#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2omo s TYR -4 N 0.00 3.59 0.22 -1.77 2.02 -1.26 -5.03 117.35 115.11 2omo s TYR -4 Ca 0.00 1.56 -0.13 0.00 -0.37 0.00 0.00 57.07 58.13 2omo s TYR -4 Cb 0.00 -3.27 -0.08 0.00 -0.40 0.00 0.00 41.96 38.21 2omo s TYR -4 CO 0.00 -0.62 0.61 -0.06 -1.57 0.00 0.00 175.55 173.91 2omo s PHE -3 N 0.20 3.50 0.12 2.71 0.40 -1.26 -5.04 117.98 118.61 2omo s PHE -3 Ca 0.51 1.07 -0.31 0.00 -0.60 0.00 0.00 56.93 57.60 2omo s PHE -3 Cb -0.28 -2.39 -0.09 0.00 0.51 0.00 0.00 43.02 40.77 2omo s PHE -3 CO 0.32 0.30 1.55 1.14 0.70 0.00 0.00 175.22 179.24 2omo s GLN -2 N -2.45 4.23 0.33 0.44 1.03 -1.26 -4.97 119.66 117.01 2omo s GLN -2 Ca 0.45 2.28 -0.28 0.00 0.04 0.00 0.00 55.36 57.84 2omo s GLN -2 Cb -0.13 -3.33 -0.10 0.00 0.03 0.00 0.00 33.01 29.48 2omo s GLN -2 CO 0.20 -0.62 1.24 0.20 -2.54 0.00 0.00 175.29 173.77 2omo s GLY -1 N 1.57 3.00 -0.18 2.60 0.00 -1.26 -4.80 107.32 108.24 2omo s GLY -1 Ca 0.70 1.14 0.16 0.00 0.00 0.00 0.00 44.72 46.72 2omo s GLY -1 CO 0.31 1.76 1.55 1.42 0.00 0.00 0.00 173.10 178.15 2omo n HIS 0 N 0.78 1.38 -3.96 1.90 -0.00 0.66 -4.93 115.22 111.05 2omo n HIS 0 Ca 0.00 -0.78 -0.22 0.00 -0.00 0.00 0.00 57.72 56.72 2omo n HIS 0 Cb 0.43 -0.36 -0.17 0.00 -0.00 0.00 0.00 29.99 29.89 2omo n HIS 0 CO 0.00 0.00 0.00 -0.47 -0.00 0.00 0.00 176.34 175.87 2omo s TYR 2 N -2.61 0.84 -0.07 4.41 5.04 0.13 -4.79 117.35 120.30 2omo s TYR 2 Ca 0.47 -0.28 0.02 0.00 -2.44 0.00 0.00 57.07 54.84 2omo s TYR 2 Cb 0.36 -0.82 0.01 0.00 0.35 0.00 0.00 41.96 41.86 2omo s TYR 2 CO 0.13 -0.30 -0.14 0.08 -1.34 0.00 0.00 175.55 173.98 2omo s VAL 3 N 1.50 1.29 -0.19 3.14 1.01 -0.15 -0.84 120.40 126.16 2omo s VAL 3 Ca -0.02 -0.57 -0.02 0.00 0.00 0.00 0.00 61.98 61.37 2omo s VAL 3 Cb -0.13 -1.17 -0.01 0.00 0.00 0.00 0.00 36.38 35.07 2omo s VAL 3 CO -0.03 0.39 -0.09 -0.89 0.00 0.00 0.00 175.10 174.48 2omo s THR 4 N 0.64 3.10 -0.36 3.92 2.01 0.05 0.08 115.64 125.08 2omo s THR 4 Ca -0.15 -0.60 -0.17 0.00 0.31 0.00 0.00 61.69 61.08 2omo s THR 4 Cb -0.16 -2.37 -0.00 0.00 0.01 0.00 0.00 72.50 69.97 2omo s THR 4 CO 0.04 0.47 0.46 -0.63 -0.69 0.00 0.00 174.62 174.27 2omo s ILE 5 N 1.18 5.06 -0.28 1.82 1.01 0.19 -1.29 121.20 128.89 2omo s ILE 5 Ca 0.02 0.17 -0.08 0.00 0.00 0.00 0.00 60.65 60.75 2omo s ILE 5 Cb -0.14 -3.94 -0.01 0.00 0.01 0.00 0.00 42.46 38.37 2omo s ILE 5 CO -0.03 -0.21 0.11 -0.69 0.00 0.00 0.00 174.94 174.12 2omo s VAL 6 N 2.27 4.40 -0.20 2.92 1.01 -0.07 -0.47 120.40 130.26 2omo s VAL 6 Ca 0.16 -0.36 -0.08 0.00 0.00 0.00 0.00 61.98 61.70 2omo s VAL 6 Cb -0.16 -3.18 -0.04 0.00 0.00 0.00 0.00 36.38 33.01 2omo s VAL 6 CO 0.13 0.18 0.08 -0.31 0.00 0.00 0.00 175.10 175.17 2omo s TYR 7 N 1.60 3.23 -0.05 5.22 2.02 0.47 -1.02 117.35 128.82 2omo s TYR 7 Ca 0.05 0.02 0.02 0.00 -0.37 0.00 0.00 57.07 56.79 2omo s TYR 7 Cb -0.16 -2.13 0.02 0.00 -0.40 0.00 0.00 41.96 39.29 2omo s TYR 7 CO 0.05 0.06 -0.07 0.00 -1.57 0.00 0.00 175.55 174.02 2omo s ALA 8 N 0.66 0.90 -0.19 3.71 0.00 -0.37 -1.92 121.76 124.53 2omo s ALA 8 Ca 0.04 -0.19 -0.03 0.00 0.00 0.00 0.00 51.96 51.78 2omo s ALA 8 Cb -0.13 -0.47 -0.01 0.00 0.00 0.00 0.00 23.12 22.50 2omo s ALA 8 CO 0.02 0.04 -0.05 -1.12 0.00 0.00 0.00 175.76 174.64 2omo s SER 9 N 0.81 4.37 0.09 0.00 0.01 -1.26 -0.58 113.70 117.13 2omo s SER 9 Ca -0.13 -0.32 0.04 0.00 1.31 0.00 0.00 55.95 56.85 2omo s SER 9 Cb -0.15 -1.73 -0.04 0.00 0.21 0.00 0.00 66.02 64.31 2omo s SER 9 CO 0.02 0.05 0.05 -0.69 0.41 0.00 0.00 173.24 173.08 2omo s VAL 10 N 1.07 4.36 0.50 3.43 1.01 -0.04 0.01 120.40 130.74 2omo s VAL 10 Ca 0.01 -0.85 -0.23 0.00 0.00 0.00 0.00 61.98 60.90 2omo s VAL 10 Cb -0.15 -3.10 -0.07 0.00 0.00 0.00 0.00 36.38 33.07 2omo s VAL 10 CO -0.00 0.11 1.38 0.29 0.00 0.00 0.00 175.10 176.89 2omo n LYS 11 N 0.46 1.94 0.27 2.72 5.02 0.03 -4.58 118.16 124.03 2omo n LYS 11 Ca -0.09 0.70 0.10 0.00 -2.02 0.00 0.00 58.31 57.00 2omo n LYS 11 Cb 0.52 -2.59 0.71 0.00 -0.02 0.00 0.00 35.03 33.65 2omo n LYS 11 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 2omo h THR 12 N 1.83 0.87 -0.58 -0.18 1.35 -1.96 -0.67 112.91 113.58 2omo h THR 12 Ca -0.51 -0.01 0.00 0.00 -0.55 0.00 0.00 66.41 65.34 2omo h THR 12 Cb 1.29 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 68.72 2omo h THR 12 CO 0.59 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 174.96 2omo n ASP 13 N -4.35 3.52 -0.47 5.36 5.75 -1.26 -4.31 116.55 120.80 2omo n ASP 13 Ca -0.03 -2.13 0.04 0.00 -0.01 0.00 0.00 54.79 52.66 2omo n ASP 13 Cb 0.09 -0.45 0.11 0.00 -1.03 0.00 0.00 41.12 39.85 2omo n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2omo n LYS 14 N 1.14 2.90 -0.09 0.11 4.76 -0.26 -4.73 118.16 122.00 2omo n LYS 14 Ca 0.21 -1.92 -0.10 0.00 -2.87 0.00 0.00 58.31 53.63 2omo n LYS 14 Cb 0.60 -1.21 -0.03 0.00 -1.84 0.00 0.00 35.03 32.55 2omo n LYS 14 CO 0.00 0.00 0.00 1.79 -1.37 0.00 0.00 177.40 177.82 2omo h THR 15 N 1.45 1.18 -0.66 -0.18 1.35 -1.75 0.46 112.91 114.76 2omo h THR 15 Ca 0.00 -0.54 -0.07 0.00 -0.55 0.00 0.00 66.41 65.25 2omo h THR 15 Cb 0.69 1.01 -0.03 0.00 -1.73 0.00 0.00 68.15 68.09 2omo h THR 15 CO 0.00 0.18 0.14 -0.33 -0.25 0.00 0.00 175.52 175.26 2omo h GLU 16 N 0.30 1.06 -0.38 4.72 5.08 -1.94 -1.60 114.58 121.82 2omo h GLU 16 Ca 0.09 -0.26 -0.06 0.00 -1.00 0.00 0.00 59.36 58.13 2omo h GLU 16 Cb 0.18 -0.14 -0.01 0.00 0.50 0.00 0.00 28.75 29.28 2omo h GLU 16 CO -0.01 0.95 0.00 0.00 -1.00 0.00 0.00 179.01 178.96 2omo h ALA 17 N 1.14 0.51 -0.74 3.43 0.00 -1.82 -2.06 119.26 119.72 2omo h ALA 17 Ca 0.21 -0.25 -0.03 0.00 0.00 0.00 0.00 54.91 54.84 2omo h ALA 17 Cb 0.39 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 2omo h ALA 17 CO 0.01 0.28 0.36 0.35 0.00 0.00 0.00 179.25 180.25 2omo h PHE 18 N 0.49 1.06 -0.20 0.00 3.57 -0.81 -1.83 116.94 119.21 2omo h PHE 18 Ca 0.11 -0.05 0.02 0.00 3.53 0.00 0.00 57.97 61.58 2omo h PHE 18 Cb 0.46 -0.33 -0.02 0.00 2.79 0.00 0.00 35.95 38.85 2omo h PHE 18 CO 0.04 0.77 0.06 -0.22 -2.23 0.00 0.00 178.31 176.73 2omo h LYS 19 N 1.03 0.15 -0.44 1.11 3.64 -1.02 -0.30 116.57 120.74 2omo h LYS 19 Ca 0.26 -0.01 -0.09 0.00 -1.27 0.00 0.00 60.65 59.54 2omo h LYS 19 Cb 0.10 -0.03 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 2omo h LYS 19 CO -0.03 0.10 -0.06 1.49 -2.27 0.00 0.00 179.45 178.67 2omo h GLU 20 N 0.15 0.82 -0.48 1.90 4.57 -1.22 0.86 114.58 121.18 2omo h GLU 20 Ca 0.09 -0.30 -0.09 0.00 -1.18 0.00 0.00 59.36 57.89 2omo h GLU 20 Cb 0.07 -0.06 -0.02 0.00 -0.16 0.00 0.00 28.75 28.58 2omo h GLU 20 CO -0.10 0.92 -0.05 0.00 -1.18 0.00 0.00 179.01 178.60 2omo h ALA 21 N 0.88 1.00 0.03 2.92 0.00 -1.14 -2.96 119.26 119.98 2omo h ALA 21 Ca 0.12 -0.30 -0.21 0.00 0.00 0.00 0.00 54.91 54.52 2omo h ALA 21 Cb 0.59 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.17 2omo h ALA 21 CO 0.04 0.61 -0.97 1.15 0.00 0.00 0.00 179.25 180.07 2omo h THR 22 N 0.77 1.57 0.00 0.00 2.02 -0.88 -2.88 112.91 113.51 2omo h THR 22 Ca 0.14 -2.94 0.00 0.00 0.77 0.00 0.00 66.41 64.38 2omo h THR 22 Cb 0.54 2.66 0.00 0.00 -1.74 0.00 0.00 68.15 69.61 2omo h THR 22 CO 0.03 0.85 0.00 -1.14 0.37 0.00 0.00 175.52 175.63 2omo n ARG 23 N -3.54 0.00 0.00 6.66 0.63 0.28 0.18 116.66 120.87 2omo n ARG 23 Ca -0.03 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.90 2omo n ARG 23 Cb 0.88 -0.74 0.00 0.00 0.45 0.00 0.00 32.46 33.05 2omo n ARG 23 CO 0.00 0.00 0.00 -1.71 -2.51 0.00 0.00 177.63 173.41 2omo n ASN 25 N 0.17 0.00 -0.11 6.15 4.05 -1.09 -1.22 115.26 123.21 2omo n ASN 25 Ca 0.00 0.00 -0.05 0.00 0.45 0.00 0.00 54.58 54.98 2omo n ASN 25 Cb 0.00 0.00 0.01 0.00 1.23 0.00 0.00 39.78 41.02 2omo n ASN 25 CO 0.00 0.00 0.00 -0.74 -3.05 0.00 0.00 177.26 173.47 2omo h HIS 26 N 0.00 -0.41 -0.30 1.20 2.76 -0.56 -0.05 115.15 117.79 2omo h HIS 26 Ca 0.00 0.04 -0.05 0.00 -2.20 0.00 0.00 60.37 58.16 2omo h HIS 26 Cb 0.00 0.24 -0.02 0.00 1.55 0.00 0.00 27.41 29.18 2omo h HIS 26 CO 0.00 -0.25 -0.03 0.93 -1.30 0.00 0.00 177.93 177.29 2omo h GLU 27 N -0.09 0.47 0.01 5.26 5.08 -1.41 -1.28 114.58 122.61 2omo h GLU 27 Ca 0.19 -0.10 -0.23 0.00 -1.00 0.00 0.00 59.36 58.22 2omo h GLU 27 Cb 0.39 -0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.54 2omo h GLU 27 CO -0.45 0.52 -1.13 1.96 -1.00 0.00 0.00 179.01 178.90 2omo h GLN 28 N 0.45 0.01 -0.18 2.33 1.08 -1.79 -3.38 115.11 113.63 2omo h GLN 28 Ca 0.10 -0.02 -0.17 0.00 -1.45 0.00 0.00 58.65 57.11 2omo h GLN 28 Cb 0.34 0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 27.77 2omo h GLN 28 CO 0.01 0.92 -0.57 0.77 -0.95 0.00 0.00 178.83 179.01 2omo h SER 29 N 0.00 0.64 0.29 1.46 0.02 0.14 -2.03 113.55 114.08 2omo h SER 29 Ca -0.06 -0.35 0.00 0.00 -0.84 0.00 0.00 61.79 60.53 2omo h SER 29 Cb 1.82 -0.19 0.00 0.00 0.14 0.00 0.00 62.40 64.18 2omo h SER 29 CO 0.12 1.08 0.00 2.30 -1.14 0.00 0.00 176.83 179.19 2omo n ILE 30 N -3.95 1.05 1.17 3.27 -5.35 -0.85 -1.65 119.36 113.06 2omo n ILE 30 Ca -0.03 0.50 0.12 0.00 -0.27 0.00 0.00 62.75 63.07 2omo n ILE 30 Cb 0.62 -1.46 0.24 0.00 -1.74 0.00 0.00 39.64 37.29 2omo n ILE 30 CO 0.00 0.00 0.00 0.54 -1.76 0.00 0.00 176.55 175.33 2omo n ARG 31 N -2.14 1.56 -2.64 6.28 5.12 -0.77 -4.86 116.66 119.21 2omo n ARG 31 Ca 0.00 -1.14 -0.39 0.00 -1.93 0.00 0.00 57.85 54.38 2omo n ARG 31 Cb 0.11 -1.48 -0.05 0.00 -1.16 0.00 0.00 32.46 29.88 2omo n ARG 31 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 2omo s GLU 32 N -2.23 4.69 0.00 5.56 2.02 -0.66 -4.95 118.70 123.13 2omo s GLU 32 Ca 0.27 1.58 -0.35 0.00 0.02 0.00 0.00 54.97 56.50 2omo s GLU 32 Cb 0.20 -3.12 -0.13 0.00 0.10 0.00 0.00 34.13 31.17 2omo s GLU 32 CO 0.43 0.32 1.73 -2.30 0.02 0.00 0.00 175.26 175.46 2omo n PRO 33 N 1.13 2.05 -0.05 0.39 -0.02 -1.26 -1.60 135.00 135.64 2omo n PRO 33 Ca -0.01 0.75 0.00 0.00 -2.02 0.00 0.00 63.50 62.22 2omo n PRO 33 Cb 0.47 -2.54 0.00 0.00 -0.02 0.00 0.00 33.50 31.41 2omo n PRO 33 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2omo n GLY 34 N 3.93 0.93 3.74 -1.23 0.00 -1.26 -4.95 105.19 106.34 2omo n GLY 34 Ca 0.21 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.93 2omo n GLY 34 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 2omo s ASN 35 N -2.71 3.49 0.64 1.61 3.84 -0.62 -0.64 114.94 120.55 2omo s ASN 35 Ca 0.00 1.29 -0.18 0.00 0.21 0.00 0.00 52.86 54.18 2omo s ASN 35 Cb 0.00 -1.96 -0.01 0.00 -0.55 0.00 0.00 41.25 38.72 2omo s ASN 35 CO 0.00 -2.60 1.30 -0.13 -2.79 0.00 0.00 177.10 172.89 2omo s ARG 37 N -5.04 2.59 -0.40 0.43 3.00 -0.96 -4.92 118.95 113.65 2omo s ARG 37 Ca 0.63 2.09 0.10 0.00 0.00 0.00 0.00 55.73 58.56 2omo s ARG 37 Cb -0.17 -1.88 0.35 0.00 0.00 0.00 0.00 34.95 33.26 2omo s ARG 37 CO 0.56 -1.58 0.93 0.34 0.00 0.00 0.00 175.30 175.56 2omo n PHE 38 N -1.84 -1.02 -2.45 -0.53 7.35 -1.21 -0.78 117.46 117.00 2omo n PHE 38 Ca 0.15 -2.98 -0.38 0.00 -0.76 0.00 0.00 57.45 53.48 2omo n PHE 38 Cb 0.48 0.47 -0.04 0.00 0.35 0.00 0.00 39.48 40.74 2omo n PHE 38 CO 0.00 0.00 0.00 -0.51 -0.76 0.00 0.00 176.76 175.49 2omo s ASP 39 N -1.99 6.89 -0.17 -2.13 1.01 -0.69 -4.81 116.67 114.79 2omo s ASP 39 Ca 0.31 2.22 0.00 0.00 0.71 0.00 0.00 52.55 55.79 2omo s ASP 39 Cb 0.34 -2.61 0.00 0.00 1.01 0.00 0.00 42.92 41.67 2omo s ASP 39 CO -0.06 -0.40 -0.16 -0.63 0.21 0.00 0.00 175.17 174.13 2omo s ILE 40 N -1.40 2.53 0.08 0.77 -1.09 -1.26 -0.69 121.20 120.14 2omo s ILE 40 Ca 0.52 -0.80 0.08 0.00 -2.23 0.00 0.00 60.65 58.22 2omo s ILE 40 Cb -0.28 -2.07 -0.03 0.00 -1.58 0.00 0.00 42.46 38.49 2omo s ILE 40 CO 0.36 0.51 -0.20 -0.76 -1.23 0.00 0.00 174.94 173.62 2omo s LEU 41 N 1.04 2.26 -0.09 2.97 1.43 0.46 -4.99 118.68 121.76 2omo s LEU 41 Ca -0.01 -0.64 0.03 0.00 -1.03 0.00 0.00 54.13 52.48 2omo s LEU 41 Cb -0.15 -0.86 -0.02 0.00 0.03 0.00 0.00 46.19 45.19 2omo s LEU 41 CO -0.04 0.07 -0.17 -1.58 0.23 0.00 0.00 176.35 174.86 2omo s GLN 42 N -1.70 2.92 0.30 1.70 0.74 -1.26 -1.03 119.66 121.33 2omo s GLN 42 Ca 0.06 -0.75 -0.29 0.00 0.05 0.00 0.00 55.36 54.43 2omo s GLN 42 Cb -0.10 -2.43 -0.10 0.00 1.10 0.00 0.00 33.01 31.48 2omo s GLN 42 CO 0.03 0.37 1.35 0.45 -0.55 0.00 0.00 175.29 176.95 2omo s SER 43 N -0.09 6.73 0.34 6.67 0.15 0.31 -4.91 113.70 122.89 2omo s SER 43 Ca -0.03 2.68 0.16 0.00 0.70 0.00 0.00 55.95 59.47 2omo s SER 43 Cb -0.14 -2.64 0.52 0.00 -1.71 0.00 0.00 66.02 62.05 2omo s SER 43 CO 0.04 -0.60 1.66 0.00 1.20 0.00 0.00 173.24 175.55 2omo h ALA 44 N 3.92 0.93 0.00 5.45 0.00 -1.99 -3.29 119.26 124.27 2omo h ALA 44 Ca -0.48 -0.41 -0.11 0.00 0.00 0.00 0.00 54.91 53.90 2omo h ALA 44 Cb 1.22 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.92 2omo h ALA 44 CO 0.69 0.57 -0.54 -0.44 0.00 0.00 0.00 179.25 179.53 2omo h ASP 45 N 0.00 0.00 -1.62 0.00 3.32 -1.97 -3.44 116.42 112.72 2omo h ASP 45 Ca -0.00 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.05 2omo h ASP 45 Cb 1.02 0.00 -0.24 0.00 0.22 0.00 0.00 39.33 40.33 2omo h ASP 45 CO 0.06 0.54 -0.30 -0.62 -1.72 0.00 0.00 179.24 177.20 2omo s ASP 46 N -6.81 -0.81 0.02 6.45 -1.08 -1.24 -5.05 116.67 108.15 2omo s ASP 46 Ca -0.01 0.89 0.13 0.00 -0.52 0.00 0.00 52.55 53.03 2omo s ASP 46 Cb 0.13 1.84 0.54 0.00 -1.46 0.00 0.00 42.92 43.98 2omo s ASP 46 CO 0.75 -0.26 1.40 -0.81 0.52 0.00 0.00 175.17 176.77 2omo n PRO 47 N 5.41 0.01 -0.01 4.34 -0.04 -1.26 -1.80 135.00 141.66 2omo n PRO 47 Ca -0.05 0.31 0.14 0.00 -0.04 0.00 0.00 63.50 63.86 2omo n PRO 47 Cb 0.50 -1.53 0.57 0.00 -0.04 0.00 0.00 33.50 33.00 2omo n PRO 47 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 2omo n THR 48 N -1.55 0.02 -4.23 0.52 -2.24 -1.26 -4.81 114.28 100.72 2omo n THR 48 Ca 0.03 -0.22 -0.34 0.00 -2.27 0.00 0.00 64.05 61.25 2omo n THR 48 Cb 0.14 0.32 -0.11 0.00 -2.10 0.00 0.00 70.33 68.59 2omo n THR 48 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 2omo s ARG 49 N -1.98 3.80 0.17 -0.78 1.81 -0.74 -0.86 118.95 120.37 2omo s ARG 49 Ca 0.39 -0.45 0.05 0.00 -1.72 0.00 0.00 55.73 54.00 2omo s ARG 49 Cb 0.21 -3.04 -0.05 0.00 -0.45 0.00 0.00 34.95 31.62 2omo s ARG 49 CO 0.33 0.25 -0.09 -0.06 -0.68 0.00 0.00 175.30 175.05 2omo s PHE 50 N 0.38 1.41 -0.04 -0.53 0.08 0.25 -0.53 117.98 119.00 2omo s PHE 50 Ca -0.01 -0.74 0.04 0.00 0.12 0.00 0.00 56.93 56.33 2omo s PHE 50 Cb -0.13 -0.72 0.00 0.00 -0.57 0.00 0.00 43.02 41.59 2omo s PHE 50 CO 0.02 0.13 -0.15 0.08 -0.10 0.00 0.00 175.22 175.19 2omo s VAL 51 N -3.26 1.27 -0.29 -0.44 1.01 -0.20 -1.24 120.40 117.26 2omo s VAL 51 Ca 0.20 -0.62 -0.09 0.00 0.00 0.00 0.00 61.98 61.47 2omo s VAL 51 Cb 0.02 -1.11 -0.02 0.00 0.00 0.00 0.00 36.38 35.28 2omo s VAL 51 CO 0.03 0.37 0.13 -0.76 0.00 0.00 0.00 175.10 174.88 2omo s LEU 52 N 0.18 3.90 -0.52 3.92 1.02 -0.19 -0.41 118.68 126.58 2omo s LEU 52 Ca -0.06 -0.38 -0.17 0.00 0.02 0.00 0.00 54.13 53.55 2omo s LEU 52 Cb -0.12 -1.99 0.10 0.00 0.02 0.00 0.00 46.19 44.20 2omo s LEU 52 CO 0.02 -0.13 0.51 -0.47 0.02 0.00 0.00 176.35 176.30 2omo s TYR 53 N 1.63 3.19 -0.38 0.29 5.04 0.13 -0.89 117.35 126.36 2omo s TYR 53 Ca 0.05 -1.05 -0.04 0.00 -2.44 0.00 0.00 57.07 53.59 2omo s TYR 53 Cb -0.16 -3.62 0.08 0.00 0.35 0.00 0.00 41.96 38.61 2omo s TYR 53 CO 0.06 -1.00 0.16 -1.21 -1.34 0.00 0.00 175.55 172.22 2omo s GLU 54 N 1.89 2.27 -0.10 4.97 2.02 -0.41 -1.70 118.70 127.63 2omo s GLU 54 Ca 0.06 -1.57 0.02 0.00 0.02 0.00 0.00 54.97 53.50 2omo s GLU 54 Cb -0.26 -3.52 -0.01 0.00 0.10 0.00 0.00 34.13 30.44 2omo s GLU 54 CO 0.05 -0.91 -0.17 0.00 0.02 0.00 0.00 175.26 174.25 2omo s ALA 55 N 1.24 2.47 0.17 5.21 0.00 0.04 -0.77 121.76 130.13 2omo s ALA 55 Ca 0.03 -0.94 0.05 0.00 0.00 0.00 0.00 51.96 51.10 2omo s ALA 55 Cb -0.22 -1.02 -0.05 0.00 0.00 0.00 0.00 23.12 21.83 2omo s ALA 55 CO -0.02 0.32 -0.10 0.71 0.00 0.00 0.00 175.76 176.68 2omo s TYR 56 N 0.14 1.41 0.27 0.00 2.02 -0.02 -2.26 117.35 118.92 2omo s TYR 56 Ca -0.09 -0.74 -0.04 0.00 -0.37 0.00 0.00 57.07 55.83 2omo s TYR 56 Cb -0.15 -0.72 0.35 0.00 -0.40 0.00 0.00 41.96 41.03 2omo s TYR 56 CO 0.06 0.13 1.93 0.87 -1.57 0.00 0.00 175.55 176.97 2omo h LYS 57 N 2.68 1.19 -4.10 -0.62 1.79 -1.17 0.37 116.57 116.71 2omo h LYS 57 Ca -0.37 -0.09 -0.12 0.00 -2.18 0.00 0.00 60.65 57.89 2omo h LYS 57 Cb 1.20 -0.26 -0.14 0.00 -1.58 0.00 0.00 32.23 31.45 2omo h LYS 57 CO 0.63 0.80 -0.54 0.95 -1.08 0.00 0.00 179.45 180.22 2omo s THR 58 N -5.96 0.16 0.31 -0.16 -4.23 -1.26 -3.98 115.64 100.52 2omo s THR 58 Ca -0.12 -1.59 0.06 0.00 -1.18 0.00 0.00 61.69 58.85 2omo s THR 58 Cb 0.18 -1.58 0.30 0.00 1.34 0.00 0.00 72.50 72.74 2omo s THR 58 CO 0.81 -0.73 1.81 -0.09 -0.54 0.00 0.00 174.62 175.88 2omo h ARG 59 N 2.92 0.78 -0.74 3.99 2.43 -1.91 -2.03 114.38 119.82 2omo h ARG 59 Ca -0.34 -0.05 0.01 0.00 -0.81 0.00 0.00 59.98 58.80 2omo h ARG 59 Cb 1.18 -0.18 -0.04 0.00 -0.42 0.00 0.00 29.97 30.51 2omo h ARG 59 CO 0.60 0.52 0.49 -0.22 -1.51 0.00 0.00 179.97 179.85 2omo h LYS 60 N 0.81 0.94 -0.50 0.20 3.64 -1.99 0.75 116.57 120.42 2omo h LYS 60 Ca 0.53 -0.06 -0.11 0.00 -1.27 0.00 0.00 60.65 59.75 2omo h LYS 60 Cb 0.77 -0.21 -0.02 0.00 -0.41 0.00 0.00 32.23 32.36 2omo h LYS 60 CO -0.31 0.62 -0.11 -0.44 -2.27 0.00 0.00 179.45 176.94 2omo h ASP 61 N 0.97 0.97 -0.62 4.20 3.32 -1.74 -0.05 116.42 123.47 2omo h ASP 61 Ca 0.28 -0.36 -0.03 0.00 0.02 0.00 0.00 57.03 56.94 2omo h ASP 61 Cb -0.07 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.19 2omo h ASP 61 CO -0.07 1.10 0.25 0.00 -1.72 0.00 0.00 179.24 178.81 2omo h ALA 62 N 0.90 0.80 -0.64 3.45 0.00 -0.90 -1.41 119.26 121.47 2omo h ALA 62 Ca 0.13 -0.16 0.04 0.00 0.00 0.00 0.00 54.91 54.91 2omo h ALA 62 Cb 0.67 -0.24 -0.05 0.00 0.00 0.00 0.00 17.79 18.17 2omo h ALA 62 CO 0.05 0.41 0.38 0.00 0.00 0.00 0.00 179.25 180.08 2omo h ALA 63 N 1.10 0.83 -0.67 0.00 0.00 -0.66 -2.58 119.26 117.28 2omo h ALA 63 Ca 0.21 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.11 2omo h ALA 63 Cb 0.19 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2omo h ALA 63 CO -0.02 0.10 0.42 0.00 0.00 0.00 0.00 179.25 179.75 2omo h ALA 64 N 1.30 1.48 -0.97 0.00 0.00 -0.66 -1.94 119.26 118.47 2omo h ALA 64 Ca 0.27 -0.06 0.12 0.00 0.00 0.00 0.00 54.91 55.23 2omo h ALA 64 Cb 0.08 -0.27 -0.08 0.00 0.00 0.00 0.00 17.79 17.52 2omo h ALA 64 CO -0.13 0.46 0.62 1.25 0.00 0.00 0.00 179.25 181.45 2omo h HIS 65 N 0.91 1.07 0.00 0.00 6.17 -0.85 -1.70 115.15 120.75 2omo h HIS 65 Ca 0.24 0.03 0.00 0.00 0.71 0.00 0.00 60.37 61.35 2omo h HIS 65 Cb -0.06 -0.34 0.00 0.00 2.52 0.00 0.00 27.41 29.53 2omo h HIS 65 CO 0.00 0.43 0.00 1.63 0.71 0.00 0.00 177.93 180.70 2omo n LYS 66 N -4.59 0.61 0.00 5.26 5.02 -0.73 -1.95 118.16 121.77 2omo n LYS 66 Ca 0.18 0.02 0.10 0.00 -2.02 0.00 0.00 58.31 56.59 2omo n LYS 66 Cb 0.37 -1.50 0.07 0.00 -0.02 0.00 0.00 35.03 33.94 2omo n LYS 66 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 2omo n GLU 67 N -1.16 1.78 -2.41 1.97 -0.58 -0.65 -4.74 120.64 114.85 2omo n GLU 67 Ca 0.17 -1.55 -0.32 0.00 -0.42 0.00 0.00 57.16 55.03 2omo n GLU 67 Cb 0.17 -1.39 -0.03 0.00 -0.57 0.00 0.00 31.44 29.61 2omo n GLU 67 CO 0.00 0.00 0.00 0.95 -0.48 0.00 0.00 177.13 177.60 2omo s THR 68 N -1.83 4.45 0.23 2.62 -4.23 -0.83 -4.95 115.64 111.11 2omo s THR 68 Ca 0.22 1.21 -0.05 0.00 -1.18 0.00 0.00 61.69 61.89 2omo s THR 68 Cb 0.17 -3.68 0.10 0.00 1.34 0.00 0.00 72.50 70.43 2omo s THR 68 CO 0.31 -0.64 1.72 0.00 -0.54 0.00 0.00 174.62 175.47 2omo h ALA 69 N 0.97 1.00 -0.29 3.99 0.00 -1.95 -1.81 119.26 121.18 2omo h ALA 69 Ca -0.47 -0.27 -0.16 0.00 0.00 0.00 0.00 54.91 54.00 2omo h ALA 69 Cb 1.19 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.75 2omo h ALA 69 CO 0.61 0.62 -0.46 1.12 0.00 0.00 0.00 179.25 181.14 2omo h HIS 70 N 0.87 0.94 -0.13 0.00 2.07 -1.93 -1.00 115.15 115.97 2omo h HIS 70 Ca 0.17 -0.30 0.00 0.00 -2.85 0.00 0.00 60.37 57.39 2omo h HIS 70 Cb 0.47 -0.19 -0.01 0.00 2.57 0.00 0.00 27.41 30.25 2omo h HIS 70 CO 0.03 1.08 0.08 -0.92 -3.07 0.00 0.00 177.93 175.13 2omo h TYR 71 N 0.61 0.15 -0.62 6.12 3.20 -1.76 -0.30 116.97 124.37 2omo h TYR 71 Ca 0.03 0.00 -0.06 0.00 3.14 0.00 0.00 58.73 61.85 2omo h TYR 71 Cb 1.03 -0.05 -0.03 0.00 1.54 0.00 0.00 36.73 39.23 2omo h TYR 71 CO 0.06 0.09 0.14 -0.07 -1.64 0.00 0.00 178.16 176.74 2omo h LEU 72 N 0.17 0.95 -0.50 2.82 3.38 -1.16 0.19 115.31 121.16 2omo h LEU 72 Ca 0.05 -0.24 0.01 0.00 0.09 0.00 0.00 57.88 57.79 2omo h LEU 72 Cb -0.01 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.46 2omo h LEU 72 CO -0.02 0.94 0.32 0.74 0.09 0.00 0.00 178.44 180.52 2omo h THR 73 N 0.91 1.12 0.26 0.22 2.02 -1.13 -0.66 112.91 115.65 2omo h THR 73 Ca 0.19 -0.23 -0.01 0.00 0.77 0.00 0.00 66.41 67.13 2omo h THR 73 Cb 0.37 0.40 0.00 0.00 -1.74 0.00 0.00 68.15 67.18 2omo h THR 73 CO 0.00 0.12 -0.12 -0.25 0.37 0.00 0.00 175.52 175.64 2omo h TRP 74 N 0.66 -0.32 -0.69 3.16 7.01 -0.62 -0.69 115.95 124.47 2omo h TRP 74 Ca 0.19 -0.01 0.14 0.00 2.11 0.00 0.00 58.89 61.32 2omo h TRP 74 Cb -0.06 0.11 -0.10 0.00 -2.10 0.00 0.00 29.16 27.00 2omo h TRP 74 CO -0.04 -0.13 0.16 -0.09 -2.79 0.00 0.00 178.44 175.54 2omo h ARG 75 N -0.44 0.26 -0.28 2.65 2.43 -0.54 0.16 114.38 118.62 2omo h ARG 75 Ca -0.04 -0.02 -0.07 0.00 -0.81 0.00 0.00 59.98 59.05 2omo h ARG 75 Cb 0.33 -0.06 -0.01 0.00 -0.42 0.00 0.00 29.97 29.81 2omo h ARG 75 CO 0.06 0.17 -0.09 -0.44 -1.51 0.00 0.00 179.97 178.17 2omo h ASP 76 N 0.27 0.56 -0.45 -3.80 3.32 -0.96 -2.52 116.42 112.83 2omo h ASP 76 Ca 0.38 -0.38 -0.02 0.00 0.02 0.00 0.00 57.03 57.02 2omo h ASP 76 Cb 0.61 -0.15 -0.02 0.00 0.22 0.00 0.00 39.33 39.99 2omo h ASP 76 CO -0.47 0.81 0.19 0.74 -1.72 0.00 0.00 179.24 178.78 2omo h THR 77 N 0.30 1.20 0.00 0.35 2.02 -0.47 -3.25 112.91 113.06 2omo h THR 77 Ca 0.07 -0.62 0.00 0.00 0.77 0.00 0.00 66.41 66.63 2omo h THR 77 Cb 0.57 0.77 0.00 0.00 -1.74 0.00 0.00 68.15 67.75 2omo h THR 77 CO 0.03 0.23 -0.42 1.33 0.37 0.00 0.00 175.52 177.07 2omo n VAL 78 N -4.60 0.02 -0.21 3.16 0.24 -0.02 -4.32 118.33 112.60 2omo n VAL 78 Ca 0.01 -0.02 0.01 0.00 -2.04 0.00 0.00 64.34 62.31 2omo n VAL 78 Cb 0.15 0.09 0.13 0.00 -1.47 0.00 0.00 33.84 32.73 2omo n VAL 78 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 2omo h ALA 79 N 2.97 0.83 0.00 2.33 0.00 -1.49 -0.22 119.26 123.68 2omo h ALA 79 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.02 2omo h ALA 79 Cb 0.51 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.41 2omo h ALA 79 CO 0.00 -0.23 0.00 -3.47 0.00 0.00 0.00 179.25 175.55 2omo n ASP 80 N -5.04 0.00 -4.32 0.00 2.03 -1.26 -4.92 116.55 103.04 2omo n ASP 80 Ca 0.10 -0.49 -0.46 0.00 0.52 0.00 0.00 54.79 54.46 2omo n ASP 80 Cb 0.32 -0.15 -0.02 0.00 -0.72 0.00 0.00 41.12 40.55 2omo n ASP 80 CO 0.00 0.00 0.00 0.26 -1.92 0.00 0.00 177.20 175.54 2omo s TRP 81 N -2.30 3.78 0.00 -0.67 0.51 -0.10 -4.97 118.94 115.19 2omo s TRP 81 Ca 0.34 -2.07 0.00 0.00 -2.12 0.00 0.00 56.10 52.25 2omo s TRP 81 Cb 0.19 -3.79 0.00 0.00 -0.81 0.00 0.00 33.47 29.06 2omo s TRP 81 CO 0.38 -0.98 0.00 0.00 -0.51 0.00 0.00 176.95 175.84 2omo n ALA 83 N 3.87 0.90 -2.88 0.98 0.00 0.10 -0.79 120.51 122.69 2omo n ALA 83 Ca 0.14 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.49 2omo n ALA 83 Cb 0.46 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.85 2omo n ALA 83 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2omo s GLU 84 N -0.90 1.19 0.33 0.00 -1.05 -1.24 -5.01 118.70 112.01 2omo s GLU 84 Ca 0.00 -1.04 -0.28 0.00 -0.15 0.00 0.00 54.97 53.50 2omo s GLU 84 Cb 0.00 0.42 -0.13 0.00 -0.44 0.00 0.00 34.13 33.98 2omo s GLU 84 CO 0.00 -0.45 1.23 -0.35 0.95 0.00 0.00 175.26 176.63 2omo n PRO 85 N -0.24 1.95 -1.78 -4.83 -0.04 -1.26 -4.59 135.00 124.21 2omo n PRO 85 Ca -0.09 0.68 -0.37 0.00 -0.04 0.00 0.00 63.50 63.68 2omo n PRO 85 Cb 0.63 -2.22 0.06 0.00 -0.04 0.00 0.00 33.50 31.93 2omo n PRO 85 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 2omo s ARG 86 N -1.78 2.62 -0.09 0.54 0.52 -1.26 -4.86 118.95 114.64 2omo s ARG 86 Ca 0.56 2.04 0.03 0.00 -0.52 0.00 0.00 55.73 57.84 2omo s ARG 86 Cb -0.60 -1.86 0.01 0.00 0.52 0.00 0.00 34.95 33.01 2omo s ARG 86 CO 0.62 -1.54 -0.17 0.15 0.02 0.00 0.00 175.30 174.37 2omo s LYS 87 N -3.36 2.31 -0.14 3.54 -0.14 -0.81 -4.97 119.74 116.16 2omo s LYS 87 Ca 0.82 -0.61 -0.04 0.00 -1.36 0.00 0.00 55.97 54.77 2omo s LYS 87 Cb -0.37 -1.85 -0.03 0.00 -1.68 0.00 0.00 37.83 33.90 2omo s LYS 87 CO 0.39 0.05 0.01 0.20 -0.76 0.00 0.00 175.35 175.24 2omo s GLY 88 N 0.66 1.83 -0.15 -3.33 0.00 -1.26 -0.39 107.32 104.68 2omo s GLY 88 Ca -0.13 -0.78 -0.00 0.00 0.00 0.00 0.00 44.72 43.80 2omo s GLY 88 CO 0.04 -0.19 -0.13 0.14 0.00 0.00 0.00 173.10 172.95 2omo s VAL 89 N -0.06 2.87 -0.12 1.40 1.01 0.38 -4.94 120.40 120.95 2omo s VAL 89 Ca 0.04 -0.70 -0.12 0.00 0.00 0.00 0.00 61.98 61.20 2omo s VAL 89 Cb -0.13 -2.22 -0.05 0.00 0.00 0.00 0.00 36.38 33.99 2omo s VAL 89 CO 0.02 0.51 0.26 -0.63 0.00 0.00 0.00 175.10 175.25 2omo s ILE 90 N 0.70 5.31 0.10 2.22 1.01 -1.26 -0.63 121.20 128.65 2omo s ILE 90 Ca -0.06 0.48 0.02 0.00 0.00 0.00 0.00 60.65 61.08 2omo s ILE 90 Cb -0.15 -3.57 -0.04 0.00 0.01 0.00 0.00 42.46 38.71 2omo s ILE 90 CO 0.02 0.50 -0.07 -0.31 0.00 0.00 0.00 174.94 175.08 2omo s TYR 91 N -0.30 0.91 -0.14 3.97 2.02 0.11 -5.00 117.35 118.92 2omo s TYR 91 Ca 0.17 -0.86 -0.04 0.00 -0.37 0.00 0.00 57.07 55.97 2omo s TYR 91 Cb -0.13 -0.52 -0.03 0.00 -0.40 0.00 0.00 41.96 40.87 2omo s TYR 91 CO 0.05 -0.12 0.01 0.20 -1.57 0.00 0.00 175.55 174.13 2omo s GLY 92 N -2.90 1.84 -0.13 0.71 0.00 -1.26 -0.98 107.32 104.60 2omo s GLY 92 Ca 0.10 -0.78 -0.29 0.00 0.00 0.00 0.00 44.72 43.74 2omo s GLY 92 CO -0.04 -0.19 1.12 -0.32 0.00 0.00 0.00 173.10 173.67 2omo s GLY 93 N -0.07 2.01 -0.19 0.20 0.00 -1.26 -4.92 107.32 103.08 2omo s GLY 93 Ca 0.04 0.42 -0.13 0.00 0.00 0.00 0.00 44.72 45.05 2omo s GLY 93 CO 0.02 2.17 0.15 1.04 0.00 0.00 0.00 173.10 176.48 2omo n LEU 94 N 5.63 2.25 -3.89 0.66 4.77 -1.26 -0.25 117.00 124.90 2omo n LEU 94 Ca 0.11 0.29 -0.13 0.00 -0.03 0.00 0.00 56.01 56.25 2omo n LEU 94 Cb 0.47 -1.00 -0.14 0.00 -2.33 0.00 0.00 43.42 40.42 2omo n LEU 94 CO 0.54 0.58 -0.37 -0.31 -1.33 0.00 0.00 177.39 176.49 2omo s TYR 95 N -2.46 0.13 0.63 -1.77 2.02 -1.26 -4.10 117.35 110.54 2omo s TYR 95 Ca -0.29 -0.02 -0.16 0.00 -0.37 0.00 0.00 57.07 56.23 2omo s TYR 95 Cb 0.08 -0.08 -0.02 0.00 -0.40 0.00 0.00 41.96 41.54 2omo s TYR 95 CO 0.64 -0.00 1.10 -1.25 -1.57 0.00 0.00 175.55 174.47 2omo s PRO 96 N -0.03 2.99 0.71 -1.71 0.04 -1.26 -5.14 135.00 130.60 2omo s PRO 96 Ca 0.01 1.36 -0.05 0.00 0.04 0.00 0.00 61.00 62.36 2omo s PRO 96 Cb -0.01 -1.98 0.09 0.00 0.04 0.00 0.00 34.50 32.65 2omo s PRO 96 CO -0.00 -1.09 1.00 0.95 0.04 0.00 0.00 177.00 177.90 2omo s THR 97 N -2.31 2.28 -2.00 1.26 -4.23 -1.26 -4.88 115.64 104.50 2omo s THR 97 Ca 0.67 -0.39 0.11 0.00 -1.18 0.00 0.00 61.69 60.90 2omo s THR 97 Cb -0.20 -2.89 0.32 0.00 1.34 0.00 0.00 72.50 71.08 2omo s THR 97 CO 0.39 0.00 1.11 0.61 -0.54 0.00 0.00 174.62 176.18