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=-0.29) USER MOD ----------------------------------------------------------------- ATOM 38 N ASN A 4 -1.928 7.637 -3.765 1.00 32.44 N ATOM 39 CA ASN A 4 -2.383 8.978 -3.416 1.00 31.32 C ATOM 40 C ASN A 4 -3.493 9.438 -4.357 1.00 23.54 C ATOM 41 O ASN A 4 -3.662 8.915 -5.459 1.00 14.45 O ATOM 42 CB ASN A 4 -1.215 9.964 -3.466 1.00 43.35 C ATOM 43 CG ASN A 4 -0.207 9.613 -4.544 1.00 75.23 C ATOM 44 OD1 ASN A 4 -0.569 9.403 -5.702 1.00 43.34 O ATOM 45 ND2 ASN A 4 1.064 9.547 -4.167 1.00 31.53 N ATOM 0 HA ASN A 4 -2.781 8.948 -2.402 1.00 31.32 H new ATOM 0 HB2 ASN A 4 -1.599 10.969 -3.644 1.00 43.35 H new ATOM 0 HB3 ASN A 4 -0.716 9.981 -2.497 1.00 43.35 H new ATOM 0 HD21 ASN A 4 1.787 9.314 -4.848 1.00 31.53 H new ATOM 0 HD22 ASN A 4 1.318 9.729 -3.196 1.00 31.53 H new ATOM 52 N PRO A 5 -4.267 10.439 -3.913 1.00 42.24 N ATOM 53 CA PRO A 5 -5.373 10.993 -4.700 1.00 62.34 C ATOM 54 C PRO A 5 -4.885 11.776 -5.914 1.00 73.15 C ATOM 55 O PRO A 5 -3.703 12.091 -6.046 1.00 5.43 O ATOM 56 CB PRO A 5 -6.080 11.923 -3.712 1.00 52.53 C ATOM 57 CG PRO A 5 -5.027 12.304 -2.730 1.00 31.44 C ATOM 58 CD PRO A 5 -4.122 11.109 -2.610 1.00 43.00 C ATOM 0 HA PRO A 5 -6.016 10.212 -5.106 1.00 62.34 H new ATOM 0 HB2 PRO A 5 -6.487 12.800 -4.216 1.00 52.53 H new ATOM 0 HB3 PRO A 5 -6.914 11.420 -3.223 1.00 52.53 H new ATOM 0 HG2 PRO A 5 -4.474 13.180 -3.070 1.00 31.44 H new ATOM 0 HG3 PRO A 5 -5.466 12.559 -1.766 1.00 31.44 H new ATOM 0 HD2 PRO A 5 -3.090 11.404 -2.423 1.00 43.00 H new ATOM 0 HD3 PRO A 5 -4.422 10.459 -1.788 1.00 43.00 H new ATOM 66 N PRO A 6 -5.816 12.099 -6.824 1.00 74.44 N ATOM 67 CA PRO A 6 -5.505 12.850 -8.044 1.00 4.23 C ATOM 68 C PRO A 6 -5.145 14.303 -7.753 1.00 4.20 C ATOM 69 O PRO A 6 -6.001 15.186 -7.798 1.00 0.43 O ATOM 70 CB PRO A 6 -6.803 12.772 -8.850 1.00 53.33 C ATOM 71 CG PRO A 6 -7.871 12.570 -7.831 1.00 23.10 C ATOM 72 CD PRO A 6 -7.245 11.755 -6.733 1.00 14.13 C ATOM 0 HA PRO A 6 -4.639 12.441 -8.565 1.00 4.23 H new ATOM 0 HB2 PRO A 6 -6.969 13.685 -9.422 1.00 53.33 H new ATOM 0 HB3 PRO A 6 -6.777 11.949 -9.564 1.00 53.33 H new ATOM 0 HG2 PRO A 6 -8.233 13.525 -7.450 1.00 23.10 H new ATOM 0 HG3 PRO A 6 -8.728 12.052 -8.261 1.00 23.10 H new ATOM 0 HD2 PRO A 6 -7.658 12.011 -5.757 1.00 14.13 H new ATOM 0 HD3 PRO A 6 -7.411 10.688 -6.880 1.00 14.13 H new ATOM 80 N VAL A 7 -3.872 14.545 -7.455 1.00 63.53 N ATOM 81 CA VAL A 7 -3.398 15.891 -7.159 1.00 0.23 C ATOM 82 C VAL A 7 -2.086 16.183 -7.877 1.00 65.35 C ATOM 83 O VAL A 7 -1.015 16.234 -7.271 1.00 52.43 O ATOM 84 CB VAL A 7 -3.198 16.095 -5.645 1.00 51.22 C ATOM 85 CG1 VAL A 7 -2.772 17.525 -5.351 1.00 4.32 C ATOM 86 CG2 VAL A 7 -4.470 15.743 -4.888 1.00 65.30 C ATOM 0 H VAL A 7 -3.150 13.825 -7.412 1.00 63.53 H new ATOM 0 HA VAL A 7 -4.164 16.581 -7.514 1.00 0.23 H new ATOM 0 HB VAL A 7 -2.405 15.428 -5.307 1.00 51.22 H new ATOM 0 HG11 VAL A 7 -2.636 17.650 -4.277 1.00 4.32 H new ATOM 0 HG12 VAL A 7 -1.834 17.738 -5.863 1.00 4.32 H new ATOM 0 HG13 VAL A 7 -3.541 18.213 -5.702 1.00 4.32 H new ATOM 0 HG21 VAL A 7 -4.311 15.893 -3.820 1.00 65.30 H new ATOM 0 HG22 VAL A 7 -5.284 16.383 -5.227 1.00 65.30 H new ATOM 0 HG23 VAL A 7 -4.727 14.700 -5.074 1.00 65.30 H new