#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i1q s LYS 4 N 0.00 0.91 0.01 0.38 0.00 -1.26 -5.10 119.74 114.68 3i1q s LYS 4 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 55.97 55.50 3i1q s LYS 4 Cb 0.00 -0.88 -0.01 0.00 0.00 0.00 0.00 37.83 36.94 3i1q s LYS 4 CO 0.00 0.24 -0.03 0.14 0.00 0.00 0.00 175.35 175.70 3i1q s VAL 5 N -0.40 0.16 -0.31 1.79 -7.23 -1.26 -5.12 120.40 108.03 3i1q s VAL 5 Ca 0.03 -0.46 -0.02 0.00 -1.81 0.00 0.00 61.98 59.72 3i1q s VAL 5 Cb -0.05 -0.21 0.12 0.00 0.56 0.00 0.00 36.38 36.79 3i1q s VAL 5 CO -0.00 -0.19 0.19 -0.13 -0.31 0.00 0.00 175.10 174.66 3i1q s ARG 6 N -0.69 0.32 0.45 4.82 0.52 -1.26 -5.14 118.95 117.97 3i1q s ARG 6 Ca -0.06 -0.65 -0.16 0.00 -0.52 0.00 0.00 55.73 54.33 3i1q s ARG 6 Cb -0.05 -1.07 -0.08 0.00 0.52 0.00 0.00 34.95 34.27 3i1q s ARG 6 CO -0.00 -1.07 0.91 -1.21 0.02 0.00 0.00 175.30 173.94 3i1q s GLU 7 N 1.88 3.99 0.00 3.54 0.41 -1.26 -5.08 118.70 122.19 3i1q s GLU 7 Ca 0.12 0.87 0.00 0.00 -0.41 0.00 0.00 54.97 55.54 3i1q s GLU 7 Cb -0.17 -2.23 0.00 0.00 -1.78 0.00 0.00 34.13 29.95 3i1q s GLU 7 CO -0.26 -0.12 0.00 0.09 -0.49 0.00 0.00 175.26 174.48 3i1q n ASN 8 N -1.17 0.00 0.08 -0.19 5.03 -1.26 -5.03 115.26 112.73 3i1q n ASN 8 Ca 0.06 0.00 -0.18 0.00 0.87 0.00 0.00 54.58 55.32 3i1q n ASN 8 Cb 0.54 0.00 -0.14 0.00 -1.02 0.00 0.00 39.78 39.15 3i1q n ASN 8 CO 0.00 0.00 0.00 1.05 -1.83 0.00 0.00 177.26 176.48 3i1q h GLU 9 N 0.00 0.30 -4.17 3.52 4.11 -2.08 -3.43 114.58 112.83 3i1q h GLU 9 Ca 0.00 -0.51 -0.75 0.00 0.07 0.00 0.00 59.36 58.17 3i1q h GLU 9 Cb 0.00 0.19 -0.23 0.00 0.50 0.00 0.00 28.75 29.21 3i1q h GLU 9 CO 0.00 1.19 -0.13 -1.25 0.07 0.00 0.00 179.01 178.89 3i1q s PRO 10 N -2.62 3.06 0.00 1.06 0.05 -1.26 -4.98 135.00 130.31 3i1q s PRO 10 Ca -0.09 -1.72 0.00 0.00 0.05 0.00 0.00 61.00 59.24 3i1q s PRO 10 Cb 0.06 -4.31 0.00 0.00 0.05 0.00 0.00 34.50 30.30 3i1q s PRO 10 CO 0.87 -1.36 0.00 1.97 0.05 0.00 0.00 177.00 178.53 3i1q n PHE 11 N 5.31 0.00 -0.00 0.56 1.16 -1.26 -5.04 117.46 118.19 3i1q n PHE 11 Ca -0.10 0.00 0.00 0.00 -1.87 0.00 0.00 57.45 55.48 3i1q n PHE 11 Cb 0.41 0.00 0.00 0.00 -1.61 0.00 0.00 39.48 38.28 3i1q n PHE 11 CO 0.00 0.00 0.00 -3.47 -1.87 0.00 0.00 176.76 171.42 3i1q n ASP 12 N 1.27 0.00 -4.39 5.98 4.64 -1.26 -5.12 116.55 117.67 3i1q n ASP 12 Ca 0.00 -0.00 -0.30 0.00 -1.38 0.00 0.00 54.79 53.10 3i1q n ASP 12 Cb 0.00 0.00 -0.14 0.00 -1.04 0.00 0.00 41.12 39.94 3i1q n ASP 12 CO 0.00 0.00 0.00 0.54 -0.82 0.00 0.00 177.20 176.92 3i1q s VAL 13 N 0.00 2.41 0.00 5.18 0.11 -1.26 -5.07 120.40 121.77 3i1q s VAL 13 Ca 0.00 -1.29 0.00 0.00 -2.93 0.00 0.00 61.98 57.76 3i1q s VAL 13 Cb 0.00 -1.97 0.00 0.00 -1.53 0.00 0.00 36.38 32.88 3i1q s VAL 13 CO 0.00 0.37 0.81 0.00 -3.33 0.00 0.00 175.10 172.95 3i1q n ALA 14 N 1.73 -0.08 -1.64 1.54 0.00 -1.26 -4.85 120.51 115.95 3i1q n ALA 14 Ca -0.17 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.16 3i1q n ALA 14 Cb 0.52 0.30 -0.03 0.00 0.00 0.00 0.00 19.45 20.24 3i1q n ALA 14 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 3i1q n LEU 15 N -2.03 -1.08 -4.29 0.00 4.77 -1.26 -4.95 117.00 108.17 3i1q n LEU 15 Ca 0.00 0.18 -0.44 0.00 -0.03 0.00 0.00 56.01 55.73 3i1q n LEU 15 Cb 0.00 -1.82 -0.02 0.00 -2.33 0.00 0.00 43.42 39.25 3i1q n LEU 15 CO 0.00 -0.44 0.59 -0.60 -1.33 0.00 0.00 177.39 175.61 3i1q s ARG 16 N -3.53 3.83 -0.13 3.23 3.52 -1.26 -4.77 118.95 119.84 3i1q s ARG 16 Ca 0.00 -3.02 0.07 0.00 -0.13 0.00 0.00 55.73 52.65 3i1q s ARG 16 Cb 0.00 -4.39 0.43 0.00 -1.56 0.00 0.00 34.95 29.43 3i1q s ARG 16 CO 0.00 -1.25 1.18 0.54 -0.81 0.00 0.00 175.30 174.95 3i1q n ARG 17 N 2.98 2.96 0.16 5.12 1.74 -1.26 -4.23 116.66 124.13 3i1q n ARG 17 Ca 0.20 -1.65 0.03 0.00 -0.77 0.00 0.00 57.85 55.67 3i1q n ARG 17 Cb 0.41 -1.89 0.15 0.00 -1.02 0.00 0.00 32.46 30.11 3i1q n ARG 17 CO 0.00 0.00 0.00 0.35 -1.52 0.00 0.00 177.63 176.46 3i1q h PHE 18 N 1.99 0.00 0.00 -1.55 -0.00 -2.01 -2.70 116.94 112.67 3i1q h PHE 18 Ca 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.99 3i1q h PHE 18 Cb 1.33 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.28 3i1q h PHE 18 CO 0.59 0.47 -0.91 1.63 -0.00 0.00 0.00 178.31 180.09 3i1q n LYS 19 N -3.35 0.21 0.00 1.11 4.76 -1.26 -3.48 118.16 116.16 3i1q n LYS 19 Ca 0.01 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.45 3i1q n LYS 19 Cb 0.65 -1.57 0.00 0.00 -1.84 0.00 0.00 35.03 32.26 3i1q n LYS 19 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 3i1q n ARG 20 N -1.85 0.95 0.00 1.97 5.12 -1.02 -3.44 116.66 118.39 3i1q n ARG 20 Ca 0.03 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.95 3i1q n ARG 20 Cb 0.41 -1.36 0.00 0.00 -1.16 0.00 0.00 32.46 30.35 3i1q n ARG 20 CO 0.00 0.00 0.00 0.45 -1.93 0.00 0.00 177.63 176.15 3i1q n SER 21 N 0.15 1.06 0.16 0.55 2.88 -1.23 -5.06 113.62 112.13 3i1q n SER 21 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 3i1q n SER 21 Cb 0.30 0.13 0.00 0.00 -0.75 0.00 0.00 64.21 63.89 3i1q n SER 21 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 3i1q n GLU 23 N -3.43 3.54 0.00 0.00 1.02 -1.25 -4.29 120.64 116.24 3i1q n GLU 23 Ca 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.14 3i1q n GLU 23 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.42 3i1q n GLU 23 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3i1q n LYS 24 N 0.00 0.00 0.00 3.49 4.81 -1.26 -0.03 118.16 125.17 3i1q n LYS 24 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3i1q n LYS 24 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 3i1q n LYS 24 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 3i1q n ALA 25 N 5.90 0.79 -0.18 3.14 0.00 -1.26 0.72 120.51 129.62 3i1q n ALA 25 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.36 3i1q n ALA 25 Cb 0.00 -0.73 0.01 0.00 0.00 0.00 0.00 19.45 18.73 3i1q n ALA 25 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 177.50 178.28 3i1q h GLY 26 N 0.00 0.83 0.00 0.00 0.00 -0.64 -3.23 103.07 100.03 3i1q h GLY 26 Ca 0.00 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 46.85 3i1q h GLY 26 CO 0.00 0.45 0.00 -0.62 0.00 0.00 0.00 176.54 176.37 3i1q n VAL 27 N -4.52 0.00 -0.02 4.60 0.31 0.10 -4.64 118.33 114.17 3i1q n VAL 27 Ca 0.02 -0.20 -0.21 0.00 -0.01 0.00 0.00 64.34 63.94 3i1q n VAL 27 Cb 0.18 1.50 -0.14 0.00 -0.91 0.00 0.00 33.84 34.48 3i1q n VAL 27 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 3i1q n LEU 28 N -0.06 2.64 0.15 7.52 4.77 0.22 -3.52 117.00 128.73 3i1q n LEU 28 Ca 0.00 0.16 0.12 0.00 -0.03 0.00 0.00 56.01 56.26 3i1q n LEU 28 Cb 0.13 -1.05 0.54 0.00 -2.33 0.00 0.00 43.42 40.71 3i1q n LEU 28 CO 0.00 0.86 0.87 0.00 -1.33 0.00 0.00 177.39 177.79 3i1q h ALA 29 N 0.09 1.00 0.00 -1.18 0.00 -1.69 -3.21 119.26 114.26 3i1q h ALA 29 Ca -0.45 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.46 3i1q h ALA 29 Cb 2.02 0.00 0.00 0.00 0.00 0.00 0.00 17.79 19.81 3i1q h ALA 29 CO 0.06 0.00 -0.00 1.49 0.00 0.00 0.00 179.25 180.80 3i1q h GLU 30 N 0.00 0.00 -3.59 0.00 4.81 -1.75 -3.40 114.58 110.66 3i1q h GLU 30 Ca 0.00 -0.00 -0.71 0.00 -0.13 0.00 0.00 59.36 58.51 3i1q h GLU 30 Cb 0.29 0.00 -0.34 0.00 0.63 0.00 0.00 28.75 29.34 3i1q h GLU 30 CO 0.00 0.84 -0.25 0.08 -0.73 0.00 0.00 179.01 178.95 3i1q s VAL 31 N -2.85 4.13 0.00 0.32 1.01 -1.21 -4.63 120.40 117.17 3i1q s VAL 31 Ca -0.18 -2.97 0.00 0.00 0.00 0.00 0.00 61.98 58.83 3i1q s VAL 31 Cb -0.02 -3.64 0.00 0.00 0.00 0.00 0.00 36.38 32.72 3i1q s VAL 31 CO 0.69 -0.93 0.48 -1.14 0.00 0.00 0.00 175.10 174.20 3i1q n ARG 32 N 3.45 0.00 -2.69 2.72 0.63 -1.26 -4.89 116.66 114.62 3i1q n ARG 32 Ca 0.10 -0.47 0.01 0.00 -0.92 0.00 0.00 57.85 56.57 3i1q n ARG 32 Cb 0.39 -0.43 0.01 0.00 0.45 0.00 0.00 32.46 32.88 3i1q n ARG 32 CO 0.00 0.00 0.00 -2.13 -2.51 0.00 0.00 177.63 172.99 3i1q n ARG 33 N 0.00 0.13 0.00 -0.14 0.63 -1.26 -5.17 116.66 110.85 3i1q n ARG 33 Ca 0.00 -0.41 0.00 0.00 -0.92 0.00 0.00 57.85 56.52 3i1q n ARG 33 Cb 0.52 0.63 0.00 0.00 0.45 0.00 0.00 32.46 34.06 3i1q n ARG 33 CO 0.00 0.00 0.00 0.54 -2.51 0.00 0.00 177.63 175.66 3i1q n ARG 34 N -0.37 0.00 -1.90 -0.14 1.74 -1.26 -4.77 116.66 109.97 3i1q n ARG 34 Ca 0.01 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.67 3i1q n ARG 34 Cb 0.25 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 31.69 3i1q n ARG 34 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3i1q n GLU 35 N 0.00 2.92 0.00 5.56 -0.58 -1.26 -4.90 120.64 122.38 3i1q n GLU 35 Ca 0.00 -2.74 0.00 0.00 -0.42 0.00 0.00 57.16 54.00 3i1q n GLU 35 Cb 0.00 -3.32 0.00 0.00 -0.57 0.00 0.00 31.44 27.55 3i1q n GLU 35 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 3i1q n PHE 36 N 6.50 0.00 0.00 -0.32 3.72 -1.26 -4.72 117.46 121.38 3i1q n PHE 36 Ca 0.51 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.91 3i1q n PHE 36 Cb 0.40 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.94 3i1q n PHE 36 CO 0.00 0.00 0.00 0.66 -0.05 0.00 0.00 176.76 177.37 3i1q n TYR 37 N -0.18 0.00 -1.33 1.38 4.02 -1.26 -3.72 117.16 116.07 3i1q n TYR 37 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 57.90 57.66 3i1q n TYR 37 Cb 0.00 0.00 -0.06 0.00 -0.02 0.00 0.00 39.34 39.26 3i1q n TYR 37 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24 3i1q n GLU 38 N 0.00 2.25 -0.05 -0.72 4.71 -1.26 -3.89 120.64 121.68 3i1q n GLU 38 Ca 0.00 -2.01 -0.10 0.00 -0.01 0.00 0.00 57.16 55.04 3i1q n GLU 38 Cb 0.00 -2.05 -0.03 0.00 -1.01 0.00 0.00 31.44 28.35 3i1q n GLU 38 CO 0.00 0.00 0.00 1.17 0.09 0.00 0.00 177.13 178.39 3i1q n LYS 39 N 1.08 0.19 -0.13 3.49 3.00 -1.24 -4.63 118.16 119.93 3i1q n LYS 39 Ca 0.45 0.08 0.11 0.00 -0.00 0.00 0.00 58.31 58.95 3i1q n LYS 39 Cb 0.61 -0.85 0.45 0.00 0.00 0.00 0.00 35.03 35.25 3i1q n LYS 39 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.40 176.40 3i1q h PRO 40 N -0.31 0.50 -0.09 1.64 0.13 -1.89 1.03 132.00 133.01 3i1q h PRO 40 Ca -0.23 -0.03 0.02 0.00 -0.87 0.00 0.00 66.00 64.89 3i1q h PRO 40 Cb 1.21 -0.11 -0.00 0.00 0.13 0.00 0.00 31.00 32.22 3i1q h PRO 40 CO -0.13 0.33 0.48 1.79 -0.23 0.00 0.00 178.00 180.24 3i1q h THR 41 N 0.52 0.05 0.00 1.56 1.35 -1.82 0.66 112.91 115.23 3i1q h THR 41 Ca 0.30 0.00 -0.24 0.00 -0.55 0.00 0.00 66.41 65.92 3i1q h THR 41 Cb 0.50 0.54 -0.04 0.00 -1.73 0.00 0.00 68.15 67.42 3i1q h THR 41 CO -0.10 0.00 -1.87 0.35 -0.25 0.00 0.00 175.52 173.66 3i1q n THR 42 N -2.94 0.86 0.00 6.82 -2.24 0.83 -4.41 114.28 113.20 3i1q n THR 42 Ca 0.00 -0.29 0.00 0.00 -2.27 0.00 0.00 64.05 61.50 3i1q n THR 42 Cb 0.55 -1.30 0.00 0.00 -2.10 0.00 0.00 70.33 67.48 3i1q n THR 42 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 3i1q n GLU 43 N -3.24 0.00 0.00 -0.78 -0.58 0.32 -1.17 120.64 115.18 3i1q n GLU 43 Ca -0.28 0.39 0.00 0.00 -0.42 0.00 0.00 57.16 56.84 3i1q n GLU 43 Cb 0.76 -1.19 0.00 0.00 -0.57 0.00 0.00 31.44 30.44 3i1q n GLU 43 CO 0.00 0.00 0.00 0.54 -0.48 0.00 0.00 177.13 177.19 3i1q n ARG 44 N -1.35 0.76 -0.10 3.49 3.00 0.06 -0.63 116.66 121.89 3i1q n ARG 44 Ca 0.00 0.00 -0.19 0.00 -0.01 0.00 0.00 57.85 57.65 3i1q n ARG 44 Cb 0.00 -1.05 -0.10 0.00 0.00 0.00 0.00 32.46 31.31 3i1q n ARG 44 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.63 177.41 3i1q h LYS 45 N 0.03 0.00 0.00 5.56 1.63 -1.12 -3.38 116.57 119.29 3i1q h LYS 45 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 3i1q h LYS 45 Cb 0.05 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.68 3i1q h LYS 45 CO 0.00 0.86 -0.13 -0.09 -3.45 0.00 0.00 179.45 176.64 3i1q h ARG 46 N -1.00 0.00 0.00 1.90 2.43 -0.81 -2.81 114.38 114.09 3i1q h ARG 46 Ca -0.28 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.89 3i1q h ARG 46 Cb 1.17 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.72 3i1q h ARG 46 CO -0.17 0.00 0.00 0.00 -1.51 0.00 0.00 179.97 178.29 3i1q n ALA 47 N -2.08 1.60 0.00 2.80 0.00 0.19 -0.78 120.51 122.25 3i1q n ALA 47 Ca 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 53.44 53.46 3i1q n ALA 47 Cb 0.52 -1.04 0.00 0.00 0.00 0.00 0.00 19.45 18.93 3i1q n ALA 47 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 3i1q n LYS 48 N -0.93 2.41 -0.15 0.00 3.00 -1.15 -4.28 118.16 117.07 3i1q n LYS 48 Ca 0.02 0.00 0.26 0.00 -0.00 0.00 0.00 58.31 58.59 3i1q n LYS 48 Cb 0.01 -0.81 0.70 0.00 0.00 0.00 0.00 35.03 34.94 3i1q n LYS 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 3i1q h ALA 49 N 0.00 2.74 0.16 3.14 0.00 -0.69 0.11 119.26 124.72 3i1q h ALA 49 Ca 0.00 -0.03 -0.34 0.00 0.00 0.00 0.00 54.91 54.54 3i1q h ALA 49 Cb 0.40 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.25 3i1q h ALA 49 CO 0.00 -0.98 -1.72 0.77 0.00 0.00 0.00 179.25 177.31 3i1q h SER 50 N 0.03 0.52 0.00 0.00 0.02 -1.49 -3.40 113.55 109.23 3i1q h SER 50 Ca 0.40 -0.80 -0.54 0.00 -0.84 0.00 0.00 61.79 60.00 3i1q h SER 50 Cb 1.55 -0.17 0.02 0.00 0.14 0.00 0.00 62.40 63.94 3i1q h SER 50 CO -0.02 1.68 3.21 0.00 -1.14 0.00 0.00 176.83 180.56 3i1q n ALA 51 N -2.82 6.54 -0.82 3.77 0.00 0.39 -4.17 120.51 123.41 3i1q n ALA 51 Ca -0.23 -2.91 0.00 0.00 0.00 0.00 0.00 53.44 50.30 3i1q n ALA 51 Cb 1.06 -3.19 0.00 0.00 0.00 0.00 0.00 19.45 17.32 3i1q n ALA 51 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.50 179.05 3i1q n VAL 52 N 3.71 0.00 -0.55 0.00 3.14 -1.24 -4.91 118.33 118.48 3i1q n VAL 52 Ca 0.65 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 62.03 3i1q n VAL 52 Cb 0.23 -0.22 0.00 0.00 -1.06 0.00 0.00 33.84 32.79 3i1q n VAL 52 CO 0.00 0.00 0.00 0.29 -6.46 0.00 0.00 176.83 170.66