#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3bsu n SER 25 N 0.00 3.01 -3.05 1.61 7.64 -1.26 -4.48 113.62 117.09 3bsu n SER 25 Ca 0.00 -1.94 -0.16 0.00 1.01 0.00 0.00 58.87 57.79 3bsu n SER 25 Cb 0.00 -0.14 -0.01 0.00 -1.01 0.00 0.00 64.21 63.05 3bsu n SER 25 CO 0.00 0.00 0.00 1.41 -3.01 0.00 0.00 175.04 173.44 3bsu n HIS 26 N 1.24 0.29 -2.39 1.43 -0.00 -1.26 -5.12 115.22 109.41 3bsu n HIS 26 Ca 0.17 -3.52 -0.25 0.00 -0.00 0.00 0.00 57.72 54.13 3bsu n HIS 26 Cb 0.56 -0.33 0.10 0.00 -0.00 0.00 0.00 29.99 30.31 3bsu n HIS 26 CO 0.00 0.00 0.00 -1.64 -0.00 0.00 0.00 176.34 174.70 3bsu s MET 27 N -2.49 1.82 -0.18 -0.41 1.00 -1.26 -4.98 119.30 112.80 3bsu s MET 27 Ca 0.36 -0.72 -0.08 0.00 0.00 0.00 0.00 55.69 55.26 3bsu s MET 27 Cb 0.37 -2.24 -0.04 0.00 0.00 0.00 0.00 34.83 32.92 3bsu s MET 27 CO -0.05 -1.40 0.08 -0.06 0.00 0.00 0.00 175.02 173.58 3bsu s PHE 28 N -3.21 3.29 -0.43 -0.03 0.08 0.34 -4.76 117.98 113.26 3bsu s PHE 28 Ca 0.64 0.14 -0.18 0.00 0.12 0.00 0.00 56.93 57.66 3bsu s PHE 28 Cb -0.07 -2.09 0.03 0.00 -0.57 0.00 0.00 43.02 40.31 3bsu s PHE 28 CO 0.45 0.20 0.47 0.71 -0.10 0.00 0.00 175.22 176.95 3bsu s TYR 29 N 0.32 3.15 -0.25 0.36 1.51 0.35 -1.23 117.35 121.56 3bsu s TYR 29 Ca 0.04 -0.37 -0.16 0.00 -1.01 0.00 0.00 57.07 55.57 3bsu s TYR 29 Cb -0.12 -3.00 -0.04 0.00 -0.11 0.00 0.00 41.96 38.69 3bsu s TYR 29 CO -0.00 -0.75 0.41 0.00 -1.11 0.00 0.00 175.55 174.10 3bsu s ALA 30 N 2.23 3.57 -0.40 3.71 0.00 -0.45 0.52 121.76 130.94 3bsu s ALA 30 Ca 0.13 -0.69 -0.07 0.00 0.00 0.00 0.00 51.96 51.33 3bsu s ALA 30 Cb -0.17 -2.73 0.08 0.00 0.00 0.00 0.00 23.12 20.30 3bsu s ALA 30 CO 0.14 -0.59 0.20 0.08 0.00 0.00 0.00 175.76 175.60 3bsu s VAL 31 N 1.93 3.82 0.01 0.00 1.01 -0.06 -1.26 120.40 125.85 3bsu s VAL 31 Ca 0.17 -1.53 -0.19 0.00 0.00 0.00 0.00 61.98 60.44 3bsu s VAL 31 Cb -0.15 -3.37 -0.29 0.00 0.00 0.00 0.00 36.38 32.57 3bsu s VAL 31 CO 0.09 -0.48 1.03 -0.09 0.00 0.00 0.00 175.10 175.66 3bsu h ARG 32 N 8.26 0.46 -4.14 2.72 2.43 0.80 -2.44 114.38 122.47 3bsu h ARG 32 Ca -0.20 -0.62 -0.51 0.00 -0.81 0.00 0.00 59.98 57.83 3bsu h ARG 32 Cb 1.07 0.21 -0.37 0.00 -0.42 0.00 0.00 29.97 30.46 3bsu h ARG 32 CO 0.71 1.26 -0.80 1.03 -1.51 0.00 0.00 179.97 180.66 3bsu s ARG 33 N -2.86 1.35 0.00 0.20 0.52 -0.65 -4.89 118.95 112.63 3bsu s ARG 33 Ca -0.12 -0.19 0.00 0.00 -0.52 0.00 0.00 55.73 54.90 3bsu s ARG 33 Cb 0.03 -1.45 0.00 0.00 0.52 0.00 0.00 34.95 34.05 3bsu s ARG 33 CO 0.87 -0.26 0.00 0.41 0.02 0.00 0.00 175.30 176.34 3bsu n GLY 34 N 4.91 -0.84 0.42 -3.53 0.00 -1.26 -1.44 105.19 103.44 3bsu n GLY 34 Ca -0.12 -1.01 -0.13 0.00 0.00 0.00 0.00 46.02 44.76 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 -0.53 -5.51 1.61 3.08 -0.15 -3.37 114.38 109.51 3bsu h ARG 35 Ca 0.00 0.04 -0.67 0.00 0.07 0.00 0.00 59.98 59.41 3bsu h ARG 35 Cb 0.00 0.12 -0.29 0.00 0.08 0.00 0.00 29.97 29.88 3bsu h ARG 35 CO 0.00 -0.35 -0.82 0.15 -1.07 0.00 0.00 179.97 177.88 3bsu s LYS 36 N -5.85 3.08 0.45 0.04 -0.14 -1.26 -5.10 119.74 110.96 3bsu s LYS 36 Ca -0.16 -0.79 0.07 0.00 -1.36 0.00 0.00 55.97 53.74 3bsu s LYS 36 Cb 0.09 -2.43 -0.00 0.00 -1.68 0.00 0.00 37.83 33.81 3bsu s LYS 36 CO 0.63 0.26 0.40 0.95 -0.76 0.00 0.00 175.35 176.83 3bsu s THR 37 N 0.18 2.37 -1.60 2.17 -4.23 -1.26 -4.79 115.64 108.48 3bsu s THR 37 Ca -0.11 -1.38 0.00 0.00 -1.18 0.00 0.00 61.69 59.02 3bsu s THR 37 Cb -0.16 -2.75 0.00 0.00 1.34 0.00 0.00 72.50 70.93 3bsu s THR 37 CO 0.06 0.00 0.00 0.61 -0.54 0.00 0.00 174.62 174.75 3bsu n GLY 38 N -1.62 0.56 3.38 3.99 0.00 -0.92 -4.97 105.19 105.61 3bsu n GLY 38 Ca 0.03 -2.04 -0.33 0.00 0.00 0.00 0.00 46.02 43.68 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 -1.12 2.92 0.20 1.61 1.01 -1.26 -0.88 120.40 122.88 3bsu s VAL 39 Ca 0.00 -0.73 0.11 0.00 0.00 0.00 0.00 61.98 61.36 3bsu s VAL 39 Cb 0.00 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.15 3bsu s VAL 39 CO 0.00 0.55 -0.23 -0.36 0.00 0.00 0.00 175.10 175.06 3bsu s PHE 40 N 0.03 2.25 -1.06 5.22 0.08 0.18 -4.92 117.98 119.77 3bsu s PHE 40 Ca -0.05 -0.37 0.22 0.00 0.12 0.00 0.00 56.93 56.85 3bsu s PHE 40 Cb -0.15 -1.11 -0.00 0.00 -0.57 0.00 0.00 43.02 41.19 3bsu s PHE 40 CO 0.04 0.50 1.06 1.28 -0.10 0.00 0.00 175.22 178.01 3bsu n LEU 41 N 0.19 0.91 -4.12 -0.37 4.77 -1.26 0.13 117.00 117.25 3bsu n LEU 41 Ca -0.12 -0.37 -0.15 0.00 -0.03 0.00 0.00 56.01 55.34 3bsu n LEU 41 Cb 0.56 -0.07 -0.11 0.00 -2.33 0.00 0.00 43.42 41.47 3bsu n LEU 41 CO 0.30 0.22 -0.42 0.42 -1.33 0.00 0.00 177.39 176.58 3bsu s THR 42 N -2.97 0.79 0.14 -5.08 -4.23 -1.26 -4.84 115.64 98.19 3bsu s THR 42 Ca 0.10 -1.30 -0.16 0.00 -1.18 0.00 0.00 61.69 59.15 3bsu s THR 42 Cb 0.17 -0.95 0.00 0.00 1.34 0.00 0.00 72.50 73.06 3bsu s THR 42 CO 0.80 -0.40 1.70 -0.25 -0.54 0.00 0.00 174.62 175.93 3bsu h TRP 43 N 4.17 0.61 -0.63 3.99 -0.00 -1.95 -1.74 115.95 120.40 3bsu h TRP 43 Ca -0.37 -0.04 0.11 0.00 -0.00 0.00 0.00 58.89 58.58 3bsu h TRP 43 Cb 1.19 -0.19 -0.12 0.00 -0.00 0.00 0.00 29.16 30.05 3bsu h TRP 43 CO 0.64 0.53 -0.36 -0.97 -0.00 0.00 0.00 178.44 178.27 3bsu h ASN 44 N 0.52 -1.27 -0.34 2.65 -0.73 -1.98 1.41 115.58 115.84 3bsu h ASN 44 Ca 0.14 0.24 -0.06 0.00 1.87 0.00 0.00 56.30 58.49 3bsu h ASN 44 Cb 0.16 0.62 -0.02 0.00 0.27 0.00 0.00 38.32 39.35 3bsu h ASN 44 CO -0.01 -0.31 0.03 -0.08 -0.37 0.00 0.00 177.43 176.69 3bsu h GLU 45 N -0.16 0.68 -0.04 6.67 4.57 -1.95 -2.20 114.58 122.14 3bsu h GLU 45 Ca 0.23 -0.16 -0.03 0.00 -1.18 0.00 0.00 59.36 58.23 3bsu h GLU 45 Cb 0.56 -0.09 0.00 0.00 -0.16 0.00 0.00 28.75 29.05 3bsu h GLU 45 CO -0.71 0.68 -0.08 0.00 -1.18 0.00 0.00 179.01 177.71 3bsu h ARG 47 N -0.39 0.50 0.00 0.00 2.43 0.19 0.21 114.38 117.32 3bsu h ARG 47 Ca 0.00 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 3bsu h ARG 47 Cb 0.66 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 30.10 3bsu h ARG 47 CO 0.02 0.33 0.00 0.00 -1.51 0.00 0.00 179.97 178.81 3bsu h ALA 48 N 1.62 1.00 0.00 2.80 0.00 -1.35 -1.36 119.26 121.97 3bsu h ALA 48 Ca 0.54 0.00 -0.29 0.00 0.00 0.00 0.00 54.91 55.16 3bsu h ALA 48 Cb 1.18 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.92 3bsu h ALA 48 CO -0.27 0.00 -1.89 1.04 0.00 0.00 0.00 179.25 178.13 3bsu n GLN 49 N -2.82 0.65 -0.09 0.00 1.13 0.72 -4.68 117.38 112.30 3bsu n GLN 49 Ca 0.00 0.18 -0.11 0.00 -1.94 0.00 0.00 57.00 55.13 3bsu n GLN 49 Cb 0.22 -1.70 -0.10 0.00 0.11 0.00 0.00 30.24 28.77 3bsu n GLN 49 CO 0.00 0.00 0.00 1.33 -1.44 0.00 0.00 177.06 176.95 3bsu n VAL 50 N -2.91 1.05 -1.64 5.09 0.24 -1.12 0.59 118.33 119.63 3bsu n VAL 50 Ca -0.21 -0.51 -0.47 0.00 -2.04 0.00 0.00 64.34 61.12 3bsu n VAL 50 Cb 1.05 -0.92 -0.04 0.00 -1.47 0.00 0.00 33.84 32.46 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 -2.83 2.48 -2.17 -1.34 -0.08 -0.52 -0.19 116.55 111.91 3bsu n ASP 51 Ca -0.29 1.12 -0.20 0.00 -1.51 0.00 0.00 54.79 53.91 3bsu n ASP 51 Cb 0.91 -1.36 -0.03 0.00 2.34 0.00 0.00 41.12 42.98 3bsu n ASP 51 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 3bsu n ARG 52 N 2.47 -1.66 -4.29 -0.67 1.74 -1.26 -4.98 116.66 108.01 3bsu n ARG 52 Ca 0.15 1.02 -0.35 0.00 -0.77 0.00 0.00 57.85 57.90 3bsu n ARG 52 Cb 0.28 -5.59 -0.10 0.00 -1.02 0.00 0.00 32.46 26.03 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 -2.90 3.17 -0.03 -1.55 2.19 0.74 -5.07 117.98 114.53 3bsu s PHE 53 Ca 0.00 0.08 -0.30 0.00 0.33 0.00 0.00 56.93 57.04 3bsu s PHE 53 Cb 0.00 -1.88 -0.05 0.00 -1.31 0.00 0.00 43.02 39.78 3bsu s PHE 53 CO 0.00 0.32 1.42 -1.25 1.83 0.00 0.00 175.22 177.54 3bsu s PRO 54 N -0.40 4.26 -1.43 10.12 0.04 -1.26 -3.13 135.00 143.20 3bsu s PRO 54 Ca 0.08 1.96 -0.02 0.00 0.04 0.00 0.00 61.00 63.05 3bsu s PRO 54 Cb -0.12 -3.67 0.00 0.00 0.04 0.00 0.00 34.50 30.76 3bsu s PRO 54 CO 0.02 -0.64 0.31 0.00 0.04 0.00 0.00 177.00 176.73 3bsu n ALA 55 N 5.83 -0.71 -1.66 8.56 0.00 -1.26 -4.93 120.51 126.34 3bsu n ALA 55 Ca 0.14 0.21 -0.46 0.00 0.00 0.00 0.00 53.44 53.33 3bsu n ALA 55 Cb 0.44 -2.84 -0.03 0.00 0.00 0.00 0.00 19.45 17.02 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 -2.72 0.81 -3.88 0.00 0.00 -1.18 -4.80 120.51 108.74 3bsu n ALA 56 Ca -0.15 0.42 -0.29 0.00 0.00 0.00 0.00 53.44 53.43 3bsu n ALA 56 Cb 0.63 -2.24 -0.16 0.00 0.00 0.00 0.00 19.45 17.68 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 -0.29 1.35 0.12 0.00 6.06 -0.52 -4.90 118.95 120.77 3bsu s ARG 57 Ca 0.70 -0.69 -0.17 0.00 -2.50 0.00 0.00 55.73 53.06 3bsu s ARG 57 Cb -0.69 -2.27 0.04 0.00 0.06 0.00 0.00 34.95 32.09 3bsu s ARG 57 CO 0.49 -0.54 0.43 -0.59 -2.50 0.00 0.00 175.30 172.58 3bsu s PHE 58 N 1.58 -0.25 -0.15 5.12 -0.12 -1.26 0.13 117.98 123.03 3bsu s PHE 58 Ca -0.02 -0.01 -0.30 0.00 -0.05 0.00 0.00 56.93 56.54 3bsu s PHE 58 Cb -0.17 0.29 0.12 0.00 -0.63 0.00 0.00 43.02 42.63 3bsu s PHE 58 CO -0.07 -0.70 0.95 0.21 -0.05 0.00 0.00 175.22 175.56 3bsu s LYS 59 N -3.61 0.66 -0.06 1.99 2.20 -0.39 -4.99 119.74 115.53 3bsu s LYS 59 Ca 0.02 0.18 -0.04 0.00 -0.36 0.00 0.00 55.97 55.77 3bsu s LYS 59 Cb 0.01 0.31 -0.04 0.00 -1.51 0.00 0.00 37.83 36.60 3bsu s LYS 59 CO -0.11 -0.20 0.14 -1.59 -0.36 0.00 0.00 175.35 173.23 3bsu s LYS 60 N -1.06 3.38 0.09 4.03 -2.85 -1.26 -1.34 119.74 120.72 3bsu s LYS 60 Ca -0.03 -0.26 0.03 0.00 -1.00 0.00 0.00 55.97 54.71 3bsu s LYS 60 Cb -0.01 -3.10 -0.04 0.00 -2.06 0.00 0.00 37.83 32.63 3bsu s LYS 60 CO 0.03 0.72 -0.08 -0.06 0.10 0.00 0.00 175.35 176.06 3bsu s PHE 61 N -1.16 0.93 0.29 1.78 0.40 -0.36 -4.92 117.98 114.94 3bsu s PHE 61 Ca 0.21 -0.76 0.00 0.00 -0.60 0.00 0.00 56.93 55.78 3bsu s PHE 61 Cb -0.12 -0.53 0.43 0.00 0.51 0.00 0.00 43.02 43.31 3bsu s PHE 61 CO 0.11 -0.08 1.81 0.00 0.70 0.00 0.00 175.22 177.77 3bsu h ALA 62 N 3.38 1.21 -3.12 5.36 0.00 -1.93 0.98 119.26 125.14 3bsu h ALA 62 Ca -0.36 -0.23 -0.59 0.00 0.00 0.00 0.00 54.91 53.73 3bsu h ALA 62 Cb 1.18 -0.19 -0.19 0.00 0.00 0.00 0.00 17.79 18.59 3bsu h ALA 62 CO 0.57 0.53 -0.81 0.95 0.00 0.00 0.00 179.25 180.49 3bsu s THR 63 N -5.06 2.09 0.24 0.00 -4.23 -1.26 -4.66 115.64 102.75 3bsu s THR 63 Ca -0.09 -1.95 -0.06 0.00 -1.18 0.00 0.00 61.69 58.41 3bsu s THR 63 Cb 0.15 -1.97 0.21 0.00 1.34 0.00 0.00 72.50 72.23 3bsu s THR 63 CO 0.79 -0.19 1.86 -0.08 -0.54 0.00 0.00 174.62 176.46 3bsu h GLU 64 N 3.29 0.97 -0.45 3.99 4.81 -1.97 -2.13 114.58 123.09 3bsu h GLU 64 Ca -0.45 -0.06 0.06 0.00 -0.13 0.00 0.00 59.36 58.78 3bsu h GLU 64 Cb 1.21 -0.22 -0.05 0.00 0.63 0.00 0.00 28.75 30.32 3bsu h GLU 64 CO 0.48 0.64 0.16 -0.44 -0.73 0.00 0.00 179.01 179.13 3bsu h ASP 65 N 1.00 0.18 -0.66 1.04 3.45 -1.99 0.19 116.42 119.63 3bsu h ASP 65 Ca 0.36 0.05 -0.06 0.00 0.43 0.00 0.00 57.03 57.81 3bsu h ASP 65 Cb 0.11 0.03 -0.03 0.00 -0.56 0.00 0.00 39.33 38.89 3bsu h ASP 65 CO -0.15 0.13 0.19 -0.33 -1.57 0.00 0.00 179.24 177.51 3bsu h GLU 66 N 0.34 1.04 -0.44 3.56 5.08 -1.91 -0.53 114.58 121.72 3bsu h GLU 66 Ca 0.21 -0.24 -0.00 0.00 -1.00 0.00 0.00 59.36 58.33 3bsu h GLU 66 Cb 0.20 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.29 3bsu h GLU 66 CO -0.21 0.92 0.26 0.00 -1.00 0.00 0.00 179.01 178.98 3bsu h ALA 67 N 1.07 0.56 0.00 3.43 0.00 -0.67 -1.82 119.26 121.83 3bsu h ALA 67 Ca 0.21 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 54.96 3bsu h ALA 67 Cb 0.33 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3bsu h ALA 67 CO -0.00 0.05 -0.48 -1.49 0.00 0.00 0.00 179.25 177.33 3bsu h TRP 68 N 0.58 0.00 -0.50 0.00 4.06 -0.35 -2.45 115.95 117.30 3bsu h TRP 68 Ca 0.16 0.00 -0.10 0.00 2.06 0.00 0.00 58.89 61.01 3bsu h TRP 68 Cb -0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 29.16 28.14 3bsu h TRP 68 CO -0.03 0.48 -0.09 0.00 -3.56 0.00 0.00 178.44 175.24 3bsu h ALA 69 N 1.52 0.89 -0.40 1.49 0.00 -0.64 -2.64 119.26 119.48 3bsu h ALA 69 Ca -0.00 -0.33 -0.10 0.00 0.00 0.00 0.00 54.91 54.47 3bsu h ALA 69 Cb 0.89 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 3bsu h ALA 69 CO 0.06 0.64 -0.17 0.35 0.00 0.00 0.00 179.25 180.13 3bsu h PHE 70 N 0.83 0.86 -0.00 0.00 3.57 -1.16 -2.81 116.94 118.22 3bsu h PHE 70 Ca 0.14 -0.18 -0.02 0.00 3.53 0.00 0.00 57.97 61.44 3bsu h PHE 70 Cb 0.61 -0.21 -0.00 0.00 2.79 0.00 0.00 35.95 39.14 3bsu h PHE 70 CO 0.04 0.88 -0.09 0.28 -2.23 0.00 0.00 178.31 177.19 3bsu h VAL 71 N 0.68 1.07 -0.88 1.41 2.07 -1.10 -3.09 116.25 116.41 3bsu h VAL 71 Ca 0.10 -0.32 -0.61 0.00 0.82 0.00 0.00 66.70 66.69 3bsu h VAL 71 Cb 0.67 1.17 -0.35 0.00 -1.52 0.00 0.00 31.29 31.26 3bsu h VAL 71 CO 0.05 0.09 0.12 0.54 0.02 0.00 0.00 177.57 178.39 3bsu n ARG 72 N -4.43 3.08 0.00 1.57 1.74 -1.05 -4.74 116.66 112.83 3bsu n ARG 72 Ca -0.03 -3.67 0.08 0.00 -0.77 0.00 0.00 57.85 53.46 3bsu n ARG 72 Cb 0.17 -2.28 0.06 0.00 -1.02 0.00 0.00 32.46 29.40 3bsu n ARG 72 CO 0.00 0.00 0.00 1.63 -1.52 0.00 0.00 177.63 177.74