#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kjk s VAL 2 N 0.00 2.69 -0.06 2.03 -7.23 -1.26 -4.89 120.40 111.68 2kjk s VAL 2 Ca 0.00 0.53 -0.29 0.00 -1.81 0.00 0.00 61.98 60.40 2kjk s VAL 2 Cb 0.00 -3.27 -0.07 0.00 0.56 0.00 0.00 36.38 33.60 2kjk s VAL 2 CO 0.00 -0.00 2.08 1.17 -0.31 0.00 0.00 175.10 178.04 2kjk n LYS 3 N -0.65 2.52 -2.95 4.82 3.00 -1.26 -4.92 118.16 118.73 2kjk n LYS 3 Ca 0.08 0.85 -0.44 0.00 -0.00 0.00 0.00 58.31 58.81 2kjk n LYS 3 Cb 0.47 -3.11 -0.04 0.00 0.00 0.00 0.00 35.03 32.35 2kjk n LYS 3 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2kjk s VAL 4 N 6.02 4.55 0.00 3.15 1.01 -1.26 -4.95 120.40 128.92 2kjk s VAL 4 Ca 0.94 -0.76 0.00 0.00 0.00 0.00 0.00 61.98 62.16 2kjk s VAL 4 Cb -0.39 -4.64 0.00 0.00 0.00 0.00 0.00 36.38 31.35 2kjk s VAL 4 CO 0.39 -1.37 0.28 0.35 0.00 0.00 0.00 175.10 174.76 2kjk n THR 5 N 5.72 0.00 -2.33 3.92 -2.24 -1.26 -4.82 114.28 113.27 2kjk n THR 5 Ca -0.01 0.60 -0.35 0.00 -2.27 0.00 0.00 64.05 62.02 2kjk n THR 5 Cb 0.45 -1.24 -0.01 0.00 -2.10 0.00 0.00 70.33 67.44 2kjk n THR 5 CO 0.00 0.00 0.00 -0.31 -0.57 0.00 0.00 175.07 174.19 2kjk s TYR 6 N -0.57 2.76 -0.39 4.78 2.02 -1.26 -5.03 117.35 119.66 2kjk s TYR 6 Ca 0.00 1.55 0.01 0.00 -0.37 0.00 0.00 57.07 58.26 2kjk s TYR 6 Cb 0.00 -3.23 0.13 0.00 -0.40 0.00 0.00 41.96 38.46 2kjk s TYR 6 CO 0.00 -1.37 0.20 0.34 -1.57 0.00 0.00 175.55 173.15 2kjk s ASP 7 N -1.84 3.50 0.00 2.29 2.15 -1.26 -5.08 116.67 116.42 2kjk s ASP 7 Ca 0.71 -2.29 0.00 0.00 0.43 0.00 0.00 52.55 51.40 2kjk s ASP 7 Cb -0.22 -0.79 0.00 0.00 -0.30 0.00 0.00 42.92 41.61 2kjk s ASP 7 CO 0.25 -0.31 0.00 0.61 -0.17 0.00 0.00 175.17 175.55 2kjk n GLY 8 N 3.96 1.74 3.26 2.66 0.00 -1.26 -4.87 105.19 110.67 2kjk n GLY 8 Ca 0.07 -0.64 -0.32 0.00 0.00 0.00 0.00 46.02 45.13 2kjk n GLY 8 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kjk s VAL 9 N -2.34 2.40 0.23 1.61 -7.23 -1.26 -4.97 120.40 108.84 2kjk s VAL 9 Ca 0.00 -0.89 -0.17 0.00 -1.81 0.00 0.00 61.98 59.11 2kjk s VAL 9 Cb 0.00 -1.96 -0.08 0.00 0.56 0.00 0.00 36.38 34.90 2kjk s VAL 9 CO 0.00 0.54 0.69 -0.31 -0.31 0.00 0.00 175.10 175.71 2kjk s TYR 10 N 0.46 3.56 -0.14 2.82 1.51 -1.26 -3.67 117.35 120.63 2kjk s TYR 10 Ca -0.14 1.27 -0.04 0.00 -1.01 0.00 0.00 57.07 57.16 2kjk s TYR 10 Cb -0.17 -2.54 -0.03 0.00 -0.11 0.00 0.00 41.96 39.11 2kjk s TYR 10 CO 0.06 0.29 -0.02 0.08 -1.11 0.00 0.00 175.55 174.85 2kjk s VAL 11 N -1.64 4.09 -0.17 0.71 1.01 -1.23 -3.36 120.40 119.81 2kjk s VAL 11 Ca 0.45 -0.30 -0.24 0.00 0.00 0.00 0.00 61.98 61.90 2kjk s VAL 11 Cb -0.15 -2.78 -0.21 0.00 0.00 0.00 0.00 36.38 33.24 2kjk s VAL 11 CO 0.20 0.51 0.46 0.25 0.00 0.00 0.00 175.10 176.52 2kjk h LEU 12 N 6.38 0.00 -7.23 3.92 7.12 -1.16 -2.21 115.31 122.13 2kjk h LEU 12 Ca -0.36 -0.71 0.15 0.00 0.13 0.00 0.00 57.88 57.09 2kjk h LEU 12 Cb 1.19 0.00 -0.13 0.00 -0.53 0.00 0.00 40.66 41.19 2kjk h LEU 12 CO 0.62 1.18 0.52 -0.94 -0.13 0.00 0.00 178.44 179.69 2kjk s SER 13 N -6.44 -0.28 -0.17 1.25 1.04 -1.26 -4.76 113.70 103.08 2kjk s SER 13 Ca -0.22 -0.14 -0.05 0.00 0.48 0.00 0.00 55.95 56.02 2kjk s SER 13 Cb 0.01 0.40 -0.03 0.00 0.10 0.00 0.00 66.02 66.50 2kjk s SER 13 CO 0.60 -0.68 0.01 -0.69 0.98 0.00 0.00 173.24 173.46 2kjk s VAL 14 N -3.11 4.21 0.34 5.02 1.01 -1.26 -3.42 120.40 123.19 2kjk s VAL 14 Ca 0.08 -0.24 0.01 0.00 0.00 0.00 0.00 61.98 61.84 2kjk s VAL 14 Cb -0.01 -2.88 0.26 0.00 0.00 0.00 0.00 36.38 33.76 2kjk s VAL 14 CO -0.05 0.47 2.00 0.11 0.00 0.00 0.00 175.10 177.63 2kjk h LYS 15 N 6.88 0.89 0.00 2.72 1.57 -1.73 -3.49 116.57 123.41 2kjk h LYS 15 Ca -0.34 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.39 2kjk h LYS 15 Cb 1.18 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 33.29 2kjk h LYS 15 CO 0.65 0.59 0.00 -1.91 -0.57 0.00 0.00 179.45 178.21 2kjk n GLU 16 N -4.43 0.00 -0.39 3.15 2.13 -1.26 -4.93 120.64 114.91 2kjk n GLU 16 Ca 0.07 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.89 2kjk n GLU 16 Cb 0.04 0.00 0.00 0.00 0.27 0.00 0.00 31.44 31.75 2kjk n GLU 16 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 2kjk n ASP 17 N -0.68 0.00 -4.93 4.31 5.68 -1.26 -4.96 116.55 114.71 2kjk n ASP 17 Ca 0.00 0.00 -0.27 0.00 -0.50 0.00 0.00 54.79 54.02 2kjk n ASP 17 Cb 0.00 -0.94 -0.03 0.00 -1.14 0.00 0.00 41.12 39.01 2kjk n ASP 17 CO 0.00 0.00 0.00 0.68 -1.33 0.00 0.00 177.20 176.55 2kjk s VAL 18 N -2.33 5.18 0.63 2.12 -7.23 -1.26 -4.99 120.40 112.52 2kjk s VAL 18 Ca 0.00 -0.38 0.32 0.00 -1.81 0.00 0.00 61.98 60.11 2kjk s VAL 18 Cb 0.00 -3.76 0.36 0.00 0.56 0.00 0.00 36.38 33.54 2kjk s VAL 18 CO 0.00 -0.25 2.08 1.55 -0.31 0.00 0.00 175.10 178.17 2kjk h PRO 19 N 1.76 0.00 0.00 4.82 0.13 -1.93 -0.06 132.00 136.72 2kjk h PRO 19 Ca -0.48 0.00 -0.02 0.00 -0.87 0.00 0.00 66.00 64.63 2kjk h PRO 19 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.32 2kjk h PRO 19 CO 0.66 0.00 -0.08 0.00 -0.23 0.00 0.00 178.00 178.35 2kjk h ALA 20 N 1.65 1.24 -2.69 -0.56 0.00 -1.95 -3.41 119.26 113.55 2kjk h ALA 20 Ca 0.06 -0.08 -0.52 0.00 0.00 0.00 0.00 54.91 54.38 2kjk h ALA 20 Cb 0.52 -0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.31 2kjk h ALA 20 CO -0.00 0.10 0.53 0.00 0.00 0.00 0.00 179.25 179.88 2kjk s ALA 21 N -4.17 3.42 0.00 0.00 0.00 -0.04 -1.28 121.76 119.69 2kjk s ALA 21 Ca -0.03 0.92 0.00 0.00 0.00 0.00 0.00 51.96 52.85 2kjk s ALA 21 Cb 0.13 -3.39 0.00 0.00 0.00 0.00 0.00 23.12 19.86 2kjk s ALA 21 CO 0.56 -0.31 0.00 0.41 0.00 0.00 0.00 175.76 176.42 2kjk n GLY 22 N 1.99 3.10 0.23 0.00 0.00 -1.26 -4.76 105.19 104.49 2kjk n GLY 22 Ca 0.03 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.79 2kjk n GLY 22 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2kjk n ILE 23 N -1.27 1.37 -4.20 -0.61 5.41 -1.17 -5.03 119.36 113.86 2kjk n ILE 23 Ca 0.00 -0.34 -0.25 0.00 1.00 0.00 0.00 62.75 63.17 2kjk n ILE 23 Cb 0.00 -1.85 -0.07 0.00 -0.71 0.00 0.00 39.64 37.01 2kjk n ILE 23 CO 0.00 0.00 0.00 -0.76 0.00 0.00 0.00 176.55 175.79 2kjk s LEU 24 N -7.36 3.43 0.04 1.39 1.43 -0.40 -5.04 118.68 112.17 2kjk s LEU 24 Ca -0.35 -0.41 0.00 0.00 -1.03 0.00 0.00 54.13 52.35 2kjk s LEU 24 Cb 0.13 -2.02 -0.03 0.00 0.03 0.00 0.00 46.19 44.30 2kjk s LEU 24 CO 0.44 0.04 -0.04 -2.28 0.23 0.00 0.00 176.35 174.73 2kjk s HIS 25 N -1.97 0.45 0.47 0.29 2.46 -1.26 -4.66 115.29 111.06 2kjk s HIS 25 Ca 0.30 -0.70 -0.24 0.00 0.47 0.00 0.00 55.06 54.89 2kjk s HIS 25 Cb -0.08 -0.30 -0.08 0.00 -0.13 0.00 0.00 32.58 31.98 2kjk s HIS 25 CO 0.21 -0.22 1.20 0.00 -2.47 0.00 0.00 174.74 173.46 2kjk n ALA 26 N 1.04 1.02 0.00 1.58 0.00 -1.26 -2.05 120.51 120.84 2kjk n ALA 26 Ca -0.20 0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2kjk n ALA 26 Cb 0.57 -2.23 0.00 0.00 0.00 0.00 0.00 19.45 17.79 2kjk n ALA 26 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2kjk n GLY 27 N 0.93 1.84 3.77 0.00 0.00 -0.83 -4.98 105.19 105.91 2kjk n GLY 27 Ca 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.72 2kjk n GLY 27 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kjk s ASP 28 N -2.85 6.32 -0.18 1.61 2.15 -0.87 -4.69 116.67 118.16 2kjk s ASP 28 Ca 0.00 2.46 0.00 0.00 0.43 0.00 0.00 52.55 55.44 2kjk s ASP 28 Cb 0.00 -2.62 0.01 0.00 -0.30 0.00 0.00 42.92 40.01 2kjk s ASP 28 CO 0.00 -0.83 -0.16 -0.76 -0.17 0.00 0.00 175.17 173.25 2kjk s LEU 29 N -2.63 2.34 -0.10 -1.34 1.02 -1.26 -3.49 118.68 113.23 2kjk s LEU 29 Ca 0.59 -0.56 -0.29 0.00 0.02 0.00 0.00 54.13 53.89 2kjk s LEU 29 Cb -0.33 -1.54 -0.01 0.00 0.02 0.00 0.00 46.19 44.32 2kjk s LEU 29 CO 0.42 0.02 0.99 -0.63 0.02 0.00 0.00 176.35 177.16 2kjk s ILE 30 N 1.20 4.80 -0.17 -0.59 -1.09 -1.24 -3.43 121.20 120.68 2kjk s ILE 30 Ca 0.02 2.01 -0.19 0.00 -2.23 0.00 0.00 60.65 60.26 2kjk s ILE 30 Cb -0.14 -4.30 -0.22 0.00 -1.58 0.00 0.00 42.46 36.22 2kjk s ILE 30 CO -0.08 0.03 0.36 0.71 -1.23 0.00 0.00 174.94 174.73 2kjk h THR 31 N 5.07 0.99 -2.38 2.92 1.35 0.00 -3.36 112.91 117.50 2kjk h THR 31 Ca -0.32 -2.26 -0.08 0.00 -0.55 0.00 0.00 66.41 63.20 2kjk h THR 31 Cb 1.15 2.48 -0.20 0.00 -1.73 0.00 0.00 68.15 69.85 2kjk h THR 31 CO 0.84 0.50 -0.01 -0.70 -0.25 0.00 0.00 175.52 175.90 2kjk s GLU 32 N -2.40 0.83 -0.04 4.72 2.12 -1.12 -4.54 118.70 118.27 2kjk s GLU 32 Ca -0.25 0.33 -0.02 0.00 0.36 0.00 0.00 54.97 55.39 2kjk s GLU 32 Cb 0.05 0.39 0.03 0.00 0.26 0.00 0.00 34.13 34.86 2kjk s GLU 32 CO 0.66 -0.21 0.09 -1.50 -0.54 0.00 0.00 175.26 173.77 2kjk s ILE 33 N -0.71 -0.04 -1.85 -3.70 2.07 -1.19 -1.48 121.20 114.30 2kjk s ILE 33 Ca -0.08 0.16 0.00 0.00 -1.41 0.00 0.00 60.65 59.32 2kjk s ILE 33 Cb -0.03 -0.16 0.00 0.00 0.13 0.00 0.00 42.46 42.40 2kjk s ILE 33 CO 0.05 0.07 0.00 0.47 -1.91 0.00 0.00 174.94 173.62 2kjk n ASP 34 N 4.00 -4.70 0.00 4.50 8.00 -1.11 -0.64 116.55 126.60 2kjk n ASP 34 Ca -0.25 0.41 0.00 0.00 0.71 0.00 0.00 54.79 55.66 2kjk n ASP 34 Cb 0.52 -4.20 0.00 0.00 -0.02 0.00 0.00 41.12 37.43 2kjk n ASP 34 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2kjk n GLY 35 N -0.38 0.80 3.25 0.44 0.00 -1.26 -5.02 105.19 103.01 2kjk n GLY 35 Ca -0.18 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.71 2kjk n GLY 35 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 2kjk s GLN 36 N -0.29 0.51 0.10 1.61 -2.07 0.19 -5.05 119.66 114.66 2kjk s GLN 36 Ca 0.00 0.25 0.00 0.00 -1.82 0.00 0.00 55.36 53.79 2kjk s GLN 36 Cb 0.00 0.24 0.00 0.00 -1.09 0.00 0.00 33.01 32.16 2kjk s GLN 36 CO 0.00 -0.10 0.00 -1.13 -1.32 0.00 0.00 175.29 172.74 2kjk n SER 37 N 2.29 -0.91 -3.43 12.60 3.41 -1.26 -3.19 113.62 123.13 2kjk n SER 37 Ca -0.16 0.28 -0.23 0.00 -0.26 0.00 0.00 58.87 58.50 2kjk n SER 37 Cb 0.57 1.09 0.22 0.00 -0.26 0.00 0.00 64.21 65.82 2kjk n SER 37 CO 0.00 0.00 0.00 2.22 -0.16 0.00 0.00 175.04 177.10 2kjk n PHE 38 N -2.50 -3.01 -2.62 7.33 1.16 -1.26 -4.18 117.46 112.38 2kjk n PHE 38 Ca 0.00 -0.38 -0.05 0.00 -1.87 0.00 0.00 57.45 55.15 2kjk n PHE 38 Cb 0.00 -1.37 0.02 0.00 -1.61 0.00 0.00 39.48 36.53 2kjk n PHE 38 CO 0.00 0.00 0.00 1.17 -1.87 0.00 0.00 176.76 176.06 2kjk n LYS 39 N -3.67 -1.22 -0.34 3.97 0.00 -1.26 -4.86 118.16 110.79 2kjk n LYS 39 Ca 0.09 0.87 0.00 0.00 0.00 0.00 0.00 58.31 59.28 2kjk n LYS 39 Cb 0.45 -4.41 0.00 0.00 0.00 0.00 0.00 35.03 31.07 2kjk n LYS 39 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.40 177.83 2kjk n SER 40 N -2.11 -0.72 -0.15 3.14 7.64 -1.26 -4.59 113.62 115.56 2kjk n SER 40 Ca -0.02 0.00 0.23 0.00 1.01 0.00 0.00 58.87 60.08 2kjk n SER 40 Cb 0.54 -0.36 0.64 0.00 -1.01 0.00 0.00 64.21 64.02 2kjk n SER 40 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 2kjk h SER 41 N 0.00 0.14 -0.74 6.43 0.02 -1.89 0.40 113.55 117.90 2kjk h SER 41 Ca 0.00 0.01 0.12 0.00 -0.84 0.00 0.00 61.79 61.08 2kjk h SER 41 Cb 0.00 -0.01 -0.05 0.00 0.14 0.00 0.00 62.40 62.48 2kjk h SER 41 CO 0.00 0.06 0.49 -0.61 -1.14 0.00 0.00 176.83 175.63 2kjk h GLN 42 N 0.14 0.53 -0.16 3.45 -0.00 -1.90 0.27 115.11 117.44 2kjk h GLN 42 Ca 0.39 -0.03 0.05 0.00 -0.00 0.00 0.00 58.65 59.05 2kjk h GLN 42 Cb 1.32 -0.12 -0.01 0.00 0.00 0.00 0.00 27.48 28.67 2kjk h GLN 42 CO -0.06 0.35 0.14 1.49 0.00 0.00 0.00 178.83 180.75 2kjk h GLU 43 N 0.55 0.00 -0.05 1.69 4.81 -0.44 0.18 114.58 121.31 2kjk h GLU 43 Ca 0.35 0.00 -0.05 0.00 -0.13 0.00 0.00 59.36 59.53 2kjk h GLU 43 Cb 0.63 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.01 2kjk h GLU 43 CO -0.13 0.00 -0.17 0.35 -0.73 0.00 0.00 179.01 178.33 2kjk h PHE 44 N 0.00 0.28 0.00 0.92 3.04 -0.56 -3.10 116.94 117.52 2kjk h PHE 44 Ca 0.08 -0.11 -0.03 0.00 3.98 0.00 0.00 57.97 61.88 2kjk h PHE 44 Cb 0.35 -0.05 -0.00 0.00 2.56 0.00 0.00 35.95 38.81 2kjk h PHE 44 CO 0.00 0.80 -0.16 0.82 -2.02 0.00 0.00 178.31 177.75 2kjk h ILE 45 N -0.32 1.00 -0.63 1.41 1.08 -1.12 -1.80 117.51 117.13 2kjk h ILE 45 Ca -0.01 -0.56 -0.03 0.00 -0.39 0.00 0.00 64.86 63.87 2kjk h ILE 45 Cb 0.80 1.31 -0.03 0.00 -3.07 0.00 0.00 36.82 35.83 2kjk h ILE 45 CO 0.04 0.15 0.26 -0.78 -0.69 0.00 0.00 178.15 177.13 2kjk h ASP 46 N 0.00 0.84 -0.26 1.72 3.58 -0.95 -2.21 116.42 119.15 2kjk h ASP 46 Ca -0.00 -0.11 -0.05 0.00 0.42 0.00 0.00 57.03 57.29 2kjk h ASP 46 Cb 0.30 -0.22 -0.01 0.00 1.72 0.00 0.00 39.33 41.12 2kjk h ASP 46 CO 0.02 0.75 -0.02 0.22 -2.88 0.00 0.00 179.24 177.33 2kjk h TYR 47 N 0.91 0.51 -0.45 0.28 3.20 -1.26 -1.64 116.97 118.52 2kjk h TYR 47 Ca 0.22 -0.10 -0.00 0.00 3.14 0.00 0.00 58.73 61.99 2kjk h TYR 47 Cb 0.17 -0.13 -0.02 0.00 1.54 0.00 0.00 36.73 38.29 2kjk h TYR 47 CO 0.01 0.64 0.28 0.82 -1.64 0.00 0.00 178.16 178.28 2kjk h ILE 48 N 0.23 1.13 0.00 1.81 2.04 -1.32 -2.00 117.51 119.42 2kjk h ILE 48 Ca 0.07 -0.29 -0.04 0.00 1.00 0.00 0.00 64.86 65.60 2kjk h ILE 48 Cb 0.45 0.51 -0.01 0.00 -0.74 0.00 0.00 36.82 37.04 2kjk h ILE 48 CO 0.02 0.13 -0.18 0.45 0.00 0.00 0.00 178.15 178.57 2kjk h HIS 49 N 0.60 0.00 -0.00 1.37 3.86 -1.42 -2.98 115.15 116.58 2kjk h HIS 49 Ca 0.16 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.37 2kjk h HIS 49 Cb -0.03 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.44 2kjk h HIS 49 CO -0.04 0.18 -0.20 0.45 0.86 0.00 0.00 177.93 179.19 2kjk n SER 50 N -3.25 0.48 -4.99 2.45 2.88 -0.62 -4.87 113.62 105.70 2kjk n SER 50 Ca 0.01 -0.37 -0.19 0.00 -1.33 0.00 0.00 58.87 56.98 2kjk n SER 50 Cb 0.47 -0.04 -0.00 0.00 -0.75 0.00 0.00 64.21 63.88 2kjk n SER 50 CO 0.00 0.00 0.00 -0.75 -1.23 0.00 0.00 175.04 173.06 2kjk s LYS 51 N -2.68 3.13 0.40 -1.46 2.47 -0.80 -5.05 119.74 115.75 2kjk s LYS 51 Ca 0.22 -0.94 0.06 0.00 -1.56 0.00 0.00 55.97 53.75 2kjk s LYS 51 Cb 0.19 -2.80 -0.07 0.00 -1.46 0.00 0.00 37.83 33.69 2kjk s LYS 51 CO 0.54 0.04 0.02 0.15 0.16 0.00 0.00 175.35 176.26 2kjk s LYS 52 N -4.21 1.91 0.15 4.03 1.02 -1.26 -4.76 119.74 116.62 2kjk s LYS 52 Ca 0.45 -2.09 -0.30 0.00 0.02 0.00 0.00 55.97 54.05 2kjk s LYS 52 Cb -0.10 -1.48 -0.08 0.00 -0.52 0.00 0.00 37.83 35.65 2kjk s LYS 52 CO 0.32 -0.09 1.29 0.08 -0.92 0.00 0.00 175.35 176.02 2kjk s VAL 53 N -2.83 3.45 0.00 3.17 1.01 -1.26 -2.67 120.40 121.28 2kjk s VAL 53 Ca 0.34 1.13 0.00 0.00 0.00 0.00 0.00 61.98 63.45 2kjk s VAL 53 Cb 0.09 -3.72 0.00 0.00 0.00 0.00 0.00 36.38 32.75 2kjk s VAL 53 CO 0.17 0.13 0.00 0.61 0.00 0.00 0.00 175.10 176.01 2kjk n GLY 54 N 2.78 1.02 3.77 4.51 0.00 -0.78 -5.01 105.19 111.47 2kjk n GLY 54 Ca 0.08 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.71 2kjk n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kjk s ASP 55 N -2.93 6.26 0.31 1.61 1.11 -1.09 -4.65 116.67 117.29 2kjk s ASP 55 Ca 0.00 2.47 -0.08 0.00 0.18 0.00 0.00 52.55 55.12 2kjk s ASP 55 Cb 0.00 -2.62 -0.06 0.00 1.07 0.00 0.00 42.92 41.31 2kjk s ASP 55 CO 0.00 -0.87 0.62 -0.89 1.18 0.00 0.00 175.17 175.21 2kjk s THR 56 N -1.39 4.93 0.07 -1.27 2.01 -1.26 -0.16 115.64 118.57 2kjk s THR 56 Ca 0.60 0.31 -0.01 0.00 0.31 0.00 0.00 61.69 62.89 2kjk s THR 56 Cb -0.33 -3.71 -0.04 0.00 0.01 0.00 0.00 72.50 68.43 2kjk s THR 56 CO 0.42 -0.33 -0.01 0.54 -0.69 0.00 0.00 174.62 174.55 2kjk s VAL 57 N -2.11 0.19 -0.23 3.82 0.11 -1.10 -4.91 120.40 116.16 2kjk s VAL 57 Ca 0.47 -1.82 -0.00 0.00 -2.93 0.00 0.00 61.98 57.69 2kjk s VAL 57 Cb -0.11 -1.64 0.03 0.00 -1.53 0.00 0.00 36.38 33.13 2kjk s VAL 57 CO 0.28 -0.87 -0.10 -0.75 -3.33 0.00 0.00 175.10 170.33 2kjk s LYS 58 N -3.95 2.79 -0.05 1.54 2.20 -1.26 -3.34 119.74 117.67 2kjk s LYS 58 Ca 0.11 -0.99 -0.03 0.00 -0.36 0.00 0.00 55.97 54.70 2kjk s LYS 58 Cb 0.08 -2.86 -0.04 0.00 -1.51 0.00 0.00 37.83 33.50 2kjk s LYS 58 CO -0.07 -0.37 0.09 -1.50 -0.36 0.00 0.00 175.35 173.14 2kjk s ILE 59 N 1.28 4.94 -0.17 5.43 1.10 -1.24 -2.75 121.20 129.79 2kjk s ILE 59 Ca -0.00 -0.19 -0.02 0.00 -0.51 0.00 0.00 60.65 59.93 2kjk s ILE 59 Cb -0.16 -3.21 0.05 0.00 0.15 0.00 0.00 42.46 39.29 2kjk s ILE 59 CO -0.07 0.46 0.01 -0.75 -2.11 0.00 0.00 174.94 172.48 2kjk s LYS 60 N -1.43 0.86 -0.02 3.50 2.47 -0.55 -4.18 119.74 120.39 2kjk s LYS 60 Ca 0.20 -0.39 -0.14 0.00 -1.56 0.00 0.00 55.97 54.08 2kjk s LYS 60 Cb -0.12 -1.93 0.02 0.00 -1.46 0.00 0.00 37.83 34.34 2kjk s LYS 60 CO 0.10 -0.54 0.30 1.52 0.16 0.00 0.00 175.35 176.89 2kjk s TYR 61 N 1.80 -0.18 -0.29 4.03 -0.85 -1.25 0.76 117.35 121.38 2kjk s TYR 61 Ca 0.00 0.28 -0.05 0.00 -0.52 0.00 0.00 57.07 56.78 2kjk s TYR 61 Cb -0.16 0.09 0.02 0.00 0.38 0.00 0.00 41.96 42.29 2kjk s TYR 61 CO -0.07 -0.37 0.05 0.15 -1.52 0.00 0.00 175.55 173.79 2kjk s LYS 62 N -1.22 2.95 -0.40 -3.49 1.02 -1.22 -3.21 119.74 114.18 2kjk s LYS 62 Ca -0.13 -0.94 -0.20 0.00 0.02 0.00 0.00 55.97 54.72 2kjk s LYS 62 Cb -0.05 -3.29 0.01 0.00 -0.52 0.00 0.00 37.83 33.98 2kjk s LYS 62 CO 0.04 -0.47 0.62 -1.58 -0.92 0.00 0.00 175.35 173.04 2kjk s HIS 63 N 1.44 3.11 0.00 3.18 5.65 -0.98 -4.49 115.29 123.20 2kjk s HIS 63 Ca 0.01 0.08 0.00 0.00 0.25 0.00 0.00 55.06 55.40 2kjk s HIS 63 Cb -0.17 -3.22 0.00 0.00 -1.18 0.00 0.00 32.58 28.00 2kjk s HIS 63 CO 0.01 -0.75 0.00 0.41 -0.65 0.00 0.00 174.74 173.76 2kjk n GLY 64 N 4.90 2.60 0.32 1.59 0.00 -1.26 -1.72 105.19 111.62 2kjk n GLY 64 Ca -0.02 0.23 0.04 0.00 0.00 0.00 0.00 46.02 46.27 2kjk n GLY 64 CO 0.00 0.00 0.00 1.16 0.00 0.00 0.00 173.32 174.48 2kjk n ASN 65 N 10.55 1.63 -4.38 1.61 6.94 -1.26 -4.97 115.26 125.38 2kjk n ASN 65 Ca 0.00 -1.32 -0.35 0.00 -0.02 0.00 0.00 54.58 52.90 2kjk n ASN 65 Cb 0.00 0.05 -0.13 0.00 -2.36 0.00 0.00 39.78 37.34 2kjk n ASN 65 CO 0.00 0.00 0.00 -1.59 -1.03 0.00 0.00 177.26 174.64 2kjk s LYS 66 N -0.75 3.48 -0.06 -3.83 -2.85 -0.70 -5.09 119.74 109.94 2kjk s LYS 66 Ca 0.09 -0.59 -0.28 0.00 -1.00 0.00 0.00 55.97 54.20 2kjk s LYS 66 Cb 0.07 -2.99 -0.03 0.00 -2.06 0.00 0.00 37.83 32.83 2kjk s LYS 66 CO 0.12 -0.05 0.91 0.54 0.10 0.00 0.00 175.35 176.97 2kjk s ASN 67 N 1.11 7.21 0.08 0.03 4.22 -1.26 -2.32 114.94 124.01 2kjk s ASN 67 Ca 0.02 1.47 0.07 0.00 -2.14 0.00 0.00 52.86 52.28 2kjk s ASN 67 Cb -0.15 -2.52 -0.03 0.00 1.28 0.00 0.00 41.25 39.83 2kjk s ASN 67 CO 0.00 -0.29 -0.19 -1.61 -2.04 0.00 0.00 177.10 172.97 2kjk s GLU 68 N 1.32 1.11 -0.02 3.55 0.41 -1.20 -4.98 118.70 118.90 2kjk s GLU 68 Ca 0.46 -1.07 -0.01 0.00 -0.41 0.00 0.00 54.97 53.95 2kjk s GLU 68 Cb -0.19 -1.30 0.02 0.00 -1.78 0.00 0.00 34.13 30.87 2kjk s GLU 68 CO 0.22 0.31 0.04 -2.00 -0.49 0.00 0.00 175.26 173.34 2kjk s GLU 69 N -1.71 0.02 -0.09 1.61 2.12 -1.26 -3.79 118.70 115.60 2kjk s GLU 69 Ca 0.05 0.14 -0.11 0.00 0.36 0.00 0.00 54.97 55.41 2kjk s GLU 69 Cb -0.10 -0.10 0.03 0.00 0.26 0.00 0.00 34.13 34.22 2kjk s GLU 69 CO 0.03 -0.08 0.28 0.00 -0.54 0.00 0.00 175.26 174.95 2kjk s ALA 70 N 0.54 -0.70 0.04 6.30 0.00 -1.26 -5.07 121.76 121.60 2kjk s ALA 70 Ca -0.04 0.68 -0.24 0.00 0.00 0.00 0.00 51.96 52.36 2kjk s ALA 70 Cb -0.06 -0.35 -0.06 0.00 0.00 0.00 0.00 23.12 22.65 2kjk s ALA 70 CO -0.02 -0.16 0.72 -1.54 0.00 0.00 0.00 175.76 174.77 2kjk s SER 71 N -0.18 7.17 -0.10 0.00 1.04 -1.26 -3.66 113.70 116.71 2kjk s SER 71 Ca -0.03 1.39 0.00 0.00 0.48 0.00 0.00 55.95 57.79 2kjk s SER 71 Cb -0.03 -2.44 0.02 0.00 0.10 0.00 0.00 66.02 63.67 2kjk s SER 71 CO 0.01 0.05 -0.09 -0.63 0.98 0.00 0.00 173.24 173.56 2kjk s ILE 72 N -0.16 1.06 0.16 -1.02 1.01 -1.21 -4.98 121.20 116.05 2kjk s ILE 72 Ca 0.37 -0.34 -0.27 0.00 0.00 0.00 0.00 60.65 60.40 2kjk s ILE 72 Cb -0.20 -1.05 -0.08 0.00 0.01 0.00 0.00 42.46 41.15 2kjk s ILE 72 CO 0.22 0.37 0.85 -0.75 0.00 0.00 0.00 174.94 175.63 2kjk s LYS 73 N 1.46 4.67 0.40 2.79 2.20 -1.26 -2.71 119.74 127.29 2kjk s LYS 73 Ca 0.00 1.29 -0.25 0.00 -0.36 0.00 0.00 55.97 56.65 2kjk s LYS 73 Cb -0.13 -3.30 -0.08 0.00 -1.51 0.00 0.00 37.83 32.80 2kjk s LYS 73 CO -0.06 0.45 1.19 -0.51 -0.36 0.00 0.00 175.35 176.07 2kjk s LEU 74 N -0.81 4.19 0.24 5.43 2.01 0.77 -4.93 118.68 125.58 2kjk s LEU 74 Ca 0.40 2.39 -0.02 0.00 0.01 0.00 0.00 54.13 56.90 2kjk s LEU 74 Cb -0.24 -4.01 -0.03 0.00 0.01 0.00 0.00 46.19 41.92 2kjk s LEU 74 CO 0.28 -0.72 0.26 0.42 1.01 0.00 0.00 176.35 177.60 2kjk s THR 75 N -1.39 0.00 0.09 5.49 -4.23 -1.25 -1.87 115.64 112.46 2kjk s THR 75 Ca 0.57 -1.84 -0.19 0.00 -1.18 0.00 0.00 61.69 59.06 2kjk s THR 75 Cb -0.32 -2.45 -0.07 0.00 1.34 0.00 0.00 72.50 71.00 2kjk s THR 75 CO 0.40 0.00 0.57 0.00 -0.54 0.00 0.00 174.62 175.05 2kjk s ALA 76 N -3.91 3.58 0.00 3.99 0.00 -1.26 -0.60 121.76 123.56 2kjk s ALA 76 Ca 0.35 0.02 0.00 0.00 0.00 0.00 0.00 51.96 52.33 2kjk s ALA 76 Cb 0.04 -2.63 0.00 0.00 0.00 0.00 0.00 23.12 20.53 2kjk s ALA 76 CO 0.15 0.41 0.00 0.44 0.00 0.00 0.00 175.76 176.75 2kjk n ILE 77 N 1.56 0.00 -3.83 0.00 -0.00 -1.26 -4.95 119.36 110.88 2kjk n ILE 77 Ca -0.09 0.00 -0.24 0.00 -0.00 0.00 0.00 62.75 62.42 2kjk n ILE 77 Cb 0.51 -0.34 -0.02 0.00 -0.00 0.00 0.00 39.64 39.78 2kjk n ILE 77 CO 0.00 0.00 0.00 -1.81 -0.00 0.00 0.00 176.55 174.74 2kjk s ASP 78 N -3.72 6.33 0.57 7.28 1.01 -1.26 -4.99 116.67 121.90 2kjk s ASP 78 Ca 0.00 0.21 0.29 0.00 0.71 0.00 0.00 52.55 53.76 2kjk s ASP 78 Cb 0.00 -1.92 1.47 0.00 1.01 0.00 0.00 42.92 43.48 2kjk s ASP 78 CO 0.00 -0.07 1.91 0.07 0.21 0.00 0.00 175.17 177.29 2kjk h LYS 79 N 1.48 0.00 -0.35 8.23 2.10 -1.99 0.21 116.57 126.26 2kjk h LYS 79 Ca -0.50 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.15 2kjk h LYS 79 Cb 1.21 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.54 2kjk h LYS 79 CO 0.64 0.00 0.00 0.36 -2.00 0.00 0.00 179.45 178.45 2kjk n LYS 80 N -3.89 1.17 -4.11 0.07 2.85 -1.26 -4.88 118.16 108.12 2kjk n LYS 80 Ca 0.10 -0.20 -0.34 0.00 -1.05 0.00 0.00 58.31 56.82 2kjk n LYS 80 Cb 0.71 -1.21 -0.02 0.00 -0.65 0.00 0.00 35.03 33.87 2kjk n LYS 80 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 2kjk n GLY 81 N 0.41 -0.46 3.67 2.58 0.00 0.73 -4.90 105.19 107.23 2kjk n GLY 81 Ca 0.02 0.14 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 2kjk n GLY 81 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kjk s THR 82 N -3.24 4.72 -0.15 2.61 2.01 -1.26 -4.89 115.64 115.44 2kjk s THR 82 Ca 0.71 2.02 -0.31 0.00 0.31 0.00 0.00 61.69 64.42 2kjk s THR 82 Cb -0.38 -4.31 -0.09 0.00 0.01 0.00 0.00 72.50 67.73 2kjk s THR 82 CO 0.88 -0.11 2.07 -2.65 -0.69 0.00 0.00 174.62 174.12 2kjk n PRO 83 N 5.81 2.05 -4.03 4.92 -0.02 -1.26 -4.06 135.00 138.41 2kjk n PRO 83 Ca 0.11 0.67 0.05 0.00 -2.02 0.00 0.00 63.50 62.30 2kjk n PRO 83 Cb 0.47 -2.90 0.01 0.00 -0.02 0.00 0.00 33.50 31.07 2kjk n PRO 83 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 2kjk s GLY 84 N 6.20 -0.22 0.54 -1.23 0.00 0.23 -4.72 107.32 108.12 2kjk s GLY 84 Ca 0.98 0.18 0.07 0.00 0.00 0.00 0.00 44.72 45.95 2kjk s GLY 84 CO 0.44 6.84 0.55 -0.26 0.00 0.00 0.00 173.10 180.66 2kjk s ILE 85 N -2.00 1.97 -0.84 0.90 -4.36 -1.26 -3.97 121.20 111.63 2kjk s ILE 85 Ca 0.32 -1.28 -0.05 0.00 -0.26 0.00 0.00 60.65 59.38 2kjk s ILE 85 Cb 0.00 -2.25 0.21 0.00 1.25 0.00 0.00 42.46 41.67 2kjk s ILE 85 CO -0.03 0.00 0.73 -0.83 0.24 0.00 0.00 174.94 175.05 2kjk s GLY 86 N -4.41 2.88 0.20 6.27 0.00 -1.26 -4.94 107.32 106.07 2kjk s GLY 86 Ca 0.46 -3.61 -0.08 0.00 0.00 0.00 0.00 44.72 41.49 2kjk s GLY 86 CO 0.29 1.19 0.30 -0.26 0.00 0.00 0.00 173.10 174.63 2kjk s ILE 87 N -0.78 0.02 -0.05 0.90 -5.25 -1.26 -1.74 121.20 113.04 2kjk s ILE 87 Ca 0.24 -1.58 0.02 0.00 -0.99 0.00 0.00 60.65 58.33 2kjk s ILE 87 Cb -0.12 -2.16 0.01 0.00 2.95 0.00 0.00 42.46 43.15 2kjk s ILE 87 CO -0.09 -0.11 -0.08 -0.89 -1.79 0.00 0.00 174.94 171.98 2kjk s THR 88 N -4.04 0.77 0.06 8.37 2.01 -1.22 -5.01 115.64 116.57 2kjk s THR 88 Ca 0.25 -0.29 0.05 0.00 0.31 0.00 0.00 61.69 62.01 2kjk s THR 88 Cb 0.03 -0.73 -0.04 0.00 0.01 0.00 0.00 72.50 71.77 2kjk s THR 88 CO 0.07 0.27 -0.05 -0.76 -0.69 0.00 0.00 174.62 173.45 2kjk s LEU 89 N 0.65 3.26 0.43 4.42 1.43 -1.26 -0.49 118.68 127.12 2kjk s LEU 89 Ca -0.11 -0.21 0.07 0.00 -1.03 0.00 0.00 54.13 52.86 2kjk s LEU 89 Cb -0.13 -1.96 -0.04 0.00 0.03 0.00 0.00 46.19 44.09 2kjk s LEU 89 CO 0.01 0.22 0.25 0.68 0.23 0.00 0.00 176.35 177.74 2kjk s VAL 90 N -1.16 2.30 -1.46 -1.59 -7.23 -1.22 -4.67 120.40 105.37 2kjk s VAL 90 Ca 0.21 -1.60 -0.03 0.00 -1.81 0.00 0.00 61.98 58.76 2kjk s VAL 90 Cb -0.11 -2.90 0.00 0.00 0.56 0.00 0.00 36.38 33.93 2kjk s VAL 90 CO 0.13 0.00 0.36 -0.67 -0.31 0.00 0.00 175.10 174.60 2kjk n ASP 91 N -1.36 -5.57 -0.00 4.85 2.03 -1.26 -4.60 116.55 110.63 2kjk n ASP 91 Ca -0.00 -0.17 0.00 0.00 0.52 0.00 0.00 54.79 55.13 2kjk n ASP 91 Cb 0.64 -4.48 0.00 0.00 -0.72 0.00 0.00 41.12 36.56 2kjk n ASP 91 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 2kjk n ASP 92 N -1.88 0.00 0.01 1.67 5.75 -1.26 -4.91 116.55 115.92 2kjk n ASP 92 Ca -0.14 -1.00 -0.04 0.00 -0.01 0.00 0.00 54.79 53.60 2kjk n ASP 92 Cb 0.63 -0.00 -0.11 0.00 -1.03 0.00 0.00 41.12 40.61 2kjk n ASP 92 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kjk n LEU 93 N 0.00 0.84 -4.19 -2.12 -0.00 -1.26 -4.67 117.00 105.60 2kjk n LEU 93 Ca 0.00 0.38 -0.29 0.00 -0.00 0.00 0.00 56.01 56.10 2kjk n LEU 93 Cb 0.50 0.12 -0.10 0.00 -0.00 0.00 0.00 43.42 43.95 2kjk n LEU 93 CO 0.00 0.25 1.42 1.21 -0.00 0.00 0.00 177.39 180.26 2kjk n GLU 94 N -2.94 0.63 0.00 1.47 2.13 -1.26 -4.37 120.64 116.30 2kjk n GLU 94 Ca -0.13 -1.74 0.04 0.00 0.66 0.00 0.00 57.16 55.99 2kjk n GLU 94 Cb 0.93 -3.41 0.03 0.00 0.27 0.00 0.00 31.44 29.26 2kjk n GLU 94 CO 0.00 0.00 0.00 1.58 -0.41 0.00 0.00 177.13 178.30 2kjk n HIS 95 N 14.30 0.00 -2.38 4.31 -0.00 -1.26 -5.06 115.22 125.13 2kjk n HIS 95 Ca 0.45 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.63 2kjk n HIS 95 Cb 0.45 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.32 2kjk n HIS 95 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2kjk n HIS 96 N 0.38 -0.25 -3.00 1.57 1.44 -1.26 -5.07 115.22 109.03 2kjk n HIS 96 Ca 0.04 0.00 -0.13 0.00 -2.01 0.00 0.00 57.72 55.62 2kjk n HIS 96 Cb 0.18 0.00 0.01 0.00 0.12 0.00 0.00 29.99 30.31 2kjk n HIS 96 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2kjk n HIS 97 N 0.00 -3.19 -1.88 -1.40 -0.00 -1.26 -4.94 115.22 102.56 2kjk n HIS 97 Ca 0.00 1.32 -0.34 0.00 -0.00 0.00 0.00 57.72 58.70 2kjk n HIS 97 Cb 0.00 -3.37 0.04 0.00 -0.00 0.00 0.00 29.99 26.66 2kjk n HIS 97 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kjk s HIS 98 N -2.10 2.53 0.52 1.57 -3.43 -1.26 -4.82 115.29 108.29 2kjk s HIS 98 Ca 0.23 1.55 0.00 0.00 -0.80 0.00 0.00 55.06 56.04 2kjk s HIS 98 Cb -0.05 -3.28 0.00 0.00 -1.43 0.00 0.00 32.58 27.82 2kjk s HIS 98 CO 0.75 -1.84 0.00 1.58 -2.00 0.00 0.00 174.74 173.23 2kjk n HIS 99 N -2.06 -3.37 -0.45 0.38 -0.00 -1.26 -5.28 115.22 103.17 2kjk n HIS 99 Ca 0.11 1.84 0.00 0.00 0.46 0.00 0.00 57.72 60.13 2kjk n HIS 99 Cb 0.51 -3.06 0.00 0.00 -0.12 0.00 0.00 29.99 27.32 2kjk n HIS 99 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41