#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3df1 n LYS 2 N 0.00 -5.19 0.01 0.00 4.76 -1.26 -4.04 118.16 112.44 3df1 n LYS 2 Ca 0.00 3.72 -0.13 0.00 -2.87 0.00 0.00 58.31 59.03 3df1 n LYS 2 Cb 0.00 -4.05 -0.10 0.00 -1.84 0.00 0.00 35.03 29.04 3df1 n LYS 2 CO 0.00 0.00 0.00 0.37 -1.37 0.00 0.00 177.40 176.40 3df1 h GLN 3 N 3.39 -0.07 -1.01 1.97 5.75 -2.02 -1.52 115.11 121.60 3df1 h GLN 3 Ca 0.00 0.00 0.09 0.00 -0.15 0.00 0.00 58.65 58.59 3df1 h GLN 3 Cb 0.00 0.02 -0.07 0.00 1.07 0.00 0.00 27.48 28.49 3df1 h GLN 3 CO 0.00 0.43 0.64 0.66 -2.65 0.00 0.00 178.83 177.91 3df1 h SER 4 N -0.60 1.00 -0.07 -0.69 4.64 -2.01 -2.37 113.55 113.45 3df1 h SER 4 Ca -0.01 0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 61.33 3df1 h SER 4 Cb 0.52 -0.18 -0.00 0.00 -0.31 0.00 0.00 62.40 62.43 3df1 h SER 4 CO 0.01 0.60 0.00 0.24 -0.87 0.00 0.00 176.83 176.81 3df1 h MET 5 N 1.11 0.12 -0.75 4.77 2.86 -1.81 -1.79 114.93 119.44 3df1 h MET 5 Ca 0.46 -0.04 0.11 0.00 -2.06 0.00 0.00 59.70 58.17 3df1 h MET 5 Cb 0.29 -0.01 -0.12 0.00 0.06 0.00 0.00 31.60 31.82 3df1 h MET 5 CO -0.21 0.39 -0.43 0.87 1.06 0.00 0.00 176.91 178.59 3df1 h LYS 6 N -0.16 -0.12 -0.34 1.72 1.57 -0.73 0.27 116.57 118.78 3df1 h LYS 6 Ca 0.02 0.01 -0.10 0.00 -1.87 0.00 0.00 60.65 58.71 3df1 h LYS 6 Cb 0.33 0.03 -0.02 0.00 0.08 0.00 0.00 32.23 32.66 3df1 h LYS 6 CO 0.00 -0.08 -0.19 0.00 -0.57 0.00 0.00 179.45 178.61 3df1 h ALA 7 N 0.88 1.03 -1.23 3.86 0.00 -1.56 -2.68 119.26 119.56 3df1 h ALA 7 Ca 0.23 -0.34 0.36 0.00 0.00 0.00 0.00 54.91 55.16 3df1 h ALA 7 Cb 0.55 -0.14 -0.08 0.00 0.00 0.00 0.00 17.79 18.12 3df1 h ALA 7 CO -0.81 0.58 0.84 -0.09 0.00 0.00 0.00 179.25 179.77 3df1 h ARG 8 N 0.56 0.15 0.23 0.00 2.43 0.45 0.13 114.38 118.33 3df1 h ARG 8 Ca 0.09 -0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.24 3df1 h ARG 8 Cb 0.65 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.16 3df1 h ARG 8 CO 0.05 0.10 -0.11 1.49 -1.51 0.00 0.00 179.97 179.98 3df1 h GLU 9 N 0.15 -0.30 -1.00 0.20 4.57 -1.05 -3.29 114.58 113.86 3df1 h GLU 9 Ca 0.66 0.02 0.38 0.00 -1.18 0.00 0.00 59.36 59.24 3df1 h GLU 9 Cb 2.20 0.07 -0.17 0.00 -0.16 0.00 0.00 28.75 30.69 3df1 h GLU 9 CO -0.19 0.07 0.50 0.28 -1.18 0.00 0.00 179.01 178.49 3df1 h VAL 10 N -0.89 0.09 0.61 0.32 2.07 -0.77 -1.35 116.25 116.32 3df1 h VAL 10 Ca -0.03 -0.03 -0.03 0.00 0.82 0.00 0.00 66.70 67.43 3df1 h VAL 10 Cb 0.50 -0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.26 3df1 h VAL 10 CO 0.05 0.02 -0.40 0.11 0.02 0.00 0.00 177.57 177.37 3df1 h LYS 11 N 0.10 -0.92 -0.58 1.57 1.79 -1.54 -1.33 116.57 115.65 3df1 h LYS 11 Ca 0.79 0.06 0.17 0.00 -2.18 0.00 0.00 60.65 59.50 3df1 h LYS 11 Cb 1.99 0.21 -0.02 0.00 -1.58 0.00 0.00 32.23 32.83 3df1 h LYS 11 CO -0.73 -0.62 0.42 0.00 -1.08 0.00 0.00 179.45 177.45 3df1 h ARG 12 N -0.96 0.00 0.00 3.15 3.08 -1.38 0.57 114.38 118.84 3df1 h ARG 12 Ca -0.08 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.97 3df1 h ARG 12 Cb 0.78 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.83 3df1 h ARG 12 CO 0.06 0.00 0.00 0.28 -1.07 0.00 0.00 179.97 179.24 3df1 n VAL 13 N -4.34 0.00 -0.29 2.04 0.31 -0.91 -1.82 118.33 113.32 3df1 n VAL 13 Ca 0.11 1.07 0.11 0.00 -0.01 0.00 0.00 64.34 65.61 3df1 n VAL 13 Cb 0.66 -2.04 0.26 0.00 -0.91 0.00 0.00 33.84 31.82 3df1 n VAL 13 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 3df1 h ALA 14 N -2.00 1.27 0.46 3.52 0.00 -1.03 -2.27 119.26 119.21 3df1 h ALA 14 Ca 0.00 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 3df1 h ALA 14 Cb 0.00 0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.95 3df1 h ALA 14 CO 0.00 -0.33 -0.37 -0.07 0.00 0.00 0.00 179.25 178.48 3df1 h LEU 15 N 0.36 -0.99 -0.29 0.00 3.38 -0.97 -1.32 115.31 115.50 3df1 h LEU 15 Ca 0.51 0.07 0.00 0.00 0.09 0.00 0.00 57.88 58.55 3df1 h LEU 15 Cb 0.93 0.31 0.00 0.00 0.09 0.00 0.00 40.66 42.00 3df1 h LEU 15 CO -0.52 -0.52 0.12 0.00 0.09 0.00 0.00 178.44 177.60 3df1 n ALA 16 N -2.63 0.80 -0.98 1.53 0.00 -0.76 -2.48 120.51 116.00 3df1 n ALA 16 Ca -0.10 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.38 3df1 n ALA 16 Cb 0.35 -0.86 0.00 0.00 0.00 0.00 0.00 19.45 18.95 3df1 n ALA 16 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 3df1 n ASP 17 N -1.59 0.00 -0.34 0.00 8.00 -0.72 -0.05 116.55 121.85 3df1 n ASP 17 Ca -0.00 0.00 0.05 0.00 0.71 0.00 0.00 54.79 55.55 3df1 n ASP 17 Cb 0.12 -0.01 0.13 0.00 -0.02 0.00 0.00 41.12 41.34 3df1 n ASP 17 CO 0.00 0.00 0.00 0.07 -0.39 0.00 0.00 177.20 176.88 3df1 h LYS 18 N 0.00 -0.00 0.00 -1.24 2.10 -1.31 -1.82 116.57 114.30 3df1 h LYS 18 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3df1 h LYS 18 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3df1 h LYS 18 CO 0.00 -0.00 0.00 0.98 -2.00 0.00 0.00 179.45 178.43 3df1 n TYR 19 N -5.60 0.00 -0.20 0.07 9.36 -1.03 -4.36 117.16 115.40 3df1 n TYR 19 Ca 0.15 0.00 -0.12 0.00 3.32 0.00 0.00 57.90 61.24 3df1 n TYR 19 Cb 0.47 -0.11 -0.09 0.00 -0.63 0.00 0.00 39.34 38.98 3df1 n TYR 19 CO 0.00 0.00 0.00 0.35 0.22 0.00 0.00 176.86 177.43 3df1 h PHE 20 N 0.00 -1.64 0.00 2.98 3.57 -1.64 0.33 116.94 120.53 3df1 h PHE 20 Ca 0.00 0.09 0.00 0.00 3.53 0.00 0.00 57.97 61.59 3df1 h PHE 20 Cb 0.00 0.79 0.00 0.00 2.79 0.00 0.00 35.95 39.53 3df1 h PHE 20 CO 0.00 -0.43 0.00 0.00 -2.23 0.00 0.00 178.31 175.65 3df1 n ALA 21 N -3.11 1.38 0.00 2.41 0.00 0.93 0.57 120.51 122.70 3df1 n ALA 21 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.42 3df1 n ALA 21 Cb 0.30 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.75 3df1 n ALA 21 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3df1 n LYS 22 N 0.31 0.72 0.00 0.00 4.81 0.91 -4.90 118.16 120.01 3df1 n LYS 22 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3df1 n LYS 22 Cb 0.05 -0.64 0.00 0.00 0.02 0.00 0.00 35.03 34.47 3df1 n LYS 22 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3df1 n ARG 23 N -1.21 2.08 0.00 1.64 1.74 0.16 -4.61 116.66 116.45 3df1 n ARG 23 Ca 0.00 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 57.08 3df1 n ARG 23 Cb 0.14 -0.85 0.00 0.00 -1.02 0.00 0.00 32.46 30.73 3df1 n ARG 23 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3df1 n ALA 24 N -1.35 2.36 0.09 7.54 0.00 0.19 -3.07 120.51 126.27 3df1 n ALA 24 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 3df1 n ALA 24 Cb 0.00 -1.00 -0.02 0.00 0.00 0.00 0.00 19.45 18.43 3df1 n ALA 24 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3df1 h GLU 25 N 0.13 0.00 -0.46 0.00 9.09 -1.82 -3.36 114.58 118.17 3df1 h GLU 25 Ca 0.00 0.00 0.13 0.00 0.05 0.00 0.00 59.36 59.54 3df1 h GLU 25 Cb 0.58 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.66 3df1 h GLU 25 CO 0.00 0.08 0.51 1.37 0.05 0.00 0.00 179.01 181.01 3df1 h LEU 26 N 0.00 0.00 -0.22 3.06 -0.00 -1.91 -2.76 115.31 113.47 3df1 h LEU 26 Ca -0.04 0.00 0.03 0.00 -0.00 0.00 0.00 57.88 57.87 3df1 h LEU 26 Cb 1.15 0.00 -0.06 0.00 -0.00 0.00 0.00 40.66 41.75 3df1 h LEU 26 CO 0.01 0.00 -0.45 0.07 -0.00 0.00 0.00 178.44 178.08 3df1 h LYS 27 N 0.00 -0.38 0.00 0.17 2.10 -1.87 0.78 116.57 117.37 3df1 h LYS 27 Ca 0.22 0.03 0.00 0.00 -2.00 0.00 0.00 60.65 58.89 3df1 h LYS 27 Cb 1.23 0.09 0.00 0.00 -0.90 0.00 0.00 32.23 32.64 3df1 h LYS 27 CO -0.00 -0.26 0.00 0.00 -2.00 0.00 0.00 179.45 177.19 3df1 n ALA 28 N -2.97 2.49 -0.07 0.07 0.00 -1.05 -2.43 120.51 116.56 3df1 n ALA 28 Ca -0.04 -0.04 -0.08 0.00 0.00 0.00 0.00 53.44 53.28 3df1 n ALA 28 Cb 0.29 -1.11 -0.03 0.00 0.00 0.00 0.00 19.45 18.60 3df1 n ALA 28 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.50 176.61 3df1 n ILE 29 N -0.61 1.47 -0.05 0.00 5.41 0.13 -4.91 119.36 120.79 3df1 n ILE 29 Ca 0.05 0.17 -0.07 0.00 1.00 0.00 0.00 62.75 63.90 3df1 n ILE 29 Cb 0.02 -2.25 -0.04 0.00 -0.71 0.00 0.00 39.64 36.66 3df1 n ILE 29 CO 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 176.55 176.17 3df1 n ILE 30 N -4.34 0.52 -0.65 1.39 -0.00 0.23 -4.73 119.36 111.77 3df1 n ILE 30 Ca -0.12 -0.18 -0.11 0.00 -0.00 0.00 0.00 62.75 62.34 3df1 n ILE 30 Cb 0.45 -1.07 -0.08 0.00 -0.00 0.00 0.00 39.64 38.95 3df1 n ILE 30 CO 0.00 0.00 0.00 -1.20 -0.00 0.00 0.00 176.55 175.35 3df1 n SER 31 N -2.97 3.72 0.00 4.38 7.64 -1.02 -3.46 113.62 121.92 3df1 n SER 31 Ca -0.17 -2.16 0.00 0.00 1.01 0.00 0.00 58.87 57.55 3df1 n SER 31 Cb 0.66 -0.93 0.00 0.00 -1.01 0.00 0.00 64.21 62.93 3df1 n SER 31 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 3df1 n ASP 32 N 3.06 1.82 -4.49 6.43 5.75 -1.22 -4.67 116.55 123.22 3df1 n ASP 32 Ca 0.32 0.00 -0.42 0.00 -0.01 0.00 0.00 54.79 54.67 3df1 n ASP 32 Cb 0.45 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.51 3df1 n ASP 32 CO 0.00 0.00 0.00 -0.69 -0.11 0.00 0.00 177.20 176.40 3df1 s VAL 33 N -0.25 4.18 0.00 2.12 1.01 -1.26 0.75 120.40 126.95 3df1 s VAL 33 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.94 3df1 s VAL 33 Cb 0.00 -4.72 0.00 0.00 0.00 0.00 0.00 36.38 31.66 3df1 s VAL 33 CO 0.00 -1.49 0.00 -0.46 0.00 0.00 0.00 175.10 173.15 3df1 n ASN 34 N 8.09 0.00 -1.00 3.32 0.23 -1.26 -4.92 115.26 119.71 3df1 n ASN 34 Ca -0.01 0.00 0.00 0.00 -0.53 0.00 0.00 54.58 54.04 3df1 n ASN 34 Cb 0.47 0.00 0.00 0.00 -2.08 0.00 0.00 39.78 38.17 3df1 n ASN 34 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 3df1 n ALA 35 N -3.00 1.56 -0.79 -2.53 0.00 -1.26 -4.98 120.51 109.50 3df1 n ALA 35 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3df1 n ALA 35 Cb 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.45 3df1 n ALA 35 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 3df1 n ARG 40 N 0.97 1.98 -4.07 0.00 1.85 0.23 -5.08 116.66 112.54 3df1 n ARG 40 Ca 0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 57.85 56.71 3df1 n ARG 40 Cb 0.03 -0.79 -0.14 0.00 -1.05 0.00 0.00 32.46 30.51 3df1 n ARG 40 CO 0.00 0.00 0.00 -0.46 -0.01 0.00 0.00 177.63 177.16 3df1 s TRP 41 N -1.58 0.34 -0.05 2.89 -0.00 -1.22 -4.89 118.94 114.42 3df1 s TRP 41 Ca 0.00 -0.09 -0.23 0.00 -0.00 0.00 0.00 56.10 55.78 3df1 s TRP 41 Cb 0.00 -0.22 -0.26 0.00 -0.00 0.00 0.00 33.47 32.99 3df1 s TRP 41 CO 0.00 -0.01 0.97 -0.97 -0.00 0.00 0.00 176.95 176.94 3df1 h ASN 42 N 5.96 0.33 -0.06 5.86 -0.73 -1.96 0.84 115.58 125.82 3df1 h ASN 42 Ca -0.27 -0.85 0.00 0.00 1.87 0.00 0.00 56.30 57.05 3df1 h ASN 42 Cb 1.20 -0.10 -0.00 0.00 0.27 0.00 0.00 38.32 39.68 3df1 h ASN 42 CO 0.50 1.14 0.04 0.00 -0.37 0.00 0.00 177.43 178.74 3df1 h ALA 43 N 0.19 1.96 0.11 1.57 0.00 -1.98 -0.87 119.26 120.24 3df1 h ALA 43 Ca -0.07 -0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.55 3df1 h ALA 43 Cb 1.24 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 19.00 3df1 h ALA 43 CO 0.09 0.03 -1.40 0.28 0.00 0.00 0.00 179.25 178.25 3df1 h VAL 44 N 0.08 1.30 0.00 0.00 2.07 -1.97 -2.36 116.25 115.37 3df1 h VAL 44 Ca 0.02 -2.92 0.00 0.00 0.82 0.00 0.00 66.70 64.62 3df1 h VAL 44 Cb -0.00 2.82 0.00 0.00 -1.52 0.00 0.00 31.29 32.59 3df1 h VAL 44 CO -0.00 0.84 0.00 -0.11 0.02 0.00 0.00 177.57 178.32 3df1 n LEU 45 N -3.46 0.00 -0.00 2.57 0.00 0.29 -3.18 117.00 113.21 3df1 n LEU 45 Ca -0.13 0.00 -0.00 0.00 0.00 0.00 0.00 56.01 55.88 3df1 n LEU 45 Cb 1.03 0.00 -0.00 0.00 0.00 0.00 0.00 43.42 44.45 3df1 n LEU 45 CO 0.51 0.00 -0.52 0.29 0.00 0.00 0.00 177.39 177.68 3df1 n LYS 46 N -0.73 3.57 -0.05 1.96 4.76 -0.44 -4.73 118.16 122.51 3df1 n LYS 46 Ca 0.11 -0.00 -0.13 0.00 -2.87 0.00 0.00 58.31 55.42 3df1 n LYS 46 Cb 0.05 -1.01 -0.07 0.00 -1.84 0.00 0.00 35.03 32.15 3df1 n LYS 46 CO 0.00 0.00 0.00 1.25 -1.37 0.00 0.00 177.40 177.28 3df1 h LEU 47 N 0.00 0.32 -1.73 -0.35 5.85 -1.39 -3.17 115.31 114.84 3df1 h LEU 47 Ca -0.01 -0.46 0.50 0.00 0.84 0.00 0.00 57.88 58.74 3df1 h LEU 47 Cb 0.95 -0.09 -0.07 0.00 0.37 0.00 0.00 40.66 41.82 3df1 h LEU 47 CO 0.00 0.71 1.32 0.00 -0.34 0.00 0.00 178.44 180.13 3df1 n GLN 48 N -4.62 0.00 -2.91 1.25 -0.00 -1.19 -4.06 117.38 105.85 3df1 n GLN 48 Ca -0.06 1.01 -0.43 0.00 -0.00 0.00 0.00 57.00 57.52 3df1 n GLN 48 Cb 0.33 -2.37 -0.05 0.00 -0.00 0.00 0.00 30.24 28.15 3df1 n GLN 48 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.06 178.01 3df1 s THR 49 N -4.67 4.63 0.00 -0.39 -4.23 -1.20 -4.46 115.64 105.32 3df1 s THR 49 Ca -0.04 0.74 0.00 0.00 -1.18 0.00 0.00 61.69 61.20 3df1 s THR 49 Cb 0.23 -4.31 0.00 0.00 1.34 0.00 0.00 72.50 69.76 3df1 s THR 49 CO 0.78 -0.63 0.00 0.00 -0.54 0.00 0.00 174.62 174.23 3df1 n LEU 50 N 6.73 0.00 0.09 4.79 -0.00 -1.26 -5.00 117.00 122.35 3df1 n LEU 50 Ca 0.04 0.00 -0.19 0.00 -0.00 0.00 0.00 56.01 55.86 3df1 n LEU 50 Cb 0.48 0.00 -0.11 0.00 -0.00 0.00 0.00 43.42 43.79 3df1 n LEU 50 CO 0.58 0.00 0.01 1.55 -0.00 0.00 0.00 177.39 179.53 3df1 h PRO 51 N 0.00 0.51 0.00 1.47 0.13 -1.88 -3.47 132.00 128.76 3df1 h PRO 51 Ca 0.00 -0.67 0.00 0.00 -0.87 0.00 0.00 66.00 64.46 3df1 h PRO 51 Cb 0.00 0.22 0.00 0.00 0.13 0.00 0.00 31.00 31.35 3df1 h PRO 51 CO 0.00 1.28 0.00 -2.13 -0.23 0.00 0.00 178.00 176.92 3df1 n ARG 52 N -3.74 0.00 -0.02 0.86 3.00 -1.26 -2.55 116.66 112.95 3df1 n ARG 52 Ca -0.11 0.00 0.23 0.00 -0.00 0.00 0.00 57.85 57.97 3df1 n ARG 52 Cb 0.95 0.00 0.57 0.00 0.00 0.00 0.00 32.46 33.98 3df1 n ARG 52 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.63 177.19 3df1 h ASP 53 N 0.00 0.00 -1.74 6.15 5.19 -1.96 -3.16 116.42 120.90 3df1 h ASP 53 Ca 0.00 0.00 -0.70 0.00 -0.62 0.00 0.00 57.03 55.71 3df1 h ASP 53 Cb 0.00 0.00 -0.14 0.00 0.18 0.00 0.00 39.33 39.37 3df1 h ASP 53 CO 0.00 0.00 1.53 -0.55 -3.12 0.00 0.00 179.24 177.10 3df1 s SER 54 N -4.23 6.88 0.10 6.45 0.15 -1.06 -4.35 113.70 117.64 3df1 s SER 54 Ca -0.03 -2.54 -0.20 0.00 0.70 0.00 0.00 55.95 53.87 3df1 s SER 54 Cb 0.14 -2.47 0.05 0.00 -1.71 0.00 0.00 66.02 62.03 3df1 s SER 54 CO 0.46 -0.99 0.50 -0.44 1.20 0.00 0.00 173.24 173.97 3df1 s SER 55 N 3.56 -0.41 -0.02 5.45 0.01 -1.20 -4.43 113.70 116.67 3df1 s SER 55 Ca 0.45 -0.04 -0.24 0.00 1.31 0.00 0.00 55.95 57.42 3df1 s SER 55 Cb -0.01 0.51 -0.18 0.00 0.21 0.00 0.00 66.02 66.56 3df1 s SER 55 CO -0.00 -0.83 1.14 1.55 0.41 0.00 0.00 173.24 175.51 3df1 h PRO 56 N 2.43 -0.18 -1.32 12.44 0.13 -1.90 -3.25 132.00 140.35 3df1 h PRO 56 Ca -0.33 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.81 3df1 h PRO 56 Cb 1.25 0.04 0.00 0.00 0.13 0.00 0.00 31.00 32.42 3df1 h PRO 56 CO 0.42 0.24 0.00 0.43 -0.23 0.00 0.00 178.00 178.86 3df1 n SER 57 N -4.96 1.38 -0.00 1.44 7.64 -1.26 -2.25 113.62 115.61 3df1 n SER 57 Ca -0.09 -1.03 0.01 0.00 1.01 0.00 0.00 58.87 58.77 3df1 n SER 57 Cb 0.26 -0.26 -0.01 0.00 -1.01 0.00 0.00 64.21 63.19 3df1 n SER 57 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 3df1 n ARG 58 N 0.66 4.99 -2.67 1.43 1.74 -1.23 -5.00 116.66 116.58 3df1 n ARG 58 Ca 0.00 -0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.65 3df1 n ARG 58 Cb 0.24 -0.70 -0.03 0.00 -1.02 0.00 0.00 32.46 30.95 3df1 n ARG 58 CO 0.00 0.00 0.00 -0.65 -1.52 0.00 0.00 177.63 175.46 3df1 s GLN 59 N -1.40 4.50 -0.02 5.56 -0.21 -0.96 -4.93 119.66 122.21 3df1 s GLN 59 Ca 0.00 1.45 0.16 0.00 0.02 0.00 0.00 55.36 57.00 3df1 s GLN 59 Cb 0.02 -3.48 0.49 0.00 1.00 0.00 0.00 33.01 31.03 3df1 s GLN 59 CO 0.09 -0.17 1.41 2.89 -2.12 0.00 0.00 175.29 177.39 3df1 n ARG 60 N 4.31 2.89 0.00 2.91 1.85 -1.26 -5.01 116.66 122.35 3df1 n ARG 60 Ca 0.07 -2.40 0.00 0.00 -1.00 0.00 0.00 57.85 54.52 3df1 n ARG 60 Cb 0.50 -1.46 0.00 0.00 -1.05 0.00 0.00 32.46 30.44 3df1 n ARG 60 CO 0.00 0.00 0.00 0.09 -0.01 0.00 0.00 177.63 177.71 3df1 n ASN 61 N 1.00 0.00 -0.55 2.89 5.03 -1.26 -4.88 115.26 117.49 3df1 n ASN 61 Ca 0.18 0.00 0.00 0.00 0.87 0.00 0.00 54.58 55.63 3df1 n ASN 61 Cb 0.56 0.00 0.00 0.00 -1.02 0.00 0.00 39.78 39.32 3df1 n ASN 61 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 3df1 n ARG 62 N 0.00 -1.52 -1.66 3.52 1.74 -1.26 -4.81 116.66 112.66 3df1 n ARG 62 Ca 0.00 1.15 -0.50 0.00 -0.77 0.00 0.00 57.85 57.73 3df1 n ARG 62 Cb 0.00 -1.35 -0.05 0.00 -1.02 0.00 0.00 32.46 30.04 3df1 n ARG 62 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3df1 h ARG 64 N 6.83 -0.46 0.15 0.00 9.65 -1.57 -0.46 114.38 128.53 3df1 h ARG 64 Ca -0.47 0.03 -0.00 0.00 -1.10 0.00 0.00 59.98 58.44 3df1 h ARG 64 Cb 1.29 0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 29.97 3df1 h ARG 64 CO 0.90 -0.30 -0.15 0.37 2.80 0.00 0.00 179.97 183.58 3df1 h GLN 65 N -0.47 -0.29 0.00 0.20 4.15 -1.90 -3.42 115.11 113.39 3df1 h GLN 65 Ca 0.01 0.02 0.00 0.00 0.77 0.00 0.00 58.65 59.45 3df1 h GLN 65 Cb 0.52 0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.28 3df1 h GLN 65 CO -0.29 -0.19 0.00 0.25 -1.93 0.00 0.00 178.83 176.67 3df1 n THR 66 N -3.22 0.00 0.00 2.39 -2.24 -1.18 -5.06 114.28 104.97 3df1 n THR 66 Ca -0.04 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.74 3df1 n THR 66 Cb 0.14 -0.32 0.00 0.00 -2.10 0.00 0.00 70.33 68.04 3df1 n THR 66 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3df1 n GLY 67 N 2.84 -0.05 3.67 3.38 0.00 -0.19 -4.73 105.19 110.12 3df1 n GLY 67 Ca 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 46.02 45.53 3df1 n GLY 67 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 3df1 n ARG 68 N 0.00 1.94 0.36 1.61 0.63 -1.26 -3.43 116.66 116.51 3df1 n ARG 68 Ca 0.00 0.71 -0.14 0.00 -0.92 0.00 0.00 57.85 57.50 3df1 n ARG 68 Cb 0.00 -2.49 -0.07 0.00 0.45 0.00 0.00 32.46 30.35 3df1 n ARG 68 CO 0.00 0.00 0.00 -1.00 -2.51 0.00 0.00 177.63 174.12 3df1 h PRO 69 N 7.61 -0.88 0.00 -0.14 0.13 -1.93 -1.23 132.00 135.55 3df1 h PRO 69 Ca -0.47 0.06 0.00 0.00 -0.87 0.00 0.00 66.00 64.72 3df1 h PRO 69 Cb 1.28 0.20 0.00 0.00 0.13 0.00 0.00 31.00 32.61 3df1 h PRO 69 CO 0.92 -0.59 0.00 0.72 -0.23 0.00 0.00 178.00 178.82 3df1 n HIS 70 N -4.51 0.00 -1.22 1.56 8.25 -1.26 -4.52 115.22 113.52 3df1 n HIS 70 Ca -0.11 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.01 3df1 n HIS 70 Cb 0.36 0.00 -0.12 0.00 1.12 0.00 0.00 29.99 31.35 3df1 n HIS 70 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 3df1 n GLY 71 N -0.14 -0.39 3.20 -1.41 0.00 -1.26 -4.85 105.19 100.33 3df1 n GLY 71 Ca 0.00 0.95 -0.13 0.00 0.00 0.00 0.00 46.02 46.84 3df1 n GLY 71 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3df1 s PHE 72 N 7.28 -0.31 -0.22 1.61 2.19 -1.26 -3.52 117.98 123.74 3df1 s PHE 72 Ca 1.11 0.74 -0.04 0.00 0.33 0.00 0.00 56.93 59.07 3df1 s PHE 72 Cb -1.04 0.11 0.08 0.00 -1.31 0.00 0.00 43.02 40.86 3df1 s PHE 72 CO 0.41 -0.19 0.10 -0.51 1.83 0.00 0.00 175.22 176.85 3df1 s LEU 73 N -0.05 0.64 0.30 6.12 1.43 -0.91 -4.86 118.68 121.35 3df1 s LEU 73 Ca -0.02 -0.93 0.05 0.00 -1.03 0.00 0.00 54.13 52.20 3df1 s LEU 73 Cb -0.03 -0.36 0.79 0.00 0.03 0.00 0.00 46.19 46.62 3df1 s LEU 73 CO 0.01 -0.38 1.66 0.03 0.23 0.00 0.00 176.35 177.90 3df1 h ARG 74 N 8.37 0.25 -0.09 1.70 3.08 -1.94 1.15 114.38 126.91 3df1 h ARG 74 Ca -0.17 -0.01 0.03 0.00 0.07 0.00 0.00 59.98 59.89 3df1 h ARG 74 Cb 1.09 -0.06 -0.06 0.00 0.08 0.00 0.00 29.97 31.02 3df1 h ARG 74 CO 0.36 0.16 -0.53 -0.22 -1.07 0.00 0.00 179.97 178.67 3df1 h LYS 75 N 0.26 -0.58 0.00 0.04 1.63 -1.97 -3.07 116.57 112.87 3df1 h LYS 75 Ca 0.59 0.04 -0.01 0.00 -0.85 0.00 0.00 60.65 60.41 3df1 h LYS 75 Cb 1.21 0.13 -0.00 0.00 -0.60 0.00 0.00 32.23 32.97 3df1 h LYS 75 CO -0.63 -0.39 -1.21 1.19 -3.45 0.00 0.00 179.45 174.96 3df1 n PHE 76 N -5.39 0.80 -0.96 1.91 3.01 -0.90 -4.97 117.46 110.97 3df1 n PHE 76 Ca -0.06 0.24 0.00 0.00 1.01 0.00 0.00 57.45 58.63 3df1 n PHE 76 Cb 0.38 -0.89 0.00 0.00 -0.01 0.00 0.00 39.48 38.96 3df1 n PHE 76 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 3df1 n GLY 77 N 1.21 0.65 3.95 1.37 0.00 0.39 -4.98 105.19 107.79 3df1 n GLY 77 Ca -0.02 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.79 3df1 n GLY 77 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3df1 s LEU 78 N 0.00 3.17 0.58 0.99 1.02 -1.25 -1.47 118.68 121.72 3df1 s LEU 78 Ca 0.00 -0.86 -0.10 0.00 0.02 0.00 0.00 54.13 53.19 3df1 s LEU 78 Cb 0.00 -1.80 -0.04 0.00 0.02 0.00 0.00 46.19 44.37 3df1 s LEU 78 CO 0.00 -0.99 0.98 -0.94 0.02 0.00 0.00 176.35 175.42 3df1 s SER 79 N -4.36 6.26 0.49 2.29 1.04 -1.25 -2.14 113.70 116.04 3df1 s SER 79 Ca 0.49 1.33 0.29 0.00 0.48 0.00 0.00 55.95 58.54 3df1 s SER 79 Cb -0.05 -2.43 1.38 0.00 0.10 0.00 0.00 66.02 65.02 3df1 s SER 79 CO 0.30 -0.79 1.82 0.08 0.98 0.00 0.00 173.24 175.63 3df1 h ARG 80 N -0.12 0.13 0.14 4.02 0.11 -1.89 -2.16 114.38 114.61 3df1 h ARG 80 Ca -0.45 -0.01 -0.01 0.00 0.10 0.00 0.00 59.98 59.62 3df1 h ARG 80 Cb 1.19 -0.03 0.00 0.00 1.11 0.00 0.00 29.97 32.24 3df1 h ARG 80 CO 0.62 0.09 -0.07 0.82 0.10 0.00 0.00 179.97 181.53 3df1 h ILE 81 N 0.14 0.00 -1.11 0.08 2.04 -1.91 -3.27 117.51 113.47 3df1 h ILE 81 Ca 0.53 -0.50 0.35 0.00 1.00 0.00 0.00 64.86 66.23 3df1 h ILE 81 Cb 1.82 0.00 -0.13 0.00 -0.74 0.00 0.00 36.82 37.77 3df1 h ILE 81 CO -0.10 0.00 0.68 0.11 0.00 0.00 0.00 178.15 178.84 3df1 h LYS 82 N -0.68 0.25 -0.11 2.37 1.79 -1.86 0.47 116.57 118.78 3df1 h LYS 82 Ca -0.02 -0.01 0.03 0.00 -2.18 0.00 0.00 60.65 58.47 3df1 h LYS 82 Cb 0.14 -0.06 -0.04 0.00 -1.58 0.00 0.00 32.23 30.70 3df1 h LYS 82 CO 0.03 0.16 -0.10 0.28 -1.08 0.00 0.00 179.45 178.75 3df1 h VAL 83 N 0.25 0.72 0.28 0.50 2.07 -1.52 -0.83 116.25 117.73 3df1 h VAL 83 Ca 0.74 0.00 0.00 0.00 0.82 0.00 0.00 66.70 68.26 3df1 h VAL 83 Cb 1.94 0.72 -0.02 0.00 -1.52 0.00 0.00 31.29 32.41 3df1 h VAL 83 CO -0.49 0.00 -0.31 -0.09 0.02 0.00 0.00 177.57 176.70 3df1 h ARG 84 N -0.11 -0.61 -0.13 1.57 2.43 -0.13 0.41 114.38 117.80 3df1 h ARG 84 Ca 0.08 0.04 0.04 0.00 -0.81 0.00 0.00 59.98 59.33 3df1 h ARG 84 Cb 0.22 0.14 -0.07 0.00 -0.42 0.00 0.00 29.97 29.85 3df1 h ARG 84 CO -0.18 -0.41 -0.41 0.93 -1.51 0.00 0.00 179.97 178.39 3df1 h GLU 85 N -0.64 -0.46 0.40 0.20 5.08 -1.17 -1.92 114.58 116.07 3df1 h GLU 85 Ca -0.01 0.03 -0.02 0.00 -1.00 0.00 0.00 59.36 58.36 3df1 h GLU 85 Cb 0.59 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.95 3df1 h GLU 85 CO -0.08 -0.31 -0.19 0.00 -1.00 0.00 0.00 179.01 177.43 3df1 h ALA 86 N 0.16 -0.53 0.00 3.43 0.00 -1.07 -2.94 119.26 118.31 3df1 h ALA 86 Ca 0.08 -0.17 0.00 0.00 0.00 0.00 0.00 54.91 54.81 3df1 h ALA 86 Cb 0.62 0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.61 3df1 h ALA 86 CO -0.39 -0.68 0.12 0.00 0.00 0.00 0.00 179.25 178.30 3df1 n ALA 87 N -2.46 0.76 0.03 0.00 0.00 0.14 -0.88 120.51 118.11 3df1 n ALA 87 Ca -0.10 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.37 3df1 n ALA 87 Cb 0.28 -0.76 -0.09 0.00 0.00 0.00 0.00 19.45 18.88 3df1 n ALA 87 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 3df1 n MET 88 N -1.38 0.63 -0.03 0.00 2.00 -0.73 -4.28 117.12 113.33 3df1 n MET 88 Ca 0.00 0.11 -0.03 0.00 0.00 0.00 0.00 57.70 57.77 3df1 n MET 88 Cb 0.12 -1.73 -0.13 0.00 0.00 0.00 0.00 33.22 31.47 3df1 n MET 88 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 175.97 176.51 3df1 n ARG 89 N -2.72 0.65 0.00 0.03 1.74 -0.05 -4.97 116.66 111.33 3df1 n ARG 89 Ca -0.09 0.08 0.00 0.00 -0.77 0.00 0.00 57.85 57.07 3df1 n ARG 89 Cb 0.77 -1.65 0.00 0.00 -1.02 0.00 0.00 32.46 30.55 3df1 n ARG 89 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3df1 n GLY 90 N 1.53 1.69 0.21 -0.13 0.00 -0.90 -5.00 105.19 102.60 3df1 n GLY 90 Ca -0.19 0.00 0.06 0.00 0.00 0.00 0.00 46.02 45.90 3df1 n GLY 90 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3df1 h GLU 91 N 0.08 0.00 -4.96 1.61 4.39 -1.79 -3.40 114.58 110.51 3df1 h GLU 91 Ca 0.00 0.00 -0.66 0.00 0.34 0.00 0.00 59.36 59.04 3df1 h GLU 91 Cb 0.00 0.00 -0.26 0.00 -0.10 0.00 0.00 28.75 28.39 3df1 h GLU 91 CO 0.00 0.27 -0.68 0.42 -1.16 0.00 0.00 179.01 177.86 3df1 s ILE 92 N -4.16 3.70 0.32 3.13 1.01 -1.26 -4.97 121.20 118.97 3df1 s ILE 92 Ca -0.02 -0.44 -0.28 0.00 0.00 0.00 0.00 60.65 59.91 3df1 s ILE 92 Cb 0.14 -2.73 -0.09 0.00 0.01 0.00 0.00 42.46 39.78 3df1 s ILE 92 CO 0.67 0.35 1.13 -2.16 0.00 0.00 0.00 174.94 174.93 3df1 s PRO 93 N 1.52 4.47 0.00 2.79 0.04 -1.26 -3.68 135.00 138.87 3df1 s PRO 93 Ca 0.05 1.83 0.00 0.00 0.04 0.00 0.00 61.00 62.92 3df1 s PRO 93 Cb -0.15 -3.03 0.00 0.00 0.04 0.00 0.00 34.50 31.36 3df1 s PRO 93 CO -0.01 0.05 0.00 0.41 0.04 0.00 0.00 177.00 177.49 3df1 n GLY 94 N 0.97 2.52 3.66 0.56 0.00 -1.26 -4.97 105.19 106.66 3df1 n GLY 94 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3df1 n GLY 94 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3df1 s LEU 95 N 0.00 4.12 0.27 0.99 2.96 -1.24 -5.02 118.68 120.76 3df1 s LEU 95 Ca 0.00 1.19 -0.06 0.00 -0.22 0.00 0.00 54.13 55.04 3df1 s LEU 95 Cb 0.00 -3.31 -0.01 0.00 0.50 0.00 0.00 46.19 43.37 3df1 s LEU 95 CO 0.00 -0.51 0.39 -1.59 -1.32 0.00 0.00 176.35 173.32 3df1 s LYS 96 N 2.67 1.60 -0.39 1.98 -2.85 -1.26 -4.94 119.74 116.55 3df1 s LYS 96 Ca 0.39 -1.54 -0.30 0.00 -1.00 0.00 0.00 55.97 53.52 3df1 s LYS 96 Cb -0.16 0.41 -0.09 0.00 -2.06 0.00 0.00 37.83 35.93 3df1 s LYS 96 CO 0.09 -0.64 2.30 1.63 0.10 0.00 0.00 175.35 178.83 3df1 n LYS 97 N -0.43 1.27 -1.71 1.78 4.76 -1.26 -4.92 118.16 117.65 3df1 n LYS 97 Ca 0.00 0.27 -0.33 0.00 -2.87 0.00 0.00 58.31 55.38 3df1 n LYS 97 Cb 0.63 -2.89 0.05 0.00 -1.84 0.00 0.00 35.03 30.98 3df1 n LYS 97 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3df1 s ALA 98 N 9.02 2.41 -0.29 7.82 0.00 -1.26 -5.05 121.76 134.40 3df1 s ALA 98 Ca 1.06 0.63 -0.19 0.00 0.00 0.00 0.00 51.96 53.46 3df1 s ALA 98 Cb -0.55 -3.35 0.18 0.00 0.00 0.00 0.00 23.12 19.40 3df1 s ALA 98 CO 0.39 -1.38 1.21 -1.54 0.00 0.00 0.00 175.76 174.44 3df1 s SER 99 N -2.43 -0.21 0.00 0.00 1.04 -1.26 -5.33 113.70 105.51 3df1 s SER 99 Ca 0.69 0.36 0.00 0.00 0.48 0.00 0.00 55.95 57.47 3df1 s SER 99 Cb -0.22 0.85 0.00 0.00 0.10 0.00 0.00 66.02 66.74 3df1 s SER 99 CO 0.42 -0.06 0.00 -2.67 0.98 0.00 0.00 173.24 171.91