#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knl s ARG 2 N 0.00 0.54 -0.38 0.03 0.52 0.22 -4.81 118.95 115.06 3knl s ARG 2 Ca 0.00 -0.80 -0.15 0.00 -0.52 0.00 0.00 55.73 54.26 3knl s ARG 2 Cb 0.00 0.20 0.01 0.00 0.52 0.00 0.00 34.95 35.68 3knl s ARG 2 CO 0.00 -0.12 0.35 0.50 0.02 0.00 0.00 175.30 176.05 3knl s ARG 3 N -2.60 3.25 0.10 3.54 3.52 -1.26 -1.73 118.95 123.77 3knl s ARG 3 Ca -0.05 -0.71 0.09 0.00 -0.13 0.00 0.00 55.73 54.92 3knl s ARG 3 Cb -0.01 -3.90 -0.03 0.00 -1.56 0.00 0.00 34.95 29.44 3knl s ARG 3 CO -0.05 -0.68 -0.23 0.71 -0.81 0.00 0.00 175.30 174.25 3knl s TYR 4 N 1.93 1.98 -1.00 5.12 2.02 -0.85 0.26 117.35 126.80 3knl s TYR 4 Ca 0.09 -0.40 -0.04 0.00 -0.37 0.00 0.00 57.07 56.35 3knl s TYR 4 Cb -0.17 -1.10 0.27 0.00 -0.40 0.00 0.00 41.96 40.55 3knl s TYR 4 CO 0.12 0.22 1.09 0.39 -1.57 0.00 0.00 175.55 175.80 3knl n GLU 5 N 1.21 3.45 -1.67 -0.62 1.02 0.96 -0.63 120.64 124.36 3knl n GLU 5 Ca -0.19 -4.51 -0.48 0.00 -0.02 0.00 0.00 57.16 51.96 3knl n GLU 5 Cb 0.53 -2.47 -0.05 0.00 -0.02 0.00 0.00 31.44 29.43 3knl n GLU 5 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 3knl n VAL 6 N 2.02 0.23 -4.98 2.62 0.31 -1.26 -4.00 118.33 113.27 3knl n VAL 6 Ca 0.24 -0.04 -0.32 0.00 -0.01 0.00 0.00 64.34 64.21 3knl n VAL 6 Cb 0.37 -1.57 -0.14 0.00 -0.91 0.00 0.00 33.84 31.58 3knl n VAL 6 CO 0.00 0.00 0.00 0.20 -1.32 0.00 0.00 176.83 175.71 3knl s ASN 7 N 2.17 3.72 0.02 4.52 0.01 -0.23 -0.85 114.94 124.30 3knl s ASN 7 Ca 0.86 -0.32 0.01 0.00 -0.71 0.00 0.00 52.86 52.69 3knl s ASN 7 Cb -0.73 -0.99 -0.02 0.00 0.41 0.00 0.00 41.25 39.92 3knl s ASN 7 CO 0.45 0.28 -0.04 -0.63 -1.51 0.00 0.00 177.10 175.65 3knl s ILE 8 N -0.33 0.23 -0.20 0.60 1.01 -1.26 -2.20 121.20 119.05 3knl s ILE 8 Ca 0.02 -0.71 -0.01 0.00 0.00 0.00 0.00 60.65 59.96 3knl s ILE 8 Cb -0.13 -0.31 0.05 0.00 0.01 0.00 0.00 42.46 42.09 3knl s ILE 8 CO 0.02 -0.31 -0.03 -0.69 0.00 0.00 0.00 174.94 173.93 3knl s VAL 9 N -1.03 1.13 0.17 2.92 1.01 -0.62 -1.46 120.40 122.52 3knl s VAL 9 Ca -0.10 -0.83 -0.04 0.00 0.00 0.00 0.00 61.98 61.01 3knl s VAL 9 Cb -0.07 -1.42 -0.05 0.00 0.00 0.00 0.00 36.38 34.84 3knl s VAL 9 CO -0.00 -0.03 0.40 -0.76 0.00 0.00 0.00 175.10 174.70 3knl s LEU 10 N 1.60 4.23 0.28 3.92 1.43 0.40 -0.97 118.68 129.56 3knl s LEU 10 Ca -0.02 0.56 -0.29 0.00 -1.03 0.00 0.00 54.13 53.35 3knl s LEU 10 Cb -0.17 -3.31 -0.14 0.00 0.03 0.00 0.00 46.19 42.60 3knl s LEU 10 CO -0.07 0.00 1.19 -3.20 0.23 0.00 0.00 176.35 174.50 3knl n ASN 11 N -0.20 2.03 0.00 2.29 2.85 0.11 -0.63 115.26 121.71 3knl n ASN 11 Ca -0.03 1.18 0.00 0.00 -0.11 0.00 0.00 54.58 55.62 3knl n ASN 11 Cb 0.52 -1.37 0.00 0.00 1.24 0.00 0.00 39.78 40.18 3knl n ASN 11 CO 0.00 0.00 0.00 -0.81 -2.11 0.00 0.00 177.26 174.34 3knl n PRO 12 N 1.06 0.00 -0.73 1.20 -0.04 -1.26 -4.40 135.00 130.83 3knl n PRO 12 Ca 0.09 0.00 -0.22 0.00 -0.04 0.00 0.00 63.50 63.33 3knl n PRO 12 Cb 0.32 -0.76 -0.06 0.00 -0.04 0.00 0.00 33.50 32.96 3knl n PRO 12 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 3knl n ASN 13 N -0.48 0.02 -3.73 3.54 3.02 -1.26 -4.73 115.26 111.63 3knl n ASN 13 Ca 0.00 -1.51 -0.14 0.00 -0.03 0.00 0.00 54.58 52.90 3knl n ASN 13 Cb 0.00 -0.25 -0.14 0.00 -0.61 0.00 0.00 39.78 38.77 3knl n ASN 13 CO 0.00 0.00 0.00 -0.22 -2.62 0.00 0.00 177.26 174.42 3knl s LEU 14 N 0.00 0.56 0.85 3.41 0.20 -1.26 -5.16 118.68 117.27 3knl s LEU 14 Ca 0.34 0.36 -0.12 0.00 0.69 0.00 0.00 54.13 55.40 3knl s LEU 14 Cb 0.07 0.44 0.11 0.00 -0.43 0.00 0.00 46.19 46.38 3knl s LEU 14 CO 0.17 -0.16 1.19 1.51 -0.29 0.00 0.00 176.35 178.77 3knl s ASP 15 N 1.32 3.33 0.50 3.68 1.47 -1.26 -4.79 116.67 120.92 3knl s ASP 15 Ca -0.08 2.31 0.22 0.00 1.18 0.00 0.00 52.55 56.18 3knl s ASP 15 Cb -0.11 -2.58 1.33 0.00 -0.34 0.00 0.00 42.92 41.22 3knl s ASP 15 CO -0.07 -2.84 2.07 0.06 0.68 0.00 0.00 175.17 175.08 3knl h GLN 16 N -1.26 0.00 -0.10 2.11 -0.00 -1.99 -2.48 115.11 111.38 3knl h GLN 16 Ca -0.45 0.00 -0.08 0.00 -0.00 0.00 0.00 58.65 58.12 3knl h GLN 16 Cb 1.29 0.00 0.00 0.00 -0.00 0.00 0.00 27.48 28.77 3knl h GLN 16 CO 0.44 0.12 -0.24 0.77 -0.00 0.00 0.00 178.83 179.92 3knl h SER 17 N 0.00 0.39 -0.03 0.06 0.02 -2.00 -2.65 113.55 109.35 3knl h SER 17 Ca -0.00 -0.58 -0.00 0.00 -0.84 0.00 0.00 61.79 60.37 3knl h SER 17 Cb 0.26 -0.11 -0.00 0.00 0.14 0.00 0.00 62.40 62.69 3knl h SER 17 CO 0.02 0.90 0.01 1.56 -1.14 0.00 0.00 176.83 178.17 3knl h GLN 18 N -0.10 0.05 -1.04 3.45 4.20 -1.92 -2.20 115.11 117.55 3knl h GLN 18 Ca -0.00 -0.01 0.27 0.00 0.06 0.00 0.00 58.65 58.97 3knl h GLN 18 Cb 0.85 -0.01 -0.11 0.00 0.30 0.00 0.00 27.48 28.51 3knl h GLN 18 CO 0.05 0.26 0.64 1.25 -0.67 0.00 0.00 178.83 180.37 3knl h LEU 19 N -0.18 0.54 -0.93 1.46 6.46 -1.50 1.25 115.31 122.41 3knl h LEU 19 Ca 0.01 0.12 -0.01 0.00 -0.12 0.00 0.00 57.88 57.87 3knl h LEU 19 Cb 0.24 0.03 -0.04 0.00 -0.73 0.00 0.00 40.66 40.16 3knl h LEU 19 CO 0.00 0.07 0.53 0.00 -0.62 0.00 0.00 178.44 178.42 3knl h ALA 20 N 1.68 1.19 -0.09 1.25 0.00 -1.02 -1.34 119.26 120.93 3knl h ALA 20 Ca 0.64 -0.12 0.03 0.00 0.00 0.00 0.00 54.91 55.46 3knl h ALA 20 Cb 1.45 -0.37 -0.03 0.00 0.00 0.00 0.00 17.79 18.83 3knl h ALA 20 CO -0.40 0.67 -0.11 -0.07 0.00 0.00 0.00 179.25 179.34 3knl h LEU 21 N 1.29 -0.33 -0.08 0.00 -0.00 0.19 0.19 115.31 116.57 3knl h LEU 21 Ca 0.33 0.06 0.04 0.00 -0.00 0.00 0.00 57.88 58.31 3knl h LEU 21 Cb -0.01 0.16 -0.06 0.00 -0.00 0.00 0.00 40.66 40.75 3knl h LEU 21 CO -0.06 -0.15 -0.31 -0.33 -0.00 0.00 0.00 178.44 177.59 3knl h GLU 22 N -0.14 -0.40 -0.19 1.13 4.39 -0.69 -2.05 114.58 116.62 3knl h GLU 22 Ca 0.07 0.03 0.05 0.00 0.34 0.00 0.00 59.36 59.85 3knl h GLU 22 Cb 0.24 0.09 -0.07 0.00 -0.10 0.00 0.00 28.75 28.92 3knl h GLU 22 CO -0.17 -0.27 -0.30 0.87 -1.16 0.00 0.00 179.01 177.98 3knl h LYS 23 N -0.42 -0.32 -0.02 2.33 1.57 -0.65 0.29 116.57 119.34 3knl h LYS 23 Ca 0.08 0.02 0.01 0.00 -1.87 0.00 0.00 60.65 58.89 3knl h LYS 23 Cb 0.54 0.07 -0.00 0.00 0.08 0.00 0.00 32.23 32.93 3knl h LYS 23 CO -0.31 -0.22 0.20 1.05 -0.57 0.00 0.00 179.45 179.60 3knl h GLU 24 N -0.34 0.00 0.10 3.15 4.11 -0.24 0.23 114.58 121.60 3knl h GLU 24 Ca 0.12 0.00 -0.18 0.00 0.07 0.00 0.00 59.36 59.37 3knl h GLU 24 Cb 0.52 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.78 3knl h GLU 24 CO -0.38 0.00 -0.84 0.82 0.07 0.00 0.00 179.01 178.68 3knl h ILE 25 N 0.00 1.42 -0.94 -1.06 1.08 0.16 -2.81 117.51 115.35 3knl h ILE 25 Ca 0.01 -2.46 0.09 0.00 -0.39 0.00 0.00 64.86 62.11 3knl h ILE 25 Cb 0.41 3.07 -0.07 0.00 -3.07 0.00 0.00 36.82 37.16 3knl h ILE 25 CO -0.00 0.67 0.59 0.40 -0.69 0.00 0.00 178.15 179.12 3knl h ILE 26 N -0.50 1.00 0.28 -0.67 2.04 0.15 1.11 117.51 120.92 3knl h ILE 26 Ca -0.17 -0.35 -0.01 0.00 1.00 0.00 0.00 64.86 65.33 3knl h ILE 26 Cb 1.54 -0.10 0.00 0.00 -0.74 0.00 0.00 36.82 37.52 3knl h ILE 26 CO 0.08 0.18 -0.13 1.56 0.00 0.00 0.00 178.15 179.84 3knl h GLN 27 N 1.01 -0.36 -0.96 2.37 1.08 -0.79 -1.19 115.11 116.27 3knl h GLN 27 Ca 0.43 0.02 0.26 0.00 -1.45 0.00 0.00 58.65 57.92 3knl h GLN 27 Cb 0.29 0.08 -0.14 0.00 -0.05 0.00 0.00 27.48 27.67 3knl h GLN 27 CO -0.21 -0.24 0.49 0.00 -0.95 0.00 0.00 178.83 177.92 3knl h ARG 28 N -0.39 0.39 0.51 1.46 3.08 -1.20 0.33 114.38 118.56 3knl h ARG 28 Ca -0.04 -0.02 -0.02 0.00 0.07 0.00 0.00 59.98 59.97 3knl h ARG 28 Cb 0.29 -0.09 -0.01 0.00 0.08 0.00 0.00 29.97 30.24 3knl h ARG 28 CO 0.06 0.26 -0.37 0.00 -1.07 0.00 0.00 179.97 178.86 3knl h ALA 29 N 1.77 -0.88 0.04 0.04 0.00 0.14 0.09 119.26 120.47 3knl h ALA 29 Ca 0.64 -0.16 0.03 0.00 0.00 0.00 0.00 54.91 55.42 3knl h ALA 29 Cb 1.33 0.48 -0.04 0.00 0.00 0.00 0.00 17.79 19.56 3knl h ALA 29 CO -0.56 -1.02 -0.24 -0.07 0.00 0.00 0.00 179.25 177.36 3knl h LEU 30 N -0.85 -0.71 -1.41 0.00 3.38 0.23 -1.54 115.31 114.40 3knl h LEU 30 Ca -0.06 0.09 0.35 0.00 0.09 0.00 0.00 57.88 58.35 3knl h LEU 30 Cb 0.72 0.28 -0.11 0.00 0.09 0.00 0.00 40.66 41.64 3knl h LEU 30 CO 0.02 -0.32 0.76 -0.08 0.09 0.00 0.00 178.44 178.92 3knl h GLU 31 N -0.40 0.22 -0.06 1.13 4.81 -0.23 0.40 114.58 120.45 3knl h GLU 31 Ca 0.05 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 3knl h GLU 31 Cb 0.47 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.79 3knl h GLU 31 CO -0.19 0.15 0.00 0.09 -0.73 0.00 0.00 179.01 178.33 3knl n ASN 32 N -4.64 0.88 -0.42 1.04 5.03 0.00 -3.61 115.26 113.55 3knl n ASN 32 Ca 0.31 -1.46 0.07 0.00 0.87 0.00 0.00 54.58 54.37 3knl n ASN 32 Cb 1.15 -0.03 0.13 0.00 -1.02 0.00 0.00 39.78 40.01 3knl n ASN 32 CO 0.00 0.00 0.00 -1.22 -1.83 0.00 0.00 177.26 174.21 3knl n TYR 33 N -0.25 0.00 -3.42 3.10 4.02 0.13 -4.96 117.16 115.79 3knl n TYR 33 Ca 0.18 -0.96 -0.19 0.00 -0.01 0.00 0.00 57.90 56.91 3knl n TYR 33 Cb 0.22 -0.17 0.08 0.00 -0.02 0.00 0.00 39.34 39.45 3knl n TYR 33 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knl n GLY 34 N -0.96 -0.36 3.36 2.72 0.00 -1.17 -4.48 105.19 104.30 3knl n GLY 34 Ca 0.14 0.12 -0.45 0.00 0.00 0.00 0.00 46.02 45.83 3knl n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3knl s ALA 35 N -3.30 3.59 -0.57 4.61 0.00 -0.77 -3.77 121.76 121.54 3knl s ALA 35 Ca 0.35 -2.25 -0.18 0.00 0.00 0.00 0.00 51.96 49.87 3knl s ALA 35 Cb -0.15 -3.13 0.11 0.00 0.00 0.00 0.00 23.12 19.94 3knl s ALA 35 CO 0.66 -1.82 0.64 0.50 0.00 0.00 0.00 175.76 175.74 3knl s ARG 36 N 1.63 3.03 0.32 0.00 3.52 0.83 -4.25 118.95 124.03 3knl s ARG 36 Ca 0.04 -1.42 -0.29 0.00 -0.13 0.00 0.00 55.73 53.93 3knl s ARG 36 Cb -0.26 -4.27 -0.11 0.00 -1.56 0.00 0.00 34.95 28.75 3knl s ARG 36 CO 0.05 -1.47 1.43 0.08 -0.81 0.00 0.00 175.30 174.58 3knl s VAL 37 N 2.37 2.44 -0.04 7.11 1.01 -1.26 -1.97 120.40 130.06 3knl s VAL 37 Ca 0.09 0.41 -0.01 0.00 0.00 0.00 0.00 61.98 62.47 3knl s VAL 37 Cb -0.26 -3.26 -0.02 0.00 0.00 0.00 0.00 36.38 32.84 3knl s VAL 37 CO 0.05 0.09 -0.05 -0.62 0.00 0.00 0.00 175.10 174.57 3knl n GLU 38 N 1.31 0.10 -3.12 2.72 1.02 -0.65 -4.97 120.64 117.04 3knl n GLU 38 Ca 0.03 0.04 -0.13 0.00 -0.02 0.00 0.00 57.16 57.08 3knl n GLU 38 Cb 0.40 -0.81 -0.03 0.00 -0.02 0.00 0.00 31.44 30.99 3knl n GLU 38 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 3knl n LYS 39 N -3.00 1.16 -3.65 3.49 4.81 -1.20 -5.06 118.16 114.71 3knl n LYS 39 Ca -0.08 -1.58 -0.02 0.00 -0.87 0.00 0.00 58.31 55.75 3knl n LYS 39 Cb 0.57 0.61 -0.06 0.00 0.02 0.00 0.00 35.03 36.17 3knl n LYS 39 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3knl s VAL 40 N -1.99 0.00 -0.43 3.15 0.11 -1.26 -3.96 120.40 116.01 3knl s VAL 40 Ca 0.04 0.00 0.05 0.00 -2.93 0.00 0.00 61.98 59.14 3knl s VAL 40 Cb 0.00 -1.00 0.17 0.00 -1.53 0.00 0.00 36.38 34.02 3knl s VAL 40 CO 0.03 0.00 0.46 -1.61 -3.33 0.00 0.00 175.10 170.65 3knl s GLU 41 N -0.23 0.90 -1.07 1.54 2.02 -1.25 -4.98 118.70 115.63 3knl s GLU 41 Ca 0.08 -1.56 -0.20 0.00 0.02 0.00 0.00 54.97 53.30 3knl s GLU 41 Cb -0.04 -0.88 -0.08 0.00 0.10 0.00 0.00 34.13 33.23 3knl s GLU 41 CO -0.14 -1.33 1.97 -1.91 0.02 0.00 0.00 175.26 173.86 3knl n GLU 42 N 3.14 2.01 0.00 1.61 2.13 -1.26 -4.09 120.64 124.18 3knl n GLU 42 Ca 0.23 -2.31 0.00 0.00 0.66 0.00 0.00 57.16 55.73 3knl n GLU 42 Cb 0.50 -3.25 0.00 0.00 0.27 0.00 0.00 31.44 28.96 3knl n GLU 42 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 3knl n LEU 43 N 8.86 0.00 0.00 4.31 4.32 -1.23 -4.92 117.00 128.33 3knl n LEU 43 Ca 0.49 0.15 0.00 0.00 -0.02 0.00 0.00 56.01 56.63 3knl n LEU 43 Cb 0.42 -0.15 0.00 0.00 -1.62 0.00 0.00 43.42 42.07 3knl n LEU 43 CO 0.90 -0.15 0.00 0.61 -1.22 0.00 0.00 177.39 177.53 3knl n GLY 44 N -1.12 -1.06 3.70 -0.72 0.00 -1.19 -4.84 105.19 99.96 3knl n GLY 44 Ca 0.00 -1.17 -0.42 0.00 0.00 0.00 0.00 46.02 44.42 3knl n GLY 44 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 3knl n LEU 45 N 0.00 4.00 -4.21 0.99 0.00 -1.26 -2.48 117.00 114.03 3knl n LEU 45 Ca 0.00 1.01 -0.12 0.00 0.00 0.00 0.00 56.01 56.90 3knl n LEU 45 Cb 0.00 -1.55 -0.10 0.00 0.00 0.00 0.00 43.42 41.77 3knl n LEU 45 CO 0.00 0.16 -0.38 -0.13 0.00 0.00 0.00 177.39 177.05 3knl s ARG 46 N 2.29 0.96 -0.27 1.96 0.52 -0.18 -4.97 118.95 119.26 3knl s ARG 46 Ca 0.80 -1.42 -0.24 0.00 -0.52 0.00 0.00 55.73 54.35 3knl s ARG 46 Cb -0.50 -0.33 -0.00 0.00 0.52 0.00 0.00 34.95 34.65 3knl s ARG 46 CO 0.36 -0.03 0.83 1.03 0.02 0.00 0.00 175.30 177.52 3knl s ARG 47 N -3.83 4.09 -0.03 3.54 0.52 -1.26 -2.52 118.95 119.46 3knl s ARG 47 Ca 0.16 0.82 -0.24 0.00 -0.52 0.00 0.00 55.73 55.95 3knl s ARG 47 Cb 0.05 -3.68 -0.04 0.00 0.52 0.00 0.00 34.95 31.80 3knl s ARG 47 CO -0.01 -0.60 0.74 -0.51 0.02 0.00 0.00 175.30 174.94 3knl s LEU 48 N 2.94 4.36 0.64 2.53 1.43 -0.70 -4.96 118.68 124.92 3knl s LEU 48 Ca 0.35 1.30 0.34 0.00 -1.03 0.00 0.00 54.13 55.09 3knl s LEU 48 Cb -0.15 -3.17 1.85 0.00 0.03 0.00 0.00 46.19 44.76 3knl s LEU 48 CO 0.10 -0.09 2.09 0.00 0.23 0.00 0.00 176.35 178.67 3knl h ALA 49 N 6.47 1.40 -2.57 4.21 0.00 -1.96 -3.41 119.26 123.39 3knl h ALA 49 Ca -0.42 -0.00 -0.12 0.00 0.00 0.00 0.00 54.91 54.37 3knl h ALA 49 Cb 1.20 0.01 -0.19 0.00 0.00 0.00 0.00 17.79 18.81 3knl h ALA 49 CO 0.74 -0.25 -0.33 1.52 0.00 0.00 0.00 179.25 180.93 3knl s TYR 50 N -4.27 -0.08 0.27 0.00 1.13 -1.26 -5.14 117.35 108.01 3knl s TYR 50 Ca -0.04 0.02 -0.30 0.00 -1.41 0.00 0.00 57.07 55.34 3knl s TYR 50 Cb 0.12 0.05 -0.11 0.00 -1.10 0.00 0.00 41.96 40.92 3knl s TYR 50 CO 0.39 -0.41 1.53 -1.25 -2.51 0.00 0.00 175.55 173.30 3knl s PRO 51 N -1.86 4.18 -0.10 -3.49 0.04 -1.26 -4.87 135.00 127.64 3knl s PRO 51 Ca -0.10 2.46 0.03 0.00 0.04 0.00 0.00 61.00 63.43 3knl s PRO 51 Cb -0.04 -3.06 0.00 0.00 0.04 0.00 0.00 34.50 31.45 3knl s PRO 51 CO 0.01 -0.54 -0.21 0.42 0.04 0.00 0.00 177.00 176.71 3knl s ILE 52 N -0.02 1.86 -1.50 0.56 1.01 0.11 -4.55 121.20 118.68 3knl s ILE 52 Ca 0.61 -0.89 -0.03 0.00 0.00 0.00 0.00 60.65 60.34 3knl s ILE 52 Cb -0.45 -1.63 0.00 0.00 0.01 0.00 0.00 42.46 40.39 3knl s ILE 52 CO 0.46 0.52 0.43 0.00 0.00 0.00 0.00 174.94 176.35 3knl n ALA 53 N 3.70 -0.82 -1.60 9.38 0.00 -1.26 -0.90 120.51 129.01 3knl n ALA 53 Ca -0.20 0.24 -0.20 0.00 0.00 0.00 0.00 53.44 53.29 3knl n ALA 53 Cb 0.52 -3.28 -0.08 0.00 0.00 0.00 0.00 19.45 16.61 3knl n ALA 53 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 3knl n LYS 54 N -3.57 -1.38 -4.99 0.00 4.76 -1.26 -4.97 118.16 106.75 3knl n LYS 54 Ca -0.14 1.19 -0.27 0.00 -2.87 0.00 0.00 58.31 56.23 3knl n LYS 54 Cb 0.63 -5.54 -0.16 0.00 -1.84 0.00 0.00 35.03 28.12 3knl n LYS 54 CO 0.00 0.00 0.00 0.34 -1.37 0.00 0.00 177.40 176.37 3knl s ASP 55 N -2.77 2.38 0.06 4.39 -1.08 -0.08 -5.03 116.67 114.54 3knl s ASP 55 Ca 0.00 -0.37 0.28 0.00 -0.52 0.00 0.00 52.55 51.94 3knl s ASP 55 Cb 0.00 -0.32 1.10 0.00 -1.46 0.00 0.00 42.92 42.24 3knl s ASP 55 CO 0.00 0.24 1.87 -2.65 0.52 0.00 0.00 175.17 175.15 3knl n PRO 56 N 2.66 0.07 -3.62 4.34 -0.02 -1.26 0.08 135.00 137.26 3knl n PRO 56 Ca -0.16 0.06 -0.21 0.00 -2.02 0.00 0.00 63.50 61.17 3knl n PRO 56 Cb 0.53 -1.58 -0.03 0.00 -0.02 0.00 0.00 33.50 32.39 3knl n PRO 56 CO 0.00 0.00 0.00 -0.65 1.98 0.00 0.00 175.50 176.83 3knl s GLN 57 N -3.03 2.50 -0.28 -0.52 -0.21 -1.26 -1.72 119.66 115.13 3knl s GLN 57 Ca 0.13 -1.58 -0.25 0.00 0.02 0.00 0.00 55.36 53.68 3knl s GLN 57 Cb 0.17 -2.34 0.13 0.00 1.00 0.00 0.00 33.01 31.97 3knl s GLN 57 CO 0.55 -0.20 1.07 0.20 -2.12 0.00 0.00 175.29 174.79 3knl s GLY 58 N -4.12 -0.11 -0.51 3.09 0.00 -1.05 -4.59 107.32 100.04 3knl s GLY 58 Ca 0.47 2.76 -0.17 0.00 0.00 0.00 0.00 44.72 47.78 3knl s GLY 58 CO 0.27 1.85 0.53 -0.47 0.00 0.00 0.00 173.10 175.28 3knl s TYR 59 N 0.21 3.15 0.42 1.90 5.04 0.20 -1.01 117.35 127.25 3knl s TYR 59 Ca 0.04 -0.89 -0.12 0.00 -2.44 0.00 0.00 57.07 53.65 3knl s TYR 59 Cb -0.05 -3.53 -0.07 0.00 0.35 0.00 0.00 41.96 38.66 3knl s TYR 59 CO -0.07 -0.99 0.81 -0.06 -1.34 0.00 0.00 175.55 173.90 3knl s PHE 60 N 2.09 3.46 0.00 4.97 0.40 -1.04 -0.45 117.98 127.40 3knl s PHE 60 Ca 0.08 1.14 0.00 0.00 -0.60 0.00 0.00 56.93 57.55 3knl s PHE 60 Cb -0.24 -2.52 0.00 0.00 0.51 0.00 0.00 43.02 40.77 3knl s PHE 60 CO 0.07 -0.13 0.00 1.28 0.70 0.00 0.00 175.22 177.14 3knl n LEU 61 N -1.25 0.00 0.00 -0.37 4.32 -0.54 -3.14 117.00 116.02 3knl n LEU 61 Ca 0.03 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.02 3knl n LEU 61 Cb 0.54 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.34 3knl n LEU 61 CO 0.47 0.00 0.00 1.87 -1.22 0.00 0.00 177.39 178.51 3knl n TRP 62 N 0.00 0.00 -2.67 -1.77 -0.00 -1.26 -4.42 117.44 107.32 3knl n TRP 62 Ca 0.00 0.00 -0.05 0.00 -0.00 0.00 0.00 57.50 57.45 3knl n TRP 62 Cb 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 31.31 31.33 3knl n TRP 62 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 177.69 178.35 3knl n TYR 63 N -1.51 -0.97 -1.65 5.87 4.01 -0.03 -3.87 117.16 119.00 3knl n TYR 63 Ca 0.00 -1.06 -0.64 0.00 -0.16 0.00 0.00 57.90 56.04 3knl n TYR 63 Cb 0.00 1.30 -0.09 0.00 -0.31 0.00 0.00 39.34 40.24 3knl n TYR 63 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 3knl n GLN 64 N -0.52 0.00 -3.91 -0.72 7.27 -1.25 -4.11 117.38 114.14 3knl n GLN 64 Ca -0.20 0.00 -0.17 0.00 0.07 0.00 0.00 57.00 56.69 3knl n GLN 64 Cb 0.70 -1.45 -0.06 0.00 2.41 0.00 0.00 30.24 31.84 3knl n GLN 64 CO 0.00 0.00 0.00 1.33 0.07 0.00 0.00 177.06 178.46 3knl n VAL 65 N 3.38 0.00 -4.77 1.69 0.24 0.20 -1.64 118.33 117.42 3knl n VAL 65 Ca 0.28 -2.04 -0.24 0.00 -2.04 0.00 0.00 64.34 60.30 3knl n VAL 65 Cb -0.03 0.96 -0.15 0.00 -1.47 0.00 0.00 33.84 33.14 3knl n VAL 65 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 3knl s GLU 66 N -3.17 1.39 -0.18 7.34 2.56 -0.83 -2.02 118.70 123.78 3knl s GLU 66 Ca 0.30 -0.58 -0.34 0.00 0.00 0.00 0.00 54.97 54.35 3knl s GLU 66 Cb 0.01 -1.31 0.14 0.00 2.00 0.00 0.00 34.13 34.97 3knl s GLU 66 CO 0.21 0.33 1.18 0.00 -0.56 0.00 0.00 175.26 176.42 3knl s MET 67 N -0.29 0.34 -0.42 4.30 0.23 -0.70 -0.12 119.30 122.64 3knl s MET 67 Ca 0.04 -0.10 -0.27 0.00 -1.03 0.00 0.00 55.69 54.33 3knl s MET 67 Cb -0.07 0.16 -0.04 0.00 -1.53 0.00 0.00 34.83 33.35 3knl s MET 67 CO -0.00 -0.14 2.02 -1.25 -2.03 0.00 0.00 175.02 173.62 3knl s PRO 68 N -2.27 2.84 0.13 3.16 0.04 -1.26 0.69 135.00 138.33 3knl s PRO 68 Ca 0.08 1.32 -0.01 0.00 0.04 0.00 0.00 61.00 62.43 3knl s PRO 68 Cb -0.01 -4.36 0.26 0.00 0.04 0.00 0.00 34.50 30.43 3knl s PRO 68 CO -0.05 -2.44 0.68 -0.85 0.04 0.00 0.00 177.00 174.38 3knl n GLU 69 N 8.81 -0.04 0.00 4.56 0.00 -1.26 -2.28 120.64 130.43 3knl n GLU 69 Ca 0.27 0.66 0.00 0.00 0.00 0.00 0.00 57.16 58.09 3knl n GLU 69 Cb 0.50 -1.02 0.00 0.00 0.00 0.00 0.00 31.44 30.91 3knl n GLU 69 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.13 176.73 3knl n ASP 70 N -4.59 0.00 -4.47 -1.84 5.75 -1.26 -3.23 116.55 106.91 3knl n ASP 70 Ca 0.09 0.82 -0.35 0.00 -0.01 0.00 0.00 54.79 55.33 3knl n ASP 70 Cb 0.27 -0.32 -0.04 0.00 -1.03 0.00 0.00 41.12 40.01 3knl n ASP 70 CO 0.00 0.00 0.00 0.54 -0.11 0.00 0.00 177.20 177.63 3knl n ARG 71 N -1.98 2.23 0.05 0.11 1.74 -0.97 -3.96 116.66 113.88 3knl n ARG 71 Ca 0.00 -2.73 0.00 0.00 -0.77 0.00 0.00 57.85 54.35 3knl n ARG 71 Cb 0.00 -3.57 0.00 0.00 -1.02 0.00 0.00 32.46 27.87 3knl n ARG 71 CO 0.00 0.00 0.00 1.55 -1.52 0.00 0.00 177.63 177.66 3knl n VAL 72 N 7.04 0.34 -0.29 1.55 3.14 -1.20 -4.52 118.33 124.39 3knl n VAL 72 Ca 0.47 0.11 0.10 0.00 -2.96 0.00 0.00 64.34 62.06 3knl n VAL 72 Cb 0.46 -1.05 0.33 0.00 -1.06 0.00 0.00 33.84 32.52 3knl n VAL 72 CO 0.00 0.00 0.00 0.78 -6.46 0.00 0.00 176.83 171.15 3knl h ASN 73 N 0.00 0.74 -0.32 6.55 2.35 -1.82 0.48 115.58 123.57 3knl h ASN 73 Ca 0.00 0.04 -0.07 0.00 -0.55 0.00 0.00 56.30 55.72 3knl h ASN 73 Cb 0.25 -0.11 -0.01 0.00 0.05 0.00 0.00 38.32 38.50 3knl h ASN 73 CO 0.00 0.39 -0.09 0.44 -1.65 0.00 0.00 177.43 176.52 3knl h ASP 74 N 0.79 0.63 0.67 5.81 3.32 -1.86 0.08 116.42 125.86 3knl h ASP 74 Ca 0.46 -0.37 -0.03 0.00 0.02 0.00 0.00 57.03 57.11 3knl h ASP 74 Cb 0.62 -0.17 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 3knl h ASP 74 CO -0.22 0.85 -0.47 0.25 -1.72 0.00 0.00 179.24 177.93 3knl h LEU 75 N 0.39 -1.22 -0.98 1.55 6.46 -1.18 0.24 115.31 120.57 3knl h LEU 75 Ca 0.08 0.08 0.27 0.00 -0.12 0.00 0.00 57.88 58.19 3knl h LEU 75 Cb 0.58 0.37 -0.18 0.00 -0.73 0.00 0.00 40.66 40.70 3knl h LEU 75 CO 0.03 -0.69 0.01 0.00 -0.62 0.00 0.00 178.44 177.18 3knl n ALA 76 N -2.72 0.49 0.36 1.25 0.00 0.15 0.14 120.51 120.19 3knl n ALA 76 Ca -0.13 1.06 -0.14 0.00 0.00 0.00 0.00 53.44 54.22 3knl n ALA 76 Cb 0.46 -0.77 -0.07 0.00 0.00 0.00 0.00 19.45 19.08 3knl n ALA 76 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3knl h ARG 77 N 0.00 -0.91 -0.84 0.00 2.43 -0.19 -1.96 114.38 112.91 3knl h ARG 77 Ca 0.59 0.06 0.33 0.00 -0.81 0.00 0.00 59.98 60.15 3knl h ARG 77 Cb 1.22 0.21 -0.12 0.00 -0.42 0.00 0.00 29.97 30.85 3knl h ARG 77 CO -0.93 -0.61 0.50 -1.91 -1.51 0.00 0.00 179.97 175.51 3knl n GLU 78 N -4.98 -0.04 0.24 0.20 4.07 0.12 0.12 120.64 120.38 3knl n GLU 78 Ca -0.12 0.98 -0.11 0.00 -0.06 0.00 0.00 57.16 57.85 3knl n GLU 78 Cb 0.37 -1.82 -0.05 0.00 -0.06 0.00 0.00 31.44 29.88 3knl n GLU 78 CO 0.00 0.00 0.00 -0.07 -0.06 0.00 0.00 177.13 177.00 3knl h LEU 79 N 0.00 -0.57 0.00 4.31 3.38 -0.69 -3.30 115.31 118.45 3knl h LEU 79 Ca 0.63 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.60 3knl h LEU 79 Cb 1.82 0.15 0.00 0.00 0.09 0.00 0.00 40.66 42.72 3knl h LEU 79 CO -0.48 -0.15 0.17 0.54 0.09 0.00 0.00 178.44 178.61 3knl n ARG 80 N -5.22 0.00 0.00 1.13 1.74 0.34 -3.78 116.66 110.86 3knl n ARG 80 Ca -0.09 0.21 0.00 0.00 -0.77 0.00 0.00 57.85 57.20 3knl n ARG 80 Cb 0.27 -1.67 0.00 0.00 -1.02 0.00 0.00 32.46 30.04 3knl n ARG 80 CO 0.00 0.00 0.00 -0.89 -1.52 0.00 0.00 177.63 175.22 3knl n ILE 81 N -1.15 0.00 0.00 0.55 5.41 -1.07 -4.85 119.36 118.25 3knl n ILE 81 Ca 0.00 0.15 0.00 0.00 1.00 0.00 0.00 62.75 63.90 3knl n ILE 81 Cb 0.17 -1.15 0.00 0.00 -0.71 0.00 0.00 39.64 37.95 3knl n ILE 81 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3knl n ARG 82 N 0.00 0.00 0.00 0.38 5.12 -1.25 -4.75 116.66 116.17 3knl n ARG 82 Ca 0.00 0.00 0.11 0.00 -1.93 0.00 0.00 57.85 56.03 3knl n ARG 82 Cb 0.00 0.00 0.55 0.00 -1.16 0.00 0.00 32.46 31.85 3knl n ARG 82 CO 0.00 0.00 0.00 -0.25 -1.93 0.00 0.00 177.63 175.45 3knl n ASP 83 N 0.00 0.00 0.01 0.55 10.43 -1.26 -1.77 116.55 124.51 3knl n ASP 83 Ca 0.00 0.23 0.11 0.00 2.57 0.00 0.00 54.79 57.70 3knl n ASP 83 Cb 0.00 -0.40 -0.02 0.00 1.84 0.00 0.00 41.12 42.54 3knl n ASP 83 CO 0.00 0.00 0.00 0.59 -1.07 0.00 0.00 177.20 176.72 3knl n ASN 84 N -1.40 0.69 -4.42 -2.24 3.02 -1.26 -4.59 115.26 105.06 3knl n ASN 84 Ca 0.08 -0.53 -0.44 0.00 -0.03 0.00 0.00 54.58 53.67 3knl n ASN 84 Cb 0.23 0.93 -0.04 0.00 -0.61 0.00 0.00 39.78 40.30 3knl n ASN 84 CO 0.00 0.00 0.00 -0.69 -2.62 0.00 0.00 177.26 173.95 3knl s VAL 85 N -3.12 4.64 -2.69 2.41 1.01 -0.73 0.05 120.40 121.97 3knl s VAL 85 Ca 0.05 -0.98 0.24 0.00 0.00 0.00 0.00 61.98 61.30 3knl s VAL 85 Cb 0.15 -4.64 0.35 0.00 0.00 0.00 0.00 36.38 32.24 3knl s VAL 85 CO 0.83 -1.36 1.43 0.54 0.00 0.00 0.00 175.10 176.54 3knl n ARG 86 N 6.82 2.16 -3.64 2.72 1.74 -0.15 -4.79 116.66 121.52 3knl n ARG 86 Ca 0.03 -1.70 -0.05 0.00 -0.77 0.00 0.00 57.85 55.35 3knl n ARG 86 Cb 0.46 -1.47 -0.07 0.00 -1.02 0.00 0.00 32.46 30.36 3knl n ARG 86 CO 0.00 0.00 0.00 1.03 -1.52 0.00 0.00 177.63 177.14 3knl s ARG 87 N -1.86 0.26 0.01 5.56 1.81 -1.14 -4.95 118.95 118.63 3knl s ARG 87 Ca 0.33 0.32 -0.04 0.00 -1.72 0.00 0.00 55.73 54.63 3knl s ARG 87 Cb 0.21 0.12 -0.01 0.00 -0.45 0.00 0.00 34.95 34.82 3knl s ARG 87 CO 0.31 -0.03 0.06 0.08 -0.68 0.00 0.00 175.30 175.03 3knl s VAL 88 N 0.21 0.09 -0.30 3.52 1.01 -1.26 -1.60 120.40 122.08 3knl s VAL 88 Ca 0.04 -0.75 -0.10 0.00 0.00 0.00 0.00 61.98 61.17 3knl s VAL 88 Cb -0.05 -0.33 0.14 0.00 0.00 0.00 0.00 36.38 36.14 3knl s VAL 88 CO -0.11 -0.41 0.69 -0.32 0.00 0.00 0.00 175.10 174.94 3knl s MET 89 N -1.34 0.54 -0.27 2.72 0.00 -0.94 -5.02 119.30 115.00 3knl s MET 89 Ca -0.14 1.32 0.00 0.00 0.00 0.00 0.00 55.69 56.87 3knl s MET 89 Cb -0.08 0.79 0.05 0.00 0.00 0.00 0.00 34.83 35.59 3knl s MET 89 CO 0.00 -0.22 -0.07 0.08 0.00 0.00 0.00 175.02 174.81 3knl s VAL 90 N 2.84 2.61 0.04 10.11 1.01 -1.26 -1.07 120.40 134.68 3knl s VAL 90 Ca -0.03 -1.37 0.01 0.00 0.00 0.00 0.00 61.98 60.59 3knl s VAL 90 Cb -0.12 -2.45 -0.04 0.00 0.00 0.00 0.00 36.38 33.78 3knl s VAL 90 CO -0.19 0.03 0.11 -0.69 0.00 0.00 0.00 175.10 174.36 3knl s VAL 91 N 1.22 4.84 -0.20 2.92 1.01 -1.26 -4.93 120.40 124.01 3knl s VAL 91 Ca -0.05 -0.52 -0.29 0.00 0.00 0.00 0.00 61.98 61.12 3knl s VAL 91 Cb -0.19 -3.29 0.00 0.00 0.00 0.00 0.00 36.38 32.90 3knl s VAL 91 CO -0.04 0.22 1.04 -0.75 0.00 0.00 0.00 175.10 175.58 3knl s LYS 92 N -2.15 4.30 0.01 2.72 2.20 -1.26 -0.03 119.74 125.53 3knl s LYS 92 Ca 0.28 1.38 -0.37 0.00 -0.36 0.00 0.00 55.97 56.91 3knl s LYS 92 Cb -0.12 -3.62 -0.16 0.00 -1.51 0.00 0.00 37.83 32.42 3knl s LYS 92 CO 0.20 -0.56 1.52 0.43 -0.36 0.00 0.00 175.35 176.58 3knl n SER 93 N 6.01 2.23 -4.51 1.43 7.64 0.14 -4.87 113.62 121.70 3knl n SER 93 Ca 0.11 1.09 -0.31 0.00 1.01 0.00 0.00 58.87 60.77 3knl n SER 93 Cb 0.47 -1.24 -0.12 0.00 -1.01 0.00 0.00 64.21 62.31 3knl n SER 93 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 3knl s GLN 94 N 1.52 2.29 -0.47 1.43 -0.21 -1.26 -4.98 119.66 117.98 3knl s GLN 94 Ca 0.87 -0.86 -0.21 0.00 0.02 0.00 0.00 55.36 55.19 3knl s GLN 94 Cb -0.90 -2.32 0.04 0.00 1.00 0.00 0.00 33.01 30.82 3knl s GLN 94 CO 0.50 0.57 0.68 -1.21 -2.12 0.00 0.00 175.29 173.71 3knl s GLU 95 N -1.36 3.24 0.00 2.91 2.02 -1.26 -4.97 118.70 119.29 3knl s GLU 95 Ca 0.15 -0.49 0.00 0.00 0.02 0.00 0.00 54.97 54.65 3knl s GLU 95 Cb -0.11 -4.00 0.00 0.00 0.10 0.00 0.00 34.13 30.12 3knl s GLU 95 CO 0.06 -1.13 0.00 -2.30 0.02 0.00 0.00 175.26 171.91 3knl n PRO 96 N 6.40 0.00 -3.81 0.39 -0.02 -1.26 -4.98 135.00 131.73 3knl n PRO 96 Ca -0.02 0.00 -0.37 0.00 -2.02 0.00 0.00 63.50 61.09 3knl n PRO 96 Cb 0.47 0.00 -0.13 0.00 -0.02 0.00 0.00 33.50 33.82 3knl n PRO 96 CO 0.00 0.00 0.00 0.12 1.98 0.00 0.00 175.50 177.60 3knl s PHE 97 N 0.00 3.25 -0.02 6.00 5.36 -1.26 -5.09 117.98 126.22 3knl s PHE 97 Ca 0.00 -1.57 0.06 0.00 -0.96 0.00 0.00 56.93 54.47 3knl s PHE 97 Cb 0.00 -2.21 -0.01 0.00 -0.34 0.00 0.00 43.02 40.45 3knl s PHE 97 CO 0.00 -0.75 -0.21 -0.48 -1.46 0.00 0.00 175.22 172.32 3knl s LEU 98 N 1.35 2.02 0.44 6.12 0.05 -1.26 -5.15 118.68 122.26 3knl s LEU 98 Ca -0.03 -0.39 0.07 0.00 0.05 0.00 0.00 54.13 53.83 3knl s LEU 98 Cb -0.19 -1.09 0.01 0.00 -2.05 0.00 0.00 46.19 42.87 3knl s LEU 98 CO 0.01 0.24 0.61 0.00 -0.55 0.00 0.00 176.35 176.66 3knl s ALA 99 N -0.37 4.38 -1.33 1.48 0.00 -1.26 -4.42 121.76 120.24 3knl s ALA 99 Ca 0.05 -1.59 -0.07 0.00 0.00 0.00 0.00 51.96 50.35 3knl s ALA 99 Cb -0.09 -1.73 0.01 0.00 0.00 0.00 0.00 23.12 21.31 3knl s ALA 99 CO 0.00 -0.36 1.15 0.09 0.00 0.00 0.00 175.76 176.64 3knl n ASN 100 N -1.94 -5.51 0.00 0.00 5.03 -1.26 -5.33 115.26 106.24 3knl n ASN 100 Ca 0.08 -0.56 0.00 0.00 0.87 0.00 0.00 54.58 54.97 3knl n ASN 100 Cb 0.59 -5.05 0.00 0.00 -1.02 0.00 0.00 39.78 34.30 3knl n ASN 100 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.26 175.43