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= 0.0378 USER MOD Single : A 4 ASN : amide:sc= -0.105 X(o=-0.11,f=0) USER MOD Single : A 10 ASN : amide:sc=-0.00746 K(o=-0.0075,f=-0.63) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.634 2.445 -1.597 1.00 13.51 N ATOM 21 CA CYS A 2 2.331 3.667 -2.331 1.00 21.12 C ATOM 22 C CYS A 2 3.265 3.830 -3.527 1.00 62.32 C ATOM 23 O CYS A 2 4.473 4.007 -3.365 1.00 1.20 O ATOM 24 CB CYS A 2 2.447 4.882 -1.410 1.00 22.33 C ATOM 25 SG CYS A 2 1.723 6.407 -2.094 1.00 31.11 S ATOM 0 HA CYS A 2 1.308 3.595 -2.699 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.958 4.654 -0.463 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.500 5.059 -1.191 1.00 22.33 H new ATOM 30 N CYS A 3 2.698 3.768 -4.727 1.00 74.24 N ATOM 31 CA CYS A 3 3.479 3.909 -5.950 1.00 62.44 C ATOM 32 C CYS A 3 3.186 5.242 -6.632 1.00 75.43 C ATOM 33 O CYS A 3 3.224 5.345 -7.858 1.00 43.11 O ATOM 34 CB CYS A 3 3.175 2.755 -6.908 1.00 42.32 C ATOM 35 SG CYS A 3 1.408 2.562 -7.304 1.00 25.22 S ATOM 0 H CYS A 3 1.700 3.621 -4.879 1.00 74.24 H new ATOM 0 HA CYS A 3 4.535 3.883 -5.683 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.729 2.910 -7.834 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.541 1.827 -6.469 1.00 42.32 H new ATOM 0 HG CYS A 3 1.253 1.563 -8.121 1.00 25.22 H new ATOM 40 N ASN A 4 2.894 6.260 -5.830 1.00 45.11 N ATOM 41 CA ASN A 4 2.594 7.587 -6.356 1.00 62.00 C ATOM 42 C ASN A 4 3.873 8.389 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.931 8.076 -6.021 1.00 42.42 O ATOM 44 CB ASN A 4 1.661 8.337 -5.403 1.00 1.22 C ATOM 45 CG ASN A 4 0.197 8.111 -5.728 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.565 9.061 -5.906 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.202 6.847 -5.808 1.00 5.23 N ATOM 0 H ASN A 4 2.859 6.192 -4.813 1.00 45.11 H new ATOM 0 HA ASN A 4 2.098 7.466 -7.319 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.857 8.016 -4.380 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.880 9.404 -5.450 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.175 6.632 -6.025 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.465 6.091 -5.653 1.00 5.23 H new ATOM 54 N PRO A 5 3.778 9.449 -7.385 1.00 42.30 N ATOM 55 CA PRO A 5 4.918 10.320 -7.689 1.00 2.01 C ATOM 56 C PRO A 5 5.344 11.158 -6.489 1.00 61.25 C ATOM 57 O PRO A 5 6.520 11.488 -6.337 1.00 43.04 O ATOM 58 CB PRO A 5 4.388 11.219 -8.810 1.00 63.32 C ATOM 59 CG PRO A 5 2.911 11.237 -8.615 1.00 4.15 C ATOM 60 CD PRO A 5 2.550 9.881 -8.073 1.00 44.44 C ATOM 0 HA PRO A 5 5.805 9.750 -7.965 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.808 12.223 -8.745 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.653 10.826 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.618 12.025 -7.922 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.395 11.432 -9.555 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.704 9.935 -7.388 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.272 9.191 -8.870 1.00 44.44 H new ATOM 68 N ALA A 6 4.380 11.499 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.658 12.297 -4.451 1.00 74.14 C ATOM 70 C ALA A 6 5.172 11.424 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.982 11.865 -2.496 1.00 54.31 O ATOM 72 CB ALA A 6 3.408 13.049 -4.018 1.00 60.01 C ATOM 0 H ALA A 6 3.401 11.236 -5.753 1.00 74.14 H new ATOM 0 HA ALA A 6 5.436 13.018 -4.701 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.629 13.641 -3.130 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.084 13.709 -4.822 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.615 12.336 -3.791 1.00 60.01 H new ATOM 78 N CYS A 7 4.697 10.184 -3.261 1.00 72.21 N ATOM 79 CA CYS A 7 5.108 9.249 -2.220 1.00 63.12 C ATOM 80 C CYS A 7 6.591 8.913 -2.346 1.00 45.43 C ATOM 81 O CYS A 7 7.264 8.643 -1.353 1.00 34.30 O ATOM 82 CB CYS A 7 4.276 7.968 -2.299 1.00 12.42 C ATOM 83 SG CYS A 7 2.825 7.955 -1.198 1.00 64.43 S ATOM 0 H CYS A 7 4.027 9.803 -3.929 1.00 72.21 H new ATOM 0 HA CYS A 7 4.941 9.724 -1.253 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.940 7.828 -3.327 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.913 7.118 -2.053 1.00 12.42 H new ATOM 88 N GLY A 8 7.095 8.934 -3.577 1.00 13.31 N ATOM 89 CA GLY A 8 8.494 8.630 -3.811 1.00 65.02 C ATOM 90 C GLY A 8 8.766 8.214 -5.244 1.00 43.52 C ATOM 91 O GLY A 8 7.943 8.414 -6.137 1.00 15.23 O ATOM 0 H GLY A 8 6.559 9.156 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.098 9.505 -3.569 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.806 7.831 -3.139 1.00 65.02 H new ATOM 95 N PRO A 9 9.947 7.623 -5.478 1.00 54.12 N ATOM 96 CA PRO A 9 10.353 7.167 -6.811 1.00 64.34 C ATOM 97 C PRO A 9 9.545 5.964 -7.283 1.00 13.24 C ATOM 98 O PRO A 9 8.558 5.582 -6.655 1.00 40.04 O ATOM 99 CB PRO A 9 11.823 6.784 -6.623 1.00 55.01 C ATOM 100 CG PRO A 9 11.945 6.452 -5.175 1.00 74.23 C ATOM 101 CD PRO A 9 10.977 7.352 -4.460 1.00 42.12 C ATOM 0 HA PRO A 9 10.192 7.933 -7.570 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.094 5.933 -7.249 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.485 7.605 -6.898 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.709 5.403 -4.994 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.963 6.615 -4.822 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.554 6.868 -3.579 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.457 8.270 -4.120 1.00 42.12 H new ATOM 109 N ASN A 10 9.971 5.369 -8.393 1.00 41.13 N ATOM 110 CA ASN A 10 9.286 4.208 -8.949 1.00 74.12 C ATOM 111 C ASN A 10 9.095 3.128 -7.887 1.00 52.11 C ATOM 112 O ASN A 10 10.010 2.830 -7.120 1.00 61.40 O ATOM 113 CB ASN A 10 10.075 3.641 -10.132 1.00 44.45 C ATOM 114 CG ASN A 10 11.485 3.239 -9.745 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.375 4.082 -9.632 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.695 1.944 -9.541 1.00 25.43 N ATOM 0 H ASN A 10 10.787 5.672 -8.925 1.00 41.13 H new ATOM 0 HA ASN A 10 8.304 4.530 -9.296 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.550 2.774 -10.534 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.117 4.385 -10.927 1.00 44.45 H new ATOM 0 HD21 ASN A 10 12.624 1.613 -9.279 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.928 1.280 -9.646 1.00 25.43 H new