#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pf5 s VAL 2 N 0.00 3.77 0.13 1.61 1.01 -1.26 -1.34 120.40 124.32 2pf5 s VAL 2 Ca 0.00 -0.45 -0.12 0.00 0.00 0.00 0.00 61.98 61.41 2pf5 s VAL 2 Cb 0.00 -2.56 0.01 0.00 0.00 0.00 0.00 36.38 33.83 2pf5 s VAL 2 CO 0.00 0.58 0.31 -0.72 0.00 0.00 0.00 175.10 175.28 2pf5 s TYR 3 N -0.63 0.08 -0.04 5.22 -0.85 -0.19 -4.99 117.35 115.94 2pf5 s TYR 3 Ca 0.10 -0.45 -0.12 0.00 -0.52 0.00 0.00 57.07 56.08 2pf5 s TYR 3 Cb -0.12 0.09 -0.05 0.00 0.38 0.00 0.00 41.96 42.26 2pf5 s TYR 3 CO 0.02 -0.67 0.32 -1.58 -1.52 0.00 0.00 175.55 172.11 2pf5 s HIS 4 N -3.87 3.68 -0.04 -3.49 5.65 -1.26 -0.79 115.29 115.17 2pf5 s HIS 4 Ca 0.08 0.83 0.03 0.00 0.25 0.00 0.00 55.06 56.25 2pf5 s HIS 4 Cb 0.03 -2.17 0.00 0.00 -1.18 0.00 0.00 32.58 29.26 2pf5 s HIS 4 CO -0.08 0.67 -0.12 1.03 -0.65 0.00 0.00 174.74 175.60 2pf5 s ARG 5 N -1.03 1.29 0.17 2.88 1.81 0.36 -4.97 118.95 119.47 2pf5 s ARG 5 Ca 0.21 -0.39 0.08 0.00 -1.72 0.00 0.00 55.73 53.90 2pf5 s ARG 5 Cb -0.15 -1.15 -0.04 0.00 -0.45 0.00 0.00 34.95 33.16 2pf5 s ARG 5 CO 0.10 0.13 -0.04 -1.83 -0.68 0.00 0.00 175.30 172.98 2pf5 s GLU 6 N 0.25 2.26 0.57 3.54 -1.05 -1.26 -1.16 118.70 121.86 2pf5 s GLU 6 Ca -0.05 -1.17 -0.18 0.00 -0.15 0.00 0.00 54.97 53.42 2pf5 s GLU 6 Cb -0.11 -2.28 -0.08 0.00 -0.44 0.00 0.00 34.13 31.22 2pf5 s GLU 6 CO 0.01 0.45 0.59 0.00 0.95 0.00 0.00 175.26 177.26 2pf5 n ALA 7 N -0.03 -0.95 0.12 -0.84 0.00 -1.23 -4.87 120.51 112.71 2pf5 n ALA 7 Ca -0.10 -0.01 0.05 0.00 0.00 0.00 0.00 53.44 53.37 2pf5 n ALA 7 Cb 0.55 -1.87 0.49 0.00 0.00 0.00 0.00 19.45 18.62 2pf5 n ALA 7 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 177.50 177.57 2pf5 h ARG 8 N 0.29 0.26 0.00 0.00 0.11 -1.99 -1.95 114.38 111.10 2pf5 h ARG 8 Ca -0.46 -0.03 0.00 0.00 0.10 0.00 0.00 59.98 59.59 2pf5 h ARG 8 Cb 1.39 -0.05 0.00 0.00 1.11 0.00 0.00 29.97 32.42 2pf5 h ARG 8 CO 0.48 0.24 0.00 0.66 0.10 0.00 0.00 179.97 181.45 2pf5 h SER 9 N 0.26 0.00 -1.65 0.08 4.64 -1.98 -3.48 113.55 111.42 2pf5 h SER 9 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 2pf5 h SER 9 Cb 0.10 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.19 2pf5 h SER 9 CO -0.00 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 176.57 2pf5 n GLY 10 N -0.40 0.85 3.75 -0.77 0.00 -0.73 -5.09 105.19 102.80 2pf5 n GLY 10 Ca 0.00 -1.99 -0.41 0.00 0.00 0.00 0.00 46.02 43.62 2pf5 n GLY 10 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2pf5 s LYS 11 N -1.51 4.59 -1.15 1.61 2.20 -1.26 -3.52 119.74 120.70 2pf5 s LYS 11 Ca 0.00 1.84 -0.06 0.00 -0.36 0.00 0.00 55.97 57.39 2pf5 s LYS 11 Cb 0.00 -3.20 -0.03 0.00 -1.51 0.00 0.00 37.83 33.09 2pf5 s LYS 11 CO 0.00 0.12 0.87 0.66 -0.36 0.00 0.00 175.35 176.63 2pf5 n TYR 12 N 1.52 -2.20 -0.61 4.03 4.01 -1.26 -4.94 117.16 117.71 2pf5 n TYR 12 Ca 0.00 0.80 0.01 0.00 -0.16 0.00 0.00 57.90 58.55 2pf5 n TYR 12 Cb 0.45 -4.25 0.01 0.00 -0.31 0.00 0.00 39.34 35.24 2pf5 n TYR 12 CO 0.00 0.00 0.00 1.63 -0.46 0.00 0.00 176.86 178.03 2pf5 n LYS 13 N -3.80 1.48 -4.58 -0.72 5.02 -1.09 -4.31 118.16 110.16 2pf5 n LYS 13 Ca -0.17 -1.15 -0.33 0.00 -2.02 0.00 0.00 58.31 54.64 2pf5 n LYS 13 Cb 0.64 -0.81 -0.14 0.00 -0.02 0.00 0.00 35.03 34.70 2pf5 n LYS 13 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2pf5 s LEU 14 N -0.68 2.69 1.01 -0.35 1.43 -0.29 -4.85 118.68 117.65 2pf5 s LEU 14 Ca 0.02 -0.37 -0.13 0.00 -1.03 0.00 0.00 54.13 52.63 2pf5 s LEU 14 Cb 0.02 -1.62 0.20 0.00 0.03 0.00 0.00 46.19 44.82 2pf5 s LEU 14 CO 0.00 0.12 1.10 0.42 0.23 0.00 0.00 176.35 178.22 2pf5 s THR 15 N 0.62 1.99 0.14 5.49 -4.23 -1.25 -0.79 115.64 117.60 2pf5 s THR 15 Ca -0.07 0.00 -0.18 0.00 -1.18 0.00 0.00 61.69 60.26 2pf5 s THR 15 Cb -0.15 -2.51 -0.02 0.00 1.34 0.00 0.00 72.50 71.16 2pf5 s THR 15 CO 0.03 0.00 1.76 0.22 -0.54 0.00 0.00 174.62 176.09 2pf5 h TYR 16 N -1.93 0.21 -0.86 3.99 3.20 -1.46 0.51 116.97 120.63 2pf5 h TYR 16 Ca -0.55 0.01 0.04 0.00 3.14 0.00 0.00 58.73 61.38 2pf5 h TYR 16 Cb 1.33 -0.05 -0.06 0.00 1.54 0.00 0.00 36.73 39.50 2pf5 h TYR 16 CO 0.22 0.10 0.55 0.00 -1.64 0.00 0.00 178.16 177.39 2pf5 h ALA 17 N 1.16 1.15 -0.29 1.82 0.00 -1.94 -1.01 119.26 120.16 2pf5 h ALA 17 Ca 0.12 -0.03 -0.09 0.00 0.00 0.00 0.00 54.91 54.92 2pf5 h ALA 17 Cb 0.07 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 17.58 2pf5 h ALA 17 CO -0.11 0.35 -0.16 0.93 0.00 0.00 0.00 179.25 180.27 2pf5 h GLU 18 N 1.04 0.61 -0.49 0.00 5.08 -1.86 -2.16 114.58 116.80 2pf5 h GLU 18 Ca 0.36 -0.28 0.05 0.00 -1.00 0.00 0.00 59.36 58.49 2pf5 h GLU 18 Cb 0.07 -0.01 -0.05 0.00 0.50 0.00 0.00 28.75 29.26 2pf5 h GLU 18 CO -0.14 0.86 0.23 0.00 -1.00 0.00 0.00 179.01 178.96 2pf5 h ALA 19 N 0.74 0.62 -0.10 3.43 0.00 -0.56 -0.46 119.26 122.94 2pf5 h ALA 19 Ca 0.06 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.02 2pf5 h ALA 19 Cb 0.68 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.42 2pf5 h ALA 19 CO 0.05 -0.13 -0.01 -0.22 0.00 0.00 0.00 179.25 178.94 2pf5 h LYS 20 N 0.45 0.02 -0.99 0.00 3.64 -1.14 -2.02 116.57 116.54 2pf5 h LYS 20 Ca 0.22 -0.00 0.04 0.00 -1.27 0.00 0.00 60.65 59.64 2pf5 h LYS 20 Cb 0.16 -0.01 -0.06 0.00 -0.41 0.00 0.00 32.23 31.91 2pf5 h LYS 20 CO -0.17 0.02 0.65 0.00 -2.27 0.00 0.00 179.45 177.67 2pf5 h ALA 21 N 1.08 1.37 0.23 5.00 0.00 -1.21 -1.73 119.26 124.00 2pf5 h ALA 21 Ca 0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2pf5 h ALA 21 Cb 0.06 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.50 2pf5 h ALA 21 CO -0.08 0.52 -0.13 0.28 0.00 0.00 0.00 179.25 179.84 2pf5 h VAL 22 N 1.23 0.73 -1.00 0.00 2.07 -0.68 0.17 116.25 118.77 2pf5 h VAL 22 Ca 0.40 0.00 0.04 0.00 0.82 0.00 0.00 66.70 67.96 2pf5 h VAL 22 Cb 0.04 0.73 -0.06 0.00 -1.52 0.00 0.00 31.29 30.48 2pf5 h VAL 22 CO -0.13 0.00 0.66 0.00 0.02 0.00 0.00 177.57 178.12 2pf5 h GLU 24 N 1.27 1.01 -0.73 0.00 5.08 -1.11 0.12 114.58 120.22 2pf5 h GLU 24 Ca 0.40 -0.39 0.05 0.00 -1.00 0.00 0.00 59.36 58.43 2pf5 h GLU 24 Cb 0.01 -0.06 -0.05 0.00 0.50 0.00 0.00 28.75 29.15 2pf5 h GLU 24 CO -0.13 1.07 0.43 0.35 -1.00 0.00 0.00 179.01 179.73 2pf5 h PHE 25 N 0.89 0.80 0.00 4.33 3.57 -0.20 -1.52 116.94 124.81 2pf5 h PHE 25 Ca 0.13 0.03 0.00 0.00 3.53 0.00 0.00 57.97 61.66 2pf5 h PHE 25 Cb 0.70 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.19 2pf5 h PHE 25 CO 0.05 0.40 0.00 0.39 -2.23 0.00 0.00 178.31 176.92 2pf5 n GLU 26 N -4.71 0.92 -0.33 1.11 1.02 -0.81 -4.87 120.64 112.96 2pf5 n GLU 26 Ca 0.09 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.23 2pf5 n GLU 26 Cb 0.16 -1.24 0.00 0.00 -0.02 0.00 0.00 31.44 30.34 2pf5 n GLU 26 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2pf5 n GLY 27 N 0.63 0.82 0.00 0.62 0.00 -0.57 -5.02 105.19 101.66 2pf5 n GLY 27 Ca 0.11 -0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.00 2pf5 n GLY 27 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pf5 n GLY 28 N -2.33 5.51 3.29 -0.02 0.00 -0.00 -4.91 105.19 106.72 2pf5 n GLY 28 Ca 0.00 -1.13 -0.09 0.00 0.00 0.00 0.00 46.02 44.80 2pf5 n GLY 28 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pf5 s HIS 29 N 1.82 0.18 0.29 1.61 3.76 -0.76 -3.32 115.29 118.86 2pf5 s HIS 29 Ca 0.00 -0.56 -0.30 0.00 -0.15 0.00 0.00 55.06 54.05 2pf5 s HIS 29 Cb 0.00 0.01 -0.13 0.00 1.11 0.00 0.00 32.58 33.57 2pf5 s HIS 29 CO 0.00 -0.65 1.40 1.28 -0.85 0.00 0.00 174.74 175.92 2pf5 n LEU 30 N -0.15 3.50 -4.76 0.89 4.77 -1.26 0.05 117.00 120.03 2pf5 n LEU 30 Ca -0.12 1.17 -0.41 0.00 -0.03 0.00 0.00 56.01 56.62 2pf5 n LEU 30 Cb 0.63 -1.48 -0.02 0.00 -2.33 0.00 0.00 43.42 40.22 2pf5 n LEU 30 CO 0.22 -0.37 0.99 0.00 -1.33 0.00 0.00 177.39 176.90 2pf5 s ALA 31 N -0.42 3.52 0.78 -1.18 0.00 0.11 -4.19 121.76 120.37 2pf5 s ALA 31 Ca 0.63 1.23 -0.10 0.00 0.00 0.00 0.00 51.96 53.71 2pf5 s ALA 31 Cb -0.59 -3.48 0.06 0.00 0.00 0.00 0.00 23.12 19.11 2pf5 s ALA 31 CO 0.54 -0.61 1.09 0.95 0.00 0.00 0.00 175.76 177.73 2pf5 s THR 32 N -0.79 3.29 0.24 0.00 -4.23 -1.26 -0.67 115.64 112.22 2pf5 s THR 32 Ca 0.51 0.42 -0.05 0.00 -1.18 0.00 0.00 61.69 61.39 2pf5 s THR 32 Cb -0.39 -2.89 0.21 0.00 1.34 0.00 0.00 72.50 70.77 2pf5 s THR 32 CO 0.49 -0.55 1.71 0.22 -0.54 0.00 0.00 174.62 175.95 2pf5 h TYR 33 N -1.15 0.39 -0.69 3.99 3.20 -1.95 -0.10 116.97 120.66 2pf5 h TYR 33 Ca -0.44 0.04 -0.07 0.00 3.14 0.00 0.00 58.73 61.40 2pf5 h TYR 33 Cb 1.23 -0.06 -0.03 0.00 1.54 0.00 0.00 36.73 39.41 2pf5 h TYR 33 CO 0.57 0.01 0.15 0.87 -1.64 0.00 0.00 178.16 178.13 2pf5 h LYS 34 N 0.36 1.10 -0.31 1.82 1.57 -1.99 0.31 116.57 119.43 2pf5 h LYS 34 Ca 0.39 -0.27 -0.03 0.00 -1.87 0.00 0.00 60.65 58.88 2pf5 h LYS 34 Cb 0.61 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.77 2pf5 h LYS 34 CO -0.43 0.98 0.08 1.96 -0.57 0.00 0.00 179.45 181.47 2pf5 h GLN 35 N 1.04 0.49 -0.60 3.15 4.20 -1.84 -0.08 115.11 121.47 2pf5 h GLN 35 Ca 0.21 -0.12 0.05 0.00 0.06 0.00 0.00 58.65 58.86 2pf5 h GLN 35 Cb 0.38 -0.07 -0.05 0.00 0.30 0.00 0.00 27.48 28.04 2pf5 h GLN 35 CO 0.00 0.56 0.32 1.25 -0.67 0.00 0.00 178.83 180.29 2pf5 h LEU 36 N 0.34 0.47 -0.42 1.46 5.85 -0.79 -1.22 115.31 121.00 2pf5 h LEU 36 Ca 0.10 0.03 0.05 0.00 0.84 0.00 0.00 57.88 58.90 2pf5 h LEU 36 Cb 0.28 -0.06 -0.05 0.00 0.37 0.00 0.00 40.66 41.21 2pf5 h LEU 36 CO 0.00 0.31 0.15 -0.08 -0.34 0.00 0.00 178.44 178.48 2pf5 h GLU 37 N 0.60 0.31 -0.47 1.25 4.81 -0.78 -0.06 114.58 120.23 2pf5 h GLU 37 Ca 0.27 -0.02 -0.02 0.00 -0.13 0.00 0.00 59.36 59.46 2pf5 h GLU 37 Cb 0.17 -0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.46 2pf5 h GLU 37 CO -0.18 0.20 0.22 0.00 -0.73 0.00 0.00 179.01 178.52 2pf5 h ALA 38 N 1.27 0.61 -0.45 2.92 0.00 -0.66 -0.73 119.26 122.22 2pf5 h ALA 38 Ca 0.19 -0.13 0.01 0.00 0.00 0.00 0.00 54.91 54.99 2pf5 h ALA 38 Cb 0.18 -0.19 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 2pf5 h ALA 38 CO -0.19 0.19 0.28 0.00 0.00 0.00 0.00 179.25 179.53 2pf5 h ALA 39 N 1.06 0.57 -0.82 0.00 0.00 -0.96 -2.51 119.26 116.60 2pf5 h ALA 39 Ca 0.16 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 2pf5 h ALA 39 Cb 0.14 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 2pf5 h ALA 39 CO -0.02 -0.02 0.48 -0.09 0.00 0.00 0.00 179.25 179.61 2pf5 h ARG 40 N 0.57 1.11 -0.20 0.00 1.12 -0.74 -1.13 114.38 115.11 2pf5 h ARG 40 Ca 0.17 -0.10 0.06 0.00 -1.11 0.00 0.00 59.98 59.00 2pf5 h ARG 40 Cb -0.03 -0.23 -0.01 0.00 -0.01 0.00 0.00 29.97 29.69 2pf5 h ARG 40 CO -0.06 0.78 0.16 -0.22 -3.11 0.00 0.00 179.97 177.53 2pf5 h LYS 41 N 1.13 0.00 -0.38 0.20 1.63 -0.70 -1.58 116.57 116.87 2pf5 h LYS 41 Ca 0.29 0.00 -0.15 0.00 -0.85 0.00 0.00 60.65 59.95 2pf5 h LYS 41 Cb -0.03 0.00 -0.09 0.00 -0.60 0.00 0.00 32.23 31.51 2pf5 h LYS 41 CO -0.05 0.00 0.02 0.44 -3.45 0.00 0.00 179.45 176.40 2pf5 n ILE 42 N -4.27 2.53 0.00 2.00 -5.35 -0.69 -4.95 119.36 108.63 2pf5 n ILE 42 Ca 0.02 -2.36 0.00 0.00 -0.27 0.00 0.00 62.75 60.14 2pf5 n ILE 42 Cb 0.30 -0.31 0.00 0.00 -1.74 0.00 0.00 39.64 37.89 2pf5 n ILE 42 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2pf5 n GLY 43 N -0.89 0.81 3.68 3.28 0.00 -0.59 -5.05 105.19 106.42 2pf5 n GLY 43 Ca 0.32 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.91 2pf5 n GLY 43 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 2pf5 s PHE 44 N -2.00 3.15 -0.13 1.61 5.36 -0.51 -4.96 117.98 120.50 2pf5 s PHE 44 Ca 0.00 1.22 -0.04 0.00 -0.96 0.00 0.00 56.93 57.15 2pf5 s PHE 44 Cb 0.00 -3.41 0.06 0.00 -0.34 0.00 0.00 43.02 39.33 2pf5 s PHE 44 CO 0.00 -1.25 0.18 -1.58 -1.46 0.00 0.00 175.22 171.11 2pf5 s HIS 45 N 2.52 -0.20 -0.13 10.12 5.65 -1.26 -4.18 115.29 127.81 2pf5 s HIS 45 Ca 0.54 0.44 -0.04 0.00 0.25 0.00 0.00 55.06 56.25 2pf5 s HIS 45 Cb -0.23 -0.31 0.06 0.00 -1.18 0.00 0.00 32.58 30.92 2pf5 s HIS 45 CO 0.19 -0.40 0.21 0.08 -0.65 0.00 0.00 174.74 174.17 2pf5 s VAL 46 N 2.30 -0.33 -1.28 0.89 1.01 -0.68 -4.98 120.40 117.33 2pf5 s VAL 46 Ca 0.04 0.22 -0.07 0.00 0.00 0.00 0.00 61.98 62.17 2pf5 s VAL 46 Cb -0.14 -0.44 0.16 0.00 0.00 0.00 0.00 36.38 35.97 2pf5 s VAL 46 CO -0.08 0.06 2.08 0.00 0.00 0.00 0.00 175.10 177.16 2pf5 s ALA 48 N -0.68 -0.41 0.29 0.00 0.00 -1.26 -4.85 121.76 114.86 2pf5 s ALA 48 Ca 0.45 0.75 -0.29 0.00 0.00 0.00 0.00 51.96 52.87 2pf5 s ALA 48 Cb 0.14 -0.99 -0.10 0.00 0.00 0.00 0.00 23.12 22.16 2pf5 s ALA 48 CO -0.04 -0.68 1.41 0.00 0.00 0.00 0.00 175.76 176.45 2pf5 s ALA 49 N 2.37 3.59 0.03 0.00 0.00 -1.26 -4.70 121.76 121.79 2pf5 s ALA 49 Ca 0.02 1.35 -0.02 0.00 0.00 0.00 0.00 51.96 53.31 2pf5 s ALA 49 Cb -0.12 -3.54 -0.02 0.00 0.00 0.00 0.00 23.12 19.43 2pf5 s ALA 49 CO -0.08 -0.76 0.02 0.20 0.00 0.00 0.00 175.76 175.14 2pf5 s GLY 50 N 0.05 0.24 0.51 0.00 0.00 -0.39 -1.71 107.32 106.02 2pf5 s GLY 50 Ca 0.56 -0.64 -0.23 0.00 0.00 0.00 0.00 44.72 44.40 2pf5 s GLY 50 CO 0.49 -0.74 1.39 -0.98 0.00 0.00 0.00 173.10 173.26 2pf5 s TRP 51 N -2.16 2.35 0.36 1.90 0.52 0.05 -1.91 118.94 120.06 2pf5 s TRP 51 Ca -0.09 1.32 0.04 0.00 0.02 0.00 0.00 56.10 57.40 2pf5 s TRP 51 Cb -0.04 -3.86 -0.03 0.00 -1.15 0.00 0.00 33.47 28.39 2pf5 s TRP 51 CO -0.03 -2.93 0.17 -1.64 0.02 0.00 0.00 176.95 172.54 2pf5 s MET 52 N -2.71 1.80 0.38 4.98 -1.94 0.73 -1.16 119.30 121.37 2pf5 s MET 52 Ca 0.67 -2.07 -0.24 0.00 -1.71 0.00 0.00 55.69 52.34 2pf5 s MET 52 Cb -0.42 -0.26 -0.12 0.00 2.01 0.00 0.00 34.83 36.04 2pf5 s MET 52 CO 0.51 -0.51 0.80 0.00 -0.01 0.00 0.00 175.02 175.81 2pf5 n ALA 53 N -0.76 -0.77 -0.97 3.03 0.00 0.16 -2.19 120.51 119.01 2pf5 n ALA 53 Ca -0.01 0.25 0.00 0.00 0.00 0.00 0.00 53.44 53.68 2pf5 n ALA 53 Cb 0.64 -1.92 0.00 0.00 0.00 0.00 0.00 19.45 18.18 2pf5 n ALA 53 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2pf5 n LYS 54 N 0.48 -0.73 -0.88 0.00 4.76 -1.26 -2.96 118.16 117.58 2pf5 n LYS 54 Ca 0.11 0.18 0.00 0.00 -2.87 0.00 0.00 58.31 55.73 2pf5 n LYS 54 Cb 0.37 -3.78 0.00 0.00 -1.84 0.00 0.00 35.03 29.78 2pf5 n LYS 54 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2pf5 n GLY 55 N -1.40 0.46 3.80 0.72 0.00 -0.93 -4.86 105.19 102.98 2pf5 n GLY 55 Ca 0.00 -0.93 -0.33 0.00 0.00 0.00 0.00 46.02 44.76 2pf5 n GLY 55 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2pf5 s ARG 56 N -1.69 3.53 -0.05 1.61 3.52 -1.15 -1.68 118.95 123.04 2pf5 s ARG 56 Ca 0.00 1.23 0.05 0.00 -0.13 0.00 0.00 55.73 56.88 2pf5 s ARG 56 Cb 0.00 -2.06 -0.00 0.00 -1.56 0.00 0.00 34.95 31.32 2pf5 s ARG 56 CO 0.00 -0.64 -0.19 0.08 -0.81 0.00 0.00 175.30 173.74 2pf5 s VAL 57 N -2.31 1.60 0.00 7.11 1.01 -0.83 -0.20 120.40 126.78 2pf5 s VAL 57 Ca 0.64 -0.80 -0.00 0.00 0.00 0.00 0.00 61.98 61.82 2pf5 s VAL 57 Cb -0.16 -1.37 0.00 0.00 0.00 0.00 0.00 36.38 34.86 2pf5 s VAL 57 CO 0.31 0.45 0.00 0.61 0.00 0.00 0.00 175.10 176.47 2pf5 n GLY 58 N 3.15 1.34 3.52 4.51 0.00 -0.80 -0.64 105.19 116.28 2pf5 n GLY 58 Ca -0.18 -0.93 -0.08 0.00 0.00 0.00 0.00 46.02 44.83 2pf5 n GLY 58 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2pf5 s TYR 59 N -6.18 -0.33 -0.09 1.61 -0.85 -0.86 -1.26 117.35 109.39 2pf5 s TYR 59 Ca 0.00 0.27 -0.16 0.00 -0.52 0.00 0.00 57.07 56.66 2pf5 s TYR 59 Cb -0.00 0.52 -0.05 0.00 0.38 0.00 0.00 41.96 42.81 2pf5 s TYR 59 CO 0.00 -0.49 0.42 -1.25 -1.52 0.00 0.00 175.55 172.72 2pf5 s PRO 60 N -2.76 4.19 -0.04 -3.49 0.04 -1.26 -0.46 135.00 131.22 2pf5 s PRO 60 Ca 0.04 0.37 0.05 0.00 0.04 0.00 0.00 61.00 61.51 2pf5 s PRO 60 Cb -0.01 -3.36 -0.01 0.00 0.04 0.00 0.00 34.50 31.16 2pf5 s PRO 60 CO -0.07 0.35 -0.20 0.96 0.04 0.00 0.00 177.00 178.08 2pf5 s ILE 61 N 0.02 1.66 -0.12 0.56 -4.36 0.11 -1.69 121.20 117.39 2pf5 s ILE 61 Ca 0.23 -0.85 0.15 0.00 -0.26 0.00 0.00 60.65 59.92 2pf5 s ILE 61 Cb -0.15 -1.41 0.28 0.00 1.25 0.00 0.00 42.46 42.43 2pf5 s ILE 61 CO 0.10 0.47 1.14 0.52 0.24 0.00 0.00 174.94 177.41 2pf5 n VAL 62 N 2.97 1.57 0.00 8.37 0.31 -1.26 -4.68 118.33 125.62 2pf5 n VAL 62 Ca -0.17 -2.05 0.00 0.00 -0.01 0.00 0.00 64.34 62.10 2pf5 n VAL 62 Cb 0.53 -0.07 0.00 0.00 -0.91 0.00 0.00 33.84 33.39 2pf5 n VAL 62 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2pf5 n GLY 65 N -1.07 0.82 0.32 2.92 0.00 -0.69 -5.16 105.19 102.34 2pf5 n GLY 65 Ca 0.14 -2.06 0.16 0.00 0.00 0.00 0.00 46.02 44.25 2pf5 n GLY 65 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2pf5 h PRO 66 N 7.86 0.37 0.00 1.61 0.13 -2.05 0.17 132.00 140.10 2pf5 h PRO 66 Ca 0.00 -0.02 -0.18 0.00 -0.87 0.00 0.00 66.00 64.93 2pf5 h PRO 66 Cb 0.00 -0.08 -0.03 0.00 0.13 0.00 0.00 31.00 31.02 2pf5 h PRO 66 CO 0.00 0.25 -0.92 -0.91 -0.23 0.00 0.00 178.00 176.18 2pf5 h ASN 67 N 0.38 0.00 -3.87 1.44 2.35 -2.06 -3.47 115.58 110.35 2pf5 h ASN 67 Ca 0.61 0.00 -0.68 0.00 -0.55 0.00 0.00 56.30 55.67 2pf5 h ASN 67 Cb 1.21 0.00 -0.28 0.00 0.05 0.00 0.00 38.32 39.30 2pf5 h ASN 67 CO -0.56 0.83 -0.83 0.00 -1.65 0.00 0.00 177.43 175.22 2pf5 s GLY 69 N -0.21 1.58 0.11 0.00 0.00 -1.26 -1.70 107.32 105.84 2pf5 s GLY 69 Ca -0.01 -0.29 -0.28 0.00 0.00 0.00 0.00 44.72 44.15 2pf5 s GLY 69 CO 0.03 -0.06 0.88 -0.12 0.00 0.00 0.00 173.10 173.83 2pf5 s PHE 70 N -2.98 3.82 -0.17 1.90 5.36 -1.26 -4.71 117.98 119.94 2pf5 s PHE 70 Ca 0.51 1.70 -0.04 0.00 -0.96 0.00 0.00 56.93 58.14 2pf5 s PHE 70 Cb -0.11 -2.95 0.08 0.00 -0.34 0.00 0.00 43.02 39.70 2pf5 s PHE 70 CO 0.50 0.28 0.27 0.20 -1.46 0.00 0.00 175.22 175.01 2pf5 s GLY 71 N -0.24 -0.13 0.48 13.12 0.00 -1.26 -4.96 107.32 114.33 2pf5 s GLY 71 Ca 0.43 0.77 0.20 0.00 0.00 0.00 0.00 44.72 46.11 2pf5 s GLY 71 CO 0.28 2.12 1.97 1.70 0.00 0.00 0.00 173.10 179.16 2pf5 h LYS 72 N 8.28 0.20 0.00 2.90 1.63 -1.96 0.40 116.57 128.01 2pf5 h LYS 72 Ca -0.16 -0.01 0.00 0.00 -0.85 0.00 0.00 60.65 59.63 2pf5 h LYS 72 Cb 1.13 -0.04 0.00 0.00 -0.60 0.00 0.00 32.23 32.71 2pf5 h LYS 72 CO 0.19 0.13 0.00 1.79 -3.45 0.00 0.00 179.45 178.11 2pf5 h THR 73 N 0.20 0.00 0.00 1.00 1.35 -1.99 -3.47 112.91 110.00 2pf5 h THR 73 Ca 0.29 -0.83 0.00 0.00 -0.55 0.00 0.00 66.41 65.32 2pf5 h THR 73 Cb 0.86 1.82 0.00 0.00 -1.73 0.00 0.00 68.15 69.10 2pf5 h THR 73 CO -0.05 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.83 2pf5 n GLY 74 N 0.94 1.41 3.30 5.82 0.00 0.14 -5.02 105.19 111.78 2pf5 n GLY 74 Ca 0.04 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.72 2pf5 n GLY 74 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2pf5 s ILE 75 N -2.74 2.94 -0.17 -0.61 -1.09 -1.26 0.09 121.20 118.37 2pf5 s ILE 75 Ca 0.00 -0.67 -0.23 0.00 -2.23 0.00 0.00 60.65 57.52 2pf5 s ILE 75 Cb 0.00 -2.27 -0.02 0.00 -1.58 0.00 0.00 42.46 38.58 2pf5 s ILE 75 CO 0.00 0.49 0.71 -0.63 -1.23 0.00 0.00 174.94 174.29 2pf5 s ILE 76 N 0.91 4.97 -0.36 2.92 -1.09 0.40 -4.84 121.20 124.12 2pf5 s ILE 76 Ca -0.03 1.39 -0.11 0.00 -2.23 0.00 0.00 60.65 59.67 2pf5 s ILE 76 Cb -0.15 -4.03 0.01 0.00 -1.58 0.00 0.00 42.46 36.71 2pf5 s ILE 76 CO -0.01 0.10 0.21 -0.62 -1.23 0.00 0.00 174.94 173.39 2pf5 s ASP 77 N 1.11 5.76 0.00 3.58 2.15 -1.26 -2.04 116.67 125.97 2pf5 s ASP 77 Ca 0.34 -0.79 0.23 0.00 0.43 0.00 0.00 52.55 52.76 2pf5 s ASP 77 Cb -0.16 -2.05 0.74 0.00 -0.30 0.00 0.00 42.92 41.15 2pf5 s ASP 77 CO 0.12 -0.32 1.56 -1.22 -0.17 0.00 0.00 175.17 175.14 2pf5 n TYR 78 N 5.02 0.18 0.00 -5.34 4.02 0.19 -5.01 117.16 116.22 2pf5 n TYR 78 Ca -0.12 -0.09 0.00 0.00 -0.01 0.00 0.00 57.90 57.68 2pf5 n TYR 78 Cb 0.47 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.79 2pf5 n TYR 78 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 2pf5 n GLY 79 N 1.21 -1.68 3.65 2.72 0.00 -1.19 -4.70 105.19 105.19 2pf5 n GLY 79 Ca 0.17 -1.53 -0.43 0.00 0.00 0.00 0.00 46.02 44.24 2pf5 n GLY 79 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2pf5 s ILE 80 N -1.73 4.13 0.08 -0.61 1.01 -1.26 -1.96 121.20 120.86 2pf5 s ILE 80 Ca 0.00 1.33 -0.29 0.00 0.00 0.00 0.00 60.65 61.69 2pf5 s ILE 80 Cb 0.00 -3.96 -0.05 0.00 0.01 0.00 0.00 42.46 38.46 2pf5 s ILE 80 CO 0.00 -0.23 0.94 -0.13 0.00 0.00 0.00 174.94 175.52 2pf5 s ARG 81 N 3.84 4.65 0.14 2.79 1.81 -0.67 -4.96 118.95 126.55 2pf5 s ARG 81 Ca 0.58 1.39 -0.13 0.00 -1.72 0.00 0.00 55.73 55.85 2pf5 s ARG 81 Cb -0.22 -3.39 0.01 0.00 -0.45 0.00 0.00 34.95 30.91 2pf5 s ARG 81 CO 0.19 0.17 1.62 1.25 -0.68 0.00 0.00 175.30 177.86 2pf5 h LEU 82 N 5.82 0.76 -8.27 2.53 5.85 -1.93 -3.40 115.31 116.67 2pf5 h LEU 82 Ca -0.43 -0.27 -0.71 0.00 0.84 0.00 0.00 57.88 57.32 2pf5 h LEU 82 Cb 1.21 -0.20 -0.20 0.00 0.37 0.00 0.00 40.66 41.84 2pf5 h LEU 82 CO 0.72 0.84 -0.02 0.21 -0.34 0.00 0.00 178.44 179.85 2pf5 s ASN 83 N -6.21 6.19 0.00 1.25 2.47 -1.26 -4.91 114.94 112.48 2pf5 s ASN 83 Ca -0.13 -1.24 0.27 0.00 0.42 0.00 0.00 52.86 52.18 2pf5 s ASN 83 Cb 0.11 -2.27 1.48 0.00 -1.45 0.00 0.00 41.25 39.13 2pf5 s ASN 83 CO 0.80 -0.92 1.93 0.54 -3.72 0.00 0.00 177.10 175.73 2pf5 n ARG 84 N 5.96 0.63 0.00 0.43 5.12 -1.26 -2.41 116.66 125.13 2pf5 n ARG 84 Ca -0.09 0.02 0.14 0.00 -1.93 0.00 0.00 57.85 55.99 2pf5 n ARG 84 Cb 0.44 -1.50 0.55 0.00 -1.16 0.00 0.00 32.46 30.78 2pf5 n ARG 84 CO 0.00 0.00 0.00 0.43 -1.93 0.00 0.00 177.63 176.13 2pf5 n SER 85 N -1.13 1.07 -4.67 0.55 7.64 -1.26 -1.69 113.62 114.14 2pf5 n SER 85 Ca 0.17 -1.15 -0.40 0.00 1.01 0.00 0.00 58.87 58.49 2pf5 n SER 85 Cb 0.14 0.02 0.03 0.00 -1.01 0.00 0.00 64.21 63.39 2pf5 n SER 85 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2pf5 n GLU 86 N -0.32 1.52 -3.81 1.43 1.02 -1.01 -4.76 120.64 114.69 2pf5 n GLU 86 Ca 0.17 0.55 -0.36 0.00 -0.02 0.00 0.00 57.16 57.50 2pf5 n GLU 86 Cb 0.32 -2.28 -0.13 0.00 -0.02 0.00 0.00 31.44 29.33 2pf5 n GLU 86 CO 0.00 0.00 0.00 1.03 1.18 0.00 0.00 177.13 179.34 2pf5 s ARG 87 N -2.38 3.38 0.00 3.49 0.52 -1.26 -3.96 118.95 118.74 2pf5 s ARG 87 Ca 0.66 -0.64 0.00 0.00 -0.52 0.00 0.00 55.73 55.23 2pf5 s ARG 87 Cb -0.49 -3.22 0.00 0.00 0.52 0.00 0.00 34.95 31.77 2pf5 s ARG 87 CO 0.54 -0.27 0.00 0.91 0.02 0.00 0.00 175.30 176.50 2pf5 n TRP 88 N 4.86 0.00 -0.68 -0.53 7.02 0.03 -4.39 117.44 123.74 2pf5 n TRP 88 Ca -0.16 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.32 2pf5 n TRP 88 Cb 0.50 0.00 0.00 0.00 -2.42 0.00 0.00 31.31 29.39 2pf5 n TRP 88 CO 0.00 0.00 0.00 -0.25 -2.02 0.00 0.00 177.69 175.42 2pf5 n ASP 89 N -2.64 0.00 -3.91 -0.99 8.00 -0.70 -1.14 116.55 115.18 2pf5 n ASP 89 Ca 0.00 -0.06 -0.11 0.00 0.71 0.00 0.00 54.79 55.33 2pf5 n ASP 89 Cb 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 41.12 40.97 2pf5 n ASP 89 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2pf5 s ALA 90 N -3.38 0.01 -0.29 2.24 0.00 -0.30 -0.77 121.76 119.27 2pf5 s ALA 90 Ca 0.00 -0.18 -0.06 0.00 0.00 0.00 0.00 51.96 51.71 2pf5 s ALA 90 Cb 0.00 0.04 0.01 0.00 0.00 0.00 0.00 23.12 23.17 2pf5 s ALA 90 CO 0.00 -0.07 0.06 0.71 0.00 0.00 0.00 175.76 176.47 2pf5 s TYR 91 N -0.54 3.13 0.04 0.00 1.51 -0.31 -0.49 117.35 120.69 2pf5 s TYR 91 Ca -0.06 -1.00 0.00 0.00 -1.01 0.00 0.00 57.07 55.01 2pf5 s TYR 91 Cb -0.04 -2.23 -0.04 0.00 -0.11 0.00 0.00 41.96 39.54 2pf5 s TYR 91 CO -0.00 -0.58 0.15 0.00 -1.11 0.00 0.00 175.55 174.01 2pf5 s TYR 93 N -1.38 2.79 -0.23 0.00 5.04 0.11 -1.02 117.35 122.66 2pf5 s TYR 93 Ca 0.30 -1.69 -0.03 0.00 -2.44 0.00 0.00 57.07 53.21 2pf5 s TYR 93 Cb -0.13 -1.90 0.08 0.00 0.35 0.00 0.00 41.96 40.36 2pf5 s TYR 93 CO 0.22 -0.81 0.08 1.21 -1.34 0.00 0.00 175.55 174.91 2pf5 s ASN 94 N 1.28 3.06 0.00 4.32 3.84 -0.45 -1.83 114.94 125.17 2pf5 s ASN 94 Ca 0.04 -0.99 0.16 0.00 0.21 0.00 0.00 52.86 52.28 2pf5 s ASN 94 Cb -0.14 -0.47 0.82 0.00 -0.55 0.00 0.00 41.25 40.91 2pf5 s ASN 94 CO -0.12 -0.37 1.45 -0.81 -2.79 0.00 0.00 177.10 174.46 2pf5 n PRO 95 N 5.13 0.26 0.00 0.43 -0.04 -1.26 -0.94 135.00 138.58 2pf5 n PRO 95 Ca -0.07 0.12 0.12 0.00 -0.04 0.00 0.00 63.50 63.63 2pf5 n PRO 95 Cb 0.46 -1.50 0.11 0.00 -0.04 0.00 0.00 33.50 32.53 2pf5 n PRO 95 CO 0.00 0.00 0.00 0.72 -0.04 0.00 0.00 175.50 176.18