#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kjg s LYS 2 N 0.00 2.65 0.07 2.12 -0.14 -1.26 0.30 119.74 123.48 3kjg s LYS 2 Ca 0.00 -1.07 0.09 0.00 -1.36 0.00 0.00 55.97 53.64 3kjg s LYS 2 Cb 0.00 -2.75 -0.03 0.00 -1.68 0.00 0.00 37.83 33.37 3kjg s LYS 2 CO 0.00 -0.38 -0.26 -0.51 -0.76 0.00 0.00 175.35 173.44 3kjg s LEU 3 N 1.21 2.21 -0.03 3.17 1.43 0.13 -1.44 118.68 125.35 3kjg s LEU 3 Ca -0.02 -0.62 0.06 0.00 -1.03 0.00 0.00 54.13 52.53 3kjg s LEU 3 Cb -0.16 -1.23 -0.01 0.00 0.03 0.00 0.00 46.19 44.81 3kjg s LEU 3 CO -0.09 0.23 -0.23 0.00 0.23 0.00 0.00 176.35 176.49 3kjg s ALA 4 N -0.87 1.93 -0.19 4.21 0.00 -0.85 -1.24 121.76 124.75 3kjg s ALA 4 Ca 0.12 -0.97 0.00 0.00 0.00 0.00 0.00 51.96 51.11 3kjg s ALA 4 Cb -0.10 -0.54 0.04 0.00 0.00 0.00 0.00 23.12 22.53 3kjg s ALA 4 CO 0.03 0.43 -0.09 0.08 0.00 0.00 0.00 175.76 176.21 3kjg s VAL 5 N -0.37 1.49 0.19 0.00 1.01 0.48 -0.55 120.40 122.66 3kjg s VAL 5 Ca 0.04 -0.89 0.10 0.00 0.00 0.00 0.00 61.98 61.23 3kjg s VAL 5 Cb -0.10 -1.59 -0.04 0.00 0.00 0.00 0.00 36.38 34.64 3kjg s VAL 5 CO 0.01 0.17 -0.20 0.00 0.00 0.00 0.00 175.10 175.07 3kjg s ALA 6 N 1.47 2.28 0.00 5.51 0.00 -0.18 -0.31 121.76 130.52 3kjg s ALA 6 Ca -0.00 -1.59 0.00 0.00 0.00 0.00 0.00 51.96 50.36 3kjg s ALA 6 Cb -0.16 -0.24 0.00 0.00 0.00 0.00 0.00 23.12 22.72 3kjg s ALA 6 CO -0.08 0.30 0.00 0.41 0.00 0.00 0.00 175.76 176.39 3kjg n GLY 7 N 0.15 2.13 3.65 0.00 0.00 -1.12 -0.45 105.19 109.56 3kjg n GLY 7 Ca -0.12 -0.21 -0.36 0.00 0.00 0.00 0.00 46.02 45.34 3kjg n GLY 7 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3kjg n LYS 8 N -0.39 0.60 -1.75 1.61 4.81 -1.26 -3.61 118.16 118.17 3kjg n LYS 8 Ca 0.00 0.26 -0.42 0.00 -0.87 0.00 0.00 58.31 57.29 3kjg n LYS 8 Cb 0.00 -2.33 -0.01 0.00 0.02 0.00 0.00 35.03 32.71 3kjg n LYS 8 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 3kjg n GLY 9 N 0.97 1.29 0.08 3.14 0.00 -1.26 -2.52 105.19 106.89 3kjg n GLY 9 Ca 0.14 0.43 0.00 0.00 0.00 0.00 0.00 46.02 46.58 3kjg n GLY 9 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kjg n GLY 10 N 1.76 1.84 0.19 -0.02 0.00 -1.26 -4.92 105.19 102.78 3kjg n GLY 10 Ca 0.07 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.23 3kjg n GLY 10 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 3kjg h VAL 11 N 0.00 0.00 0.00 1.61 3.04 -1.83 -3.46 116.25 115.61 3kjg h VAL 11 Ca 0.00 -0.41 0.00 0.00 -1.01 0.00 0.00 66.70 65.28 3kjg h VAL 11 Cb 0.00 1.28 0.00 0.00 -2.01 0.00 0.00 31.29 30.56 3kjg h VAL 11 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.57 177.17 3kjg n GLY 12 N 0.22 0.97 0.25 3.17 0.00 -1.26 -4.73 105.19 103.81 3kjg n GLY 12 Ca 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 46.02 46.03 3kjg n GLY 12 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3kjg h LYS 13 N 1.67 0.32 -0.47 1.61 3.11 -1.89 -0.68 116.57 120.24 3kjg h LYS 13 Ca 0.00 -0.02 -0.09 0.00 -2.81 0.00 0.00 60.65 57.73 3kjg h LYS 13 Cb 0.00 -0.07 -0.02 0.00 -1.00 0.00 0.00 32.23 31.14 3kjg h LYS 13 CO 0.00 0.21 -0.07 1.15 -2.81 0.00 0.00 179.45 177.93 3kjg h THR 14 N 0.33 1.26 -0.60 1.00 2.02 -1.94 -1.21 112.91 113.76 3kjg h THR 14 Ca 0.36 -1.13 -0.08 0.00 0.77 0.00 0.00 66.41 66.33 3kjg h THR 14 Cb 0.55 0.96 -0.02 0.00 -1.74 0.00 0.00 68.15 67.90 3kjg h THR 14 CO -0.41 0.39 0.05 0.74 0.37 0.00 0.00 175.52 176.66 3kjg h THR 15 N 0.76 1.26 -0.20 3.16 2.02 -1.67 -1.00 112.91 117.24 3kjg h THR 15 Ca 0.13 -1.08 -0.04 0.00 0.77 0.00 0.00 66.41 66.20 3kjg h THR 15 Cb 0.55 0.78 -0.01 0.00 -1.74 0.00 0.00 68.15 67.74 3kjg h THR 15 CO 0.03 0.39 -0.02 0.58 0.37 0.00 0.00 175.52 176.88 3kjg h VAL 16 N 0.92 1.27 -0.54 3.16 2.07 -0.93 -1.76 116.25 120.44 3kjg h VAL 16 Ca 0.18 -0.93 0.05 0.00 0.82 0.00 0.00 66.70 66.82 3kjg h VAL 16 Cb 0.49 1.48 -0.05 0.00 -1.52 0.00 0.00 31.29 31.70 3kjg h VAL 16 CO 0.02 0.28 0.27 0.00 0.02 0.00 0.00 177.57 178.16 3kjg h ALA 17 N 0.77 0.70 -0.89 1.67 0.00 -1.07 -1.22 119.26 119.21 3kjg h ALA 17 Ca 0.05 0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.99 3kjg h ALA 17 Cb 0.43 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 18.11 3kjg h ALA 17 CO 0.01 -0.08 0.56 0.00 0.00 0.00 0.00 179.25 179.74 3kjg h ALA 18 N 1.30 1.14 -0.45 0.00 0.00 -1.10 -1.13 119.26 119.01 3kjg h ALA 18 Ca 0.24 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.04 3kjg h ALA 18 Cb 0.16 -0.36 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 3kjg h ALA 18 CO -0.17 0.58 0.20 0.78 0.00 0.00 0.00 179.25 180.63 3kjg h GLY 19 N 1.22 0.70 1.17 0.00 0.00 -0.36 0.90 103.07 106.71 3kjg h GLY 19 Ca 0.32 -0.37 -0.07 0.00 0.00 0.00 0.00 47.33 47.22 3kjg h GLY 19 CO -0.06 0.35 0.12 1.41 0.00 0.00 0.00 176.54 178.35 3kjg h LEU 20 N 0.58 0.97 -0.13 3.11 3.38 -1.01 -0.83 115.31 121.37 3kjg h LEU 20 Ca 0.15 -0.21 -0.00 0.00 0.09 0.00 0.00 57.88 57.91 3kjg h LEU 20 Cb 0.15 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.64 3kjg h LEU 20 CO -0.02 0.96 0.06 0.40 0.09 0.00 0.00 178.44 179.93 3kjg h ILE 21 N 0.96 1.12 -0.24 1.22 2.04 -0.78 0.06 117.51 121.90 3kjg h ILE 21 Ca 0.20 -0.34 0.04 0.00 1.00 0.00 0.00 64.86 65.76 3kjg h ILE 21 Cb 0.39 1.10 -0.04 0.00 -0.74 0.00 0.00 36.82 37.54 3kjg h ILE 21 CO 0.01 0.11 0.01 0.11 0.00 0.00 0.00 178.15 178.38 3kjg h LYS 22 N 0.09 0.08 -0.34 2.37 1.79 -0.49 -1.95 116.57 118.13 3kjg h LYS 22 Ca 0.04 -0.00 -0.14 0.00 -2.18 0.00 0.00 60.65 58.37 3kjg h LYS 22 Cb 0.11 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 30.73 3kjg h LYS 22 CO -0.01 0.05 -0.35 0.82 -1.08 0.00 0.00 179.45 178.89 3kjg h ILE 23 N 0.08 1.28 -0.00 1.86 2.04 -0.94 -3.05 117.51 118.78 3kjg h ILE 23 Ca 0.11 -1.50 0.00 0.00 1.00 0.00 0.00 64.86 64.47 3kjg h ILE 23 Cb 0.14 1.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.61 3kjg h ILE 23 CO -0.18 0.49 -0.06 1.15 0.00 0.00 0.00 178.15 179.55 3kjg n MET 24 N -4.06 0.94 0.00 2.37 0.00 -0.01 -3.68 117.12 112.68 3kjg n MET 24 Ca -0.01 -0.31 0.05 0.00 0.00 0.00 0.00 57.70 57.43 3kjg n MET 24 Cb 0.50 -1.49 0.29 0.00 0.00 0.00 0.00 33.22 32.52 3kjg n MET 24 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 3kjg n ALA 25 N -0.76 1.82 0.30 3.17 0.00 -0.74 -1.65 120.51 122.65 3kjg n ALA 25 Ca 0.18 -0.06 0.03 0.00 0.00 0.00 0.00 53.44 53.59 3kjg n ALA 25 Cb 0.25 -1.16 -0.00 0.00 0.00 0.00 0.00 19.45 18.54 3kjg n ALA 25 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3kjg n SER 26 N -1.06 1.00 -0.66 0.00 3.41 -1.24 -4.42 113.62 110.66 3kjg n SER 26 Ca 0.07 -1.00 0.08 0.00 -0.26 0.00 0.00 58.87 57.76 3kjg n SER 26 Cb 0.04 0.46 0.07 0.00 -0.26 0.00 0.00 64.21 64.53 3kjg n SER 26 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 3kjg n ASP 27 N -0.31 2.39 -4.06 4.04 8.00 -0.66 -4.96 116.55 120.98 3kjg n ASP 27 Ca 0.03 -1.69 -0.10 0.00 0.71 0.00 0.00 54.79 53.75 3kjg n ASP 27 Cb 0.14 -0.01 -0.11 0.00 -0.02 0.00 0.00 41.12 41.12 3kjg n ASP 27 CO 0.00 0.00 0.00 -0.31 -0.39 0.00 0.00 177.20 176.50 3kjg s TYR 28 N -1.33 0.54 -1.82 1.24 1.51 -1.18 -5.04 117.35 111.27 3kjg s TYR 28 Ca 0.19 -0.74 0.28 0.00 -1.01 0.00 0.00 57.07 55.79 3kjg s TYR 28 Cb 0.14 -0.35 0.99 0.00 -0.11 0.00 0.00 41.96 42.62 3kjg s TYR 28 CO 0.20 -0.21 1.71 -0.40 -1.11 0.00 0.00 175.55 175.74 3kjg n ASP 29 N 0.85 0.87 -3.63 2.29 3.85 -1.26 -4.84 116.55 114.68 3kjg n ASP 29 Ca -0.19 -0.86 -0.08 0.00 -0.71 0.00 0.00 54.79 52.95 3kjg n ASP 29 Cb 0.58 0.04 -0.07 0.00 -1.35 0.00 0.00 41.12 40.32 3kjg n ASP 29 CO 0.00 0.00 0.00 -0.75 -1.01 0.00 0.00 177.20 175.44 3kjg s LYS 30 N -2.41 0.42 -0.02 0.11 2.20 -1.26 -4.69 119.74 114.09 3kjg s LYS 30 Ca 0.28 0.39 0.00 0.00 -0.36 0.00 0.00 55.97 56.28 3kjg s LYS 30 Cb 0.20 0.20 0.03 0.00 -1.51 0.00 0.00 37.83 36.75 3kjg s LYS 30 CO 0.48 -0.07 0.02 0.42 -0.36 0.00 0.00 175.35 175.83 3kjg s ILE 31 N -0.13 0.02 -0.51 5.43 1.01 0.64 -3.84 121.20 123.82 3kjg s ILE 31 Ca 0.03 0.17 -0.23 0.00 0.00 0.00 0.00 60.65 60.62 3kjg s ILE 31 Cb -0.04 -0.15 0.04 0.00 0.01 0.00 0.00 42.46 42.32 3kjg s ILE 31 CO -0.06 0.11 0.83 -0.31 0.00 0.00 0.00 174.94 175.50 3kjg s TYR 32 N 1.04 2.91 -0.32 3.97 2.02 -0.62 -0.65 117.35 125.70 3kjg s TYR 32 Ca -0.09 -0.06 -0.22 0.00 -0.37 0.00 0.00 57.07 56.33 3kjg s TYR 32 Cb -0.13 -3.84 -0.00 0.00 -0.40 0.00 0.00 41.96 37.59 3kjg s TYR 32 CO -0.02 -1.17 0.71 0.00 -1.57 0.00 0.00 175.55 173.49 3kjg s ALA 33 N 3.49 3.52 -0.24 3.71 0.00 0.28 -1.32 121.76 131.19 3kjg s ALA 33 Ca 0.27 -0.58 0.00 0.00 0.00 0.00 0.00 51.96 51.66 3kjg s ALA 33 Cb -0.14 -3.21 0.04 0.00 0.00 0.00 0.00 23.12 19.81 3kjg s ALA 33 CO 0.19 -1.18 -0.10 0.08 0.00 0.00 0.00 175.76 174.74 3kjg s VAL 34 N 2.80 2.51 -0.76 0.00 1.01 -0.64 -0.86 120.40 124.46 3kjg s VAL 34 Ca 0.28 -1.21 -0.22 0.00 0.00 0.00 0.00 61.98 60.83 3kjg s VAL 34 Cb -0.14 -2.30 0.08 0.00 0.00 0.00 0.00 36.38 34.02 3kjg s VAL 34 CO 0.13 0.18 1.07 -0.62 0.00 0.00 0.00 175.10 175.86 3kjg s ASP 35 N 1.25 6.30 -0.30 3.32 -1.08 0.25 -2.25 116.67 124.15 3kjg s ASP 35 Ca -0.02 -1.23 0.10 0.00 -0.52 0.00 0.00 52.55 50.89 3kjg s ASP 35 Cb -0.17 -2.44 0.73 0.00 -1.46 0.00 0.00 42.92 39.59 3kjg s ASP 35 CO -0.06 -1.39 1.76 0.61 0.52 0.00 0.00 175.17 176.60 3kjg n GLY 36 N 5.49 3.44 2.60 2.66 0.00 -0.86 -0.97 105.19 117.56 3kjg n GLY 36 Ca 0.06 -0.94 -0.28 0.00 0.00 0.00 0.00 46.02 44.87 3kjg n GLY 36 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3kjg s ASP 37 N -0.90 3.02 0.34 1.61 3.68 -1.25 -4.53 116.67 118.64 3kjg s ASP 37 Ca 0.53 -0.99 0.02 0.00 2.13 0.00 0.00 52.55 54.24 3kjg s ASP 37 Cb 0.42 -0.37 0.61 0.00 -1.45 0.00 0.00 42.92 42.13 3kjg s ASP 37 CO 0.13 -0.39 1.98 -0.65 0.13 0.00 0.00 175.17 176.38 3kjg h PRO 38 N 8.37 0.88 0.00 4.34 0.11 -1.89 -3.01 132.00 140.80 3kjg h PRO 38 Ca -0.17 -0.05 -0.00 0.00 0.11 0.00 0.00 66.00 65.88 3kjg h PRO 38 Cb 1.08 -0.20 -0.00 0.00 0.11 0.00 0.00 31.00 31.99 3kjg h PRO 38 CO 0.37 0.58 -0.02 -0.44 -0.21 0.00 0.00 178.00 178.29 3kjg h ASP 39 N 0.91 0.00 -4.58 -2.05 3.32 -2.01 -3.42 116.42 108.58 3kjg h ASP 39 Ca 0.28 0.00 -0.35 0.00 0.02 0.00 0.00 57.03 56.98 3kjg h ASP 39 Cb 0.00 0.00 -0.21 0.00 0.22 0.00 0.00 39.33 39.34 3kjg h ASP 39 CO -0.07 0.02 -0.76 -0.44 -1.72 0.00 0.00 179.24 176.26 3kjg s SER 40 N -5.72 1.35 -0.49 6.45 0.01 -1.14 -5.12 113.70 109.05 3kjg s SER 40 Ca -0.04 -0.60 -0.14 0.00 1.31 0.00 0.00 55.95 56.47 3kjg s SER 40 Cb 0.14 -0.01 0.10 0.00 0.21 0.00 0.00 66.02 66.45 3kjg s SER 40 CO 0.49 -0.14 0.41 0.00 0.41 0.00 0.00 173.24 174.42 3kjg h LEU 42 N 8.74 0.44 0.82 0.00 6.46 -1.93 -1.81 115.31 128.03 3kjg h LEU 42 Ca -0.28 -0.01 -0.04 0.00 -0.12 0.00 0.00 57.88 57.43 3kjg h LEU 42 Cb 1.10 -0.11 0.01 0.00 -0.73 0.00 0.00 40.66 40.93 3kjg h LEU 42 CO 0.92 0.31 -0.39 1.23 -0.62 0.00 0.00 178.44 179.90 3kjg h GLY 43 N 0.52 -1.14 0.90 3.75 0.00 -1.95 -0.50 103.07 104.64 3kjg h GLY 43 Ca 0.17 0.42 0.02 0.00 0.00 0.00 0.00 47.33 47.95 3kjg h GLY 43 CO -0.04 -0.42 0.35 1.46 0.00 0.00 0.00 176.54 177.90 3kjg h GLN 44 N -1.15 0.68 -0.07 4.80 4.20 -1.64 0.15 115.11 122.07 3kjg h GLN 44 Ca -0.11 -0.04 0.02 0.00 0.06 0.00 0.00 58.65 58.58 3kjg h GLN 44 Cb 0.85 -0.15 -0.00 0.00 0.30 0.00 0.00 27.48 28.47 3kjg h GLN 44 CO 0.18 0.45 0.09 1.15 -0.67 0.00 0.00 178.83 180.03 3kjg h THR 45 N 0.70 0.48 -0.00 -0.54 2.02 -1.28 0.45 112.91 114.75 3kjg h THR 45 Ca 0.23 0.00 0.00 0.00 0.77 0.00 0.00 66.41 67.41 3kjg h THR 45 Cb 0.00 0.93 0.00 0.00 -1.74 0.00 0.00 68.15 67.34 3kjg h THR 45 CO -0.09 0.00 -0.24 0.18 0.37 0.00 0.00 175.52 175.74 3kjg n LEU 46 N -3.79 0.29 0.00 2.58 4.32 -0.05 -4.82 117.00 115.53 3kjg n LEU 46 Ca -0.01 0.21 0.00 0.00 -0.02 0.00 0.00 56.01 56.19 3kjg n LEU 46 Cb 0.18 -0.35 0.00 0.00 -1.62 0.00 0.00 43.42 41.64 3kjg n LEU 46 CO 0.27 0.07 0.00 0.61 -1.22 0.00 0.00 177.39 177.12 3kjg n GLY 47 N 1.47 1.26 3.82 -0.72 0.00 0.16 -4.99 105.19 106.19 3kjg n GLY 47 Ca 0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 3kjg n GLY 47 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3kjg s LEU 48 N 0.00 3.67 0.56 0.99 1.43 -0.66 -4.96 118.68 119.71 3kjg s LEU 48 Ca 0.00 1.75 -0.08 0.00 -1.03 0.00 0.00 54.13 54.77 3kjg s LEU 48 Cb 0.00 -4.53 -0.03 0.00 0.03 0.00 0.00 46.19 41.66 3kjg s LEU 48 CO 0.00 -0.80 0.92 -0.94 0.23 0.00 0.00 176.35 175.75 3kjg s SER 49 N -2.61 6.14 0.65 2.29 1.04 -1.26 -4.05 113.70 115.91 3kjg s SER 49 Ca 0.63 1.13 0.37 0.00 0.48 0.00 0.00 55.95 58.56 3kjg s SER 49 Cb -0.13 -2.28 2.02 0.00 0.10 0.00 0.00 66.02 65.73 3kjg s SER 49 CO 0.28 -0.79 2.17 -0.29 0.98 0.00 0.00 173.24 175.59 3kjg h ILE 50 N -0.09 0.09 0.11 -1.02 2.10 -1.97 -1.44 117.51 115.28 3kjg h ILE 50 Ca -0.45 0.00 -0.23 0.00 1.08 0.00 0.00 64.86 65.25 3kjg h ILE 50 Cb 1.21 0.86 0.00 0.00 -1.09 0.00 0.00 36.82 37.79 3kjg h ILE 50 CO 0.62 0.00 -1.16 -0.33 -1.08 0.00 0.00 178.15 176.20 3kjg h GLU 51 N 0.00 0.23 -0.16 2.19 3.07 -2.00 -3.00 114.58 114.91 3kjg h GLU 51 Ca 0.01 -0.39 -0.05 0.00 -0.50 0.00 0.00 59.36 58.43 3kjg h GLU 51 Cb 0.32 0.15 -0.01 0.00 -0.84 0.00 0.00 28.75 28.36 3kjg h GLU 51 CO -0.00 1.19 -0.13 0.93 -1.40 0.00 0.00 179.01 179.60 3kjg h GLU 52 N -0.41 0.26 -0.02 2.33 5.08 -1.72 -2.31 114.58 117.80 3kjg h GLU 52 Ca -0.25 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 57.96 3kjg h GLU 52 Cb 1.66 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 30.88 3kjg h GLU 52 CO 0.06 0.40 -0.36 0.00 -1.00 0.00 0.00 179.01 178.12 3kjg h ALA 53 N 1.62 0.07 -0.97 3.43 0.00 -1.42 -3.22 119.26 118.77 3kjg h ALA 53 Ca 0.05 -0.49 0.04 0.00 0.00 0.00 0.00 54.91 54.51 3kjg h ALA 53 Cb 0.39 0.01 -0.06 0.00 0.00 0.00 0.00 17.79 18.14 3kjg h ALA 53 CO 0.02 0.18 0.64 -0.92 0.00 0.00 0.00 179.25 179.17 3kjg h TYR 54 N -0.32 1.18 -0.02 0.00 3.20 -1.45 -1.04 116.97 118.53 3kjg h TYR 54 Ca -0.04 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.86 3kjg h TYR 54 Cb 1.08 -0.39 -0.00 0.00 1.54 0.00 0.00 36.73 38.95 3kjg h TYR 54 CO 0.16 0.68 0.02 0.00 -1.64 0.00 0.00 178.16 177.37 3kjg h ALA 55 N 1.44 1.71 -1.14 1.82 0.00 -1.46 -3.32 119.26 118.31 3kjg h ALA 55 Ca 0.39 -0.00 -0.64 0.00 0.00 0.00 0.00 54.91 54.65 3kjg h ALA 55 Cb 0.02 0.00 -0.11 0.00 0.00 0.00 0.00 17.79 17.71 3kjg h ALA 55 CO -0.12 -0.02 1.66 0.42 0.00 0.00 0.00 179.25 181.19 3kjg s ILE 56 N -4.78 4.13 0.13 0.00 1.01 -0.40 -4.96 121.20 116.33 3kjg s ILE 56 Ca -0.05 -1.33 -0.35 0.00 0.00 0.00 0.00 60.65 58.92 3kjg s ILE 56 Cb 0.16 -5.07 -0.16 0.00 0.01 0.00 0.00 42.46 37.40 3kjg s ILE 56 CO 0.59 -1.91 1.26 0.41 0.00 0.00 0.00 174.94 175.29 3kjg n THR 57 N 6.46 0.44 -2.41 2.92 -1.04 -1.25 -4.77 114.28 114.63 3kjg n THR 57 Ca 0.38 -0.11 -0.41 0.00 -2.04 0.00 0.00 64.05 61.87 3kjg n THR 57 Cb 0.49 -0.85 -0.04 0.00 -1.82 0.00 0.00 70.33 68.12 3kjg n THR 57 CO 0.00 0.00 0.00 -2.84 -0.64 0.00 0.00 175.07 171.59 3kjg s PRO 58 N 0.07 4.51 0.28 -2.82 0.02 -1.26 -4.66 135.00 131.13 3kjg s PRO 58 Ca 0.79 1.84 -0.02 0.00 0.02 0.00 0.00 61.00 63.62 3kjg s PRO 58 Cb -0.90 -3.25 0.60 0.00 0.02 0.00 0.00 34.50 30.96 3kjg s PRO 58 CO 0.49 -0.06 1.49 1.28 -0.33 0.00 0.00 177.00 179.87 3kjg n LEU 59 N 2.56 -0.22 0.30 -5.54 4.32 0.19 0.11 117.00 118.72 3kjg n LEU 59 Ca 0.04 1.63 0.20 0.00 -0.02 0.00 0.00 56.01 57.86 3kjg n LEU 59 Cb 0.45 -0.55 1.07 0.00 -1.62 0.00 0.00 43.42 42.78 3kjg n LEU 59 CO 0.55 -1.61 1.11 -0.29 -1.22 0.00 0.00 177.39 175.93 3kjg h ILE 60 N 0.00 0.00 -0.19 -0.08 6.09 -1.57 -2.40 117.51 119.36 3kjg h ILE 60 Ca 0.52 -0.02 0.00 0.00 -1.37 0.00 0.00 64.86 63.99 3kjg h ILE 60 Cb 0.96 0.91 0.00 0.00 0.47 0.00 0.00 36.82 39.17 3kjg h ILE 60 CO -0.93 0.00 0.00 -0.62 -3.07 0.00 0.00 178.15 173.53 3kjg n GLU 61 N -2.90 2.12 -1.62 2.19 1.02 0.30 -4.58 120.64 117.17 3kjg n GLU 61 Ca -0.02 -1.95 -0.39 0.00 -0.02 0.00 0.00 57.16 54.77 3kjg n GLU 61 Cb 0.07 -1.43 -0.02 0.00 -0.02 0.00 0.00 31.44 30.05 3kjg n GLU 61 CO 0.00 0.00 0.00 -1.33 1.18 0.00 0.00 177.13 176.98 3kjg n MET 62 N 1.23 4.10 0.06 3.49 2.81 -0.91 -4.73 117.12 123.17 3kjg n MET 62 Ca 0.15 -2.77 0.20 0.00 -1.81 0.00 0.00 57.70 53.47 3kjg n MET 62 Cb 0.54 -2.71 0.62 0.00 -0.71 0.00 0.00 33.22 30.95 3kjg n MET 62 CO 0.00 0.00 0.00 1.57 1.51 0.00 0.00 175.97 179.05 3kjg h LYS 63 N 4.78 0.00 0.08 0.03 5.09 -1.85 -0.64 116.57 124.08 3kjg h LYS 63 Ca 0.79 0.00 -0.21 0.00 0.09 0.00 0.00 60.65 61.32 3kjg h LYS 63 Cb 0.30 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 32.63 3kjg h LYS 63 CO 1.63 0.00 -1.06 -0.44 -2.09 0.00 0.00 179.45 177.49 3kjg h ASP 64 N 0.00 0.28 0.50 7.07 3.45 -1.99 -3.00 116.42 122.73 3kjg h ASP 64 Ca 0.24 -0.84 -0.03 0.00 0.43 0.00 0.00 57.03 56.83 3kjg h ASP 64 Cb 1.61 -0.09 -0.00 0.00 -0.56 0.00 0.00 39.33 40.29 3kjg h ASP 64 CO -0.00 1.46 -0.15 -0.33 -1.57 0.00 0.00 179.24 178.66 3kjg h GLU 65 N -0.53 0.00 -0.13 3.56 4.39 -1.65 -1.11 114.58 119.11 3kjg h GLU 65 Ca -0.23 0.00 -0.15 0.00 0.34 0.00 0.00 59.36 59.32 3kjg h GLU 65 Cb 1.55 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 30.21 3kjg h GLU 65 CO 0.03 0.15 -0.50 0.82 -1.16 0.00 0.00 179.01 178.34 3kjg h ILE 66 N 0.00 1.35 -0.53 3.13 2.04 -1.26 -1.17 117.51 121.06 3kjg h ILE 66 Ca -0.00 -1.79 -0.05 0.00 1.00 0.00 0.00 64.86 64.03 3kjg h ILE 66 Cb 0.43 2.08 -0.02 0.00 -0.74 0.00 0.00 36.82 38.57 3kjg h ILE 66 CO 0.02 0.55 0.16 -0.09 0.00 0.00 0.00 178.15 178.78 3kjg h ARG 67 N 0.22 0.83 -0.10 2.37 2.43 -1.28 -2.30 114.38 116.55 3kjg h ARG 67 Ca -0.02 -0.19 -0.12 0.00 -0.81 0.00 0.00 59.98 58.84 3kjg h ARG 67 Cb 1.14 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 30.56 3kjg h ARG 67 CO 0.11 0.77 -0.46 1.49 -1.51 0.00 0.00 179.97 180.37 3kjg h GLU 68 N 0.73 0.24 0.00 0.20 4.81 -1.19 -2.94 114.58 116.43 3kjg h GLU 68 Ca 0.17 -0.12 -0.10 0.00 -0.13 0.00 0.00 59.36 59.18 3kjg h GLU 68 Cb 0.29 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.66 3kjg h GLU 68 CO -0.00 0.65 -0.68 0.87 -0.73 0.00 0.00 179.01 179.12 3kjg h LYS 69 N 0.19 0.00 -0.48 1.92 1.79 -1.11 -3.31 116.57 115.56 3kjg h LYS 69 Ca 0.01 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 58.30 3kjg h LYS 69 Cb 0.89 0.00 -0.11 0.00 -1.58 0.00 0.00 32.23 31.43 3kjg h LYS 69 CO 0.07 0.36 0.11 0.25 -1.08 0.00 0.00 179.45 179.16 3kjg n THR 70 N -3.10 2.64 -0.65 -0.16 -2.24 -0.88 -4.48 114.28 105.42 3kjg n THR 70 Ca -0.00 -2.19 0.00 0.00 -2.27 0.00 0.00 64.05 59.59 3kjg n THR 70 Cb 0.72 -0.33 -0.00 0.00 -2.10 0.00 0.00 70.33 68.62 3kjg n THR 70 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3kjg n GLY 71 N -0.77 -3.31 2.95 3.38 0.00 -1.11 -1.80 105.19 104.53 3kjg n GLY 71 Ca 0.35 -1.12 -0.14 0.00 0.00 0.00 0.00 46.02 45.10 3kjg n GLY 71 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 3kjg s ASP 72 N -4.04 0.51 0.00 1.61 1.47 -1.24 -4.68 116.67 110.30 3kjg s ASP 72 Ca 0.00 -0.15 0.00 0.00 1.18 0.00 0.00 52.55 53.58 3kjg s ASP 72 Cb 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 42.92 42.54 3kjg s ASP 72 CO 0.00 0.01 0.00 0.61 0.68 0.00 0.00 175.17 176.47 3kjg n GLY 73 N 2.75 0.16 0.00 2.12 0.00 -1.26 -3.93 105.19 105.02 3kjg n GLY 73 Ca -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.88 3kjg n GLY 73 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kjg n GLY 74 N 0.00 -0.23 3.04 -0.02 0.00 -1.26 -5.05 105.19 101.68 3kjg n GLY 74 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.77 3kjg n GLY 74 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 3kjg n LEU 75 N -1.78 0.00 -3.39 0.99 4.32 -1.25 -5.09 117.00 110.80 3kjg n LEU 75 Ca 0.00 -1.07 -0.01 0.00 -0.02 0.00 0.00 56.01 54.91 3kjg n LEU 75 Cb 0.00 -0.85 -0.04 0.00 -1.62 0.00 0.00 43.42 40.91 3kjg n LEU 75 CO 0.00 -1.72 0.14 -0.22 -1.22 0.00 0.00 177.39 174.37 3kjg s LEU 76 N 0.00 -1.11 -0.57 2.23 2.96 -1.26 -3.87 118.68 117.06 3kjg s LEU 76 Ca 0.61 0.99 -0.13 0.00 -0.22 0.00 0.00 54.13 55.38 3kjg s LEU 76 Cb -0.04 1.94 0.14 0.00 0.50 0.00 0.00 46.19 48.73 3kjg s LEU 76 CO 0.45 -0.25 0.49 -0.63 -1.32 0.00 0.00 176.35 175.09 3kjg s ILE 77 N 2.79 4.89 0.66 6.68 1.01 -0.75 -4.91 121.20 131.57 3kjg s ILE 77 Ca 0.09 -1.81 0.41 0.00 0.00 0.00 0.00 60.65 59.34 3kjg s ILE 77 Cb -0.14 -4.14 0.42 0.00 0.01 0.00 0.00 42.46 38.62 3kjg s ILE 77 CO -0.19 -0.87 2.33 -0.07 0.00 0.00 0.00 174.94 176.14 3kjg h LEU 78 N 8.49 0.00 -5.83 2.97 3.38 -1.93 -3.20 115.31 119.19 3kjg h LEU 78 Ca -0.19 0.00 -0.58 0.00 0.09 0.00 0.00 57.88 57.20 3kjg h LEU 78 Cb 1.08 0.00 -0.41 0.00 0.09 0.00 0.00 40.66 41.41 3kjg h LEU 78 CO 0.92 0.00 -0.74 -0.46 0.09 0.00 0.00 178.44 178.26 3kjg n ASN 79 N -3.19 3.28 -4.52 -0.43 6.94 -1.26 -5.00 115.26 111.08 3kjg n ASN 79 Ca -0.03 -3.40 -0.44 0.00 -0.02 0.00 0.00 54.58 50.70 3kjg n ASN 79 Cb 0.10 -0.62 -0.01 0.00 -2.36 0.00 0.00 39.78 36.89 3kjg n ASN 79 CO 0.00 0.00 0.00 -2.65 -1.03 0.00 0.00 177.26 173.58 3kjg n PRO 80 N 0.47 0.90 -4.02 -0.53 -0.02 -1.21 -4.95 135.00 125.64 3kjg n PRO 80 Ca 0.29 0.32 -0.35 0.00 -2.02 0.00 0.00 63.50 61.74 3kjg n PRO 80 Cb 0.44 -1.62 -0.11 0.00 -0.02 0.00 0.00 33.50 32.19 3kjg n PRO 80 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3kjg s LYS 81 N -1.50 3.82 -0.22 -0.52 2.36 -1.26 -4.85 119.74 117.56 3kjg s LYS 81 Ca 0.61 -0.42 -0.03 0.00 -2.55 0.00 0.00 55.97 53.58 3kjg s LYS 81 Cb -0.70 -3.18 0.11 0.00 -1.05 0.00 0.00 37.83 33.01 3kjg s LYS 81 CO 0.58 0.13 0.31 0.14 1.55 0.00 0.00 175.35 178.06 3kjg s VAL 82 N 0.74 -0.47 0.00 4.02 -7.23 -1.26 -5.05 120.40 111.15 3kjg s VAL 82 Ca 0.02 -0.08 0.00 0.00 -1.81 0.00 0.00 61.98 60.11 3kjg s VAL 82 Cb -0.14 -0.75 0.00 0.00 0.56 0.00 0.00 36.38 36.06 3kjg s VAL 82 CO 0.02 -0.15 0.00 0.47 -0.31 0.00 0.00 175.10 175.13 3kjg n ASP 83 N 5.34 0.00 0.25 4.85 9.92 -1.26 -4.75 116.55 130.91 3kjg n ASP 83 Ca -0.05 0.00 0.17 0.00 -0.53 0.00 0.00 54.79 54.39 3kjg n ASP 83 Cb 0.50 0.00 0.82 0.00 -0.64 0.00 0.00 41.12 41.80 3kjg n ASP 83 CO 0.00 0.00 0.00 1.23 0.13 0.00 0.00 177.20 178.56 3kjg h GLY 84 N 0.00 0.00 -2.40 0.44 0.00 -2.03 -0.79 103.07 98.30 3kjg h GLY 84 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.25 3kjg h GLY 84 CO 0.00 0.00 0.10 2.09 0.00 0.00 0.00 176.54 178.73 3kjg n ASP 85 N -3.24 3.20 -0.02 0.19 3.85 -1.26 -4.24 116.55 115.02 3kjg n ASP 85 Ca 0.01 -2.52 -0.15 0.00 -0.71 0.00 0.00 54.79 51.42 3kjg n ASP 85 Cb 0.43 -0.61 -0.12 0.00 -1.35 0.00 0.00 41.12 39.48 3kjg n ASP 85 CO 0.00 0.00 0.00 -0.07 -1.01 0.00 0.00 177.20 176.12 3kjg h LEU 86 N 1.53 0.23 0.00 -2.12 3.38 -1.48 -3.25 115.31 113.61 3kjg h LEU 86 Ca 0.10 -0.79 0.00 0.00 0.09 0.00 0.00 57.88 57.27 3kjg h LEU 86 Cb 1.39 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 42.07 3kjg h LEU 86 CO 0.31 0.99 0.00 0.47 0.09 0.00 0.00 178.44 180.31 3kjg n ASP 87 N -4.49 0.00 -0.20 -0.43 9.92 -1.26 1.00 116.55 121.09 3kjg n ASP 87 Ca -0.10 0.00 0.07 0.00 -0.53 0.00 0.00 54.79 54.23 3kjg n ASP 87 Cb 0.52 0.00 -0.04 0.00 -0.64 0.00 0.00 41.12 40.96 3kjg n ASP 87 CO 0.00 0.00 0.00 0.29 0.13 0.00 0.00 177.20 177.62 3kjg n LYS 88 N -0.74 1.91 -0.11 -1.24 5.02 -1.22 -4.33 118.16 117.45 3kjg n LYS 88 Ca 0.00 -0.45 0.12 0.00 -2.02 0.00 0.00 58.31 55.96 3kjg n LYS 88 Cb 0.00 -1.23 0.18 0.00 -0.02 0.00 0.00 35.03 33.96 3kjg n LYS 88 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3kjg n TYR 89 N -0.65 0.28 -2.13 2.13 4.01 0.28 -5.01 117.16 116.07 3kjg n TYR 89 Ca 0.05 -0.14 0.00 0.00 -0.16 0.00 0.00 57.90 57.65 3kjg n TYR 89 Cb 0.28 0.00 0.00 0.00 -0.31 0.00 0.00 39.34 39.31 3kjg n TYR 89 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3kjg n GLY 90 N 1.43 3.53 3.07 2.72 0.00 -1.25 -4.55 105.19 110.14 3kjg n GLY 90 Ca 0.17 -0.88 -0.11 0.00 0.00 0.00 0.00 46.02 45.20 3kjg n GLY 90 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kjg s ARG 91 N 1.09 0.40 0.09 1.61 1.81 -0.98 -4.97 118.95 118.00 3kjg s ARG 91 Ca 0.00 -0.34 -0.30 0.00 -1.72 0.00 0.00 55.73 53.37 3kjg s ARG 91 Cb 0.00 0.16 -0.05 0.00 -0.45 0.00 0.00 34.95 34.61 3kjg s ARG 91 CO 0.00 -0.09 0.98 0.71 -0.68 0.00 0.00 175.30 176.22 3kjg s TYR 92 N -1.15 3.76 0.04 -0.53 2.02 -1.26 -1.17 117.35 119.06 3kjg s TYR 92 Ca -0.12 1.76 0.03 0.00 -0.37 0.00 0.00 57.07 58.37 3kjg s TYR 92 Cb -0.07 -3.09 -0.25 0.00 -0.40 0.00 0.00 41.96 38.16 3kjg s TYR 92 CO 0.01 0.09 0.98 0.82 -1.57 0.00 0.00 175.55 175.88 3kjg h ILE 93 N 4.17 1.31 -1.71 2.71 2.04 -0.49 -3.48 117.51 122.07 3kjg h ILE 93 Ca -0.43 -3.01 0.00 0.00 1.00 0.00 0.00 64.86 62.43 3kjg h ILE 93 Cb 1.21 2.74 0.00 0.00 -0.74 0.00 0.00 36.82 40.03 3kjg h ILE 93 CO 0.73 0.81 0.00 -0.90 0.00 0.00 0.00 178.15 178.79 3kjg n ASP 94 N -3.34 0.00 0.00 1.72 5.68 -1.24 -4.99 116.55 114.37 3kjg n ASP 94 Ca -0.10 -0.84 0.02 0.00 -0.50 0.00 0.00 54.79 53.37 3kjg n ASP 94 Cb 1.01 0.00 0.12 0.00 -1.14 0.00 0.00 41.12 41.11 3kjg n ASP 94 CO 0.00 0.00 0.00 -0.90 -1.33 0.00 0.00 177.20 174.97 3kjg n ASP 95 N -0.73 0.00 0.00 -1.12 5.75 -1.26 -3.69 116.55 115.50 3kjg n ASP 95 Ca 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 54.79 54.61 3kjg n ASP 95 Cb 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.09 3kjg n ASP 95 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3kjg n LYS 96 N -0.91 0.11 -3.53 0.11 4.76 -1.26 -4.83 118.16 112.61 3kjg n LYS 96 Ca 0.03 0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.08 3kjg n LYS 96 Cb 0.01 -0.67 -0.10 0.00 -1.84 0.00 0.00 35.03 32.43 3kjg n LYS 96 CO 0.00 0.00 0.00 0.42 -1.37 0.00 0.00 177.40 176.45 3kjg s ILE 97 N -1.34 5.27 -0.19 -0.18 1.01 -1.24 -0.26 121.20 124.27 3kjg s ILE 97 Ca 0.00 0.25 -0.06 0.00 0.00 0.00 0.00 60.65 60.84 3kjg s ILE 97 Cb 0.00 -3.59 -0.03 0.00 0.01 0.00 0.00 42.46 38.84 3kjg s ILE 97 CO 0.00 0.20 0.03 0.12 0.00 0.00 0.00 174.94 175.29 3kjg s PHE 98 N 1.85 3.15 -0.14 3.97 2.19 0.18 0.34 117.98 129.51 3kjg s PHE 98 Ca 0.09 -0.14 -0.03 0.00 0.33 0.00 0.00 56.93 57.18 3kjg s PHE 98 Cb -0.16 -2.07 -0.03 0.00 -1.31 0.00 0.00 43.02 39.45 3kjg s PHE 98 CO 0.11 -0.00 -0.03 -1.17 1.83 0.00 0.00 175.22 175.96 3kjg s LEU 99 N 0.61 3.34 -0.07 6.12 2.96 -0.31 1.00 118.68 132.31 3kjg s LEU 99 Ca 0.01 -0.06 0.03 0.00 -0.22 0.00 0.00 54.13 53.89 3kjg s LEU 99 Cb -0.13 -1.79 0.01 0.00 0.50 0.00 0.00 46.19 44.77 3kjg s LEU 99 CO 0.02 0.22 -0.16 -0.63 -1.32 0.00 0.00 176.35 174.47 3kjg s ILE 100 N 0.09 1.45 -0.26 6.68 1.01 -0.04 -2.32 121.20 127.80 3kjg s ILE 100 Ca 0.00 -0.67 -0.05 0.00 0.00 0.00 0.00 60.65 59.93 3kjg s ILE 100 Cb -0.13 -1.28 0.00 0.00 0.01 0.00 0.00 42.46 41.06 3kjg s ILE 100 CO 0.02 0.42 0.02 -0.13 0.00 0.00 0.00 174.94 175.28 3kjg s ARG 101 N 0.48 3.23 0.11 2.79 0.52 -1.26 -0.59 118.95 124.23 3kjg s ARG 101 Ca -0.14 -0.74 -0.21 0.00 -0.52 0.00 0.00 55.73 54.12 3kjg s ARG 101 Cb -0.16 -3.19 -0.10 0.00 0.52 0.00 0.00 34.95 32.02 3kjg s ARG 101 CO 0.05 -0.32 1.74 0.52 0.02 0.00 0.00 175.30 177.31 3kjg h MET 102 N 8.16 0.18 0.00 3.54 2.86 -1.43 0.56 114.93 128.80 3kjg h MET 102 Ca -0.36 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.27 3kjg h MET 102 Cb 1.14 -0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.76 3kjg h MET 102 CO 0.59 0.15 0.00 0.41 1.06 0.00 0.00 176.91 179.12 3kjg n GLY 103 N -1.05 -0.38 3.73 8.32 0.00 -1.26 -1.64 105.19 112.91 3kjg n GLY 103 Ca -0.05 -1.50 -0.42 0.00 0.00 0.00 0.00 46.02 44.06 3kjg n GLY 103 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3kjg s GLU 104 N -4.14 4.29 0.86 1.61 2.12 -1.26 -4.75 118.70 117.43 3kjg s GLU 104 Ca 0.00 2.20 -0.12 0.00 0.36 0.00 0.00 54.97 57.42 3kjg s GLU 104 Cb 0.00 -3.17 0.10 0.00 0.26 0.00 0.00 34.13 31.32 3kjg s GLU 104 CO 0.00 -0.43 1.10 0.42 -0.54 0.00 0.00 175.26 175.81 3kjg s ILE 105 N 0.58 2.70 0.35 -3.70 1.01 -1.26 -4.94 121.20 115.93 3kjg s ILE 105 Ca 0.63 0.23 0.07 0.00 0.00 0.00 0.00 60.65 61.58 3kjg s ILE 105 Cb -0.40 -2.89 -0.03 0.00 0.01 0.00 0.00 42.46 39.15 3kjg s ILE 105 CO 0.36 -0.30 0.27 0.29 0.00 0.00 0.00 174.94 175.56 3kjg n LYS 106 N -3.65 0.44 0.00 2.79 4.76 -1.26 -5.08 118.16 116.16 3kjg n LYS 106 Ca 0.07 -3.40 0.00 0.00 -2.87 0.00 0.00 58.31 52.10 3kjg n LYS 106 Cb 0.57 2.65 0.00 0.00 -1.84 0.00 0.00 35.03 36.41 3kjg n LYS 106 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39 3kjg n LYS 107 N -0.69 0.00 0.00 1.97 2.85 -1.26 -5.04 118.16 115.99 3kjg n LYS 107 Ca 0.06 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.32 3kjg n LYS 107 Cb 0.61 -0.46 0.00 0.00 -0.65 0.00 0.00 35.03 34.53 3kjg n LYS 107 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 3kjg n GLY 108 N 1.93 2.32 0.00 2.58 0.00 -1.26 -4.78 105.19 105.97 3kjg n GLY 108 Ca 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.77 3kjg n GLY 108 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kjg n GLY 109 N 0.00 -0.73 4.12 -0.02 0.00 -1.26 -5.02 105.19 102.28 3kjg n GLY 109 Ca 0.00 0.89 -0.32 0.00 0.00 0.00 0.00 46.02 46.58 3kjg n GLY 109 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kjg n SER 110 N 0.00 -2.39 0.00 1.61 3.41 -1.26 -4.88 113.62 110.11 3kjg n SER 110 Ca 0.00 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 57.61 3kjg n SER 110 Cb 0.00 -2.90 0.00 0.00 -0.26 0.00 0.00 64.21 61.05 3kjg n SER 110 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3kjg n GLN 111 N -4.42 0.00 -3.83 4.33 6.02 -1.26 -4.98 117.38 113.24 3kjg n GLN 111 Ca -0.06 0.00 -0.29 0.00 -0.01 0.00 0.00 57.00 56.65 3kjg n GLN 111 Cb 0.56 0.00 -0.12 0.00 1.02 0.00 0.00 30.24 31.69 3kjg n GLN 111 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 3kjg s TYR 113 N -0.74 3.27 0.00 0.00 1.13 -1.26 -4.76 117.35 114.99 3kjg s TYR 113 Ca 0.23 0.18 0.00 0.00 -1.41 0.00 0.00 57.07 56.07 3kjg s TYR 113 Cb -0.12 -1.72 0.00 0.00 -1.10 0.00 0.00 41.96 39.02 3kjg s TYR 113 CO -0.10 0.54 0.00 0.00 -2.51 0.00 0.00 175.55 173.48 3kjg h ARG 115 N 0.04 -0.39 -0.71 0.00 3.08 -1.99 -1.73 114.38 112.67 3kjg h ARG 115 Ca 0.00 0.03 0.10 0.00 0.07 0.00 0.00 59.98 60.18 3kjg h ARG 115 Cb 0.00 0.09 -0.05 0.00 0.08 0.00 0.00 29.97 30.09 3kjg h ARG 115 CO 0.00 -0.26 0.47 1.05 -1.07 0.00 0.00 179.97 180.16 3kjg h GLU 116 N -0.41 0.54 -0.64 0.04 9.09 -1.91 -1.32 114.58 119.97 3kjg h GLU 116 Ca 0.00 -0.03 -0.07 0.00 0.05 0.00 0.00 59.36 59.31 3kjg h GLU 116 Cb 0.42 -0.12 -0.03 0.00 -1.65 0.00 0.00 28.75 27.37 3kjg h GLU 116 CO -0.18 0.36 0.15 -0.91 0.05 0.00 0.00 179.01 178.47 3kjg h ASN 117 N 0.56 0.98 0.47 3.06 2.35 -1.88 -0.16 115.58 120.97 3kjg h ASN 117 Ca 0.33 -0.24 -0.03 0.00 -0.55 0.00 0.00 56.30 55.81 3kjg h ASN 117 Cb 0.54 -0.26 -0.00 0.00 0.05 0.00 0.00 38.32 38.65 3kjg h ASN 117 CO -0.11 0.97 -0.15 0.77 -1.65 0.00 0.00 177.43 177.25 3kjg h SER 118 N 0.95 0.00 0.26 5.81 4.64 -0.35 0.34 113.55 125.20 3kjg h SER 118 Ca 0.20 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.51 3kjg h SER 118 Cb 0.38 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.47 3kjg h SER 118 CO 0.00 0.15 -0.13 0.15 -0.87 0.00 0.00 176.83 176.14 3kjg h PHE 119 N 0.00 -0.32 -0.82 4.77 3.57 -0.55 -1.55 116.94 122.03 3kjg h PHE 119 Ca -0.00 -0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.50 3kjg h PHE 119 Cb 0.43 0.11 -0.04 0.00 2.79 0.00 0.00 35.95 39.24 3kjg h PHE 119 CO 0.00 0.04 0.54 -0.07 -2.23 0.00 0.00 178.31 176.59 3kjg h LEU 120 N -0.85 0.94 -0.71 0.59 3.38 -0.86 -1.79 115.31 116.01 3kjg h LEU 120 Ca -0.04 -0.03 0.06 0.00 0.09 0.00 0.00 57.88 57.97 3kjg h LEU 120 Cb 0.51 -0.24 -0.06 0.00 0.09 0.00 0.00 40.66 40.97 3kjg h LEU 120 CO 0.06 0.69 0.40 1.23 0.09 0.00 0.00 178.44 180.91 3kjg h GLY 121 N 1.11 1.06 1.01 0.83 0.00 -0.96 0.89 103.07 107.01 3kjg h GLY 121 Ca 0.30 -0.28 -0.02 0.00 0.00 0.00 0.00 47.33 47.33 3kjg h GLY 121 CO -0.06 0.16 0.37 1.76 0.00 0.00 0.00 176.54 178.77 3kjg h SER 122 N 0.73 0.92 0.43 0.19 0.02 -0.58 0.11 113.55 115.37 3kjg h SER 122 Ca 0.32 -0.12 -0.02 0.00 -0.84 0.00 0.00 61.79 61.14 3kjg h SER 122 Cb 0.21 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.52 3kjg h SER 122 CO -0.19 0.78 -0.21 0.58 -1.14 0.00 0.00 176.83 176.65 3kjg h VAL 123 N 1.00 0.57 -0.27 2.27 2.07 -0.47 0.98 116.25 122.40 3kjg h VAL 123 Ca 0.25 -0.21 0.06 0.00 0.82 0.00 0.00 66.70 67.62 3kjg h VAL 123 Cb 0.08 0.67 -0.05 0.00 -1.52 0.00 0.00 31.29 30.46 3kjg h VAL 123 CO -0.04 0.04 -0.09 0.58 0.02 0.00 0.00 177.57 178.08 3kjg h VAL 124 N -0.70 0.68 -0.89 2.57 2.07 -0.71 0.99 116.25 120.27 3kjg h VAL 124 Ca -0.06 0.00 0.02 0.00 0.82 0.00 0.00 66.70 67.48 3kjg h VAL 124 Cb 0.51 0.68 -0.05 0.00 -1.52 0.00 0.00 31.29 30.92 3kjg h VAL 124 CO 0.10 0.00 0.59 -1.28 0.02 0.00 0.00 177.57 176.99 3kjg h SER 125 N -0.03 1.00 -0.32 0.57 0.87 -0.70 -1.13 113.55 113.81 3kjg h SER 125 Ca 0.13 -0.02 -0.17 0.00 -1.23 0.00 0.00 61.79 60.51 3kjg h SER 125 Cb 0.24 -0.24 -0.00 0.00 -0.44 0.00 0.00 62.40 61.95 3kjg h SER 125 CO -0.29 0.71 -0.44 0.00 -0.53 0.00 0.00 176.83 176.28 3kjg h ALA 126 N 1.46 0.57 -0.74 6.23 0.00 -0.15 0.28 119.26 126.91 3kjg h ALA 126 Ca 0.33 -0.47 -0.01 0.00 0.00 0.00 0.00 54.91 54.76 3kjg h ALA 126 Cb -0.10 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 17.55 3kjg h ALA 126 CO -0.08 0.68 0.42 -0.07 0.00 0.00 0.00 179.25 180.20 3kjg h LEU 127 N 0.71 0.91 0.15 0.00 3.38 -0.07 0.16 115.31 120.55 3kjg h LEU 127 Ca 0.05 -0.08 -0.35 0.00 0.09 0.00 0.00 57.88 57.58 3kjg h LEU 127 Cb 1.03 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 41.54 3kjg h LEU 127 CO 0.10 0.73 -1.82 -0.26 0.09 0.00 0.00 178.44 177.28 3kjg h PHE 128 N 1.02 0.59 0.00 1.13 0.04 -1.21 -3.34 116.94 115.17 3kjg h PHE 128 Ca 0.26 -0.43 -0.20 0.00 2.80 0.00 0.00 57.97 60.39 3kjg h PHE 128 Cb 0.01 -0.02 -0.03 0.00 2.20 0.00 0.00 35.95 38.11 3kjg h PHE 128 CO -0.00 1.67 -1.34 1.28 -0.60 0.00 0.00 178.31 179.32 3kjg n LEU 129 N -3.52 1.88 0.01 1.54 4.77 0.08 -4.66 117.00 117.09 3kjg n LEU 129 Ca -0.26 0.45 -0.18 0.00 -0.03 0.00 0.00 56.01 55.98 3kjg n LEU 129 Cb 1.06 -0.89 -0.08 0.00 -2.33 0.00 0.00 43.42 41.18 3kjg n LEU 129 CO 0.48 0.11 0.19 0.44 -1.33 0.00 0.00 177.39 177.28 3kjg h ASP 130 N -1.00 0.92 -4.18 -1.43 3.32 -1.38 -3.46 116.42 109.21 3kjg h ASP 130 Ca -0.31 -0.66 -0.47 0.00 0.02 0.00 0.00 57.03 55.60 3kjg h ASP 130 Cb 1.15 -0.28 0.02 0.00 0.22 0.00 0.00 39.33 40.45 3kjg h ASP 130 CO -0.19 1.46 0.37 -0.54 -1.72 0.00 0.00 179.24 178.63 3kjg s LYS 131 N -3.56 3.84 -0.07 3.56 -0.14 0.49 -5.00 119.74 118.86 3kjg s LYS 131 Ca -0.10 1.02 0.11 0.00 -1.36 0.00 0.00 55.97 55.64 3kjg s LYS 131 Cb 0.08 -2.12 -0.16 0.00 -1.68 0.00 0.00 37.83 33.95 3kjg s LYS 131 CO 0.91 -0.37 0.14 0.36 -0.76 0.00 0.00 175.35 175.64 3kjg n LYS 132 N -1.61 1.33 -2.39 1.68 0.00 -1.26 -4.78 118.16 111.13 3kjg n LYS 132 Ca 0.07 -0.05 -0.36 0.00 -0.00 0.00 0.00 58.31 57.96 3kjg n LYS 132 Cb 0.54 -1.29 -0.02 0.00 -0.00 0.00 0.00 35.03 34.26 3kjg n LYS 132 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.40 175.57 3kjg s GLU 133 N -2.54 3.84 0.26 -1.58 1.03 -1.26 -4.44 118.70 114.01 3kjg s GLU 133 Ca -0.05 1.60 -0.27 0.00 0.03 0.00 0.00 54.97 56.29 3kjg s GLU 133 Cb 0.05 -2.34 -0.16 0.00 -0.80 0.00 0.00 34.13 30.88 3kjg s GLU 133 CO 0.48 -0.44 0.53 0.00 -1.33 0.00 0.00 175.26 174.50 3kjg n ALA 134 N -0.54 -2.40 -2.90 -0.84 0.00 -1.25 -4.69 120.51 107.88 3kjg n ALA 134 Ca 0.07 0.36 -0.16 0.00 0.00 0.00 0.00 53.44 53.72 3kjg n ALA 134 Cb 0.50 -1.66 -0.15 0.00 0.00 0.00 0.00 19.45 18.14 3kjg n ALA 134 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kjg s VAL 135 N -1.14 0.40 -0.21 0.00 1.01 0.15 -1.59 120.40 119.02 3kjg s VAL 135 Ca 0.62 -0.19 -0.04 0.00 0.00 0.00 0.00 61.98 62.38 3kjg s VAL 135 Cb -0.83 -0.35 0.07 0.00 0.00 0.00 0.00 36.38 35.27 3kjg s VAL 135 CO 0.58 0.12 0.07 0.54 0.00 0.00 0.00 175.10 176.42 3kjg s VAL 136 N 0.04 0.24 -0.11 2.92 0.11 -0.44 0.18 120.40 123.34 3kjg s VAL 136 Ca -0.00 -0.50 0.00 0.00 -2.93 0.00 0.00 61.98 58.56 3kjg s VAL 136 Cb -0.04 -0.90 -0.02 0.00 -1.53 0.00 0.00 36.38 33.89 3kjg s VAL 136 CO -0.00 -0.34 -0.11 -0.32 -3.33 0.00 0.00 175.10 170.99 3kjg s MET 137 N 1.98 3.13 0.18 1.54 1.75 -0.37 -1.63 119.30 125.89 3kjg s MET 137 Ca 0.02 -0.65 0.05 0.00 -1.25 0.00 0.00 55.69 53.86 3kjg s MET 137 Cb -0.17 -2.60 -0.04 0.00 2.84 0.00 0.00 34.83 34.87 3kjg s MET 137 CO -0.14 0.37 0.19 0.16 -0.65 0.00 0.00 175.02 174.96 3kjg s ASP 138 N -0.05 5.72 0.11 1.11 3.84 -0.95 -0.39 116.67 126.06 3kjg s ASP 138 Ca -0.02 -0.08 -0.26 0.00 -0.00 0.00 0.00 52.55 52.19 3kjg s ASP 138 Cb -0.14 -1.55 0.07 0.00 -1.38 0.00 0.00 42.92 39.93 3kjg s ASP 138 CO 0.04 0.04 0.86 0.00 -0.00 0.00 0.00 175.17 176.11 3kjg s MET 139 N -3.33 1.14 0.00 2.11 0.23 0.57 -2.02 119.30 118.01 3kjg s MET 139 Ca 0.32 -0.55 0.00 0.00 -1.03 0.00 0.00 55.69 54.43 3kjg s MET 139 Cb -0.10 0.44 0.00 0.00 -1.53 0.00 0.00 34.83 33.65 3kjg s MET 139 CO 0.25 -0.51 0.00 0.41 -2.03 0.00 0.00 175.02 173.14 3kjg n GLY 140 N -0.38 -2.47 0.27 3.16 0.00 -1.26 -2.80 105.19 101.71 3kjg n GLY 140 Ca -0.08 -1.44 0.16 0.00 0.00 0.00 0.00 46.02 44.66 3kjg n GLY 140 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kjg h ALA 141 N -2.00 1.01 0.00 4.61 0.00 -1.92 -2.70 119.26 118.26 3kjg h ALA 141 Ca 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.87 3kjg h ALA 141 Cb 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 17.78 3kjg h ALA 141 CO 0.00 0.05 -0.01 0.41 0.00 0.00 0.00 179.25 179.70 3kjg n GLY 142 N 0.08 -1.52 3.66 0.00 0.00 -1.26 -4.66 105.19 101.48 3kjg n GLY 142 Ca 0.01 -0.10 -0.27 0.00 0.00 0.00 0.00 46.02 45.66 3kjg n GLY 142 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 3kjg n ILE 143 N -1.58 0.00 -0.02 -0.61 -5.35 -1.02 -4.77 119.36 106.02 3kjg n ILE 143 Ca 0.07 0.00 0.22 0.00 -0.27 0.00 0.00 62.75 62.77 3kjg n ILE 143 Cb 0.35 -0.31 0.72 0.00 -1.74 0.00 0.00 39.64 38.65 3kjg n ILE 143 CO 0.00 0.00 0.00 -0.33 -1.76 0.00 0.00 176.55 174.46 3kjg h GLU 144 N -0.55 0.00 0.00 6.28 3.07 -1.90 -1.96 114.58 119.52 3kjg h GLU 144 Ca -0.38 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.48 3kjg h GLU 144 Cb 1.14 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.05 3kjg h GLU 144 CO 0.57 0.00 0.00 0.45 -1.40 0.00 0.00 179.01 178.63 3kjg h HIS 145 N 0.00 0.00 -3.29 4.33 3.86 -1.95 -3.44 115.15 114.66 3kjg h HIS 145 Ca 0.28 0.00 -0.51 0.00 -1.16 0.00 0.00 60.37 58.98 3kjg h HIS 145 Cb 1.20 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 29.66 3kjg h HIS 145 CO 0.00 0.00 -0.09 -0.51 0.86 0.00 0.00 177.93 178.19 3kjg s LEU 146 N -5.73 4.01 0.18 2.43 1.43 -0.74 -4.96 118.68 115.30 3kjg s LEU 146 Ca 0.01 0.79 0.00 0.00 -1.03 0.00 0.00 54.13 53.91 3kjg s LEU 146 Cb 0.09 -3.62 -0.04 0.00 0.03 0.00 0.00 46.19 42.65 3kjg s LEU 146 CO 0.49 -0.24 0.06 0.42 0.23 0.00 0.00 176.35 177.30 3kjg s THR 147 N -2.15 0.38 0.48 5.49 -4.23 -1.26 -4.98 115.64 109.37 3kjg s THR 147 Ca 0.45 -1.97 0.13 0.00 -1.18 0.00 0.00 61.69 59.12 3kjg s THR 147 Cb -0.11 -2.26 0.28 0.00 1.34 0.00 0.00 72.50 71.75 3kjg s THR 147 CO 0.30 -0.30 2.10 0.03 -0.54 0.00 0.00 174.62 176.22 3kjg h ARG 148 N 2.67 0.22 -0.19 3.99 3.08 -1.97 0.62 114.38 122.79 3kjg h ARG 148 Ca -0.36 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 59.66 3kjg h ARG 148 Cb 1.22 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 31.21 3kjg h ARG 148 CO 0.60 0.15 0.09 0.78 -1.07 0.00 0.00 179.97 180.51 3kjg h GLY 149 N 0.23 0.29 1.62 0.04 0.00 -1.95 -3.16 103.07 100.14 3kjg h GLY 149 Ca 0.08 -0.15 -0.26 0.00 0.00 0.00 0.00 47.33 47.00 3kjg h GLY 149 CO -0.02 0.14 -1.26 -0.91 0.00 0.00 0.00 176.54 174.50 3kjg h THR 150 N 0.17 1.45 -1.02 4.70 1.35 -1.75 -3.33 112.91 114.47 3kjg h THR 150 Ca 0.06 -3.10 0.26 0.00 -0.55 0.00 0.00 66.41 63.08 3kjg h THR 150 Cb 0.14 2.83 -0.12 0.00 -1.73 0.00 0.00 68.15 69.27 3kjg h THR 150 CO -0.01 0.87 0.62 0.00 -0.25 0.00 0.00 175.52 176.76 3kjg h ALA 151 N 0.74 1.95 0.00 6.62 0.00 0.23 0.60 119.26 129.39 3kjg h ALA 151 Ca -0.13 0.11 -0.00 0.00 0.00 0.00 0.00 54.91 54.89 3kjg h ALA 151 Cb 1.92 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.74 3kjg h ALA 151 CO 0.16 -0.42 -0.02 -0.22 0.00 0.00 0.00 179.25 178.75 3kjg h LYS 152 N 0.50 0.00 -0.01 0.00 3.64 -1.66 -1.88 116.57 117.16 3kjg h LYS 152 Ca 0.64 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 60.02 3kjg h LYS 152 Cb 1.37 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.19 3kjg h LYS 152 CO -0.44 0.02 -0.55 0.00 -2.27 0.00 0.00 179.45 176.21 3kjg n ALA 153 N -2.19 3.74 -2.60 5.00 0.00 0.21 -4.87 120.51 119.79 3kjg n ALA 153 Ca -0.02 -0.56 -0.43 0.00 0.00 0.00 0.00 53.44 52.42 3kjg n ALA 153 Cb 0.12 -0.88 -0.02 0.00 0.00 0.00 0.00 19.45 18.66 3kjg n ALA 153 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.50 177.58 3kjg s VAL 154 N -2.64 4.33 0.34 0.00 1.01 -0.71 -4.65 120.40 118.08 3kjg s VAL 154 Ca 0.17 1.26 0.05 0.00 0.00 0.00 0.00 61.98 63.46 3kjg s VAL 154 Cb 0.18 -4.53 0.16 0.00 0.00 0.00 0.00 36.38 32.19 3kjg s VAL 154 CO 0.64 -0.85 1.88 0.44 0.00 0.00 0.00 175.10 177.21 3kjg h ASP 155 N 8.93 0.48 -3.41 3.32 3.32 -1.56 -3.42 116.42 124.08 3kjg h ASP 155 Ca -0.23 -0.09 0.01 0.00 0.02 0.00 0.00 57.03 56.75 3kjg h ASP 155 Cb 1.06 -0.12 -0.23 0.00 0.22 0.00 0.00 39.33 40.26 3kjg h ASP 155 CO 1.09 0.55 0.18 -0.32 -1.72 0.00 0.00 179.24 179.02 3kjg s MET 156 N -4.96 0.69 -0.27 3.56 1.75 -1.22 -4.36 119.30 114.50 3kjg s MET 156 Ca -0.07 0.96 -0.09 0.00 -1.25 0.00 0.00 55.69 55.23 3kjg s MET 156 Cb 0.15 0.27 -0.04 0.00 2.84 0.00 0.00 34.83 38.05 3kjg s MET 156 CO 0.76 -0.11 0.14 1.41 -0.65 0.00 0.00 175.02 176.57 3kjg s MET 157 N 0.82 3.81 -0.35 4.11 1.75 0.64 -2.00 119.30 128.07 3kjg s MET 157 Ca -0.03 -0.40 -0.10 0.00 -1.25 0.00 0.00 55.69 53.91 3kjg s MET 157 Cb -0.05 -3.51 0.02 0.00 2.84 0.00 0.00 34.83 34.13 3kjg s MET 157 CO -0.08 -0.19 0.18 0.42 -0.65 0.00 0.00 175.02 174.70 3kjg s ILE 158 N 1.69 4.50 -0.32 10.11 1.01 0.29 -1.16 121.20 137.32 3kjg s ILE 158 Ca 0.07 -0.77 -0.20 0.00 0.00 0.00 0.00 60.65 59.74 3kjg s ILE 158 Cb -0.16 -3.46 -0.01 0.00 0.01 0.00 0.00 42.46 38.85 3kjg s ILE 158 CO 0.08 -0.15 0.62 0.00 0.00 0.00 0.00 174.94 175.49 3kjg s ALA 159 N 1.55 3.51 -0.28 9.38 0.00 0.47 -1.01 121.76 135.39 3kjg s ALA 159 Ca 0.02 -0.72 -0.17 0.00 0.00 0.00 0.00 51.96 51.10 3kjg s ALA 159 Cb -0.19 -3.10 -0.03 0.00 0.00 0.00 0.00 23.12 19.80 3kjg s ALA 159 CO 0.06 -1.14 0.47 0.08 0.00 0.00 0.00 175.76 175.23 3kjg s VAL 160 N 2.61 5.10 0.24 0.00 1.01 0.40 -1.62 120.40 128.13 3kjg s VAL 160 Ca 0.24 0.68 0.04 0.00 0.00 0.00 0.00 61.98 62.95 3kjg s VAL 160 Cb -0.15 -3.81 -0.05 0.00 0.00 0.00 0.00 36.38 32.37 3kjg s VAL 160 CO 0.13 0.06 -0.03 0.27 0.00 0.00 0.00 175.10 175.53 3kjg s ILE 161 N 2.24 1.22 0.19 2.22 -4.36 -0.65 -4.49 121.20 117.57 3kjg s ILE 161 Ca 0.19 -2.06 0.05 0.00 -0.26 0.00 0.00 60.65 58.57 3kjg s ILE 161 Cb -0.16 -2.34 -0.04 0.00 1.25 0.00 0.00 42.46 41.18 3kjg s ILE 161 CO 0.10 -0.35 0.17 -1.61 0.24 0.00 0.00 174.94 173.49 3kjg s GLU 162 N -3.81 2.96 -0.94 0.37 2.02 -1.26 -0.43 118.70 117.60 3kjg s GLU 162 Ca 0.28 -0.90 -0.21 0.00 0.02 0.00 0.00 54.97 54.17 3kjg s GLU 162 Cb 0.05 -2.65 -0.11 0.00 0.10 0.00 0.00 34.13 31.51 3kjg s GLU 162 CO 0.09 0.46 1.98 -0.35 0.02 0.00 0.00 175.26 177.46 3kjg n PRO 163 N -0.62 1.80 -3.54 0.39 -0.04 -1.26 -4.13 135.00 127.60 3kjg n PRO 163 Ca -0.08 -2.06 -0.15 0.00 -0.04 0.00 0.00 63.50 61.17 3kjg n PRO 163 Cb 0.56 -3.06 -0.05 0.00 -0.04 0.00 0.00 33.50 30.91 3kjg n PRO 163 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3kjg s ASN 164 N 4.75 -0.53 0.13 3.54 2.20 -1.26 -4.87 114.94 118.91 3kjg s ASN 164 Ca 0.56 0.33 -0.33 0.00 -0.94 0.00 0.00 52.86 52.48 3kjg s ASN 164 Cb 0.13 0.52 -0.11 0.00 -2.00 0.00 0.00 41.25 39.79 3kjg s ASN 164 CO 0.08 -0.71 1.55 -0.07 -2.94 0.00 0.00 177.10 175.01 3kjg h LEU 165 N 2.77 -1.85 -0.21 3.54 4.07 -1.98 0.20 115.31 121.85 3kjg h LEU 165 Ca -0.30 0.24 0.03 0.00 0.08 0.00 0.00 57.88 57.93 3kjg h LEU 165 Cb 1.20 0.75 -0.04 0.00 1.08 0.00 0.00 40.66 43.65 3kjg h LEU 165 CO 0.40 -0.41 -0.29 0.78 -1.08 0.00 0.00 178.44 177.83 3kjg h ASN 166 N -0.42 -0.98 -0.95 -0.43 2.35 -1.98 0.15 115.58 113.32 3kjg h ASN 166 Ca 0.07 0.13 0.13 0.00 -0.55 0.00 0.00 56.30 56.08 3kjg h ASN 166 Cb 0.60 0.40 -0.09 0.00 0.05 0.00 0.00 38.32 39.29 3kjg h ASN 166 CO -0.58 -0.22 0.58 -1.28 -1.65 0.00 0.00 177.43 174.28 3kjg h SER 167 N -0.22 0.81 -0.46 5.81 0.87 -1.78 0.17 113.55 118.75 3kjg h SER 167 Ca 0.04 0.06 -0.03 0.00 -1.23 0.00 0.00 61.79 60.63 3kjg h SER 167 Cb 0.32 -0.10 -0.02 0.00 -0.44 0.00 0.00 62.40 62.15 3kjg h SER 167 CO -0.31 0.41 0.19 0.40 -0.53 0.00 0.00 176.83 177.00 3kjg h ILE 168 N 0.88 1.19 -0.33 2.23 2.04 0.28 -0.22 117.51 123.58 3kjg h ILE 168 Ca 0.48 -0.62 -0.05 0.00 1.00 0.00 0.00 64.86 65.68 3kjg h ILE 168 Cb 0.53 0.60 -0.01 0.00 -0.74 0.00 0.00 36.82 37.20 3kjg h ILE 168 CO -0.29 0.24 0.03 0.50 0.00 0.00 0.00 178.15 178.63 3kjg h LYS 169 N 0.73 0.57 -0.90 2.37 3.64 0.21 -1.32 116.57 121.86 3kjg h LYS 169 Ca 0.17 -0.17 0.04 0.00 -1.27 0.00 0.00 60.65 59.43 3kjg h LYS 169 Cb 0.17 -0.06 -0.06 0.00 -0.41 0.00 0.00 32.23 31.87 3kjg h LYS 169 CO -0.01 0.67 0.58 1.15 -2.27 0.00 0.00 179.45 179.57 3kjg h THR 170 N 0.38 1.12 -0.45 1.00 2.02 -0.51 0.32 112.91 116.81 3kjg h THR 170 Ca 0.10 -0.38 0.02 0.00 0.77 0.00 0.00 66.41 66.92 3kjg h THR 170 Cb 0.40 -0.08 -0.03 0.00 -1.74 0.00 0.00 68.15 66.69 3kjg h THR 170 CO 0.01 0.20 0.26 1.23 0.37 0.00 0.00 175.52 177.59 3kjg h GLY 171 N 1.11 0.62 1.28 2.16 0.00 -0.62 0.23 103.07 107.86 3kjg h GLY 171 Ca 0.37 -0.20 -0.04 0.00 0.00 0.00 0.00 47.33 47.47 3kjg h GLY 171 CO -0.13 0.17 0.24 1.41 0.00 0.00 0.00 176.54 178.23 3kjg h LEU 172 N 0.53 0.84 0.24 3.11 3.38 -0.02 -0.32 115.31 123.07 3kjg h LEU 172 Ca 0.18 -0.12 0.00 0.00 0.09 0.00 0.00 57.88 58.03 3kjg h LEU 172 Cb 0.02 -0.22 -0.02 0.00 0.09 0.00 0.00 40.66 40.53 3kjg h LEU 172 CO -0.08 0.76 -0.24 0.78 0.09 0.00 0.00 178.44 179.74 3kjg h ASN 173 N 0.90 -0.65 -1.00 -0.43 4.21 0.73 -0.93 115.58 118.41 3kjg h ASN 173 Ca 0.21 0.06 0.14 0.00 1.21 0.00 0.00 56.30 57.92 3kjg h ASN 173 Cb 0.19 0.22 -0.09 0.00 -1.12 0.00 0.00 38.32 37.52 3kjg h ASN 173 CO -0.02 -0.36 0.62 0.40 -1.29 0.00 0.00 177.43 176.79 3kjg h ILE 174 N -0.52 0.86 -0.68 2.81 2.04 -0.48 0.61 117.51 122.15 3kjg h ILE 174 Ca -0.00 -0.32 -0.03 0.00 1.00 0.00 0.00 64.86 65.50 3kjg h ILE 174 Cb 0.48 -0.15 -0.03 0.00 -0.74 0.00 0.00 36.82 36.38 3kjg h ILE 174 CO -0.05 0.17 0.29 -0.08 0.00 0.00 0.00 178.15 178.48 3kjg h GLU 175 N 0.93 0.98 0.58 2.37 4.81 -0.33 -0.53 114.58 123.39 3kjg h GLU 175 Ca 0.52 -0.15 -0.03 0.00 -0.13 0.00 0.00 59.36 59.57 3kjg h GLU 175 Cb 0.60 -0.17 0.01 0.00 0.63 0.00 0.00 28.75 29.81 3kjg h GLU 175 CO -0.30 0.78 -0.28 -0.22 -0.73 0.00 0.00 179.01 178.27 3kjg h LYS 176 N 0.97 -0.75 -0.40 1.92 1.63 0.40 -1.09 116.57 119.25 3kjg h LYS 176 Ca 0.23 0.05 0.08 0.00 -0.85 0.00 0.00 60.65 60.16 3kjg h LYS 176 Cb 0.15 0.17 -0.09 0.00 -0.60 0.00 0.00 32.23 31.86 3kjg h LYS 176 CO -0.02 -0.50 -0.34 -0.07 -3.45 0.00 0.00 179.45 175.06 3kjg h LEU 177 N -0.96 -1.14 -0.67 5.20 3.38 -1.15 0.32 115.31 120.28 3kjg h LEU 177 Ca -0.08 0.20 0.11 0.00 0.09 0.00 0.00 57.88 58.20 3kjg h LEU 177 Cb 0.60 0.53 -0.08 0.00 0.09 0.00 0.00 40.66 41.79 3kjg h LEU 177 CO 0.13 -0.33 0.26 0.00 0.09 0.00 0.00 178.44 178.59 3kjg h ALA 178 N 0.70 0.90 0.73 1.53 0.00 -1.15 -0.22 119.26 121.75 3kjg h ALA 178 Ca 0.17 0.09 -0.04 0.00 0.00 0.00 0.00 54.91 55.14 3kjg h ALA 178 Cb 0.55 0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.41 3kjg h ALA 178 CO -0.54 -0.18 -0.35 0.78 0.00 0.00 0.00 179.25 178.95 3kjg h GLY 179 N 0.44 -1.02 -0.27 0.00 0.00 0.42 -1.61 103.07 101.03 3kjg h GLY 179 Ca 0.35 0.38 0.28 0.00 0.00 0.00 0.00 47.33 48.34 3kjg h GLY 179 CO -0.34 -0.37 0.63 -0.55 0.00 0.00 0.00 176.54 175.91 3kjg h ASP 180 N -1.08 0.55 0.97 0.19 3.45 -0.14 0.61 116.42 120.97 3kjg h ASP 180 Ca -0.10 0.13 -0.01 0.00 0.43 0.00 0.00 57.03 57.48 3kjg h ASP 180 Cb 0.77 0.05 -0.00 0.00 -0.56 0.00 0.00 39.33 39.59 3kjg h ASP 180 CO 0.16 0.04 -0.04 0.25 -1.57 0.00 0.00 179.24 178.09 3kjg h LEU 181 N 0.45 0.00 0.00 1.55 5.85 -0.72 -3.47 115.31 118.97 3kjg h LEU 181 Ca 0.66 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.38 3kjg h LEU 181 Cb 1.48 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.51 3kjg h LEU 181 CO -0.44 0.04 0.00 0.61 -0.34 0.00 0.00 178.44 178.30 3kjg n GLY 182 N 0.00 1.11 3.69 3.75 0.00 0.21 -4.26 105.19 109.70 3kjg n GLY 182 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 3kjg n GLY 182 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kjg s ILE 183 N -2.00 4.75 0.04 -0.61 1.01 -0.66 -4.43 121.20 119.31 3kjg s ILE 183 Ca 0.00 2.00 -0.18 0.00 0.00 0.00 0.00 60.65 62.47 3kjg s ILE 183 Cb 0.00 -4.29 -0.19 0.00 0.01 0.00 0.00 42.46 38.00 3kjg s ILE 183 CO 0.00 0.05 1.21 0.11 0.00 0.00 0.00 174.94 176.31 3kjg h LYS 184 N 7.04 0.52 -5.01 2.79 1.79 -1.84 -3.39 116.57 118.46 3kjg h LYS 184 Ca -0.34 -0.44 -0.65 0.00 -2.18 0.00 0.00 60.65 57.03 3kjg h LYS 184 Cb 1.17 0.10 -0.26 0.00 -1.58 0.00 0.00 32.23 31.65 3kjg h LYS 184 CO 0.83 1.07 -0.70 0.15 -1.08 0.00 0.00 179.45 179.72 3kjg s LYS 185 N -3.61 3.46 -0.21 3.15 1.02 -1.26 -5.07 119.74 117.22 3kjg s LYS 185 Ca -0.13 -0.58 0.01 0.00 0.02 0.00 0.00 55.97 55.29 3kjg s LYS 185 Cb 0.05 -3.07 0.04 0.00 -0.52 0.00 0.00 37.83 34.34 3kjg s LYS 185 CO 0.83 -0.16 -0.12 0.08 -0.92 0.00 0.00 175.35 175.07 3kjg s VAL 186 N 1.42 1.79 0.26 3.17 1.01 -1.26 -0.26 120.40 126.53 3kjg s VAL 186 Ca 0.05 -1.12 0.12 0.00 0.00 0.00 0.00 61.98 61.03 3kjg s VAL 186 Cb -0.14 -1.84 -0.05 0.00 0.00 0.00 0.00 36.38 34.34 3kjg s VAL 186 CO -0.01 0.18 -0.21 -0.13 0.00 0.00 0.00 175.10 174.93 3kjg s ARG 187 N 1.33 1.65 0.12 2.72 1.81 -0.31 -4.92 118.95 121.34 3kjg s ARG 187 Ca -0.02 -1.70 0.06 0.00 -1.72 0.00 0.00 55.73 52.35 3kjg s ARG 187 Cb -0.17 -1.80 -0.04 0.00 -0.45 0.00 0.00 34.95 32.50 3kjg s ARG 187 CO -0.08 0.35 -0.02 0.71 -0.68 0.00 0.00 175.30 175.57 3kjg s TYR 188 N -2.29 2.88 -0.19 -0.53 2.02 0.52 -0.39 117.35 119.37 3kjg s TYR 188 Ca 0.28 -0.09 -0.03 0.00 -0.37 0.00 0.00 57.07 56.86 3kjg s TYR 188 Cb -0.06 -1.46 0.06 0.00 -0.40 0.00 0.00 41.96 40.10 3kjg s TYR 188 CO 0.14 0.48 0.03 0.08 -1.57 0.00 0.00 175.55 174.71 3kjg s VAL 189 N -1.42 0.56 -0.26 0.71 1.01 -0.64 -0.41 120.40 119.94 3kjg s VAL 189 Ca 0.25 -0.57 -0.23 0.00 0.00 0.00 0.00 61.98 61.43 3kjg s VAL 189 Cb -0.11 -1.05 -0.01 0.00 0.00 0.00 0.00 36.38 35.21 3kjg s VAL 189 CO 0.17 -0.20 0.76 -0.63 0.00 0.00 0.00 175.10 175.21 3kjg s ILE 190 N 1.84 4.88 0.26 2.22 1.09 -0.85 -1.63 121.20 129.01 3kjg s ILE 190 Ca -0.01 1.37 0.09 0.00 -1.10 0.00 0.00 60.65 61.00 3kjg s ILE 190 Cb -0.17 -4.06 -0.04 0.00 -1.06 0.00 0.00 42.46 37.13 3kjg s ILE 190 CO -0.08 -0.07 0.07 0.21 -0.10 0.00 0.00 174.94 174.97 3kjg s ASN 191 N 1.42 4.89 -1.36 3.58 2.47 0.42 -0.34 114.94 126.02 3kjg s ASN 191 Ca 0.32 -0.51 -0.08 0.00 0.42 0.00 0.00 52.86 53.00 3kjg s ASN 191 Cb -0.15 -1.03 0.02 0.00 -1.45 0.00 0.00 41.25 38.63 3kjg s ASN 191 CO 0.08 -0.02 1.13 0.29 -3.72 0.00 0.00 177.10 174.86 3kjg n LYS 192 N -1.00 -7.44 -2.83 0.43 5.02 0.12 -4.32 118.16 108.13 3kjg n LYS 192 Ca -0.07 0.80 -0.41 0.00 -2.02 0.00 0.00 58.31 56.61 3kjg n LYS 192 Cb 0.59 -5.82 -0.04 0.00 -0.02 0.00 0.00 35.03 29.74 3kjg n LYS 192 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 3kjg s VAL 193 N -3.33 4.77 -0.03 -0.18 -7.23 -0.99 -4.47 120.40 108.95 3kjg s VAL 193 Ca 0.52 1.87 0.12 0.00 -1.81 0.00 0.00 61.98 62.67 3kjg s VAL 193 Cb -0.23 -4.23 -0.19 0.00 0.56 0.00 0.00 36.38 32.29 3kjg s VAL 193 CO 0.75 0.26 0.24 0.54 -0.31 0.00 0.00 175.10 176.58 3kjg n ARG 194 N 3.35 0.59 -4.10 4.82 1.74 -1.26 -1.53 116.66 120.26 3kjg n ARG 194 Ca 0.02 -0.10 -0.11 0.00 -0.77 0.00 0.00 57.85 56.89 3kjg n ARG 194 Cb 0.50 -1.29 -0.07 0.00 -1.02 0.00 0.00 32.46 30.58 3kjg n ARG 194 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 3kjg s ASN 195 N -3.54 0.10 0.37 0.55 2.20 -1.26 -4.98 114.94 108.37 3kjg s ASN 195 Ca -0.05 -1.18 0.17 0.00 -0.94 0.00 0.00 52.86 50.86 3kjg s ASN 195 Cb 0.07 0.49 0.72 0.00 -2.00 0.00 0.00 41.25 40.54 3kjg s ASN 195 CO 0.51 -1.01 1.77 0.40 -2.94 0.00 0.00 177.10 175.83 3kjg h ILE 196 N 2.42 1.01 -0.15 0.54 2.04 -2.00 -2.98 117.51 118.39 3kjg h ILE 196 Ca -0.31 -1.46 0.01 0.00 1.00 0.00 0.00 64.86 64.10 3kjg h ILE 196 Cb 1.25 1.85 -0.01 0.00 -0.74 0.00 0.00 36.82 39.17 3kjg h ILE 196 CO 0.44 0.38 0.08 0.50 0.00 0.00 0.00 178.15 179.55 3kjg h LYS 197 N 0.00 0.17 -0.59 2.37 3.64 -2.00 -1.74 116.57 118.43 3kjg h LYS 197 Ca -0.00 -0.01 0.08 0.00 -1.27 0.00 0.00 60.65 59.45 3kjg h LYS 197 Cb 0.82 -0.04 -0.07 0.00 -0.41 0.00 0.00 32.23 32.53 3kjg h LYS 197 CO 0.05 0.11 0.23 0.93 -2.27 0.00 0.00 179.45 178.51 3kjg h GLU 198 N 0.18 0.41 -0.63 1.90 5.08 -1.86 -0.30 114.58 119.36 3kjg h GLU 198 Ca 0.06 -0.02 0.04 0.00 -1.00 0.00 0.00 59.36 58.43 3kjg h GLU 198 Cb -0.00 -0.09 -0.04 0.00 0.50 0.00 0.00 28.75 29.12 3kjg h GLU 198 CO -0.03 0.27 0.42 0.93 -1.00 0.00 0.00 179.01 179.60 3kjg h GLU 199 N 0.43 0.69 -0.21 2.33 5.08 -1.35 -1.25 114.58 120.29 3kjg h GLU 199 Ca 0.29 -0.04 -0.17 0.00 -1.00 0.00 0.00 59.36 58.44 3kjg h GLU 199 Cb 0.33 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.43 3kjg h GLU 199 CO -0.28 0.46 -0.52 0.87 -1.00 0.00 0.00 179.01 178.54 3kjg h LYS 200 N 0.71 0.73 -0.78 2.33 1.57 -0.27 -2.53 116.57 118.34 3kjg h LYS 200 Ca 0.26 -0.50 0.08 0.00 -1.87 0.00 0.00 60.65 58.62 3kjg h LYS 200 Cb 0.13 0.07 -0.07 0.00 0.08 0.00 0.00 32.23 32.45 3kjg h LYS 200 CO -0.07 1.12 0.44 1.25 -0.57 0.00 0.00 179.45 181.62 3kjg h LEU 201 N 0.45 0.64 0.33 2.94 5.85 -0.30 -0.85 115.31 124.36 3kjg h LEU 201 Ca -0.00 0.04 -0.01 0.00 0.84 0.00 0.00 57.88 58.74 3kjg h LEU 201 Cb 1.13 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 42.08 3kjg h LEU 201 CO 0.11 0.39 -0.19 0.40 -0.34 0.00 0.00 178.44 178.81 3kjg h ILE 202 N 0.77 0.60 0.00 4.05 1.08 -1.17 -2.35 117.51 120.49 3kjg h ILE 202 Ca 0.36 0.00 -0.01 0.00 -0.39 0.00 0.00 64.86 64.83 3kjg h ILE 202 Cb 0.29 0.60 -0.00 0.00 -3.07 0.00 0.00 36.82 34.64 3kjg h ILE 202 CO -0.22 0.00 -0.03 0.11 -0.69 0.00 0.00 178.15 177.32 3kjg h LYS 203 N -0.49 0.00 0.00 2.37 1.57 -0.97 0.48 116.57 119.53 3kjg h LYS 203 Ca -0.04 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3kjg h LYS 203 Cb 0.40 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.71 3kjg h LYS 203 CO 0.04 0.03 -0.03 1.17 -0.57 0.00 0.00 179.45 180.10 3kjg n LYS 204 N -3.50 0.20 0.00 3.15 4.81 -0.38 -4.06 118.16 118.38 3kjg n LYS 204 Ca -0.02 0.16 0.00 0.00 -0.87 0.00 0.00 58.31 57.57 3kjg n LYS 204 Cb 0.13 -1.73 0.00 0.00 0.02 0.00 0.00 35.03 33.46 3kjg n LYS 204 CO 0.00 0.00 0.00 0.72 1.17 0.00 0.00 177.40 179.29 3kjg n HIS 205 N -2.07 0.00 -5.26 5.64 8.25 -0.71 -5.04 115.22 116.03 3kjg n HIS 205 Ca 0.06 0.00 -0.32 0.00 -0.26 0.00 0.00 57.72 57.20 3kjg n HIS 205 Cb 0.41 0.00 -0.16 0.00 1.12 0.00 0.00 29.99 31.35 3kjg n HIS 205 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3kjg s LEU 206 N -3.08 2.08 0.68 2.41 1.43 0.08 -5.12 118.68 117.16 3kjg s LEU 206 Ca 0.00 -0.51 -0.15 0.00 -1.03 0.00 0.00 54.13 52.44 3kjg s LEU 206 Cb 0.00 -1.38 0.01 0.00 0.03 0.00 0.00 46.19 44.85 3kjg s LEU 206 CO 0.00 0.24 1.12 -2.16 0.23 0.00 0.00 176.35 175.78 3kjg s PRO 207 N -0.12 2.67 0.16 1.29 0.04 -1.26 -4.49 135.00 133.29 3kjg s PRO 207 Ca -0.05 1.41 -0.12 0.00 0.04 0.00 0.00 61.00 62.28 3kjg s PRO 207 Cb -0.14 -1.93 0.05 0.00 0.04 0.00 0.00 34.50 32.52 3kjg s PRO 207 CO 0.04 -1.36 1.67 0.93 0.04 0.00 0.00 177.00 178.33 3kjg h GLU 208 N -0.12 0.87 0.00 4.56 4.39 -1.96 -2.98 114.58 119.34 3kjg h GLU 208 Ca -0.47 -0.20 0.00 0.00 0.34 0.00 0.00 59.36 59.03 3kjg h GLU 208 Cb 1.25 -0.12 0.00 0.00 -0.10 0.00 0.00 28.75 29.78 3kjg h GLU 208 CO 0.53 0.81 0.00 0.38 -1.16 0.00 0.00 179.01 179.58 3kjg h ASP 209 N 0.77 0.00 -0.04 1.42 -0.00 -2.04 -2.21 116.42 114.32 3kjg h ASP 209 Ca 0.17 0.00 0.00 0.00 -0.00 0.00 0.00 57.03 57.20 3kjg h ASP 209 Cb 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 39.33 39.66 3kjg h ASP 209 CO -0.00 0.00 0.00 0.29 -0.00 0.00 0.00 179.24 179.53 3kjg n LYS 210 N -2.99 1.75 -3.79 4.15 5.02 -1.13 -4.84 118.16 116.33 3kjg n LYS 210 Ca -0.01 -1.10 -0.36 0.00 -2.02 0.00 0.00 58.31 54.82 3kjg n LYS 210 Cb 0.17 -1.47 -0.13 0.00 -0.02 0.00 0.00 35.03 33.58 3kjg n LYS 210 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 3kjg s ILE 211 N -1.96 3.96 0.01 -0.18 1.01 -0.83 -0.36 121.20 122.85 3kjg s ILE 211 Ca 0.36 -0.43 -0.20 0.00 0.00 0.00 0.00 60.65 60.38 3kjg s ILE 211 Cb 0.20 -2.90 -0.20 0.00 0.01 0.00 0.00 42.46 39.57 3kjg s ILE 211 CO 0.32 0.27 1.16 -0.07 0.00 0.00 0.00 174.94 176.63 3kjg h LEU 212 N 8.20 0.48 0.00 2.97 4.07 -1.04 -3.47 115.31 126.53 3kjg h LEU 212 Ca -0.37 -0.68 0.00 0.00 0.08 0.00 0.00 57.88 56.91 3kjg h LEU 212 Cb 1.15 -0.14 0.00 0.00 1.08 0.00 0.00 40.66 42.75 3kjg h LEU 212 CO 0.59 1.09 0.00 0.61 -1.08 0.00 0.00 178.44 179.66 3kjg n GLY 213 N 0.82 -0.54 3.24 0.83 0.00 -1.22 -4.35 105.19 103.97 3kjg n GLY 213 Ca -0.09 -1.00 -0.28 0.00 0.00 0.00 0.00 46.02 44.65 3kjg n GLY 213 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kjg s ILE 214 N -2.00 1.74 -0.20 -0.61 1.01 -1.26 -2.00 121.20 117.88 3kjg s ILE 214 Ca 0.00 -0.93 0.01 0.00 0.00 0.00 0.00 60.65 59.73 3kjg s ILE 214 Cb 0.00 -1.45 0.03 0.00 0.01 0.00 0.00 42.46 41.04 3kjg s ILE 214 CO 0.00 0.49 -0.18 -0.63 0.00 0.00 0.00 174.94 174.63 3kjg s ILE 215 N -0.43 2.05 0.78 2.92 1.01 0.53 -4.84 121.20 123.23 3kjg s ILE 215 Ca 0.06 -1.07 -0.13 0.00 0.00 0.00 0.00 60.65 59.51 3kjg s ILE 215 Cb -0.09 -1.93 0.07 0.00 0.01 0.00 0.00 42.46 40.52 3kjg s ILE 215 CO -0.00 0.41 1.17 -2.84 0.00 0.00 0.00 174.94 173.68 3kjg s PRO 216 N 1.26 1.87 0.31 2.79 0.02 -1.26 0.11 135.00 140.10 3kjg s PRO 216 Ca 0.02 1.63 -0.28 0.00 0.02 0.00 0.00 61.00 62.38 3kjg s PRO 216 Cb -0.14 -1.82 -0.09 0.00 0.02 0.00 0.00 34.50 32.47 3kjg s PRO 216 CO -0.11 -2.01 1.10 -0.47 -0.33 0.00 0.00 177.00 175.17 3kjg s TYR 217 N -2.28 3.48 -0.18 6.54 5.04 -0.58 -4.24 117.35 125.13 3kjg s TYR 217 Ca 0.71 1.68 -0.10 0.00 -2.44 0.00 0.00 57.07 56.92 3kjg s TYR 217 Cb -0.26 -3.26 0.06 0.00 0.35 0.00 0.00 41.96 38.85 3kjg s TYR 217 CO 0.50 -0.62 0.43 1.21 -1.34 0.00 0.00 175.55 175.73 3kjg s ASN 218 N -1.02 -0.55 0.44 4.32 3.84 -1.26 -4.95 114.94 115.75 3kjg s ASN 218 Ca 0.48 0.95 0.11 0.00 0.21 0.00 0.00 52.86 54.60 3kjg s ASN 218 Cb -0.30 0.82 0.99 0.00 -0.55 0.00 0.00 41.25 42.21 3kjg s ASN 218 CO 0.38 -0.20 2.04 -0.08 -2.79 0.00 0.00 177.10 176.46 3kjg h GLU 219 N 7.12 0.41 -0.75 0.43 4.57 -2.02 -2.73 114.58 121.61 3kjg h GLU 219 Ca -0.36 -0.02 0.17 0.00 -1.18 0.00 0.00 59.36 57.96 3kjg h GLU 219 Cb 1.19 -0.09 -0.13 0.00 -0.16 0.00 0.00 28.75 29.56 3kjg h GLU 219 CO 0.28 0.27 0.00 -0.07 -1.18 0.00 0.00 179.01 178.31 3kjg h LEU 220 N 0.42 -0.35 -2.00 1.64 3.38 -1.99 0.24 115.31 116.65 3kjg h LEU 220 Ca 0.18 0.19 0.19 0.00 0.09 0.00 0.00 57.88 58.53 3kjg h LEU 220 Cb 0.19 0.34 -0.03 0.00 0.09 0.00 0.00 40.66 41.25 3kjg h LEU 220 CO -0.04 -0.18 0.48 -0.26 0.09 0.00 0.00 178.44 178.53 3kjg h PHE 221 N 0.10 0.00 0.11 1.13 0.04 -1.85 0.39 116.94 116.86 3kjg h PHE 221 Ca 0.41 0.00 -0.19 0.00 2.80 0.00 0.00 57.97 60.99 3kjg h PHE 221 Cb 0.71 0.00 0.01 0.00 2.20 0.00 0.00 35.95 38.87 3kjg h PHE 221 CO -0.42 0.00 -0.89 0.82 -0.60 0.00 0.00 178.31 177.21 3kjg h ILE 222 N 0.00 1.40 0.33 -0.55 2.04 -0.71 -2.97 117.51 117.06 3kjg h ILE 222 Ca 0.30 -2.47 -0.02 0.00 1.00 0.00 0.00 64.86 63.68 3kjg h ILE 222 Cb 1.27 3.07 0.00 0.00 -0.74 0.00 0.00 36.82 40.41 3kjg h ILE 222 CO -0.00 0.69 -0.16 -0.33 0.00 0.00 0.00 178.15 178.34 3kjg h GLU 223 N -0.45 -0.43 -0.56 2.37 5.08 -0.59 -3.09 114.58 116.91 3kjg h GLU 223 Ca -0.18 0.03 0.05 0.00 -1.00 0.00 0.00 59.36 58.26 3kjg h GLU 223 Cb 1.59 0.10 -0.03 0.00 0.50 0.00 0.00 28.75 30.91 3kjg h GLU 223 CO 0.10 -0.10 0.37 -0.07 -1.00 0.00 0.00 179.01 178.31 3kjg h LEU 224 N -0.83 0.50 -0.41 1.33 4.07 -0.47 -2.69 115.31 116.82 3kjg h LEU 224 Ca -0.05 -0.00 0.09 0.00 0.08 0.00 0.00 57.88 58.00 3kjg h LEU 224 Cb 0.52 -0.11 -0.09 0.00 1.08 0.00 0.00 40.66 42.06 3kjg h LEU 224 CO 0.07 0.33 -0.24 0.77 -1.08 0.00 0.00 178.44 178.29 3kjg h SER 225 N 0.57 -0.82 -1.60 -0.43 4.64 -1.44 0.18 113.55 114.65 3kjg h SER 225 Ca 0.23 0.17 -0.73 0.00 -0.47 0.00 0.00 61.79 61.00 3kjg h SER 225 Cb 0.21 0.42 -0.28 0.00 -0.31 0.00 0.00 62.40 62.44 3kjg h SER 225 CO -0.07 -0.27 0.94 0.00 -0.87 0.00 0.00 176.83 176.57 3kjg n LEU 226 N -5.40 7.52 0.00 5.97 -0.00 -1.01 -4.50 117.00 119.58 3kjg n LEU 226 Ca 0.02 -4.64 0.00 0.00 -0.00 0.00 0.00 56.01 51.39 3kjg n LEU 226 Cb 0.31 -1.01 0.00 0.00 -0.00 0.00 0.00 43.42 42.72 3kjg n LEU 226 CO 0.09 1.67 0.00 2.29 -0.00 0.00 0.00 177.39 181.44 3kjg n LYS 227 N -0.68 0.00 -0.03 1.47 2.85 -1.13 -5.02 118.16 115.62 3kjg n LYS 227 Ca 0.57 0.00 -0.15 0.00 -1.05 0.00 0.00 58.31 57.68 3kjg n LYS 227 Cb 0.41 0.00 -0.10 0.00 -0.65 0.00 0.00 35.03 34.69 3kjg n LYS 227 CO 0.00 0.00 0.00 0.78 -0.05 0.00 0.00 177.40 178.13 3kjg h GLY 228 N 0.00 0.37 0.00 2.58 0.00 -1.75 -3.47 103.07 100.80 3kjg h GLY 228 Ca 0.00 -0.54 0.00 0.00 0.00 0.00 0.00 47.33 46.79 3kjg h GLY 228 CO 0.00 0.48 0.00 1.18 0.00 0.00 0.00 176.54 178.20 3kjg n GLU 229 N -4.40 0.00 -1.18 4.80 -0.58 0.63 -4.80 120.64 115.11 3kjg n GLU 229 Ca -0.09 0.00 -0.23 0.00 -0.42 0.00 0.00 57.16 56.42 3kjg n GLU 229 Cb 0.52 -1.76 -0.11 0.00 -0.57 0.00 0.00 31.44 29.53 3kjg n GLU 229 CO 0.00 0.00 0.00 -1.91 -0.48 0.00 0.00 177.13 174.74 3kjg n GLU 230 N -1.73 2.69 0.00 3.49 4.07 -1.26 -4.34 120.64 123.56 3kjg n GLU 230 Ca 0.00 -1.59 0.05 0.00 -0.06 0.00 0.00 57.16 55.56 3kjg n GLU 230 Cb 0.00 -2.29 0.25 0.00 -0.06 0.00 0.00 31.44 29.34 3kjg n GLU 230 CO 0.00 0.00 0.00 0.44 -0.06 0.00 0.00 177.13 177.51 3kjg n ILE 231 N 2.69 1.08 -3.26 6.31 -5.35 -1.26 -4.05 119.36 115.52 3kjg n ILE 231 Ca 0.56 0.27 -0.26 0.00 -0.27 0.00 0.00 62.75 63.05 3kjg n ILE 231 Cb 0.64 -1.08 -0.07 0.00 -1.74 0.00 0.00 39.64 37.40 3kjg n ILE 231 CO 0.00 0.00 0.00 0.79 -1.76 0.00 0.00 176.55 175.58 3kjg n TRP 232 N -1.43 2.90 -4.17 4.28 5.03 -1.26 -4.81 117.44 117.97 3kjg n TRP 232 Ca 0.03 -4.01 -0.11 0.00 3.03 0.00 0.00 57.50 56.45 3kjg n TRP 232 Cb 0.12 -0.50 -0.10 0.00 -1.03 0.00 0.00 31.31 29.80 3kjg n TRP 232 CO 0.00 0.00 0.00 -1.14 -0.03 0.00 0.00 177.69 176.52 3kjg s GLN 233 N -2.51 1.12 0.50 -0.99 0.74 -1.26 -4.98 119.66 112.28 3kjg s GLN 233 Ca 0.41 -1.55 0.44 0.00 0.05 0.00 0.00 55.36 54.71 3kjg s GLN 233 Cb 0.20 0.27 1.57 0.00 1.10 0.00 0.00 33.01 36.14 3kjg s GLN 233 CO -0.06 -0.35 1.45 0.43 -0.55 0.00 0.00 175.29 176.20 3kjg n SER 234 N -0.21 0.03 0.04 6.67 7.64 -1.26 0.18 113.62 126.71 3kjg n SER 234 Ca -0.01 0.99 0.20 0.00 1.01 0.00 0.00 58.87 61.06 3kjg n SER 234 Cb 0.65 -0.49 0.71 0.00 -1.01 0.00 0.00 64.21 64.07 3kjg n SER 234 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3kjg h THR 235 N 0.00 0.65 -3.61 0.44 1.03 -1.94 -3.39 112.91 106.09 3kjg h THR 235 Ca 0.86 0.00 -0.62 0.00 -0.01 0.00 0.00 66.41 66.65 3kjg h THR 235 Cb 3.36 0.73 -0.13 0.00 -1.07 0.00 0.00 68.15 71.04 3kjg h THR 235 CO -0.08 0.00 -0.29 0.21 -0.01 0.00 0.00 175.52 175.34 3kjg s ASN 236 N -6.02 6.28 0.38 0.00 3.84 0.48 -4.96 114.94 114.95 3kjg s ASN 236 Ca -0.05 0.33 0.27 0.00 0.21 0.00 0.00 52.86 53.62 3kjg s ASN 236 Cb 0.19 -2.19 1.36 0.00 -0.55 0.00 0.00 41.25 40.05 3kjg s ASN 236 CO 0.68 -0.08 1.82 1.55 -2.79 0.00 0.00 177.10 178.28 3kjg h PRO 237 N 7.73 0.00 0.00 0.43 0.13 -1.85 -1.11 132.00 137.34 3kjg h PRO 237 Ca -0.35 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.78 3kjg h PRO 237 Cb 1.16 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.29 3kjg h PRO 237 CO 0.67 0.00 0.00 0.00 -0.23 0.00 0.00 178.00 178.44 3kjg n ALA 238 N -1.85 2.26 0.11 -0.56 0.00 -1.26 -3.42 120.51 115.78 3kjg n ALA 238 Ca -0.01 -0.03 0.04 0.00 0.00 0.00 0.00 53.44 53.45 3kjg n ALA 238 Cb 0.11 -1.47 0.46 0.00 0.00 0.00 0.00 19.45 18.55 3kjg n ALA 238 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 3kjg h PHE 239 N 0.00 0.30 -0.88 0.00 3.57 -1.49 -1.03 116.94 117.40 3kjg h PHE 239 Ca 0.00 -0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.52 3kjg h PHE 239 Cb 0.69 -0.09 -0.05 0.00 2.79 0.00 0.00 35.95 39.29 3kjg h PHE 239 CO 0.00 0.26 0.57 0.28 -2.23 0.00 0.00 178.31 177.20 3kjg h VAL 240 N 0.30 1.18 -0.62 1.41 2.07 -1.76 -0.08 116.25 118.76 3kjg h VAL 240 Ca 0.08 -0.39 -0.09 0.00 0.82 0.00 0.00 66.70 67.11 3kjg h VAL 240 Cb 0.11 -0.06 -0.02 0.00 -1.52 0.00 0.00 31.29 29.80 3kjg h VAL 240 CO -0.00 0.21 0.02 0.78 0.02 0.00 0.00 177.57 178.60 3kjg h ASN 241 N 1.14 1.04 -0.38 0.57 2.35 -1.42 -1.96 115.58 116.93 3kjg h ASN 241 Ca 0.34 -0.29 -0.04 0.00 -0.55 0.00 0.00 56.30 55.76 3kjg h ASN 241 Cb -0.05 -0.28 -0.02 0.00 0.05 0.00 0.00 38.32 38.02 3kjg h ASN 241 CO -0.10 1.08 0.08 0.25 -1.65 0.00 0.00 177.43 177.09 3kjg h LEU 242 N 0.98 0.59 -0.31 1.61 5.85 -0.81 0.30 115.31 123.52 3kjg h LEU 242 Ca 0.18 -0.24 0.06 0.00 0.84 0.00 0.00 57.88 58.71 3kjg h LEU 242 Cb 0.53 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.35 3kjg h LEU 242 CO 0.03 0.68 -0.02 -0.74 -0.34 0.00 0.00 178.44 178.04 3kjg h HIS 243 N 0.47 -0.06 0.05 1.25 2.76 -0.86 0.44 115.15 119.20 3kjg h HIS 243 Ca 0.12 0.02 0.01 0.00 -2.20 0.00 0.00 60.37 58.32 3kjg h HIS 243 Cb 0.33 0.07 -0.01 0.00 1.55 0.00 0.00 27.41 29.36 3kjg h HIS 243 CO 0.02 -0.08 -0.08 -0.44 -1.30 0.00 0.00 177.93 176.06 3kjg h ASP 244 N 0.06 -0.20 -0.03 3.26 3.45 -1.06 0.15 116.42 122.05 3kjg h ASP 244 Ca 0.15 0.02 0.04 0.00 0.43 0.00 0.00 57.03 57.67 3kjg h ASP 244 Cb 0.21 0.08 -0.05 0.00 -0.56 0.00 0.00 39.33 39.01 3kjg h ASP 244 CO -0.28 -0.12 -0.29 0.40 -1.57 0.00 0.00 179.24 177.39 3kjg h ILE 245 N -0.16 0.35 -0.21 0.35 2.04 -0.32 0.91 117.51 120.47 3kjg h ILE 245 Ca 0.01 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.92 3kjg h ILE 245 Cb 0.17 0.35 -0.04 0.00 -0.74 0.00 0.00 36.82 36.55 3kjg h ILE 245 CO -0.04 0.00 -0.07 0.22 0.00 0.00 0.00 178.15 178.26 3kjg h TYR 246 N -0.42 -0.16 -0.52 1.37 3.20 0.14 0.23 116.97 120.81 3kjg h TYR 246 Ca 0.07 0.02 0.03 0.00 3.14 0.00 0.00 58.73 61.99 3kjg h TYR 246 Cb 0.52 0.10 -0.04 0.00 1.54 0.00 0.00 36.73 38.86 3kjg h TYR 246 CO -0.33 -0.12 0.30 1.96 -1.64 0.00 0.00 178.16 178.33 3kjg h GLN 247 N -0.03 0.57 -0.60 1.82 7.50 -0.36 -0.30 115.11 123.70 3kjg h GLN 247 Ca 0.11 -0.03 -0.03 0.00 0.50 0.00 0.00 58.65 59.19 3kjg h GLN 247 Cb 0.19 -0.13 -0.03 0.00 0.05 0.00 0.00 27.48 27.56 3kjg h GLN 247 CO -0.23 0.38 0.25 -0.22 -1.50 0.00 0.00 178.83 177.51 3kjg h LYS 248 N 0.59 0.87 -0.31 1.46 1.63 -0.30 -2.32 116.57 118.18 3kjg h LYS 248 Ca 0.21 -0.13 0.00 0.00 -0.85 0.00 0.00 60.65 59.89 3kjg h LYS 248 Cb 0.05 -0.16 -0.02 0.00 -0.60 0.00 0.00 32.23 31.51 3kjg h LYS 248 CO -0.11 0.70 0.20 1.25 -3.45 0.00 0.00 179.45 178.03 3kjg h LEU 249 N 0.86 0.36 -0.75 5.20 6.46 0.90 -2.44 115.31 125.90 3kjg h LEU 249 Ca 0.21 -0.03 0.00 0.00 -0.12 0.00 0.00 57.88 57.94 3kjg h LEU 249 Cb 0.15 -0.09 0.00 0.00 -0.73 0.00 0.00 40.66 39.99 3kjg h LEU 249 CO -0.02 0.28 0.00 0.03 -0.62 0.00 0.00 178.44 178.11 3kjg h ARG 250 N 0.41 0.00 -0.30 1.25 3.08 -0.83 -2.19 114.38 115.80 3kjg h ARG 250 Ca 0.11 0.00 -0.17 0.00 0.07 0.00 0.00 59.98 60.00 3kjg h ARG 250 Cb -0.03 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.02 3kjg h ARG 250 CO -0.02 0.00 -0.47 1.25 -1.07 0.00 0.00 179.97 179.66 3kjg h LEU 251 N 0.00 0.88 0.02 3.04 6.46 -0.92 -3.05 115.31 121.74 3kjg h LEU 251 Ca 0.00 -0.44 -0.24 0.00 -0.12 0.00 0.00 57.88 57.08 3kjg h LEU 251 Cb 0.50 -0.25 -0.03 0.00 -0.73 0.00 0.00 40.66 40.15 3kjg h LEU 251 CO 0.00 1.21 -1.24 -0.33 -0.62 0.00 0.00 178.44 177.46 3kjg h GLU 252 N 0.65 0.04 0.00 1.25 5.08 -1.38 -3.43 114.58 116.78 3kjg h GLU 252 Ca 0.04 -0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 3kjg h GLU 252 Cb 1.05 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.32 3kjg h GLU 252 CO 0.10 0.90 0.00 0.28 -1.00 0.00 0.00 179.01 179.29 3kjg n VAL 253 N -3.29 0.00 -0.53 3.13 0.31 -0.85 -5.14 118.33 111.95 3kjg n VAL 253 Ca -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.27 3kjg n VAL 253 Cb 0.98 -0.27 0.00 0.00 -0.91 0.00 0.00 33.84 33.65 3kjg n VAL 253 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12