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= 0.00519 USER MOD Single : A 4 ASN : amide:sc= -0.0341 X(o=-0.034,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.369 2.374 -1.670 1.00 13.51 N ATOM 21 CA CYS A 2 2.138 3.623 -2.386 1.00 21.12 C ATOM 22 C CYS A 2 3.110 3.769 -3.553 1.00 62.32 C ATOM 23 O CYS A 2 4.320 3.890 -3.356 1.00 1.20 O ATOM 24 CB CYS A 2 2.282 4.813 -1.435 1.00 22.33 C ATOM 25 SG CYS A 2 1.783 6.408 -2.161 1.00 31.11 S ATOM 0 HA CYS A 2 1.123 3.604 -2.783 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.682 4.628 -0.544 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.320 4.882 -1.111 1.00 22.33 H new ATOM 30 N CYS A 3 2.574 3.758 -4.768 1.00 74.24 N ATOM 31 CA CYS A 3 3.391 3.889 -5.967 1.00 62.44 C ATOM 32 C CYS A 3 3.135 5.226 -6.657 1.00 75.43 C ATOM 33 O CYS A 3 3.212 5.328 -7.881 1.00 43.11 O ATOM 34 CB CYS A 3 3.103 2.740 -6.935 1.00 42.32 C ATOM 35 SG CYS A 3 1.378 2.672 -7.516 1.00 25.22 S ATOM 0 H CYS A 3 1.575 3.659 -4.948 1.00 74.24 H new ATOM 0 HA CYS A 3 4.438 3.849 -5.668 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.762 2.832 -7.798 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.348 1.797 -6.446 1.00 42.32 H new ATOM 0 HG CYS A 3 1.234 1.669 -8.331 1.00 25.22 H new ATOM 40 N ASN A 4 2.831 6.247 -5.863 1.00 45.11 N ATOM 41 CA ASN A 4 2.562 7.577 -6.397 1.00 62.00 C ATOM 42 C ASN A 4 3.858 8.364 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.892 8.042 -5.987 1.00 42.42 O ATOM 44 CB ASN A 4 1.610 8.338 -5.473 1.00 1.22 C ATOM 45 CG ASN A 4 0.154 8.115 -5.832 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.576 9.062 -6.129 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.276 6.859 -5.808 1.00 5.23 N ATOM 0 H ASN A 4 2.765 6.179 -4.847 1.00 45.11 H new ATOM 0 HA ASN A 4 2.093 7.462 -7.374 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.780 8.024 -4.443 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.834 9.403 -5.523 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.246 6.648 -6.041 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.364 6.106 -5.556 1.00 5.23 H new ATOM 54 N PRO A 5 3.800 9.423 -7.393 1.00 42.30 N ATOM 55 CA PRO A 5 4.958 10.279 -7.662 1.00 2.01 C ATOM 56 C PRO A 5 5.355 11.118 -6.451 1.00 61.25 C ATOM 57 O PRO A 5 6.529 11.428 -6.257 1.00 43.04 O ATOM 58 CB PRO A 5 4.476 11.181 -8.802 1.00 63.32 C ATOM 59 CG PRO A 5 2.994 11.215 -8.657 1.00 4.15 C ATOM 60 CD PRO A 5 2.600 9.866 -8.122 1.00 44.44 C ATOM 0 HA PRO A 5 5.846 9.696 -7.907 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.904 12.180 -8.724 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.770 10.783 -9.773 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.686 12.010 -7.977 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.512 11.411 -9.615 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.733 9.932 -7.465 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.340 9.176 -8.925 1.00 44.44 H new ATOM 68 N ALA A 6 4.367 11.480 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.612 12.280 -4.446 1.00 74.14 C ATOM 70 C ALA A 6 5.151 11.419 -3.309 1.00 31.40 C ATOM 71 O ALA A 6 5.944 11.881 -2.489 1.00 54.31 O ATOM 72 CB ALA A 6 3.337 12.989 -4.015 1.00 60.01 C ATOM 0 H ALA A 6 3.389 11.232 -5.788 1.00 74.14 H new ATOM 0 HA ALA A 6 5.366 13.028 -4.689 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.535 13.583 -3.122 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.995 13.643 -4.817 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.566 12.250 -3.796 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.164 -3.266 1.00 72.21 N ATOM 79 CA CYS A 7 5.153 9.237 -2.229 1.00 63.12 C ATOM 80 C CYS A 7 6.647 8.950 -2.352 1.00 45.43 C ATOM 81 O CYS A 7 7.324 8.697 -1.356 1.00 34.30 O ATOM 82 CB CYS A 7 4.363 7.930 -2.318 1.00 12.42 C ATOM 83 SG CYS A 7 2.963 7.827 -1.157 1.00 64.43 S ATOM 0 H CYS A 7 4.059 9.766 -3.938 1.00 72.21 H new ATOM 0 HA CYS A 7 4.968 9.701 -1.260 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.987 7.813 -3.335 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.039 7.096 -2.130 1.00 12.42 H new ATOM 88 N GLY A 8 7.154 8.994 -3.580 1.00 13.31 N ATOM 89 CA GLY A 8 8.563 8.737 -3.809 1.00 65.02 C ATOM 90 C GLY A 8 8.850 8.301 -5.233 1.00 43.52 C ATOM 91 O GLY A 8 8.012 8.435 -6.125 1.00 15.23 O ATOM 0 H GLY A 8 6.614 9.203 -4.420 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.134 9.638 -3.586 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.905 7.965 -3.120 1.00 65.02 H new ATOM 95 N PRO A 9 10.058 7.765 -5.461 1.00 54.12 N ATOM 96 CA PRO A 9 10.479 7.298 -6.785 1.00 64.34 C ATOM 97 C PRO A 9 9.733 6.043 -7.221 1.00 13.24 C ATOM 98 O PRO A 9 8.854 5.555 -6.513 1.00 40.04 O ATOM 99 CB PRO A 9 11.969 6.997 -6.597 1.00 55.01 C ATOM 100 CG PRO A 9 12.116 6.707 -5.142 1.00 74.23 C ATOM 101 CD PRO A 9 11.105 7.575 -4.444 1.00 42.12 C ATOM 0 HA PRO A 9 10.273 8.034 -7.562 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.281 6.147 -7.204 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.585 7.845 -6.896 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.935 5.652 -4.934 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.126 6.931 -4.799 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.712 7.094 -3.548 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.539 8.525 -4.131 1.00 42.12 H new ATOM 109 N ASN A 10 10.090 5.524 -8.393 1.00 41.13 N ATOM 110 CA ASN A 10 9.453 4.324 -8.923 1.00 74.12 C ATOM 111 C ASN A 10 9.471 3.199 -7.895 1.00 52.11 C ATOM 112 O ASN A 10 10.536 2.750 -7.468 1.00 61.40 O ATOM 113 CB ASN A 10 10.157 3.872 -10.204 1.00 44.45 C ATOM 114 CG ASN A 10 9.577 4.524 -11.444 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.679 3.977 -12.083 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.091 5.699 -11.790 1.00 25.43 N ATOM 0 H ASN A 10 10.816 5.916 -8.992 1.00 41.13 H new ATOM 0 HA ASN A 10 8.415 4.565 -9.152 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.219 4.109 -10.135 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.078 2.789 -10.296 1.00 44.45 H new ATOM 0 HD21 ASN A 10 9.742 6.185 -12.616 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.835 6.115 -11.230 1.00 25.43 H new