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=-8.32e-05 X(o=-8.3e-05,f=0) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -1.414 7.833 -3.600 1.00 63.50 N ATOM 39 CA ASN A 4 -2.031 9.114 -3.279 1.00 33.15 C ATOM 40 C ASN A 4 -3.105 9.472 -4.302 1.00 4.51 C ATOM 41 O ASN A 4 -3.131 8.953 -5.418 1.00 14.50 O ATOM 42 CB ASN A 4 -0.971 10.216 -3.227 1.00 53.02 C ATOM 43 CG ASN A 4 0.149 9.987 -4.223 1.00 42.32 C ATOM 44 OD1 ASN A 4 1.266 9.630 -3.847 1.00 52.50 O ATOM 45 ND2 ASN A 4 -0.145 10.193 -5.502 1.00 21.32 N ATOM 0 HA ASN A 4 -2.502 9.027 -2.300 1.00 33.15 H new ATOM 0 HB2 ASN A 4 -1.441 11.179 -3.428 1.00 53.02 H new ATOM 0 HB3 ASN A 4 -0.554 10.269 -2.221 1.00 53.02 H new ATOM 0 HD21 ASN A 4 0.569 10.056 -6.218 1.00 21.32 H new ATOM 0 HD22 ASN A 4 -1.084 10.488 -5.768 1.00 21.32 H new ATOM 52 N PRO A 5 -4.011 10.382 -3.915 1.00 11.14 N ATOM 53 CA PRO A 5 -5.103 10.832 -4.784 1.00 24.43 C ATOM 54 C PRO A 5 -4.604 11.680 -5.948 1.00 53.24 C ATOM 55 O PRO A 5 -3.454 12.118 -5.982 1.00 21.34 O ATOM 56 CB PRO A 5 -5.979 11.669 -3.849 1.00 22.25 C ATOM 57 CG PRO A 5 -5.052 12.139 -2.781 1.00 40.22 C ATOM 58 CD PRO A 5 -4.040 11.042 -2.599 1.00 1.24 C ATOM 0 HA PRO A 5 -5.628 9.996 -5.246 1.00 24.43 H new ATOM 0 HB2 PRO A 5 -6.433 12.508 -4.377 1.00 22.25 H new ATOM 0 HB3 PRO A 5 -6.794 11.076 -3.433 1.00 22.25 H new ATOM 0 HG2 PRO A 5 -4.568 13.073 -3.067 1.00 40.22 H new ATOM 0 HG3 PRO A 5 -5.591 12.331 -1.853 1.00 40.22 H new ATOM 0 HD2 PRO A 5 -3.062 11.439 -2.327 1.00 1.24 H new ATOM 0 HD3 PRO A 5 -4.334 10.351 -1.809 1.00 1.24 H new ATOM 66 N PRO A 6 -5.489 11.920 -6.928 1.00 2.32 N ATOM 67 CA PRO A 6 -5.161 12.719 -8.112 1.00 40.51 C ATOM 68 C PRO A 6 -4.978 14.197 -7.782 1.00 23.21 C ATOM 69 O PRO A 6 -5.932 14.974 -7.814 1.00 33.41 O ATOM 70 CB PRO A 6 -6.377 12.522 -9.021 1.00 65.52 C ATOM 71 CG PRO A 6 -7.495 12.194 -8.093 1.00 4.23 C ATOM 72 CD PRO A 6 -6.877 11.430 -6.954 1.00 52.40 C ATOM 0 HA PRO A 6 -4.219 12.409 -8.564 1.00 40.51 H new ATOM 0 HB2 PRO A 6 -6.591 13.423 -9.596 1.00 65.52 H new ATOM 0 HB3 PRO A 6 -6.209 11.718 -9.738 1.00 65.52 H new ATOM 0 HG2 PRO A 6 -7.984 13.100 -7.735 1.00 4.23 H new ATOM 0 HG3 PRO A 6 -8.257 11.598 -8.595 1.00 4.23 H new ATOM 0 HD2 PRO A 6 -7.390 11.627 -6.013 1.00 52.40 H new ATOM 0 HD3 PRO A 6 -6.920 10.354 -7.122 1.00 52.40 H new ATOM 80 N VAL A 7 -3.745 14.579 -7.465 1.00 44.21 N ATOM 81 CA VAL A 7 -3.436 15.964 -7.131 1.00 1.35 C ATOM 82 C VAL A 7 -2.176 16.436 -7.849 1.00 35.52 C ATOM 83 O VAL A 7 -1.112 16.593 -7.250 1.00 14.21 O ATOM 84 CB VAL A 7 -3.247 16.146 -5.613 1.00 4.32 C ATOM 85 CG1 VAL A 7 -3.098 17.620 -5.266 1.00 71.10 C ATOM 86 CG2 VAL A 7 -4.409 15.526 -4.853 1.00 73.11 C ATOM 0 H VAL A 7 -2.944 13.949 -7.433 1.00 44.21 H new ATOM 0 HA VAL A 7 -4.284 16.565 -7.459 1.00 1.35 H new ATOM 0 HB VAL A 7 -2.333 15.633 -5.315 1.00 4.32 H new ATOM 0 HG11 VAL A 7 -2.966 17.729 -4.190 1.00 71.10 H new ATOM 0 HG12 VAL A 7 -2.229 18.029 -5.782 1.00 71.10 H new ATOM 0 HG13 VAL A 7 -3.992 18.159 -5.578 1.00 71.10 H new ATOM 0 HG21 VAL A 7 -4.259 15.664 -3.782 1.00 73.11 H new ATOM 0 HG22 VAL A 7 -5.339 16.008 -5.154 1.00 73.11 H new ATOM 0 HG23 VAL A 7 -4.463 14.461 -5.077 1.00 73.11 H new