#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2omo n LEU -5 N 0.00 1.64 -4.74 1.20 4.77 -1.26 -4.89 117.00 113.73 2omo n LEU -5 Ca 0.00 -0.59 -0.41 0.00 -0.03 0.00 0.00 56.01 54.99 2omo n LEU -5 Cb 0.00 -0.03 -0.05 0.00 -2.33 0.00 0.00 43.42 41.01 2omo n LEU -5 CO 0.00 0.29 0.61 -0.31 -1.33 0.00 0.00 177.39 176.65 2omo s TYR -4 N -1.94 3.82 0.47 -1.77 2.02 -1.26 -5.06 117.35 113.63 2omo s TYR -4 Ca 0.36 1.73 -0.07 0.00 -0.37 0.00 0.00 57.07 58.72 2omo s TYR -4 Cb 0.20 -2.98 -0.04 0.00 -0.40 0.00 0.00 41.96 38.74 2omo s TYR -4 CO 0.31 0.26 0.80 -0.06 -1.57 0.00 0.00 175.55 175.30 2omo s PHE -3 N -0.19 3.54 0.15 2.71 0.08 -1.26 -5.04 117.98 117.97 2omo s PHE -3 Ca 0.44 0.92 -0.31 0.00 0.12 0.00 0.00 56.93 58.09 2omo s PHE -3 Cb -0.23 -2.37 -0.10 0.00 -0.57 0.00 0.00 43.02 39.75 2omo s PHE -3 CO 0.28 -0.26 1.60 -1.14 -0.10 0.00 0.00 175.22 175.60 2omo s GLN -2 N -4.52 4.20 0.28 0.44 2.00 -1.26 -4.99 119.66 115.81 2omo s GLN -2 Ca 0.49 2.38 -0.17 0.00 -2.00 0.00 0.00 55.36 56.06 2omo s GLN -2 Cb -0.10 -3.24 -0.09 0.00 0.80 0.00 0.00 33.01 30.38 2omo s GLN -2 CO 0.42 -0.65 0.73 0.20 -0.50 0.00 0.00 175.29 175.49 2omo s GLY -1 N 1.42 2.47 -0.23 2.59 0.00 -1.26 -4.82 107.32 107.50 2omo s GLY -1 Ca 0.71 0.11 0.14 0.00 0.00 0.00 0.00 44.72 45.68 2omo s GLY -1 CO 0.32 0.38 1.52 1.42 0.00 0.00 0.00 173.10 176.74 2omo n HIS 0 N 0.15 1.32 -3.78 1.90 -0.00 0.18 -4.90 115.22 110.09 2omo n HIS 0 Ca 0.01 -1.03 -0.22 0.00 -0.00 0.00 0.00 57.72 56.48 2omo n HIS 0 Cb 0.52 -0.42 -0.17 0.00 -0.00 0.00 0.00 29.99 29.91 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 -2.92 0.52 -0.07 4.41 5.04 0.12 -4.61 117.35 119.84 2omo s TYR 2 Ca 0.46 -0.07 0.03 0.00 -2.44 0.00 0.00 57.07 55.05 2omo s TYR 2 Cb 0.38 -0.70 0.00 0.00 0.35 0.00 0.00 41.96 41.99 2omo s TYR 2 CO 0.09 -0.28 -0.17 0.08 -1.34 0.00 0.00 175.55 173.93 2omo s VAL 3 N 1.89 1.47 -0.15 3.14 1.01 -0.19 -0.78 120.40 126.79 2omo s VAL 3 Ca 0.03 -0.69 0.02 0.00 0.00 0.00 0.00 61.98 61.33 2omo s VAL 3 Cb -0.12 -1.29 0.01 0.00 0.00 0.00 0.00 36.38 34.97 2omo s VAL 3 CO -0.04 0.43 -0.19 -0.89 0.00 0.00 0.00 175.10 174.40 2omo s THR 4 N 0.39 2.30 -0.31 3.92 2.01 0.31 -0.28 115.64 123.98 2omo s THR 4 Ca -0.12 -0.90 -0.12 0.00 0.31 0.00 0.00 61.69 60.86 2omo s THR 4 Cb -0.15 -1.94 -0.03 0.00 0.01 0.00 0.00 72.50 70.39 2omo s THR 4 CO 0.05 0.54 0.21 -0.63 -0.69 0.00 0.00 174.62 174.10 2omo s ILE 5 N 0.81 5.28 -0.21 1.82 1.01 -0.41 -1.22 121.20 128.28 2omo s ILE 5 Ca -0.06 -0.03 -0.06 0.00 0.00 0.00 0.00 60.65 60.50 2omo s ILE 5 Cb -0.15 -3.61 -0.03 0.00 0.01 0.00 0.00 42.46 38.68 2omo s ILE 5 CO -0.01 0.12 0.02 -0.69 0.00 0.00 0.00 174.94 174.38 2omo s VAL 6 N 1.74 4.04 -0.21 2.92 1.01 -0.26 -0.86 120.40 128.78 2omo s VAL 6 Ca 0.07 -0.28 -0.05 0.00 0.00 0.00 0.00 61.98 61.72 2omo s VAL 6 Cb -0.17 -2.84 -0.02 0.00 0.00 0.00 0.00 36.38 33.35 2omo s VAL 6 CO 0.11 0.41 0.00 -0.31 0.00 0.00 0.00 175.10 175.31 2omo s TYR 7 N 1.13 3.03 -0.02 5.22 2.02 0.29 -0.84 117.35 128.17 2omo s TYR 7 Ca 0.03 -0.53 0.05 0.00 -0.37 0.00 0.00 57.07 56.25 2omo s TYR 7 Cb -0.14 -2.11 -0.01 0.00 -0.40 0.00 0.00 41.96 39.30 2omo s TYR 7 CO 0.02 -0.30 -0.16 0.00 -1.57 0.00 0.00 175.55 173.54 2omo s ALA 8 N 1.16 1.33 -0.18 3.71 0.00 -0.27 -2.13 121.76 125.39 2omo s ALA 8 Ca 0.03 -0.68 -0.00 0.00 0.00 0.00 0.00 51.96 51.31 2omo s ALA 8 Cb -0.14 -0.35 0.01 0.00 0.00 0.00 0.00 23.12 22.63 2omo s ALA 8 CO 0.01 0.32 -0.15 -1.12 0.00 0.00 0.00 175.76 174.82 2omo s SER 9 N -0.32 3.55 -0.03 0.00 0.01 -1.26 -0.62 113.70 115.03 2omo s SER 9 Ca 0.05 -0.53 0.03 0.00 1.31 0.00 0.00 55.95 56.81 2omo s SER 9 Cb -0.07 -1.56 -0.03 0.00 0.21 0.00 0.00 66.02 64.58 2omo s SER 9 CO -0.00 0.03 -0.11 -0.69 0.41 0.00 0.00 173.24 172.88 2omo s VAL 10 N 1.12 3.31 0.41 3.43 1.01 0.17 -0.08 120.40 129.77 2omo s VAL 10 Ca 0.00 -0.75 -0.25 0.00 0.00 0.00 0.00 61.98 60.99 2omo s VAL 10 Cb -0.14 -2.36 -0.11 0.00 0.00 0.00 0.00 36.38 33.76 2omo s VAL 10 CO -0.06 0.50 0.99 0.29 0.00 0.00 0.00 175.10 176.83 2omo n LYS 11 N 1.98 1.32 -0.10 2.72 5.02 0.37 -4.63 118.16 124.84 2omo n LYS 11 Ca -0.17 0.47 0.10 0.00 -2.02 0.00 0.00 58.31 56.70 2omo n LYS 11 Cb 0.52 -2.00 0.46 0.00 -0.02 0.00 0.00 35.03 33.99 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 1.56 0.94 -0.39 -0.18 1.35 -1.97 -1.51 112.91 112.72 2omo h THR 12 Ca -0.44 -0.17 0.00 0.00 -0.55 0.00 0.00 66.41 65.25 2omo h THR 12 Cb 1.34 0.39 0.00 0.00 -1.73 0.00 0.00 68.15 68.15 2omo h THR 12 CO 0.57 0.09 0.00 -0.90 -0.25 0.00 0.00 175.52 175.03 2omo n ASP 13 N -4.48 2.23 -0.03 5.36 5.75 -1.26 -4.18 116.55 119.95 2omo n ASP 13 Ca 0.09 -1.96 0.04 0.00 -0.01 0.00 0.00 54.79 52.96 2omo n ASP 13 Cb 0.31 -0.26 0.05 0.00 -1.03 0.00 0.00 41.12 40.20 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 0.71 2.36 -0.18 0.11 4.76 -0.57 -4.75 118.16 120.60 2omo n LYS 14 Ca 0.15 -1.90 -0.03 0.00 -2.87 0.00 0.00 58.31 53.66 2omo n LYS 14 Cb 0.36 -1.18 0.16 0.00 -1.84 0.00 0.00 35.03 32.54 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 0.01 1.23 -0.14 -0.18 1.35 -1.73 -0.08 112.91 113.38 2omo h THR 15 Ca 0.00 -0.76 -0.06 0.00 -0.55 0.00 0.00 66.41 65.04 2omo h THR 15 Cb 0.69 0.50 -0.00 0.00 -1.73 0.00 0.00 68.15 67.60 2omo h THR 15 CO 0.00 0.30 -0.17 -0.33 -0.25 0.00 0.00 175.52 175.07 2omo h GLU 16 N 0.93 0.35 -0.47 4.72 5.08 -1.93 -1.14 114.58 122.12 2omo h GLU 16 Ca 0.21 -0.20 0.02 0.00 -1.00 0.00 0.00 59.36 58.40 2omo h GLU 16 Cb 0.22 0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.45 2omo h GLU 16 CO -0.01 0.76 0.27 0.00 -1.00 0.00 0.00 179.01 179.03 2omo h ALA 17 N 0.58 0.60 -0.52 3.43 0.00 -1.86 -1.61 119.26 119.88 2omo h ALA 17 Ca 0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.91 2omo h ALA 17 Cb 0.71 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 2omo h ALA 17 CO 0.04 -0.04 0.28 0.35 0.00 0.00 0.00 179.25 179.88 2omo h PHE 18 N 0.55 0.72 -0.29 0.00 3.57 -0.92 -1.31 116.94 119.26 2omo h PHE 18 Ca 0.19 -0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.70 2omo h PHE 18 Cb 0.03 -0.23 -0.03 0.00 2.79 0.00 0.00 35.95 38.51 2omo h PHE 18 CO -0.07 0.53 0.09 -0.22 -2.23 0.00 0.00 178.31 176.41 2omo h LYS 19 N 0.69 0.21 -0.34 1.11 3.64 -0.95 -0.45 116.57 120.47 2omo h LYS 19 Ca 0.18 -0.01 -0.04 0.00 -1.27 0.00 0.00 60.65 59.51 2omo h LYS 19 Cb 0.06 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.82 2omo h LYS 19 CO -0.03 0.14 0.05 1.49 -2.27 0.00 0.00 179.45 178.83 2omo h GLU 20 N 0.21 0.57 -0.76 1.90 4.57 -1.07 -0.61 114.58 119.39 2omo h GLU 20 Ca 0.13 -0.15 0.02 0.00 -1.18 0.00 0.00 59.36 58.17 2omo h GLU 20 Cb 0.11 -0.07 -0.04 0.00 -0.16 0.00 0.00 28.75 28.59 2omo h GLU 20 CO -0.14 0.65 0.49 0.00 -1.18 0.00 0.00 179.01 178.83 2omo h ALA 21 N 0.90 0.97 -0.16 2.92 0.00 -1.09 -2.97 119.26 119.83 2omo h ALA 21 Ca 0.10 -0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.85 2omo h ALA 21 Cb 0.36 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2omo h ALA 21 CO 0.01 0.34 -0.41 1.15 0.00 0.00 0.00 179.25 180.33 2omo h THR 22 N 0.99 1.31 0.00 0.00 2.02 -0.92 -2.84 112.91 113.47 2omo h THR 22 Ca 0.29 -1.56 0.00 0.00 0.77 0.00 0.00 66.41 65.91 2omo h THR 22 Cb -0.07 1.65 0.00 0.00 -1.74 0.00 0.00 68.15 67.99 2omo h THR 22 CO -0.08 0.48 0.00 -1.14 0.37 0.00 0.00 175.52 175.15 2omo n ARG 23 N -4.02 0.00 0.00 6.66 0.63 -0.25 -0.48 116.66 119.20 2omo n ARG 23 Ca -0.02 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.91 2omo n ARG 23 Cb 0.50 -0.80 0.00 0.00 0.45 0.00 0.00 32.46 32.61 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 0.16 0.00 -0.05 6.15 5.15 -1.07 -0.84 115.26 124.75 2omo n ASN 25 Ca 0.00 0.00 -0.08 0.00 -0.60 0.00 0.00 54.58 53.90 2omo n ASN 25 Cb 0.00 0.00 -0.01 0.00 -0.53 0.00 0.00 39.78 39.24 2omo n ASN 25 CO 0.00 0.00 0.00 -0.74 1.40 0.00 0.00 177.26 177.92 2omo h HIS 26 N 0.00 -0.42 -0.97 1.20 2.76 -1.09 0.98 115.15 117.61 2omo h HIS 26 Ca 0.00 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 2omo h HIS 26 Cb 0.00 0.23 -0.05 0.00 1.55 0.00 0.00 27.41 29.14 2omo h HIS 26 CO 0.00 -0.24 0.61 0.93 -1.30 0.00 0.00 177.93 177.92 2omo h GLU 27 N -0.15 1.30 0.18 5.26 5.08 -1.24 -1.79 114.58 123.22 2omo h GLU 27 Ca 0.14 -0.10 -0.31 0.00 -1.00 0.00 0.00 59.36 58.08 2omo h GLU 27 Cb 0.36 -0.28 0.03 0.00 0.50 0.00 0.00 28.75 29.36 2omo h GLU 27 CO -0.34 0.89 -1.35 1.96 -1.00 0.00 0.00 179.01 179.17 2omo h GLN 28 N 1.33 0.56 -0.27 2.33 1.08 -1.77 -3.36 115.11 115.02 2omo h GLN 28 Ca 0.35 -0.84 -0.05 0.00 -1.45 0.00 0.00 58.65 56.66 2omo h GLN 28 Cb -0.09 0.30 -0.02 0.00 -0.05 0.00 0.00 27.48 27.62 2omo h GLN 28 CO -0.07 1.39 -0.06 0.77 -0.95 0.00 0.00 178.83 179.91 2omo h SER 29 N 0.20 0.39 0.39 1.46 0.02 -0.45 -0.97 113.55 114.60 2omo h SER 29 Ca -0.21 -0.08 0.00 0.00 -0.84 0.00 0.00 61.79 60.66 2omo h SER 29 Cb 2.03 -0.10 0.00 0.00 0.14 0.00 0.00 62.40 64.47 2omo h SER 29 CO 0.25 0.50 0.00 2.30 -1.14 0.00 0.00 176.83 178.74 2omo n ILE 30 N -4.27 1.19 1.10 3.27 -5.35 -0.70 -1.85 119.36 112.74 2omo n ILE 30 Ca 0.01 0.34 0.12 0.00 -0.27 0.00 0.00 62.75 62.95 2omo n ILE 30 Cb 0.26 -1.21 0.15 0.00 -1.74 0.00 0.00 39.64 37.10 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 -1.72 1.09 -2.21 6.28 1.74 -0.38 -4.83 116.66 116.64 2omo n ARG 31 Ca 0.02 -0.82 -0.40 0.00 -0.77 0.00 0.00 57.85 55.87 2omo n ARG 31 Cb 0.13 -1.48 -0.03 0.00 -1.02 0.00 0.00 32.46 30.06 2omo n ARG 31 CO 0.00 0.00 0.00 -1.21 -1.52 0.00 0.00 177.63 174.90 2omo s GLU 32 N -2.47 4.40 0.19 5.56 2.02 -0.77 -4.94 118.70 122.68 2omo s GLU 32 Ca 0.21 2.10 -0.33 0.00 0.02 0.00 0.00 54.97 56.97 2omo s GLU 32 Cb 0.19 -3.07 -0.13 0.00 0.10 0.00 0.00 34.13 31.22 2omo s GLU 32 CO 0.55 -0.11 1.64 -2.30 0.02 0.00 0.00 175.26 175.06 2omo n PRO 33 N 0.84 2.47 -0.93 0.39 -0.02 -1.26 -1.53 135.00 134.95 2omo n PRO 33 Ca 0.00 0.89 0.00 0.00 -2.02 0.00 0.00 63.50 62.37 2omo n PRO 33 Cb 0.43 -2.69 0.00 0.00 -0.02 0.00 0.00 33.50 31.22 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 3.58 0.83 3.74 -1.23 0.00 -1.26 -4.89 105.19 105.96 2omo n GLY 34 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.68 3.15 0.50 1.61 3.84 -0.59 -0.93 114.94 119.84 2omo s ASN 35 Ca 0.00 1.05 -0.23 0.00 0.21 0.00 0.00 52.86 53.89 2omo s ASN 35 Cb 0.00 -1.66 -0.07 0.00 -0.55 0.00 0.00 41.25 38.97 2omo s ASN 35 CO 0.00 -2.79 1.29 0.54 -2.79 0.00 0.00 177.10 173.36 2omo n ARG 37 N -3.93 1.75 -3.07 0.43 3.00 -1.02 -4.91 116.66 108.91 2omo n ARG 37 Ca 0.06 0.64 -0.16 0.00 -0.01 0.00 0.00 57.85 58.37 2omo n ARG 37 Cb 0.58 -2.47 -0.00 0.00 0.00 0.00 0.00 32.46 30.57 2omo n ARG 37 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.63 177.97 2omo n PHE 38 N -0.73 -0.66 -2.66 -1.55 7.35 -1.20 -0.38 117.46 117.62 2omo n PHE 38 Ca 0.09 -3.36 -0.40 0.00 -0.76 0.00 0.00 57.45 53.03 2omo n PHE 38 Cb 0.43 0.11 -0.05 0.00 0.35 0.00 0.00 39.48 40.32 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 -2.05 7.47 -0.24 -2.13 1.01 -0.53 -4.79 116.67 115.42 2omo s ASP 39 Ca 0.35 2.04 -0.04 0.00 0.71 0.00 0.00 52.55 55.61 2omo s ASP 39 Cb 0.32 -2.61 -0.01 0.00 1.01 0.00 0.00 42.92 41.63 2omo s ASP 39 CO -0.08 0.02 -0.02 -0.63 0.21 0.00 0.00 175.17 174.67 2omo s ILE 40 N -1.24 3.50 0.10 0.77 -1.09 -1.26 -0.44 121.20 121.55 2omo s ILE 40 Ca 0.44 -0.53 0.10 0.00 -2.23 0.00 0.00 60.65 58.42 2omo s ILE 40 Cb -0.27 -2.64 -0.04 0.00 -1.58 0.00 0.00 42.46 37.93 2omo s ILE 40 CO 0.34 0.35 -0.25 -0.76 -1.23 0.00 0.00 174.94 173.38 2omo s LEU 41 N 1.48 2.28 -0.09 2.97 1.43 0.11 -4.98 118.68 121.88 2omo s LEU 41 Ca 0.05 -0.69 0.03 0.00 -1.03 0.00 0.00 54.13 52.49 2omo s LEU 41 Cb -0.15 -1.14 -0.01 0.00 0.03 0.00 0.00 46.19 44.92 2omo s LEU 41 CO -0.02 0.17 -0.20 -1.58 0.23 0.00 0.00 176.35 174.95 2omo s GLN 42 N -1.83 2.89 0.24 1.70 0.74 -1.26 -0.48 119.66 121.67 2omo s GLN 42 Ca 0.12 -0.81 -0.31 0.00 0.05 0.00 0.00 55.36 54.41 2omo s GLN 42 Cb -0.10 -2.36 -0.13 0.00 1.10 0.00 0.00 33.01 31.52 2omo s GLN 42 CO 0.05 0.32 1.41 0.45 -0.55 0.00 0.00 175.29 176.98 2omo n SER 43 N 3.15 2.79 0.25 6.67 2.88 0.38 -4.89 113.62 124.85 2omo n SER 43 Ca -0.18 1.14 0.14 0.00 -1.33 0.00 0.00 58.87 58.64 2omo n SER 43 Cb 0.52 -1.43 0.57 0.00 -0.75 0.00 0.00 64.21 63.12 2omo n SER 43 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2omo h ALA 44 N 4.25 1.01 0.00 -1.46 0.00 -1.99 -3.32 119.26 117.76 2omo h ALA 44 Ca -0.45 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.37 2omo h ALA 44 Cb 1.27 -0.01 -0.00 0.00 0.00 0.00 0.00 17.79 19.05 2omo h ALA 44 CO 0.76 0.11 -1.82 -0.40 0.00 0.00 0.00 179.25 177.90 2omo n ASP 45 N -3.21 0.16 -3.39 0.00 5.75 -1.26 -4.82 116.55 109.78 2omo n ASP 45 Ca 0.01 0.06 -0.12 0.00 -0.01 0.00 0.00 54.79 54.73 2omo n ASP 45 Cb 0.36 1.69 -0.09 0.00 -1.03 0.00 0.00 41.12 42.05 2omo n ASP 45 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 2omo s ASP 46 N -4.70 0.58 0.00 -1.12 -1.08 -1.25 -5.04 116.67 104.06 2omo s ASP 46 Ca -0.07 0.10 0.13 0.00 -0.52 0.00 0.00 52.55 52.19 2omo s ASP 46 Cb 0.13 0.90 0.68 0.00 -1.46 0.00 0.00 42.92 43.17 2omo s ASP 46 CO 0.89 -0.31 1.27 -0.81 0.52 0.00 0.00 175.17 176.73 2omo n PRO 47 N 5.35 0.26 0.00 4.34 -0.04 -1.26 -1.94 135.00 141.71 2omo n PRO 47 Ca -0.04 0.11 0.13 0.00 -0.04 0.00 0.00 63.50 63.66 2omo n PRO 47 Cb 0.50 -1.50 0.37 0.00 -0.04 0.00 0.00 33.50 32.83 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 -1.18 0.00 -4.25 0.52 -2.24 -1.26 -4.86 114.28 101.01 2omo n THR 48 Ca 0.07 -0.19 -0.34 0.00 -2.27 0.00 0.00 64.05 61.32 2omo n THR 48 Cb 0.08 0.55 -0.12 0.00 -2.10 0.00 0.00 70.33 68.74 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 -2.34 3.70 0.13 -0.78 0.52 -0.82 -0.65 118.95 118.72 2omo s ARG 49 Ca 0.28 -0.49 0.05 0.00 -0.52 0.00 0.00 55.73 55.05 2omo s ARG 49 Cb 0.20 -3.00 -0.04 0.00 0.52 0.00 0.00 34.95 32.62 2omo s ARG 49 CO 0.46 0.19 -0.13 -0.06 0.02 0.00 0.00 175.30 175.78 2omo s PHE 50 N 0.53 1.34 -0.01 -0.53 0.08 0.21 -0.47 117.98 119.13 2omo s PHE 50 Ca -0.02 -0.61 0.04 0.00 0.12 0.00 0.00 56.93 56.46 2omo s PHE 50 Cb -0.14 -0.70 -0.01 0.00 -0.57 0.00 0.00 43.02 41.61 2omo s PHE 50 CO 0.02 0.13 -0.12 0.08 -0.10 0.00 0.00 175.22 175.23 2omo s VAL 51 N -2.47 0.97 -0.23 -0.44 1.01 0.37 -1.11 120.40 118.50 2omo s VAL 51 Ca 0.11 -0.51 -0.04 0.00 0.00 0.00 0.00 61.98 61.53 2omo s VAL 51 Cb -0.03 -0.82 -0.01 0.00 0.00 0.00 0.00 36.38 35.52 2omo s VAL 51 CO 0.02 0.28 -0.02 -0.76 0.00 0.00 0.00 175.10 174.62 2omo s LEU 52 N -0.18 3.05 -0.50 3.92 1.02 -0.02 0.06 118.68 126.02 2omo s LEU 52 Ca 0.03 -0.43 -0.15 0.00 0.02 0.00 0.00 54.13 53.60 2omo s LEU 52 Cb -0.06 -1.76 0.11 0.00 0.02 0.00 0.00 46.19 44.49 2omo s LEU 52 CO -0.00 -0.04 0.44 -0.47 0.02 0.00 0.00 176.35 176.29 2omo s TYR 53 N 1.48 3.27 -0.33 0.29 5.04 0.42 -1.10 117.35 126.42 2omo s TYR 53 Ca 0.05 -1.23 -0.05 0.00 -2.44 0.00 0.00 57.07 53.41 2omo s TYR 53 Cb -0.15 -3.51 0.05 0.00 0.35 0.00 0.00 41.96 38.70 2omo s TYR 53 CO -0.02 -0.93 0.08 -1.21 -1.34 0.00 0.00 175.55 172.12 2omo s GLU 54 N 1.59 2.54 -0.05 4.97 2.02 -0.36 -1.45 118.70 127.96 2omo s GLU 54 Ca 0.04 -1.23 0.06 0.00 0.02 0.00 0.00 54.97 53.85 2omo s GLU 54 Cb -0.27 -3.38 -0.01 0.00 0.10 0.00 0.00 34.13 30.57 2omo s GLU 54 CO 0.04 -0.67 -0.22 0.00 0.02 0.00 0.00 175.26 174.43 2omo s ALA 55 N 1.35 1.90 0.06 5.21 0.00 0.49 -0.53 121.76 130.23 2omo s ALA 55 Ca -0.02 -0.91 0.02 0.00 0.00 0.00 0.00 51.96 51.04 2omo s ALA 55 Cb -0.20 -0.59 -0.03 0.00 0.00 0.00 0.00 23.12 22.30 2omo s ALA 55 CO 0.01 0.37 -0.07 0.71 0.00 0.00 0.00 175.76 176.78 2omo s TYR 56 N -0.12 0.70 0.22 0.00 2.02 0.04 -2.44 117.35 117.77 2omo s TYR 56 Ca -0.03 -0.65 -0.08 0.00 -0.37 0.00 0.00 57.07 55.94 2omo s TYR 56 Cb -0.12 -0.42 0.26 0.00 -0.40 0.00 0.00 41.96 41.28 2omo s TYR 56 CO 0.03 -0.13 1.84 0.87 -1.57 0.00 0.00 175.55 176.59 2omo h LYS 57 N 3.99 0.82 -4.89 -0.62 1.79 -1.33 0.35 116.57 116.69 2omo h LYS 57 Ca -0.35 -0.05 -0.29 0.00 -2.18 0.00 0.00 60.65 57.78 2omo h LYS 57 Cb 1.19 -0.19 -0.15 0.00 -1.58 0.00 0.00 32.23 31.51 2omo h LYS 57 CO 0.49 0.54 -0.70 0.95 -1.08 0.00 0.00 179.45 179.66 2omo s THR 58 N -6.09 0.93 0.22 -0.16 -4.23 -1.26 -4.17 115.64 100.88 2omo s THR 58 Ca -0.13 -2.01 -0.08 0.00 -1.18 0.00 0.00 61.69 58.30 2omo s THR 58 Cb 0.17 -1.86 0.17 0.00 1.34 0.00 0.00 72.50 72.31 2omo s THR 58 CO 0.77 -0.72 1.77 -0.09 -0.54 0.00 0.00 174.62 175.80 2omo h ARG 59 N 2.81 0.51 -0.61 3.99 2.43 -1.92 -2.70 114.38 118.90 2omo h ARG 59 Ca -0.36 -0.03 0.02 0.00 -0.81 0.00 0.00 59.98 58.80 2omo h ARG 59 Cb 1.19 -0.12 -0.04 0.00 -0.42 0.00 0.00 29.97 30.58 2omo h ARG 59 CO 0.64 0.34 0.38 -0.22 -1.51 0.00 0.00 179.97 179.60 2omo h LYS 60 N 0.53 0.73 -0.38 0.20 3.64 -1.99 -0.32 116.57 118.97 2omo h LYS 60 Ca 0.34 -0.04 0.07 0.00 -1.27 0.00 0.00 60.65 59.75 2omo h LYS 60 Cb 0.38 -0.16 -0.06 0.00 -0.41 0.00 0.00 32.23 31.97 2omo h LYS 60 CO -0.29 0.48 -0.02 -0.44 -2.27 0.00 0.00 179.45 176.91 2omo h ASP 61 N 0.75 -0.20 -0.79 4.20 3.32 -1.84 -1.68 116.42 120.18 2omo h ASP 61 Ca 0.24 0.09 -0.01 0.00 0.02 0.00 0.00 57.03 57.38 2omo h ASP 61 Cb 0.00 0.17 -0.04 0.00 0.22 0.00 0.00 39.33 39.69 2omo h ASP 61 CO -0.09 -0.06 0.46 0.00 -1.72 0.00 0.00 179.24 177.82 2omo h ALA 62 N 1.35 1.00 -0.79 3.45 0.00 -1.11 -2.38 119.26 120.78 2omo h ALA 62 Ca 0.19 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 2omo h ALA 62 Cb 0.27 -0.32 -0.04 0.00 0.00 0.00 0.00 17.79 17.71 2omo h ALA 62 CO -0.33 0.49 0.44 0.00 0.00 0.00 0.00 179.25 179.84 2omo h ALA 63 N 1.24 1.01 0.00 0.00 0.00 -0.80 -2.44 119.26 118.28 2omo h ALA 63 Ca 0.28 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 2omo h ALA 63 Cb -0.01 -0.31 -0.00 0.00 0.00 0.00 0.00 17.79 17.46 2omo h ALA 63 CO -0.05 0.51 -0.03 0.00 0.00 0.00 0.00 179.25 179.69 2omo h ALA 64 N 1.23 1.76 -0.99 0.00 0.00 -0.78 -2.06 119.26 118.42 2omo h ALA 64 Ca 0.28 -0.03 0.15 0.00 0.00 0.00 0.00 54.91 55.31 2omo h ALA 64 Cb 0.02 -0.00 -0.09 0.00 0.00 0.00 0.00 17.79 17.72 2omo h ALA 64 CO -0.05 0.03 0.61 1.25 0.00 0.00 0.00 179.25 181.10 2omo h HIS 65 N 0.00 1.09 0.00 0.00 2.76 -1.27 -1.40 115.15 116.33 2omo h HIS 65 Ca -0.00 0.03 0.00 0.00 -2.20 0.00 0.00 60.37 58.20 2omo h HIS 65 Cb 0.06 -0.34 0.00 0.00 1.55 0.00 0.00 27.41 28.68 2omo h HIS 65 CO 0.00 0.35 0.00 1.63 -1.30 0.00 0.00 177.93 178.61 2omo n LYS 66 N -4.69 0.06 -0.11 5.26 4.76 -0.77 -1.96 118.16 120.70 2omo n LYS 66 Ca 0.20 0.17 0.10 0.00 -2.87 0.00 0.00 58.31 55.91 2omo n LYS 66 Cb 0.44 -1.50 0.15 0.00 -1.84 0.00 0.00 35.03 32.28 2omo n LYS 66 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 2omo n GLU 67 N -1.45 2.13 -2.08 1.97 1.02 -0.54 -4.71 120.64 116.99 2omo n GLU 67 Ca 0.05 -1.97 -0.32 0.00 -0.02 0.00 0.00 57.16 54.90 2omo n GLU 67 Cb 0.20 -1.42 0.00 0.00 -0.02 0.00 0.00 31.44 30.20 2omo n GLU 67 CO 0.00 0.00 0.00 0.95 1.18 0.00 0.00 177.13 179.26 2omo s THR 68 N -1.45 4.19 0.16 2.62 -4.23 -0.83 -4.93 115.64 111.16 2omo s THR 68 Ca 0.30 0.96 -0.15 0.00 -1.18 0.00 0.00 61.69 61.62 2omo s THR 68 Cb 0.19 -3.56 0.03 0.00 1.34 0.00 0.00 72.50 70.50 2omo s THR 68 CO 0.26 -0.69 1.78 0.00 -0.54 0.00 0.00 174.62 175.43 2omo h ALA 69 N 0.36 0.59 -0.53 3.99 0.00 -1.95 -2.00 119.26 119.72 2omo h ALA 69 Ca -0.46 -0.07 -0.09 0.00 0.00 0.00 0.00 54.91 54.29 2omo h ALA 69 Cb 1.20 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.79 2omo h ALA 69 CO 0.59 0.09 -0.03 1.12 0.00 0.00 0.00 179.25 181.02 2omo h HIS 70 N 0.61 1.00 0.29 0.00 2.07 -1.94 -1.93 115.15 115.25 2omo h HIS 70 Ca 0.16 -0.17 -0.01 0.00 -2.85 0.00 0.00 60.37 57.50 2omo h HIS 70 Cb 0.01 -0.26 0.00 0.00 2.57 0.00 0.00 27.41 29.73 2omo h HIS 70 CO -0.03 0.91 -0.14 -0.92 -3.07 0.00 0.00 177.93 174.69 2omo h TYR 71 N 0.85 -0.37 -0.59 6.12 3.20 -1.76 0.52 116.97 124.94 2omo h TYR 71 Ca 0.15 -0.01 0.09 0.00 3.14 0.00 0.00 58.73 62.10 2omo h TYR 71 Cb 0.54 0.12 -0.07 0.00 1.54 0.00 0.00 36.73 38.86 2omo h TYR 71 CO 0.03 -0.18 0.23 -0.07 -1.64 0.00 0.00 178.16 176.53 2omo h LEU 72 N -0.47 0.24 -0.33 2.82 3.38 -1.25 -0.08 115.31 119.62 2omo h LEU 72 Ca -0.04 0.07 -0.19 0.00 0.09 0.00 0.00 57.88 57.81 2omo h LEU 72 Cb 0.36 0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.15 2omo h LEU 72 CO 0.07 0.15 -0.65 0.71 0.09 0.00 0.00 178.44 178.81 2omo h THR 73 N 0.42 1.30 -0.23 0.22 1.35 -1.30 -2.06 112.91 112.60 2omo h THR 73 Ca 0.29 -1.89 -0.01 0.00 -0.55 0.00 0.00 66.41 64.25 2omo h THR 73 Cb 0.34 1.85 -0.01 0.00 -1.73 0.00 0.00 68.15 68.59 2omo h THR 73 CO -0.28 0.59 0.11 -0.25 -0.25 0.00 0.00 175.52 175.44 2omo h TRP 74 N 0.50 0.34 -0.60 4.73 7.01 -0.56 -0.05 115.95 127.32 2omo h TRP 74 Ca -0.01 -0.02 0.07 0.00 2.11 0.00 0.00 58.89 61.04 2omo h TRP 74 Cb 1.24 -0.10 -0.06 0.00 -2.10 0.00 0.00 29.16 28.13 2omo h TRP 74 CO 0.06 0.34 0.28 -0.09 -2.79 0.00 0.00 178.44 176.24 2omo h ARG 75 N 0.24 0.49 -0.55 2.65 2.43 -0.98 -0.20 114.38 118.47 2omo h ARG 75 Ca 0.08 -0.03 -0.08 0.00 -0.81 0.00 0.00 59.98 59.14 2omo h ARG 75 Cb 0.13 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 29.55 2omo h ARG 75 CO -0.01 0.32 0.04 0.22 -1.51 0.00 0.00 179.97 179.03 2omo h ASP 76 N 0.51 0.91 -0.62 -3.80 3.58 -1.14 -2.44 116.42 113.42 2omo h ASP 76 Ca 0.29 -0.29 -0.04 0.00 0.42 0.00 0.00 57.03 57.41 2omo h ASP 76 Cb 0.27 -0.24 -0.03 0.00 1.72 0.00 0.00 39.33 41.05 2omo h ASP 76 CO -0.24 0.97 0.25 0.74 -2.88 0.00 0.00 179.24 178.09 2omo h THR 77 N 0.82 1.23 0.00 2.25 2.02 -0.37 -3.24 112.91 115.63 2omo h THR 77 Ca 0.16 -0.72 0.00 0.00 0.77 0.00 0.00 66.41 66.62 2omo h THR 77 Cb 0.48 0.54 0.00 0.00 -1.74 0.00 0.00 68.15 67.43 2omo h THR 77 CO 0.02 0.28 -0.61 1.33 0.37 0.00 0.00 175.52 176.91 2omo n VAL 78 N -4.44 0.10 -0.24 3.16 0.24 -0.15 -4.42 118.33 112.58 2omo n VAL 78 Ca 0.04 -0.09 0.03 0.00 -2.04 0.00 0.00 64.34 62.27 2omo n VAL 78 Cb 0.17 0.18 0.11 0.00 -1.47 0.00 0.00 33.84 32.83 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 2.83 0.61 0.00 2.33 0.00 -1.46 0.16 119.26 123.73 2omo h ALA 79 Ca 0.00 0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.16 2omo h ALA 79 Cb 0.58 0.47 0.00 0.00 0.00 0.00 0.00 17.79 18.84 2omo h ALA 79 CO 0.00 -0.42 0.00 -0.25 0.00 0.00 0.00 179.25 178.58 2omo n ASP 80 N -5.40 0.00 -4.15 0.00 8.00 -1.26 -4.95 116.55 108.78 2omo n ASP 80 Ca 0.11 -0.37 -0.44 0.00 0.71 0.00 0.00 54.79 54.80 2omo n ASP 80 Cb 0.41 -0.19 0.01 0.00 -0.02 0.00 0.00 41.12 41.32 2omo n ASP 80 CO 0.00 0.00 0.00 0.79 -0.39 0.00 0.00 177.20 177.60 2omo n TRP 81 N -1.19 3.61 0.00 1.24 8.01 0.54 -4.98 117.44 124.67 2omo n TRP 81 Ca 0.16 -3.15 0.00 0.00 -1.31 0.00 0.00 57.50 53.20 2omo n TRP 81 Cb 0.18 -1.53 0.00 0.00 -2.01 0.00 0.00 31.31 27.95 2omo n TRP 81 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.69 176.68 2omo n ALA 83 N 2.26 0.24 -3.38 6.99 0.00 0.88 -0.48 120.51 127.03 2omo n ALA 83 Ca 0.27 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.58 2omo n ALA 83 Cb 0.36 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.78 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 -0.20 1.21 0.37 0.00 -1.05 -1.25 -5.03 118.70 112.76 2omo s GLU 84 Ca 0.00 -0.39 -0.27 0.00 -0.15 0.00 0.00 54.97 54.15 2omo s GLU 84 Cb 0.00 0.56 -0.10 0.00 -0.44 0.00 0.00 34.13 34.15 2omo s GLU 84 CO 0.00 -0.50 1.34 -2.14 0.95 0.00 0.00 175.26 174.91 2omo s PRO 85 N -3.35 4.13 0.69 -4.83 0.02 -1.26 -4.61 135.00 125.79 2omo s PRO 85 Ca -0.01 2.26 -0.17 0.00 0.02 0.00 0.00 61.00 63.11 2omo s PRO 85 Cb -0.01 -2.91 0.01 0.00 0.02 0.00 0.00 34.50 31.62 2omo s PRO 85 CO -0.09 -0.40 1.25 1.03 -0.33 0.00 0.00 177.00 178.47 2omo s ARG 86 N -2.05 2.34 -0.04 5.54 0.52 -1.26 -4.90 118.95 119.10 2omo s ARG 86 Ca 0.53 1.93 0.03 0.00 -0.52 0.00 0.00 55.73 57.71 2omo s ARG 86 Cb -0.40 -1.84 0.00 0.00 0.52 0.00 0.00 34.95 33.23 2omo s ARG 86 CO 0.53 -1.73 -0.14 -1.59 0.02 0.00 0.00 175.30 172.39 2omo s LYS 87 N -3.61 1.59 -0.11 3.54 -2.85 -0.91 -4.97 119.74 112.41 2omo s LYS 87 Ca 0.79 -0.50 -0.02 0.00 -1.00 0.00 0.00 55.97 55.24 2omo s LYS 87 Cb -0.34 -1.38 -0.03 0.00 -2.06 0.00 0.00 37.83 34.03 2omo s LYS 87 CO 0.42 0.17 -0.04 0.20 0.10 0.00 0.00 175.35 176.20 2omo s GLY 88 N 0.19 1.73 -0.09 0.59 0.00 -1.26 -0.55 107.32 107.93 2omo s GLY 88 Ca -0.06 -0.84 0.04 0.00 0.00 0.00 0.00 44.72 43.85 2omo s GLY 88 CO 0.02 -0.39 -0.21 0.14 0.00 0.00 0.00 173.10 172.66 2omo s VAL 89 N -0.31 1.80 -0.10 1.40 1.01 -0.04 -4.95 120.40 119.22 2omo s VAL 89 Ca 0.05 -0.87 -0.09 0.00 0.00 0.00 0.00 61.98 61.07 2omo s VAL 89 Cb -0.12 -1.57 -0.04 0.00 0.00 0.00 0.00 36.38 34.64 2omo s VAL 89 CO 0.02 0.50 0.20 -0.63 0.00 0.00 0.00 175.10 175.19 2omo s ILE 90 N 0.39 5.41 0.06 2.22 1.01 -1.26 -1.29 121.20 127.74 2omo s ILE 90 Ca -0.17 0.34 0.02 0.00 0.00 0.00 0.00 60.65 60.84 2omo s ILE 90 Cb -0.17 -3.46 -0.03 0.00 0.01 0.00 0.00 42.46 38.80 2omo s ILE 90 CO 0.07 0.61 -0.07 -0.31 0.00 0.00 0.00 174.94 175.24 2omo s TYR 91 N -1.03 0.71 -0.11 3.97 2.02 0.62 -5.01 117.35 118.51 2omo s TYR 91 Ca 0.17 -0.65 -0.05 0.00 -0.37 0.00 0.00 57.07 56.17 2omo s TYR 91 Cb -0.13 -0.43 -0.04 0.00 -0.40 0.00 0.00 41.96 40.97 2omo s TYR 91 CO 0.06 -0.12 0.06 0.20 -1.57 0.00 0.00 175.55 174.18 2omo s GLY 92 N -2.07 1.97 -0.17 0.71 0.00 -1.26 -1.02 107.32 105.47 2omo s GLY 92 Ca -0.03 -0.74 -0.27 0.00 0.00 0.00 0.00 44.72 43.69 2omo s GLY 92 CO -0.02 -0.40 0.90 -0.32 0.00 0.00 0.00 173.10 173.26 2omo s GLY 93 N -0.74 2.06 -0.18 0.20 0.00 -1.26 -4.90 107.32 102.49 2omo s GLY 93 Ca 0.12 0.11 -0.07 0.00 0.00 0.00 0.00 44.72 44.88 2omo s GLY 93 CO 0.03 1.82 0.14 1.04 0.00 0.00 0.00 173.10 176.12 2omo n LEU 94 N 5.44 2.57 -3.86 0.66 4.77 -1.26 0.50 117.00 125.81 2omo n LEU 94 Ca 0.07 0.16 -0.12 0.00 -0.03 0.00 0.00 56.01 56.09 2omo n LEU 94 Cb 0.48 -1.02 -0.13 0.00 -2.33 0.00 0.00 43.42 40.42 2omo n LEU 94 CO 0.49 0.78 -0.29 -0.31 -1.33 0.00 0.00 177.39 176.73 2omo s TYR 95 N -2.52 -0.04 0.59 -1.77 2.02 -1.26 -4.13 117.35 110.25 2omo s TYR 95 Ca -0.28 0.10 -0.17 0.00 -0.37 0.00 0.00 57.07 56.35 2omo s TYR 95 Cb 0.08 0.00 -0.03 0.00 -0.40 0.00 0.00 41.96 41.61 2omo s TYR 95 CO 0.68 -0.06 1.11 -1.25 -1.57 0.00 0.00 175.55 174.46 2omo s PRO 96 N -0.17 3.16 0.50 -1.71 0.04 -1.26 -5.13 135.00 130.43 2omo s PRO 96 Ca -0.02 1.47 -0.07 0.00 0.04 0.00 0.00 61.00 62.41 2omo s PRO 96 Cb -0.02 -1.99 -0.04 0.00 0.04 0.00 0.00 34.50 32.49 2omo s PRO 96 CO 0.00 -0.98 0.84 0.95 0.04 0.00 0.00 177.00 177.85 2omo s THR 97 N -2.08 4.85 0.00 1.26 -4.23 -1.26 -4.88 115.64 109.30 2omo s THR 97 Ca 0.69 0.41 0.00 0.00 -1.18 0.00 0.00 61.69 61.62 2omo s THR 97 Cb -0.21 -3.85 0.00 0.00 1.34 0.00 0.00 72.50 69.78 2omo s THR 97 CO 0.33 -0.88 0.00 0.61 -0.54 0.00 0.00 174.62 174.14