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= 0.00261 USER MOD Single : A 4 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0525 K(o=-0.053,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 2 2.323 2.373 -1.674 1.00 13.51 N ATOM 21 CA CYS A 2 2.103 3.624 -2.389 1.00 21.12 C ATOM 22 C CYS A 2 3.081 3.765 -3.552 1.00 62.32 C ATOM 23 O CYS A 2 4.291 3.877 -3.351 1.00 1.20 O ATOM 24 CB CYS A 2 2.251 4.812 -1.437 1.00 22.33 C ATOM 25 SG CYS A 2 1.784 6.414 -2.169 1.00 31.11 S ATOM 0 HA CYS A 2 1.089 3.612 -2.789 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.637 4.635 -0.554 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.286 4.867 -1.099 1.00 22.33 H new ATOM 30 N CYS A 3 2.549 3.758 -4.770 1.00 74.24 N ATOM 31 CA CYS A 3 3.373 3.885 -5.966 1.00 62.44 C ATOM 32 C CYS A 3 3.124 5.222 -6.659 1.00 75.43 C ATOM 33 O CYS A 3 3.207 5.324 -7.882 1.00 43.11 O ATOM 34 CB CYS A 3 3.084 2.735 -6.933 1.00 42.32 C ATOM 35 SG CYS A 3 1.371 2.695 -7.551 1.00 25.22 S ATOM 0 H CYS A 3 1.550 3.666 -4.954 1.00 74.24 H new ATOM 0 HA CYS A 3 4.419 3.843 -5.663 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.763 2.809 -7.782 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.301 1.791 -6.433 1.00 42.32 H new ATOM 0 HG CYS A 3 1.226 1.690 -8.362 1.00 25.22 H new ATOM 40 N ASN A 4 2.818 6.245 -5.867 1.00 45.11 N ATOM 41 CA ASN A 4 2.557 7.575 -6.403 1.00 62.00 C ATOM 42 C ASN A 4 3.855 8.359 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.886 8.034 -5.982 1.00 42.42 O ATOM 44 CB ASN A 4 1.602 8.340 -5.484 1.00 1.22 C ATOM 45 CG ASN A 4 0.147 8.120 -5.850 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.599 9.073 -6.076 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.263 6.859 -5.911 1.00 5.23 N ATOM 0 H ASN A 4 2.745 6.178 -4.852 1.00 45.11 H new ATOM 0 HA ASN A 4 2.094 7.459 -7.383 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.766 8.027 -4.453 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.829 9.405 -5.534 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.231 6.649 -6.153 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.390 6.100 -5.716 1.00 5.23 H new ATOM 54 N PRO A 5 3.806 9.416 -7.395 1.00 42.30 N ATOM 55 CA PRO A 5 4.969 10.269 -7.659 1.00 2.01 C ATOM 56 C PRO A 5 5.360 11.107 -6.447 1.00 61.25 C ATOM 57 O PRO A 5 6.535 11.414 -6.246 1.00 43.04 O ATOM 58 CB PRO A 5 4.495 11.170 -8.802 1.00 63.32 C ATOM 59 CG PRO A 5 3.012 11.209 -8.665 1.00 4.15 C ATOM 60 CD PRO A 5 2.611 9.861 -8.131 1.00 44.44 C ATOM 0 HA PRO A 5 5.857 9.685 -7.899 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.926 12.168 -8.724 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.792 10.769 -9.771 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.703 12.005 -7.987 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.536 11.406 -9.626 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.740 9.930 -7.479 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.354 9.171 -8.934 1.00 44.44 H new ATOM 68 N ALA A 6 4.369 11.474 -5.642 1.00 74.14 N ATOM 69 CA ALA A 6 4.610 12.275 -4.448 1.00 74.14 C ATOM 70 C ALA A 6 5.150 11.415 -3.311 1.00 31.40 C ATOM 71 O ALA A 6 5.941 11.880 -2.489 1.00 54.31 O ATOM 72 CB ALA A 6 3.333 12.981 -4.018 1.00 60.01 C ATOM 0 H ALA A 6 3.391 11.229 -5.795 1.00 74.14 H new ATOM 0 HA ALA A 6 5.362 13.026 -4.690 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.529 13.575 -3.125 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.990 13.634 -4.821 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.564 12.240 -3.800 1.00 60.01 H new ATOM 78 N CYS A 7 4.718 10.159 -3.268 1.00 72.21 N ATOM 79 CA CYS A 7 5.157 9.234 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.652 8.951 -2.350 1.00 45.43 C ATOM 81 O CYS A 7 7.329 8.699 -1.354 1.00 34.30 O ATOM 82 CB CYS A 7 4.371 7.925 -2.319 1.00 12.42 C ATOM 83 SG CYS A 7 2.973 7.817 -1.155 1.00 64.43 S ATOM 0 H CYS A 7 4.064 9.758 -3.940 1.00 72.21 H new ATOM 0 HA CYS A 7 4.969 9.698 -1.262 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.994 7.808 -3.335 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.050 7.093 -2.133 1.00 12.42 H new ATOM 88 N GLY A 8 7.160 8.996 -3.578 1.00 13.31 N ATOM 89 CA GLY A 8 8.571 8.743 -3.806 1.00 65.02 C ATOM 90 C GLY A 8 8.863 8.334 -5.237 1.00 43.52 C ATOM 91 O GLY A 8 8.030 8.487 -6.131 1.00 15.23 O ATOM 0 H GLY A 8 6.620 9.203 -4.418 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.142 9.640 -3.564 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.910 7.958 -3.130 1.00 65.02 H new ATOM 95 N PRO A 9 10.072 7.802 -5.470 1.00 54.12 N ATOM 96 CA PRO A 9 10.499 7.361 -6.800 1.00 64.34 C ATOM 97 C PRO A 9 9.753 6.115 -7.265 1.00 13.24 C ATOM 98 O PRO A 9 8.832 5.647 -6.598 1.00 40.04 O ATOM 99 CB PRO A 9 11.987 7.054 -6.611 1.00 55.01 C ATOM 100 CG PRO A 9 12.127 6.736 -5.163 1.00 74.23 C ATOM 101 CD PRO A 9 11.114 7.590 -4.451 1.00 42.12 C ATOM 0 HA PRO A 9 10.298 8.113 -7.563 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.300 6.215 -7.233 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.606 7.907 -6.891 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.945 5.678 -4.977 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.136 6.953 -4.812 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.717 7.090 -3.568 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.547 8.533 -4.116 1.00 42.12 H new ATOM 109 N ASN A 10 10.158 5.582 -8.414 1.00 41.13 N ATOM 110 CA ASN A 10 9.527 4.390 -8.968 1.00 74.12 C ATOM 111 C ASN A 10 9.499 3.262 -7.941 1.00 52.11 C ATOM 112 O ASN A 10 10.544 2.759 -7.527 1.00 61.40 O ATOM 113 CB ASN A 10 10.270 3.932 -10.225 1.00 44.45 C ATOM 114 CG ASN A 10 9.939 4.784 -11.435 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.958 5.528 -11.434 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.758 4.678 -12.475 1.00 25.43 N ATOM 0 H ASN A 10 10.920 5.957 -8.979 1.00 41.13 H new ATOM 0 HA ASN A 10 8.500 4.642 -9.232 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.344 3.967 -10.042 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.016 2.893 -10.435 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.586 5.226 -13.318 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.559 4.048 -12.431 1.00 25.43 H new