USER MOD reduce.3.24.130724 H: found=0, std=0, add=28, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 29 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -2.465 7.420 -3.225 1.00 52.13 N ATOM 39 CA ASN A 4 -2.893 8.790 -2.967 1.00 51.20 C ATOM 40 C ASN A 4 -3.820 9.288 -4.072 1.00 35.24 C ATOM 41 O ASN A 4 -3.850 8.752 -5.180 1.00 1.32 O ATOM 42 CB ASN A 4 -1.678 9.713 -2.852 1.00 30.14 C ATOM 43 CG ASN A 4 -0.540 9.287 -3.759 1.00 31.41 C ATOM 44 OD1 ASN A 4 -0.640 9.377 -4.983 1.00 21.14 O ATOM 45 ND2 ASN A 4 0.549 8.819 -3.161 1.00 64.41 N ATOM 0 HA ASN A 4 -3.441 8.801 -2.025 1.00 51.20 H new ATOM 0 HB2 ASN A 4 -1.975 10.732 -3.100 1.00 30.14 H new ATOM 0 HB3 ASN A 4 -1.331 9.725 -1.819 1.00 30.14 H new ATOM 0 HD21 ASN A 4 1.347 8.516 -3.719 1.00 64.41 H new ATOM 0 HD22 ASN A 4 0.588 8.762 -2.143 1.00 64.41 H new ATOM 52 N PRO A 5 -4.596 10.338 -3.764 1.00 74.12 N ATOM 53 CA PRO A 5 -5.538 10.932 -4.718 1.00 33.05 C ATOM 54 C PRO A 5 -4.830 11.663 -5.853 1.00 72.11 C ATOM 55 O PRO A 5 -3.626 11.913 -5.807 1.00 4.24 O ATOM 56 CB PRO A 5 -6.335 11.919 -3.861 1.00 1.23 C ATOM 57 CG PRO A 5 -5.423 12.264 -2.734 1.00 13.01 C ATOM 58 CD PRO A 5 -4.614 11.026 -2.463 1.00 4.33 C ATOM 0 HA PRO A 5 -6.153 10.177 -5.207 1.00 33.05 H new ATOM 0 HB2 PRO A 5 -6.612 12.805 -4.432 1.00 1.23 H new ATOM 0 HB3 PRO A 5 -7.260 11.471 -3.499 1.00 1.23 H new ATOM 0 HG2 PRO A 5 -4.778 13.102 -2.997 1.00 13.01 H new ATOM 0 HG3 PRO A 5 -5.989 12.562 -1.851 1.00 13.01 H new ATOM 0 HD2 PRO A 5 -3.607 11.270 -2.124 1.00 4.33 H new ATOM 0 HD3 PRO A 5 -5.070 10.409 -1.689 1.00 4.33 H new ATOM 66 N PRO A 6 -5.594 12.015 -6.898 1.00 64.12 N ATOM 67 CA PRO A 6 -5.060 12.723 -8.065 1.00 41.43 C ATOM 68 C PRO A 6 -4.669 14.161 -7.742 1.00 4.23 C ATOM 69 O PRO A 6 -5.502 15.066 -7.782 1.00 13.23 O ATOM 70 CB PRO A 6 -6.224 12.697 -9.059 1.00 62.22 C ATOM 71 CG PRO A 6 -7.443 12.572 -8.212 1.00 3.11 C ATOM 72 CD PRO A 6 -7.037 11.749 -7.021 1.00 23.11 C ATOM 0 HA PRO A 6 -4.149 12.258 -8.441 1.00 41.43 H new ATOM 0 HB2 PRO A 6 -6.251 13.606 -9.660 1.00 62.22 H new ATOM 0 HB3 PRO A 6 -6.135 11.859 -9.751 1.00 62.22 H new ATOM 0 HG2 PRO A 6 -7.806 13.552 -7.903 1.00 3.11 H new ATOM 0 HG3 PRO A 6 -8.252 12.091 -8.761 1.00 3.11 H new ATOM 0 HD2 PRO A 6 -7.578 12.047 -6.123 1.00 23.11 H new ATOM 0 HD3 PRO A 6 -7.238 10.689 -7.177 1.00 23.11 H new ATOM 80 N VAL A 7 -3.395 14.365 -7.421 1.00 43.33 N ATOM 81 CA VAL A 7 -2.893 15.694 -7.092 1.00 65.13 C ATOM 82 C VAL A 7 -1.677 16.048 -7.941 1.00 62.34 C ATOM 83 O VAL A 7 -0.541 16.065 -7.467 1.00 21.11 O ATOM 84 CB VAL A 7 -2.513 15.797 -5.603 1.00 43.42 C ATOM 85 CG1 VAL A 7 -2.146 17.229 -5.244 1.00 4.21 C ATOM 86 CG2 VAL A 7 -3.650 15.294 -4.727 1.00 51.14 C ATOM 0 H VAL A 7 -2.692 13.627 -7.382 1.00 43.33 H new ATOM 0 HA VAL A 7 -3.698 16.398 -7.304 1.00 65.13 H new ATOM 0 HB VAL A 7 -1.641 15.168 -5.424 1.00 43.42 H new ATOM 0 HG11 VAL A 7 -1.880 17.283 -4.188 1.00 4.21 H new ATOM 0 HG12 VAL A 7 -1.298 17.550 -5.848 1.00 4.21 H new ATOM 0 HG13 VAL A 7 -2.997 17.882 -5.438 1.00 4.21 H new ATOM 0 HG21 VAL A 7 -3.364 15.374 -3.678 1.00 51.14 H new ATOM 0 HG22 VAL A 7 -4.541 15.895 -4.907 1.00 51.14 H new ATOM 0 HG23 VAL A 7 -3.861 14.252 -4.967 1.00 51.14 H new