43 C ATOM 81 O CYS A 7 7.261 8.641 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.271 7.971 -2.299 1.00 12.42 C ATOM 83 SG CYS A 7 2.818 7.962 -1.201 1.00 64.43 S ATOM 0 H CYS A 7 4.024 9.807 -3.928 1.00 72.21 H new ATOM 0 HA CYS A 7 4.941 9.725 -1.254 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.937 7.830 -3.327 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.906 7.120 -2.051 1.00 12.42 H new ATOM 88 N GLY A 8 7.092 8.931 -3.577 1.00 13.31 N ATOM 89 CA GLY A 8 8.492 8.626 -3.811 1.00 65.02 C ATOM 90 C GLY A 8 8.762 8.208 -5.242 1.00 43.52 C ATOM 91 O GLY A 8 7.938 8.407 -6.136 1.00 15.23 O ATOM 0 H GLY A 8 6.555 9.151 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.096 9.501 -3.571 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.804 7.828 -3.137 1.00 65.02 H new ATOM 95 N PRO A 9 9.943 7.615 -5.477 1.00 54.12 N ATOM 96 CA PRO A 9 10.347 7.157 -6.809 1.00 64.34 C ATOM 97 C PRO A 9 9.538 5.953 -7.278 1.00 13.24 C ATOM 98 O PRO A 9 8.551 5.573 -6.650 1.00 40.04 O ATOM 99 CB PRO A 9 11.817 6.773 -6.620 1.00 55.01 C ATOM 100 CG PRO A 9 11.940 6.443 -5.173 1.00 74.23 C ATOM 101 CD PRO A 9 10.972 7.346 -4.459 1.00 42.12 C ATOM 0 HA PRO A 9 10.186 7.921 -7.570 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.087 5.921 -7.244 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.479 7.594 -6.896 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.703 5.395 -4.990 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.959 6.606 -4.821 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.549 6.865 -3.577 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.453 8.264 -4.121 1.00 42.12 H new ATOM 109 N ASN A 10 9.963 5.355 -8.387 1.00 41.13 N ATOM 110 CA ASN A 10 9.277 4.193 -8.941 1.00 74.12 C ATOM 111 C ASN A 10 9.086 3.117 -7.877 1.00 52.11 C ATOM 112 O ASN A 10 10.012 2.789 -7.135 1.00 61.40 O ATOM 113 CB ASN A 10 10.067 3.624 -10.121 1.00 44.45 C ATOM 114 CG ASN A 10 9.966 4.495 -11.358 1.00 2.14 C ATOM 115 OD1 ASN A 10 9.001 5.242 -11.529 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.964 4.405 -12.229 1.00 25.43 N ATOM 0 H ASN A 10 10.779 5.656 -8.919 1.00 41.13 H new ATOM 0 HA ASN A 10 8.295 4.513 -9.290 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.114 3.520 -9.837 1.00 44.45 H new ATOM 0 HB3 ASN A 10 9.699 2.624 -10.353 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.951 4.968 -13.080 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.744 3.773 -12.048 1.00 25.43 H new