#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bsu s MET 27 N 0.00 1.27 -0.21 1.57 1.00 -1.26 -4.85 119.30 116.82 3bsu s MET 27 Ca 0.00 -1.60 -0.03 0.00 0.00 0.00 0.00 55.69 54.06 3bsu s MET 27 Cb 0.00 -0.74 -0.00 0.00 0.00 0.00 0.00 34.83 34.08 3bsu s MET 27 CO 0.00 0.01 -0.07 -0.06 0.00 0.00 0.00 175.02 174.90 3bsu s PHE 28 N -3.29 2.93 -0.55 -0.03 0.08 -0.03 -4.66 117.98 112.43 3bsu s PHE 28 Ca 0.24 -1.02 -0.21 0.00 0.12 0.00 0.00 56.93 56.05 3bsu s PHE 28 Cb 0.04 -2.07 0.06 0.00 -0.57 0.00 0.00 43.02 40.48 3bsu s PHE 28 CO 0.06 -0.57 0.77 0.71 -0.10 0.00 0.00 175.22 176.09 3bsu s TYR 29 N 1.40 2.92 -0.11 0.36 1.51 0.16 -1.03 117.35 122.55 3bsu s TYR 29 Ca 0.05 -0.43 -0.21 0.00 -1.01 0.00 0.00 57.07 55.47 3bsu s TYR 29 Cb -0.14 -3.85 -0.04 0.00 -0.11 0.00 0.00 41.96 37.82 3bsu s TYR 29 CO -0.04 -1.24 0.60 0.00 -1.11 0.00 0.00 175.55 173.76 3bsu s ALA 30 N 3.22 3.42 -0.25 3.71 0.00 -0.26 -1.13 121.76 130.46 3bsu s ALA 30 Ca 0.20 -0.05 0.01 0.00 0.00 0.00 0.00 51.96 52.12 3bsu s ALA 30 Cb -0.17 -2.84 0.05 0.00 0.00 0.00 0.00 23.12 20.15 3bsu s ALA 30 CO 0.13 -0.14 -0.10 0.54 0.00 0.00 0.00 175.76 176.19 3bsu s VAL 31 N 0.91 2.40 0.12 0.00 0.11 -0.79 -1.70 120.40 121.45 3bsu s VAL 31 Ca 0.32 -1.37 -0.02 0.00 -2.93 0.00 0.00 61.98 57.98 3bsu s VAL 31 Cb -0.16 -2.30 -0.22 0.00 -1.53 0.00 0.00 36.38 32.17 3bsu s VAL 31 CO 0.14 0.10 1.26 -0.09 -3.33 0.00 0.00 175.10 173.17 3bsu h ARG 32 N 7.88 0.26 -3.21 1.54 2.43 -0.83 -3.06 114.38 119.38 3bsu h ARG 32 Ca -0.26 -0.36 -0.28 0.00 -0.81 0.00 0.00 59.98 58.27 3bsu h ARG 32 Cb 1.07 0.12 -0.34 0.00 -0.42 0.00 0.00 29.97 30.40 3bsu h ARG 32 CO 0.52 1.10 -0.64 1.03 -1.51 0.00 0.00 179.97 180.48 3bsu s ARG 33 N -2.96 0.04 0.00 0.20 3.00 -1.11 -4.92 118.95 113.20 3bsu s ARG 33 Ca -0.04 0.44 0.00 0.00 0.00 0.00 0.00 55.73 56.13 3bsu s ARG 33 Cb 0.09 -0.26 0.00 0.00 0.00 0.00 0.00 34.95 34.78 3bsu s ARG 33 CO 0.86 -0.24 0.00 0.41 0.00 0.00 0.00 175.30 176.33 3bsu n GLY 34 N 4.79 -1.29 0.35 -3.53 0.00 -1.26 -2.14 105.19 102.11 3bsu n GLY 34 Ca -0.15 -0.98 0.09 0.00 0.00 0.00 0.00 46.02 44.98 3bsu n GLY 34 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 3bsu h ARG 35 N 0.00 0.84 -3.15 1.61 3.08 -0.68 -3.39 114.38 112.70 3bsu h ARG 35 Ca 0.00 -0.05 -0.29 0.00 0.07 0.00 0.00 59.98 59.71 3bsu h ARG 35 Cb 0.00 -0.19 -0.35 0.00 0.08 0.00 0.00 29.97 29.51 3bsu h ARG 35 CO 0.00 0.56 -0.64 0.15 -1.07 0.00 0.00 179.97 178.97 3bsu s LYS 36 N -5.93 0.04 0.77 0.04 3.01 -1.26 -5.09 119.74 111.32 3bsu s LYS 36 Ca -0.12 0.50 -0.04 0.00 -1.01 0.00 0.00 55.97 55.30 3bsu s LYS 36 Cb 0.23 -0.27 0.14 0.00 -1.01 0.00 0.00 37.83 36.92 3bsu s LYS 36 CO 0.80 -0.27 1.07 0.95 0.51 0.00 0.00 175.35 178.40 3bsu s THR 37 N 1.99 2.11 0.00 2.17 -4.23 -1.26 -4.85 115.64 111.57 3bsu s THR 37 Ca 0.00 -0.46 0.00 0.00 -1.18 0.00 0.00 61.69 60.05 3bsu s THR 37 Cb -0.12 -2.65 0.00 0.00 1.34 0.00 0.00 72.50 71.07 3bsu s THR 37 CO -0.06 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.63 3bsu n GLY 38 N -3.04 -0.36 3.67 3.99 0.00 -1.16 -4.97 105.19 103.33 3bsu n GLY 38 Ca 0.15 -2.24 -0.35 0.00 0.00 0.00 0.00 46.02 43.59 3bsu n GLY 38 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3bsu s VAL 39 N -0.01 4.77 0.12 1.61 1.01 -1.26 -1.89 120.40 124.76 3bsu s VAL 39 Ca 0.00 -0.05 0.10 0.00 0.00 0.00 0.00 61.98 62.03 3bsu s VAL 39 Cb 0.00 -3.11 -0.04 0.00 0.00 0.00 0.00 36.38 33.23 3bsu s VAL 39 CO 0.00 0.51 -0.24 -0.36 0.00 0.00 0.00 175.10 175.01 3bsu s PHE 40 N -0.05 2.38 -1.37 5.22 0.08 -0.29 -4.93 117.98 119.02 3bsu s PHE 40 Ca 0.06 -0.34 0.26 0.00 0.12 0.00 0.00 56.93 57.03 3bsu s PHE 40 Cb -0.12 -1.28 0.68 0.00 -0.57 0.00 0.00 43.02 41.73 3bsu s PHE 40 CO 0.01 0.35 1.53 1.28 -0.10 0.00 0.00 175.22 178.29 3bsu n LEU 41 N 0.90 0.71 -4.08 -0.37 4.77 -1.26 -0.67 117.00 116.99 3bsu n LEU 41 Ca -0.17 -0.10 -0.08 0.00 -0.03 0.00 0.00 56.01 55.63 3bsu n LEU 41 Cb 0.53 -0.20 -0.10 0.00 -2.33 0.00 0.00 43.42 41.32 3bsu n LEU 41 CO 0.25 0.15 -0.37 0.42 -1.33 0.00 0.00 177.39 176.51 3bsu s THR 42 N -2.75 0.30 0.21 -5.08 -4.23 -1.26 -4.75 115.64 98.08 3bsu s THR 42 Ca 0.18 -1.65 -0.08 0.00 -1.18 0.00 0.00 61.69 58.96 3bsu s THR 42 Cb 0.18 -1.30 0.16 0.00 1.34 0.00 0.00 72.50 72.89 3bsu s THR 42 CO 0.60 -0.87 1.81 -0.25 -0.54 0.00 0.00 174.62 175.38 3bsu h TRP 43 N 3.43 1.14 -0.37 3.99 -0.00 -1.95 -2.17 115.95 120.01 3bsu h TRP 43 Ca -0.34 -0.05 0.07 0.00 -0.00 0.00 0.00 58.89 58.57 3bsu h TRP 43 Cb 1.16 -0.36 -0.06 0.00 -0.00 0.00 0.00 29.16 29.90 3bsu h TRP 43 CO 0.57 0.82 -0.02 -0.91 -0.00 0.00 0.00 178.44 178.90 3bsu h ASN 44 N 1.13 -0.20 -0.26 2.65 -0.26 -1.98 0.80 115.58 117.47 3bsu h ASN 44 Ca 0.28 0.09 -0.07 0.00 -0.56 0.00 0.00 56.30 56.04 3bsu h ASN 44 Cb 0.09 0.17 -0.01 0.00 -1.06 0.00 0.00 38.32 37.52 3bsu h ASN 44 CO -0.04 -0.06 -0.11 -0.33 -1.06 0.00 0.00 177.43 175.83 3bsu h GLU 45 N 0.08 0.54 0.08 0.81 5.08 -1.96 -2.30 114.58 116.89 3bsu h GLU 45 Ca 0.18 -0.23 0.00 0.00 -1.00 0.00 0.00 59.36 58.32 3bsu h GLU 45 Cb 0.26 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.48 3bsu h GLU 45 CO -0.32 0.78 -0.09 0.00 -1.00 0.00 0.00 179.01 178.38 3bsu h ARG 47 N -0.19 0.00 0.00 0.00 2.43 0.64 0.11 114.38 117.37 3bsu h ARG 47 Ca 0.01 0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.16 3bsu h ARG 47 Cb 0.19 0.00 -0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3bsu h ARG 47 CO -0.03 0.00 -0.10 0.00 -1.51 0.00 0.00 179.97 178.33 3bsu h ALA 48 N 1.83 1.01 0.00 2.80 0.00 -0.99 -1.37 119.26 122.54 3bsu h ALA 48 Ca 0.13 -0.09 -0.25 0.00 0.00 0.00 0.00 54.91 54.70 3bsu h ALA 48 Cb 0.54 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.28 3bsu h ALA 48 CO -0.00 0.12 -1.32 1.96 0.00 0.00 0.00 179.25 180.00 3bsu h GLN 49 N 0.00 0.00 0.00 0.00 1.08 -0.75 -3.41 115.11 112.03 3bsu h GLN 49 Ca -0.00 -0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 3bsu h GLN 49 Cb 0.63 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.06 3bsu h GLN 49 CO 0.01 0.77 -1.55 1.33 -0.95 0.00 0.00 178.83 178.44 3bsu n VAL 50 N -3.21 0.00 -1.67 -0.54 0.24 -1.13 0.04 118.33 112.05 3bsu n VAL 50 Ca -0.08 -0.29 -0.45 0.00 -2.04 0.00 0.00 64.34 61.49 3bsu n VAL 50 Cb 0.99 0.23 -0.04 0.00 -1.47 0.00 0.00 33.84 33.56 3bsu n VAL 50 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 3bsu n ASP 51 N -1.92 3.84 -1.48 -1.34 4.64 -0.53 -1.46 116.55 118.30 3bsu n ASP 51 Ca -0.02 0.94 -0.18 0.00 -1.38 0.00 0.00 54.79 54.15 3bsu n ASP 51 Cb 0.32 -1.46 -0.08 0.00 -1.04 0.00 0.00 41.12 38.86 3bsu n ASP 51 CO 0.00 0.00 0.00 0.54 -0.82 0.00 0.00 177.20 176.92 3bsu n ARG 52 N 6.85 -1.44 -3.26 -0.67 1.74 -1.26 -4.94 116.66 113.67 3bsu n ARG 52 Ca 0.21 1.09 -0.42 0.00 -0.77 0.00 0.00 57.85 57.96 3bsu n ARG 52 Cb 0.35 -5.44 -0.08 0.00 -1.02 0.00 0.00 32.46 26.28 3bsu n ARG 52 CO 0.00 0.00 0.00 0.12 -1.52 0.00 0.00 177.63 176.23 3bsu s PHE 53 N -2.53 3.17 0.06 -1.55 2.19 -0.53 -5.02 117.98 113.77 3bsu s PHE 53 Ca 0.00 0.07 -0.36 0.00 0.33 0.00 0.00 56.93 56.98 3bsu s PHE 53 Cb 0.00 -2.92 -0.15 0.00 -1.31 0.00 0.00 43.02 38.64 3bsu s PHE 53 CO 0.00 -0.57 1.53 -0.35 1.83 0.00 0.00 175.22 177.66 3bsu n PRO 54 N 5.72 1.67 -1.88 10.12 -0.04 -1.26 -1.77 135.00 147.57 3bsu n PRO 54 Ca -0.05 0.60 -0.20 0.00 -0.04 0.00 0.00 63.50 63.81 3bsu n PRO 54 Cb 0.49 -2.33 -0.06 0.00 -0.04 0.00 0.00 33.50 31.57 3bsu n PRO 54 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 3bsu n ALA 55 N 3.60 -0.41 -1.51 0.55 0.00 -1.26 -4.93 120.51 116.56 3bsu n ALA 55 Ca 0.19 0.26 -0.37 0.00 0.00 0.00 0.00 53.44 53.52 3bsu n ALA 55 Cb 0.24 -2.02 0.07 0.00 0.00 0.00 0.00 19.45 17.73 3bsu n ALA 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3bsu n ALA 56 N 0.11 -0.02 -3.57 0.00 0.00 -0.73 -4.81 120.51 111.49 3bsu n ALA 56 Ca -0.21 -0.09 -0.24 0.00 0.00 0.00 0.00 53.44 52.90 3bsu n ALA 56 Cb 0.66 -2.11 -0.16 0.00 0.00 0.00 0.00 19.45 17.84 3bsu n ALA 56 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.50 178.00 3bsu s ARG 57 N -3.03 0.11 0.15 0.00 6.06 -0.91 -4.92 118.95 116.41 3bsu s ARG 57 Ca 0.75 -0.04 0.02 0.00 -2.50 0.00 0.00 55.73 53.95 3bsu s ARG 57 Cb -0.38 -1.58 -0.04 0.00 0.06 0.00 0.00 34.95 33.01 3bsu s ARG 57 CO 0.48 -0.71 -0.02 -0.59 -2.50 0.00 0.00 175.30 171.97 3bsu s PHE 58 N 2.19 1.10 -0.26 5.12 -0.12 -1.26 -0.12 117.98 124.64 3bsu s PHE 58 Ca 0.04 -1.00 -0.27 0.00 -0.05 0.00 0.00 56.93 55.65 3bsu s PHE 58 Cb -0.16 -0.63 0.16 0.00 -0.63 0.00 0.00 43.02 41.76 3bsu s PHE 58 CO -0.13 -0.20 1.21 0.21 -0.05 0.00 0.00 175.22 176.26 3bsu s LYS 59 N -3.90 0.30 0.04 1.99 2.20 -0.69 -5.00 119.74 114.68 3bsu s LYS 59 Ca 0.20 0.20 0.00 0.00 -0.36 0.00 0.00 55.97 56.02 3bsu s LYS 59 Cb 0.06 0.14 -0.04 0.00 -1.51 0.00 0.00 37.83 36.48 3bsu s LYS 59 CO 0.01 -0.07 0.15 -1.59 -0.36 0.00 0.00 175.35 173.49 3bsu s LYS 60 N -0.45 3.24 0.15 4.03 -2.85 -1.26 -1.11 119.74 121.49 3bsu s LYS 60 Ca 0.04 -0.48 0.01 0.00 -1.00 0.00 0.00 55.97 54.55 3bsu s LYS 60 Cb -0.03 -2.94 -0.04 0.00 -2.06 0.00 0.00 37.83 32.75 3bsu s LYS 60 CO -0.07 0.62 -0.00 -0.06 0.10 0.00 0.00 175.35 175.94 3bsu s PHE 61 N -1.38 1.10 -0.66 1.78 0.40 -0.20 -4.97 117.98 114.06 3bsu s PHE 61 Ca 0.29 -1.04 0.25 0.00 -0.60 0.00 0.00 56.93 55.84 3bsu s PHE 61 Cb -0.13 -0.63 0.66 0.00 0.51 0.00 0.00 43.02 43.44 3bsu s PHE 61 CO 0.22 -0.25 1.68 0.00 0.70 0.00 0.00 175.22 177.57 3bsu h ALA 62 N 2.77 0.94 -3.25 5.36 0.00 -1.88 -0.04 119.26 123.16 3bsu h ALA 62 Ca -0.36 0.00 -0.29 0.00 0.00 0.00 0.00 54.91 54.26 3bsu h ALA 62 Cb 1.20 0.00 -0.22 0.00 0.00 0.00 0.00 17.79 18.77 3bsu h ALA 62 CO 0.62 0.00 -0.74 0.95 0.00 0.00 0.00 179.25 180.09 3bsu s THR 63 N -3.13 0.56 0.27 0.00 -4.23 -1.26 -4.83 115.64 103.02 3bsu s THR 63 Ca 0.09 -1.02 0.03 0.00 -1.18 0.00 0.00 61.69 59.62 3bsu s THR 63 Cb 0.11 -0.61 0.03 0.00 1.34 0.00 0.00 72.50 73.38 3bsu s THR 63 CO 0.63 -0.33 1.68 -0.08 -0.54 0.00 0.00 174.62 175.97 3bsu h GLU 64 N 4.62 0.40 -0.90 3.99 4.81 -1.94 -2.53 114.58 123.03 3bsu h GLU 64 Ca -0.35 -0.18 -0.01 0.00 -0.13 0.00 0.00 59.36 58.68 3bsu h GLU 64 Cb 1.20 -0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.53 3bsu h GLU 64 CO 0.41 0.71 0.50 0.22 -0.73 0.00 0.00 179.01 180.13 3bsu h ASP 65 N 0.34 1.11 -0.20 1.04 -0.00 -2.00 -0.36 116.42 116.35 3bsu h ASP 65 Ca 0.04 -0.09 -0.06 0.00 -0.00 0.00 0.00 57.03 56.92 3bsu h ASP 65 Cb 0.80 -0.28 -0.02 0.00 -0.00 0.00 0.00 39.33 39.83 3bsu h ASP 65 CO 0.06 0.88 -0.04 -0.08 -0.00 0.00 0.00 179.24 180.06 3bsu h GLU 66 N 1.25 0.52 0.43 0.28 4.81 -1.95 -1.92 114.58 118.00 3bsu h GLU 66 Ca 0.32 -0.12 -0.02 0.00 -0.13 0.00 0.00 59.36 59.40 3bsu h GLU 66 Cb 0.01 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 29.32 3bsu h GLU 66 CO -0.05 0.58 -0.21 0.00 -0.73 0.00 0.00 179.01 178.60 3bsu h ALA 67 N 1.47 -0.58 0.00 2.92 0.00 -0.71 -3.04 119.26 119.32 3bsu h ALA 67 Ca 0.10 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.81 3bsu h ALA 67 Cb 0.39 0.22 -0.00 0.00 0.00 0.00 0.00 17.79 18.40 3bsu h ALA 67 CO 0.02 -0.65 -0.06 -1.49 0.00 0.00 0.00 179.25 177.07 3bsu h TRP 68 N -0.93 0.00 -0.56 0.00 4.06 -1.06 -0.63 115.95 116.83 3bsu h TRP 68 Ca -0.06 0.00 0.04 0.00 2.06 0.00 0.00 58.89 60.93 3bsu h TRP 68 Cb 0.57 0.00 -0.03 0.00 -1.00 0.00 0.00 29.16 28.70 3bsu h TRP 68 CO 0.02 0.06 0.37 0.00 -3.56 0.00 0.00 178.44 175.32 3bsu h ALA 69 N 1.94 1.77 -0.04 1.49 0.00 -1.30 0.47 119.26 123.59 3bsu h ALA 69 Ca -0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 3bsu h ALA 69 Cb 0.10 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.73 3bsu h ALA 69 CO 0.01 0.16 -0.18 0.35 0.00 0.00 0.00 179.25 179.59 3bsu h PHE 70 N 0.60 0.27 -0.63 0.00 3.57 -1.02 -3.28 116.94 116.45 3bsu h PHE 70 Ca 0.23 -0.11 -0.02 0.00 3.53 0.00 0.00 57.97 61.60 3bsu h PHE 70 Cb 0.17 -0.04 -0.03 0.00 2.79 0.00 0.00 35.95 38.83 3bsu h PHE 70 CO -0.00 0.81 0.32 0.28 -2.23 0.00 0.00 178.31 177.49 3bsu h VAL 71 N -0.35 1.21 0.00 1.41 2.07 -0.81 -3.45 116.25 116.33 3bsu h VAL 71 Ca -0.01 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.93 3bsu h VAL 71 Cb 0.83 0.43 0.00 0.00 -1.52 0.00 0.00 31.29 31.03 3bsu h VAL 71 CO 0.04 0.24 0.00 -2.11 0.02 0.00 0.00 177.57 175.76