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= 0.0203 USER MOD Single : A 4 ASN : amide:sc=-0.00845 X(o=-0.0085,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.342 X(o=-0.34,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.351 2.370 -1.675 1.00 13.51 N ATOM 21 CA CYS A 2 2.125 3.620 -2.389 1.00 21.12 C ATOM 22 C CYS A 2 3.100 3.766 -3.554 1.00 62.32 C ATOM 23 O CYS A 2 4.309 3.882 -3.355 1.00 1.20 O ATOM 24 CB CYS A 2 2.270 4.809 -1.437 1.00 22.33 C ATOM 25 SG CYS A 2 1.787 6.408 -2.164 1.00 31.11 S ATOM 0 HA CYS A 2 1.110 3.603 -2.787 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.662 4.627 -0.551 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.307 4.871 -1.106 1.00 22.33 H new ATOM 30 N CYS A 3 2.566 3.757 -4.771 1.00 74.24 N ATOM 31 CA CYS A 3 3.387 3.888 -5.968 1.00 62.44 C ATOM 32 C CYS A 3 3.132 5.225 -6.659 1.00 75.43 C ATOM 33 O CYS A 3 3.211 5.328 -7.882 1.00 43.11 O ATOM 34 CB CYS A 3 3.099 2.739 -6.936 1.00 42.32 C ATOM 35 SG CYS A 3 1.341 2.557 -7.374 1.00 25.22 S ATOM 0 H CYS A 3 1.567 3.660 -4.954 1.00 74.24 H new ATOM 0 HA CYS A 3 4.434 3.848 -5.667 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.675 2.894 -7.848 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.450 1.808 -6.492 1.00 42.32 H new ATOM 0 HG CYS A 3 1.200 1.561 -8.198 1.00 25.22 H new ATOM 40 N ASN A 4 2.826 6.247 -5.865 1.00 45.11 N ATOM 41 CA ASN A 4 2.561 7.576 -6.400 1.00 62.00 C ATOM 42 C ASN A 4 3.856 8.363 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.889 8.040 -5.985 1.00 42.42 O ATOM 44 CB ASN A 4 1.606 8.338 -5.476 1.00 1.22 C ATOM 45 CG ASN A 4 0.151 8.116 -5.839 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.566 9.059 -6.179 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.292 6.867 -5.768 1.00 5.23 N ATOM 0 H ASN A 4 2.756 6.179 -4.850 1.00 45.11 H new ATOM 0 HA ASN A 4 2.096 7.460 -7.379 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.773 8.023 -4.446 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.831 9.403 -5.524 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.263 6.656 -6.000 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.338 6.118 -5.481 1.00 5.23 H new ATOM 54 N PRO A 5 3.801 9.422 -7.393 1.00 42.30 N ATOM 55 CA PRO A 5 4.961 10.277 -7.661 1.00 2.01 C ATOM 56 C PRO A 5 5.355 11.116 -6.449 1.00 61.25 C ATOM 57 O PRO A 5 6.530 11.425 -6.252 1.00 43.04 O ATOM 58 CB PRO A 5 4.481 11.178 -8.801 1.00 63.32 C ATOM 59 CG PRO A 5 2.999 11.214 -8.659 1.00 4.15 C ATOM 60 CD PRO A 5 2.603 9.865 -8.125 1.00 44.44 C ATOM 0 HA PRO A 5 5.849 9.694 -7.905 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.910 12.177 -8.723 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.776 10.779 -9.772 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.691 12.009 -7.980 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.519 11.411 -9.618 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.734 9.931 -7.470 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.345 9.175 -8.928 1.00 44.44 H new ATOM 68 N ALA A 6 4.365 11.478 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.610 12.279 -4.446 1.00 74.14 C ATOM 70 C ALA A 6 5.150 11.418 -3.309 1.00 31.40 C ATOM 71 O ALA A 6 5.941 11.881 -2.488 1.00 54.31 O ATOM 72 CB ALA A 6 3.334 12.986 -4.014 1.00 60.01 C ATOM 0 H ALA A 6 3.387 11.230 -5.789 1.00 74.14 H new ATOM 0 HA ALA A 6 5.363 13.028 -4.689 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.531 13.580 -3.122 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.990 13.639 -4.816 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.565 12.246 -3.794 1.00 60.01 H new ATOM 78 N CYS A 7 4.717 10.162 -3.268 1.00 72.21 N ATOM 79 CA CYS A 7 5.156 9.236 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.650 8.952 -2.352 1.00 45.43 C ATOM 81 O CYS A 7 7.327 8.699 -1.357 1.00 34.30 O ATOM 82 CB CYS A 7 4.369 7.928 -2.320 1.00 12.42 C ATOM 83 SG CYS A 7 2.973 7.819 -1.156 1.00 64.43 S ATOM 0 H CYS A 7 4.063 9.762 -3.941 1.00 72.21 H new ATOM 0 HA CYS A 7 4.970 9.699 -1.261 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.991 7.813 -3.336 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.047 7.095 -2.136 1.00 12.42 H new ATOM 88 N GLY A 8 7.159 8.998 -3.580 1.00 13.31 N ATOM 89 CA GLY A 8 8.568 8.744 -3.809 1.00 65.02 C ATOM 90 C GLY A 8 8.856 8.310 -5.233 1.00 43.52 C ATOM 91 O GLY A 8 8.014 8.432 -6.123 1.00 15.23 O ATOM 0 H GLY A 8 6.619 9.207 -4.420 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.137 9.646 -3.585 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.911 7.972 -3.121 1.00 65.02 H new ATOM 95 N PRO A 9 10.072 7.793 -5.465 1.00 54.12 N ATOM 96 CA PRO A 9 10.496 7.331 -6.789 1.00 64.34 C ATOM 97 C PRO A 9 9.767 6.064 -7.223 1.00 13.24 C ATOM 98 O PRO A 9 8.821 5.626 -6.568 1.00 40.04 O ATOM 99 CB PRO A 9 11.990 7.051 -6.606 1.00 55.01 C ATOM 100 CG PRO A 9 12.146 6.766 -5.151 1.00 74.23 C ATOM 101 CD PRO A 9 11.125 7.619 -4.450 1.00 42.12 C ATOM 0 HA PRO A 9 10.277 8.065 -7.565 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.311 6.204 -7.212 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.593 7.907 -6.909 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.982 5.709 -4.941 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.154 7.006 -4.812 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.742 7.132 -3.553 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.545 8.575 -4.139 1.00 42.12 H new ATOM 109 N ASN A 10 10.212 5.480 -8.330 1.00 41.13 N ATOM 110 CA ASN A 10 9.601 4.263 -8.850 1.00 74.12 C ATOM 111 C ASN A 10 9.512 3.192 -7.767 1.00 52.11 C ATOM 112 O ASN A 10 10.505 2.871 -7.113 1.00 61.40 O ATOM 113 CB ASN A 10 10.404 3.733 -10.042 1.00 44.45 C ATOM 114 CG ASN A 10 11.729 3.127 -9.622 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.697 3.843 -9.363 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.778 1.802 -9.554 1.00 25.43 N ATOM 0 H ASN A 10 10.994 5.830 -8.884 1.00 41.13 H new ATOM 0 HA ASN A 10 8.591 4.506 -9.179 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.815 2.982 -10.569 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.586 4.546 -10.745 1.00 44.45 H new ATOM 0 HD21 ASN A 10 12.643 1.337 -9.278 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.951 1.249 -9.778 1.00 25.43 H new