#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3die s HIS 0 N 0.00 0.68 0.05 7.33 4.02 -1.26 -5.15 115.29 120.96 3die s HIS 0 Ca 0.00 -0.25 0.03 0.00 1.02 0.00 0.00 55.06 55.86 3die s HIS 0 Cb 0.00 -0.42 -0.02 0.00 -1.02 0.00 0.00 32.58 31.12 3die s HIS 0 CO 0.00 -0.03 -0.11 1.41 1.02 0.00 0.00 174.74 177.04 3die s MET 1 N -0.70 0.67 0.38 1.40 -2.45 -1.26 -5.13 119.30 112.21 3die s MET 1 Ca -0.01 -0.78 -0.26 0.00 -1.25 0.00 0.00 55.69 53.38 3die s MET 1 Cb -0.05 -0.56 -0.09 0.00 1.25 0.00 0.00 34.83 35.38 3die s MET 1 CO 0.00 0.12 1.16 0.00 1.05 0.00 0.00 175.02 177.35 3die s ALA 2 N -1.19 3.20 0.07 4.11 0.00 -1.26 -4.99 121.76 121.69 3die s ALA 2 Ca -0.05 0.95 -0.30 0.00 0.00 0.00 0.00 51.96 52.56 3die s ALA 2 Cb -0.09 -3.37 -0.05 0.00 0.00 0.00 0.00 23.12 19.61 3die s ALA 2 CO 0.01 -0.47 0.97 0.42 0.00 0.00 0.00 175.76 176.70 3die s ILE 3 N -1.39 4.63 -0.02 0.00 1.01 -1.26 -5.01 121.20 119.16 3die s ILE 3 Ca 0.55 2.06 -0.28 0.00 0.00 0.00 0.00 60.65 62.98 3die s ILE 3 Cb -0.31 -4.32 -0.03 0.00 0.01 0.00 0.00 42.46 37.82 3die s ILE 3 CO 0.39 0.25 0.91 0.54 0.00 0.00 0.00 174.94 177.03 3die s VAL 4 N 0.40 4.92 0.16 2.92 0.11 -1.26 -5.02 120.40 122.62 3die s VAL 4 Ca 0.49 1.90 -0.30 0.00 -2.93 0.00 0.00 61.98 61.14 3die s VAL 4 Cb -0.23 -4.25 -0.07 0.00 -1.53 0.00 0.00 36.38 30.31 3die s VAL 4 CO 0.29 0.18 0.96 -0.75 -3.33 0.00 0.00 175.10 172.46 3die s LYS 5 N 0.97 4.74 0.13 1.54 2.20 -1.26 -5.07 119.74 122.99 3die s LYS 5 Ca 0.48 1.48 0.07 0.00 -0.36 0.00 0.00 55.97 57.65 3die s LYS 5 Cb -0.20 -3.34 -0.04 0.00 -1.51 0.00 0.00 37.83 32.74 3die s LYS 5 CO 0.25 0.30 -0.17 0.14 -0.36 0.00 0.00 175.35 175.52 3die s VAL 6 N -0.40 1.54 0.32 4.02 -7.23 -1.26 -5.10 120.40 112.29 3die s VAL 6 Ca 0.45 -1.71 0.03 0.00 -1.81 0.00 0.00 61.98 58.94 3die s VAL 6 Cb -0.25 -1.60 -0.05 0.00 0.56 0.00 0.00 36.38 35.05 3die s VAL 6 CO 0.31 -0.30 0.09 0.42 -0.31 0.00 0.00 175.10 175.31 3die s THR 7 N -1.86 0.81 0.34 5.32 -4.23 -1.26 -4.98 115.64 109.77 3die s THR 7 Ca 0.10 -2.00 0.10 0.00 -1.18 0.00 0.00 61.69 58.71 3die s THR 7 Cb -0.06 -2.63 0.33 0.00 1.34 0.00 0.00 72.50 71.47 3die s THR 7 CO 0.04 0.00 1.79 0.44 -0.54 0.00 0.00 174.62 176.35 3die h ASP 8 N 2.13 0.66 0.42 3.99 3.32 -2.02 -0.68 116.42 124.25 3die h ASP 8 Ca -0.38 0.09 -0.05 0.00 0.02 0.00 0.00 57.03 56.70 3die h ASP 8 Cb 1.25 -0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.77 3die h ASP 8 CO 0.63 0.22 -0.24 0.00 -1.72 0.00 0.00 179.24 178.13 3die h ALA 9 N 1.64 1.33 0.00 3.45 0.00 -2.05 -3.33 119.26 120.31 3die h ALA 9 Ca 0.57 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 55.26 3die h ALA 9 Cb 1.06 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.82 3die h ALA 9 CO -0.34 0.30 0.00 -0.40 0.00 0.00 0.00 179.25 178.81 3die n ASP 10 N -3.85 0.98 -0.10 0.00 5.68 -0.96 -4.84 116.55 113.45 3die n ASP 10 Ca -0.02 -1.36 -0.06 0.00 -0.50 0.00 0.00 54.79 52.86 3die n ASP 10 Cb 0.33 0.00 0.02 0.00 -1.14 0.00 0.00 41.12 40.33 3die n ASP 10 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 3die h PHE 11 N 0.00 0.10 0.00 2.11 3.57 -1.24 -1.79 116.94 119.69 3die h PHE 11 Ca 0.00 0.02 -0.07 0.00 3.53 0.00 0.00 57.97 61.45 3die h PHE 11 Cb 0.48 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.22 3die h PHE 11 CO 0.00 0.01 -0.32 -0.44 -2.23 0.00 0.00 178.31 175.32 3die h ASP 12 N 0.18 0.00 1.03 0.41 5.19 -1.86 -1.34 116.42 120.02 3die h ASP 12 Ca 0.17 0.00 -0.17 0.00 -0.62 0.00 0.00 57.03 56.41 3die h ASP 12 Cb 0.20 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.68 3die h ASP 12 CO -0.23 0.32 -0.82 0.77 -3.12 0.00 0.00 179.24 176.16 3die h SER 13 N 0.00 0.00 0.87 6.45 4.64 -1.80 -3.34 113.55 120.36 3die h SER 13 Ca -0.00 0.00 -0.21 0.00 -0.47 0.00 0.00 61.79 61.11 3die h SER 13 Cb 0.67 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.73 3die h SER 13 CO 0.04 0.82 -1.22 0.11 -0.87 0.00 0.00 176.83 175.72 3die h LYS 14 N 0.00 0.00 -3.30 4.77 1.79 -0.78 -3.40 116.57 115.65 3die h LYS 14 Ca -0.01 0.00 -0.69 0.00 -2.18 0.00 0.00 60.65 57.77 3die h LYS 14 Cb 1.56 0.00 -0.36 0.00 -1.58 0.00 0.00 32.23 31.84 3die h LYS 14 CO 0.11 0.63 -0.18 0.08 -1.08 0.00 0.00 179.45 179.00 3die s VAL 15 N -2.75 4.09 0.00 0.50 1.01 -0.56 -4.74 120.40 117.95 3die s VAL 15 Ca -0.01 -3.87 0.00 0.00 0.00 0.00 0.00 61.98 58.10 3die s VAL 15 Cb 0.09 -3.56 0.00 0.00 0.00 0.00 0.00 36.38 32.90 3die s VAL 15 CO 0.81 -1.06 0.00 -0.62 0.00 0.00 0.00 175.10 174.23 3die n GLU 16 N 2.35 0.28 -3.85 2.72 1.02 -1.26 -4.78 120.64 117.13 3die n GLU 16 Ca 0.20 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.22 3die n GLU 16 Cb 0.37 -0.61 -0.13 0.00 -0.02 0.00 0.00 31.44 31.05 3die n GLU 16 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3die s SER 17 N -2.64 -0.08 0.00 1.62 0.15 -1.26 -5.09 113.70 106.40 3die s SER 17 Ca 0.00 0.13 0.00 0.00 0.70 0.00 0.00 55.95 56.78 3die s SER 17 Cb 0.00 0.21 0.00 0.00 -1.71 0.00 0.00 66.02 64.52 3die s SER 17 CO 0.00 -0.08 0.00 0.61 1.20 0.00 0.00 173.24 174.97 3die n GLY 18 N 2.79 -1.33 3.21 9.45 0.00 -1.26 -4.84 105.19 113.22 3die n GLY 18 Ca -0.14 -1.47 -0.34 0.00 0.00 0.00 0.00 46.02 44.07 3die n GLY 18 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3die s VAL 19 N 0.00 2.77 -0.01 1.61 1.01 -1.26 -5.09 120.40 119.43 3die s VAL 19 Ca 0.00 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.23 3die s VAL 19 Cb 0.00 -2.29 -0.02 0.00 0.00 0.00 0.00 36.38 34.07 3die s VAL 19 CO 0.00 0.38 -0.25 -1.10 0.00 0.00 0.00 175.10 174.13 3die s GLN 20 N 1.36 2.06 -0.18 2.72 1.11 -1.26 -5.13 119.66 120.34 3die s GLN 20 Ca 0.03 -0.96 -0.06 0.00 0.01 0.00 0.00 55.36 54.39 3die s GLN 20 Cb -0.15 -2.05 -0.03 0.00 -1.01 0.00 0.00 33.01 29.77 3die s GLN 20 CO -0.07 0.55 0.02 -1.17 0.01 0.00 0.00 175.29 174.64 3die s LEU 21 N -0.78 3.51 -0.15 2.90 0.20 -1.26 -5.11 118.68 117.99 3die s LEU 21 Ca 0.11 -0.06 0.00 0.00 0.69 0.00 0.00 54.13 54.87 3die s LEU 21 Cb -0.10 -1.88 -0.00 0.00 -0.43 0.00 0.00 46.19 43.78 3die s LEU 21 CO -0.00 0.13 -0.15 -0.69 -0.29 0.00 0.00 176.35 175.35 3die s VAL 22 N 0.59 2.69 -0.43 1.68 1.01 -1.26 -5.08 120.40 119.59 3die s VAL 22 Ca 0.01 -0.77 -0.20 0.00 0.00 0.00 0.00 61.98 61.02 3die s VAL 22 Cb -0.14 -2.13 0.02 0.00 0.00 0.00 0.00 36.38 34.13 3die s VAL 22 CO 0.02 0.52 0.58 -0.62 0.00 0.00 0.00 175.10 175.59 3die s ASP 23 N 0.77 6.29 -0.37 3.32 2.15 -1.26 -5.03 116.67 122.53 3die s ASP 23 Ca -0.06 -0.43 -0.21 0.00 0.43 0.00 0.00 52.55 52.28 3die s ASP 23 Cb -0.15 -2.29 0.01 0.00 -0.30 0.00 0.00 42.92 40.18 3die s ASP 23 CO 0.01 -0.72 0.67 -0.36 -0.17 0.00 0.00 175.17 174.60 3die s PHE 24 N 2.61 3.12 0.29 -5.34 0.08 -1.26 -5.01 117.98 112.47 3die s PHE 24 Ca 0.19 0.31 0.06 0.00 0.12 0.00 0.00 56.93 57.61 3die s PHE 24 Cb -0.15 -3.24 -0.02 0.00 -0.57 0.00 0.00 43.02 39.04 3die s PHE 24 CO 0.17 -0.70 0.21 -2.67 -0.10 0.00 0.00 175.22 172.14 3die n TRP 25 N 6.18 -0.52 -3.48 0.36 4.27 -1.26 -5.19 117.44 117.80 3die n TRP 25 Ca -0.00 -2.31 -0.10 0.00 -3.89 0.00 0.00 57.50 51.20 3die n TRP 25 Cb 0.48 0.20 -0.02 0.00 -1.36 0.00 0.00 31.31 30.61 3die n TRP 25 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 3die s ALA 26 N -3.09 -1.76 0.12 -1.67 0.00 -1.26 -5.04 121.76 109.06 3die s ALA 26 Ca 0.30 0.86 -0.13 0.00 0.00 0.00 0.00 51.96 52.99 3die s ALA 26 Cb 0.01 0.55 -0.05 0.00 0.00 0.00 0.00 23.12 23.63 3die s ALA 26 CO 0.21 -0.71 1.47 1.15 0.00 0.00 0.00 175.76 177.89 3die h THR 27 N 2.01 1.29 -2.20 0.00 2.02 -2.06 -3.45 112.91 110.51 3die h THR 27 Ca -0.26 -1.40 -0.54 0.00 0.77 0.00 0.00 66.41 64.98 3die h THR 27 Cb 1.26 1.41 -0.08 0.00 -1.74 0.00 0.00 68.15 69.00 3die h THR 27 CO 0.33 0.46 -0.61 0.00 0.37 0.00 0.00 175.52 176.07 3die s ALA 28 N -4.51 3.28 -0.94 6.16 0.00 -1.26 -5.06 121.76 119.43 3die s ALA 28 Ca -0.12 -1.59 -0.14 0.00 0.00 0.00 0.00 51.96 50.11 3die s ALA 28 Cb 0.10 -0.92 0.20 0.00 0.00 0.00 0.00 23.12 22.49 3die s ALA 28 CO 0.84 0.26 1.00 0.00 0.00 0.00 0.00 175.76 177.86 3die h GLY 30 N 8.53 0.21 2.00 0.00 0.00 -1.97 -2.02 103.07 109.82 3die h GLY 30 Ca 0.16 -0.08 -0.00 0.00 0.00 0.00 0.00 47.33 47.41 3die h GLY 30 CO 0.95 0.08 -0.02 -2.55 0.00 0.00 0.00 176.54 175.00 3die h PRO 31 N 0.20 0.00 -0.58 4.80 0.11 -1.90 -1.53 132.00 133.10 3die h PRO 31 Ca 0.05 0.00 -0.03 0.00 0.11 0.00 0.00 66.00 66.13 3die h PRO 31 Cb -0.02 0.00 -0.03 0.00 0.11 0.00 0.00 31.00 31.06 3die h PRO 31 CO -0.01 0.02 0.24 0.00 -0.21 0.00 0.00 178.00 178.03 3die h LYS 33 N 0.80 0.64 -0.43 0.00 6.56 -0.71 -2.82 116.57 120.61 3die h LYS 33 Ca 0.20 -0.26 -0.10 0.00 -1.06 0.00 0.00 60.65 59.43 3die h LYS 33 Cb 0.19 -0.03 -0.02 0.00 -0.57 0.00 0.00 32.23 31.80 3die h LYS 33 CO -0.02 0.83 -0.13 0.52 -2.06 0.00 0.00 179.45 178.60 3die h MET 34 N 0.56 0.78 0.00 3.15 2.86 -1.17 -3.13 114.93 117.98 3die h MET 34 Ca 0.08 -0.27 -0.00 0.00 -2.06 0.00 0.00 59.70 57.45 3die h MET 34 Cb 0.72 -0.06 -0.00 0.00 0.06 0.00 0.00 31.60 32.32 3die h MET 34 CO 0.06 0.87 -0.02 0.97 1.06 0.00 0.00 176.91 179.85 3die h ILE 35 N 0.70 0.01 -0.08 -1.22 2.10 -1.29 -3.37 117.51 114.36 3die h ILE 35 Ca 0.11 -1.01 0.01 0.00 1.08 0.00 0.00 64.86 65.05 3die h ILE 35 Cb 0.62 1.99 -0.01 0.00 -1.09 0.00 0.00 36.82 38.33 3die h ILE 35 CO 0.04 0.00 0.00 0.00 -1.08 0.00 0.00 178.15 177.12 3die h ALA 36 N 2.00 0.07 0.00 0.18 0.00 -1.44 -1.08 119.26 118.98 3die h ALA 36 Ca -0.00 0.02 -0.08 0.00 0.00 0.00 0.00 54.91 54.85 3die h ALA 36 Cb 1.00 0.03 -0.01 0.00 0.00 0.00 0.00 17.79 18.81 3die h ALA 36 CO 0.00 -0.47 -0.38 -1.00 0.00 0.00 0.00 179.25 177.41 3die h PRO 37 N 0.03 0.00 -0.39 0.00 0.13 -1.75 -1.67 132.00 128.35 3die h PRO 37 Ca 0.03 0.00 0.03 0.00 -0.87 0.00 0.00 66.00 65.20 3die h PRO 37 Cb 0.04 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.13 3die h PRO 37 CO -0.06 0.38 0.19 0.28 -0.23 0.00 0.00 178.00 178.55 3die h VAL 38 N 0.00 0.97 -0.36 1.56 2.07 -1.62 -1.76 116.25 117.11 3die h VAL 38 Ca -0.00 -0.13 -0.09 0.00 0.82 0.00 0.00 66.70 67.29 3die h VAL 38 Cb 0.88 0.55 -0.02 0.00 -1.52 0.00 0.00 31.29 31.19 3die h VAL 38 CO 0.05 0.07 -0.16 -0.07 0.02 0.00 0.00 177.57 177.48 3die h LEU 39 N 0.38 0.66 -0.83 2.57 3.38 -0.73 -0.95 115.31 119.79 3die h LEU 39 Ca 0.17 -0.20 -0.03 0.00 0.09 0.00 0.00 57.88 57.90 3die h LEU 39 Cb 0.08 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 40.62 3die h LEU 39 CO -0.12 0.83 0.40 -0.33 0.09 0.00 0.00 178.44 179.31 3die h GLU 40 N 0.60 1.19 -0.37 1.13 5.08 -1.08 0.78 114.58 121.90 3die h GLU 40 Ca 0.10 -0.17 -0.16 0.00 -1.00 0.00 0.00 59.36 58.13 3die h GLU 40 Cb 0.62 -0.21 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 3die h GLU 40 CO 0.04 0.91 -0.39 0.93 -1.00 0.00 0.00 179.01 179.51 3die h GLU 41 N 1.17 0.89 -0.87 2.33 5.08 -1.03 -2.94 114.58 119.21 3die h GLU 41 Ca 0.28 -0.46 -0.02 0.00 -1.00 0.00 0.00 59.36 58.16 3die h GLU 41 Cb 0.12 0.01 -0.04 0.00 0.50 0.00 0.00 28.75 29.34 3die h GLU 41 CO -0.04 1.11 0.45 1.25 -1.00 0.00 0.00 179.01 180.79 3die h LEU 42 N 0.73 1.10 -1.10 1.33 5.85 -0.86 -1.26 115.31 121.09 3die h LEU 42 Ca 0.06 -0.11 0.00 0.00 0.84 0.00 0.00 57.88 58.66 3die h LEU 42 Cb 0.97 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 41.68 3die h LEU 42 CO 0.09 0.90 0.53 0.00 -0.34 0.00 0.00 178.44 179.63 3die h ALA 43 N 1.24 1.34 -0.29 1.25 0.00 -0.76 0.04 119.26 122.07 3die h ALA 43 Ca 0.30 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 55.01 3die h ALA 43 Cb 0.07 -0.34 -0.00 0.00 0.00 0.00 0.00 17.79 17.51 3die h ALA 43 CO -0.04 0.59 -0.30 0.00 0.00 0.00 0.00 179.25 179.50 3die h ALA 44 N 1.42 0.43 0.00 0.00 0.00 -1.31 -1.75 119.26 118.05 3die h ALA 44 Ca 0.31 -0.41 -0.08 0.00 0.00 0.00 0.00 54.91 54.73 3die h ALA 44 Cb -0.08 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 3die h ALA 44 CO -0.06 0.46 -0.37 -0.44 0.00 0.00 0.00 179.25 178.83 3die h ASP 45 N 0.47 0.00 -0.42 0.00 3.32 -0.65 -2.93 116.42 116.20 3die h ASP 45 Ca 0.05 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.10 3die h ASP 45 Cb 0.87 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.42 3die h ASP 45 CO 0.07 0.37 0.00 -1.22 -1.72 0.00 0.00 179.24 176.75 3die n TYR 46 N -4.04 1.04 -1.57 4.55 4.01 -0.05 -5.03 117.16 116.06 3die n TYR 46 Ca -0.02 -0.68 -0.59 0.00 -0.16 0.00 0.00 57.90 56.45 3die n TYR 46 Cb 0.41 -0.23 -0.08 0.00 -0.31 0.00 0.00 39.34 39.14 3die n TYR 46 CO 0.00 0.00 0.00 -1.91 -0.46 0.00 0.00 176.86 174.49 3die n GLU 47 N 0.33 0.31 0.00 -0.72 2.13 -0.66 -0.68 120.64 121.34 3die n GLU 47 Ca 0.20 0.11 0.00 0.00 0.66 0.00 0.00 57.16 58.14 3die n GLU 47 Cb 0.78 -1.65 0.00 0.00 0.27 0.00 0.00 31.44 30.84 3die n GLU 47 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3die n GLY 48 N 2.26 2.90 0.07 8.31 0.00 -1.26 -4.75 105.19 112.73 3die n GLY 48 Ca 0.22 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.15 3die n GLY 48 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3die n LYS 49 N -2.00 0.95 -3.78 1.61 4.76 0.15 -5.03 118.16 114.81 3die n LYS 49 Ca 0.00 0.06 -0.13 0.00 -2.87 0.00 0.00 58.31 55.37 3die n LYS 49 Cb 0.00 -1.31 -0.11 0.00 -1.84 0.00 0.00 35.03 31.77 3die n LYS 49 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 3die s ALA 50 N -2.30 -0.67 0.06 7.82 0.00 -0.78 -5.08 121.76 120.81 3die s ALA 50 Ca -0.16 0.65 -0.04 0.00 0.00 0.00 0.00 51.96 52.42 3die s ALA 50 Cb 0.05 -0.34 -0.05 0.00 0.00 0.00 0.00 23.12 22.78 3die s ALA 50 CO 0.40 -0.15 0.27 -0.51 0.00 0.00 0.00 175.76 175.77 3die s ASP 51 N -0.16 6.44 -0.12 0.00 1.01 -1.26 -4.57 116.67 118.00 3die s ASP 51 Ca -0.03 0.45 0.03 0.00 0.71 0.00 0.00 52.55 53.71 3die s ASP 51 Cb -0.03 -2.04 0.01 0.00 1.01 0.00 0.00 42.92 41.87 3die s ASP 51 CO 0.01 0.17 -0.21 -0.63 0.21 0.00 0.00 175.17 174.73 3die s ILE 52 N -1.46 1.88 0.21 0.77 -1.09 -1.26 -5.09 121.20 115.16 3die s ILE 52 Ca 0.33 -0.89 0.03 0.00 -2.23 0.00 0.00 60.65 57.90 3die s ILE 52 Cb -0.13 -1.66 -0.05 0.00 -1.58 0.00 0.00 42.46 39.04 3die s ILE 52 CO 0.22 0.52 -0.01 -0.76 -1.23 0.00 0.00 174.94 173.68 3die s LEU 53 N 0.69 2.19 0.02 2.97 1.02 -1.26 -5.07 118.68 119.24 3die s LEU 53 Ca -0.11 -1.19 0.01 0.00 0.02 0.00 0.00 54.13 52.86 3die s LEU 53 Cb -0.16 -0.21 -0.01 0.00 0.02 0.00 0.00 46.19 45.82 3die s LEU 53 CO 0.02 -0.51 -0.05 -1.59 0.02 0.00 0.00 176.35 174.24 3die s LYS 54 N -3.87 0.36 -0.07 1.70 -2.85 -1.26 -5.12 119.74 108.63 3die s LYS 54 Ca 0.26 -0.46 -0.01 0.00 -1.00 0.00 0.00 55.97 54.76 3die s LYS 54 Cb 0.05 -0.17 0.03 0.00 -2.06 0.00 0.00 37.83 35.68 3die s LYS 54 CO 0.07 0.03 -0.02 -1.17 0.10 0.00 0.00 175.35 174.36 3die s LEU 55 N -0.95 0.80 -0.32 2.77 0.20 -1.26 -5.11 118.68 114.82 3die s LEU 55 Ca -0.07 -0.13 -0.29 0.00 0.69 0.00 0.00 54.13 54.33 3die s LEU 55 Cb -0.06 -0.50 0.01 0.00 -0.43 0.00 0.00 46.19 45.20 3die s LEU 55 CO -0.00 -0.16 1.18 -0.62 -0.29 0.00 0.00 176.35 176.46 3die s ASP 56 N 1.75 6.79 0.45 3.68 -1.08 -1.26 -4.92 116.67 122.09 3die s ASP 56 Ca 0.02 1.08 0.25 0.00 -0.52 0.00 0.00 52.55 53.38 3die s ASP 56 Cb -0.13 -2.54 0.85 0.00 -1.46 0.00 0.00 42.92 39.64 3die s ASP 56 CO -0.05 -1.00 1.79 -0.37 0.52 0.00 0.00 175.17 176.06 3die h VAL 57 N 5.87 0.39 -0.04 1.11 -1.51 -2.00 -1.57 116.25 118.51 3die h VAL 57 Ca -0.23 -1.09 -0.18 0.00 -1.23 0.00 0.00 66.70 63.97 3die h VAL 57 Cb 1.08 1.81 -0.01 0.00 -2.13 0.00 0.00 31.29 32.04 3die h VAL 57 CO 1.04 0.17 -0.76 0.44 -1.23 0.00 0.00 177.57 177.23 3die h ASP 58 N 0.00 0.33 0.77 4.19 3.32 -2.00 -3.22 116.42 119.81 3die h ASP 58 Ca -0.00 -0.23 0.00 0.00 0.02 0.00 0.00 57.03 56.82 3die h ASP 58 Cb 0.80 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.25 3die h ASP 58 CO 0.02 0.97 -0.67 -0.62 -1.72 0.00 0.00 179.24 177.22 3die n GLU 59 N -3.77 0.26 -3.22 3.56 1.02 -1.04 -4.59 120.64 112.86 3die n GLU 59 Ca -0.04 0.06 -0.24 0.00 -0.02 0.00 0.00 57.16 56.93 3die n GLU 59 Cb 0.73 -1.65 -0.07 0.00 -0.02 0.00 0.00 31.44 30.43 3die n GLU 59 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 3die n ASN 60 N -2.03 1.02 0.19 1.62 3.02 -0.62 -4.97 115.26 113.50 3die n ASN 60 Ca 0.03 -2.90 0.05 0.00 -0.03 0.00 0.00 54.58 51.73 3die n ASN 60 Cb 0.43 -0.64 0.37 0.00 -0.61 0.00 0.00 39.78 39.33 3die n ASN 60 CO 0.00 0.00 0.00 1.55 -2.62 0.00 0.00 177.26 176.19 3die h PRO 61 N 3.87 0.00 0.13 3.52 0.13 -1.81 -2.85 132.00 134.99 3die h PRO 61 Ca 0.10 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.22 3die h PRO 61 Cb 0.84 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.97 3die h PRO 61 CO 0.54 0.38 -0.06 0.77 -0.23 0.00 0.00 178.00 179.40 3die h SER 62 N 0.00 -0.14 -0.59 1.44 0.02 -1.93 -0.94 113.55 111.41 3die h SER 62 Ca -0.00 -0.14 -0.08 0.00 -0.84 0.00 0.00 61.79 60.72 3die h SER 62 Cb 0.78 0.04 -0.02 0.00 0.14 0.00 0.00 62.40 63.33 3die h SER 62 CO 0.05 0.06 0.04 0.74 -1.14 0.00 0.00 176.83 176.58 3die h THR 63 N -0.34 1.26 -0.81 -2.27 2.02 -1.97 -1.60 112.91 109.20 3die h THR 63 Ca -0.02 -1.08 0.00 0.00 0.77 0.00 0.00 66.41 66.09 3die h THR 63 Cb 0.28 0.80 -0.04 0.00 -1.74 0.00 0.00 68.15 67.45 3die h THR 63 CO 0.03 0.39 0.52 0.00 0.37 0.00 0.00 175.52 176.83 3die h ALA 64 N 0.99 1.39 -0.18 6.16 0.00 -1.43 -2.70 119.26 123.48 3die h ALA 64 Ca 0.17 -0.07 -0.13 0.00 0.00 0.00 0.00 54.91 54.88 3die h ALA 64 Cb 0.50 -0.33 0.00 0.00 0.00 0.00 0.00 17.79 17.96 3die h ALA 64 CO 0.02 0.55 -0.41 0.00 0.00 0.00 0.00 179.25 179.42 3die h ALA 65 N 1.46 0.29 -0.99 0.00 0.00 -0.97 -2.24 119.26 116.82 3die h ALA 65 Ca 0.30 -0.46 0.17 0.00 0.00 0.00 0.00 54.91 54.91 3die h ALA 65 Cb -0.10 -0.04 -0.09 0.00 0.00 0.00 0.00 17.79 17.56 3die h ALA 65 CO -0.06 0.40 0.62 -0.22 0.00 0.00 0.00 179.25 179.98 3die h LYS 66 N 0.26 0.77 -0.66 0.00 3.64 -1.03 -2.23 116.57 117.32 3die h LYS 66 Ca 0.00 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.33 3die h LYS 66 Cb 1.01 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 32.66 3die h LYS 66 CO 0.09 0.51 0.00 0.66 -2.27 0.00 0.00 179.45 178.44 3die n TYR 67 N -4.67 1.26 -3.71 1.91 4.01 -1.04 -4.97 117.16 109.95 3die n TYR 67 Ca 0.21 -0.57 -0.23 0.00 -0.16 0.00 0.00 57.90 57.15 3die n TYR 67 Cb 0.51 -0.15 0.04 0.00 -0.31 0.00 0.00 39.34 39.43 3die n TYR 67 CO 0.00 0.00 0.00 -0.85 -0.46 0.00 0.00 176.86 175.55 3die n GLU 68 N 1.27 -5.60 -2.60 -0.72 0.28 -0.84 -4.92 120.64 107.51 3die n GLU 68 Ca 0.25 0.67 -0.43 0.00 -0.16 0.00 0.00 57.16 57.49 3die n GLU 68 Cb 0.78 -5.42 -0.02 0.00 1.43 0.00 0.00 31.44 28.21 3die n GLU 68 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 3die s VAL 69 N -3.51 4.59 0.00 3.84 1.01 -0.87 -4.90 120.40 120.56 3die s VAL 69 Ca 0.22 1.90 0.00 0.00 0.00 0.00 0.00 61.98 64.09 3die s VAL 69 Cb -0.11 -4.22 0.00 0.00 0.00 0.00 0.00 36.38 32.05 3die s VAL 69 CO 0.80 -0.09 0.00 0.23 0.00 0.00 0.00 175.10 176.03 3die n MET 70 N 5.83 0.00 -3.35 2.72 2.81 -1.26 -4.87 117.12 119.00 3die n MET 70 Ca 0.11 0.00 -0.19 0.00 -1.81 0.00 0.00 57.70 55.82 3die n MET 70 Cb 0.47 -0.77 -0.00 0.00 -0.71 0.00 0.00 33.22 32.21 3die n MET 70 CO 0.00 0.00 0.00 -1.54 1.51 0.00 0.00 175.97 175.94 3die s SER 71 N -4.38 5.89 0.19 7.83 1.04 -1.26 -5.17 113.70 117.84 3die s SER 71 Ca 0.00 -0.22 0.11 0.00 0.48 0.00 0.00 55.95 56.32 3die s SER 71 Cb 0.00 -1.12 -0.04 0.00 0.10 0.00 0.00 66.02 64.96 3die s SER 71 CO 0.00 -0.52 -0.21 0.27 0.98 0.00 0.00 173.24 173.76 3die s ILE 72 N -2.23 2.53 0.45 -1.02 -4.36 -1.26 -3.87 121.20 111.44 3die s ILE 72 Ca 0.47 -1.94 -0.20 0.00 -0.26 0.00 0.00 60.65 58.72 3die s ILE 72 Cb -0.10 -2.22 -0.10 0.00 1.25 0.00 0.00 42.46 41.29 3die s ILE 72 CO 0.32 -0.10 0.98 -2.16 0.24 0.00 0.00 174.94 174.21 3die s PRO 73 N -2.67 4.08 -0.05 0.37 0.04 -1.26 -4.78 135.00 130.73 3die s PRO 73 Ca 0.21 1.18 0.04 0.00 0.04 0.00 0.00 61.00 62.47 3die s PRO 73 Cb -0.08 -2.15 -0.00 0.00 0.04 0.00 0.00 34.50 32.31 3die s PRO 73 CO 0.11 -0.17 -0.18 0.99 0.04 0.00 0.00 177.00 177.79 3die s THR 74 N -2.16 1.50 -0.16 1.26 2.01 -1.25 -0.35 115.64 116.48 3die s THR 74 Ca 0.63 -0.74 -0.02 0.00 0.31 0.00 0.00 61.69 61.87 3die s THR 74 Cb -0.11 -1.29 -0.02 0.00 0.01 0.00 0.00 72.50 71.09 3die s THR 74 CO 0.17 0.43 -0.08 -0.76 -0.69 0.00 0.00 174.62 173.69 3die s LEU 75 N 0.13 2.92 -0.23 4.42 1.02 0.31 -5.00 118.68 122.25 3die s LEU 75 Ca -0.06 -0.29 -0.03 0.00 0.02 0.00 0.00 54.13 53.77 3die s LEU 75 Cb -0.13 -1.70 0.00 0.00 0.02 0.00 0.00 46.19 44.39 3die s LEU 75 CO 0.03 0.12 -0.05 -0.63 0.02 0.00 0.00 176.35 175.84 3die s ILE 76 N 0.65 3.21 -0.19 -0.59 1.01 -1.26 -0.45 121.20 123.58 3die s ILE 76 Ca -0.04 -0.65 -0.29 0.00 0.00 0.00 0.00 60.65 59.66 3die s ILE 76 Cb -0.15 -2.50 -0.00 0.00 0.01 0.00 0.00 42.46 39.81 3die s ILE 76 CO 0.02 0.36 1.15 -0.69 0.00 0.00 0.00 174.94 175.78 3die s VAL 77 N 1.43 4.48 -0.10 2.92 1.01 -0.41 -4.98 120.40 124.76 3die s VAL 77 Ca 0.04 1.79 -0.05 0.00 0.00 0.00 0.00 61.98 63.76 3die s VAL 77 Cb -0.15 -4.15 -0.04 0.00 0.00 0.00 0.00 36.38 32.04 3die s VAL 77 CO -0.04 -0.15 0.09 -0.36 0.00 0.00 0.00 175.10 174.64 3die s PHE 78 N 3.27 3.43 -0.21 5.22 0.08 -1.26 -0.07 117.98 128.45 3die s PHE 78 Ca 0.50 0.39 0.01 0.00 0.12 0.00 0.00 56.93 57.95 3die s PHE 78 Cb -0.19 -1.87 0.05 0.00 -0.57 0.00 0.00 43.02 40.44 3die s PHE 78 CO 0.11 0.63 -0.09 0.15 -0.10 0.00 0.00 175.22 175.92 3die s LYS 79 N -1.03 1.94 -1.44 0.44 3.01 0.40 -4.77 119.74 118.28 3die s LYS 79 Ca 0.15 -0.91 -0.10 0.00 -1.01 0.00 0.00 55.97 54.10 3die s LYS 79 Cb -0.12 -2.49 0.05 0.00 -1.01 0.00 0.00 37.83 34.27 3die s LYS 79 CO 0.04 -0.48 1.00 -0.25 0.51 0.00 0.00 175.35 176.18 3die n ASP 80 N 4.66 -4.61 0.00 2.83 8.00 -1.26 -1.88 116.55 124.29 3die n ASP 80 Ca -0.14 -0.71 0.00 0.00 0.71 0.00 0.00 54.79 54.65 3die n ASP 80 Cb 0.46 -4.27 0.00 0.00 -0.02 0.00 0.00 41.12 37.29 3die n ASP 80 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3die n GLY 81 N -1.74 1.35 3.54 0.44 0.00 -1.26 -5.03 105.19 102.49 3die n GLY 81 Ca -0.03 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.65 3die n GLY 81 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 3die s GLN 82 N -0.25 3.31 0.12 1.61 0.00 -0.79 -5.05 119.66 118.60 3die s GLN 82 Ca 0.00 -0.53 -0.31 0.00 -0.00 0.00 0.00 55.36 54.52 3die s GLN 82 Cb 0.00 -2.79 -0.08 0.00 0.00 0.00 0.00 33.01 30.14 3die s GLN 82 CO 0.00 0.42 1.42 -1.25 0.00 0.00 0.00 175.29 175.88 3die s PRO 83 N -0.13 4.30 0.00 9.60 0.04 -1.26 -0.45 135.00 147.10 3die s PRO 83 Ca 0.02 2.12 0.00 0.00 0.04 0.00 0.00 61.00 63.18 3die s PRO 83 Cb -0.13 -3.26 0.00 0.00 0.04 0.00 0.00 34.50 31.15 3die s PRO 83 CO 0.03 -0.48 0.00 1.33 0.04 0.00 0.00 177.00 177.92 3die n VAL 84 N 4.01 0.00 -3.46 -0.36 0.24 0.91 -4.89 118.33 114.78 3die n VAL 84 Ca 0.12 -0.32 -0.11 0.00 -2.04 0.00 0.00 64.34 61.98 3die n VAL 84 Cb 0.42 0.87 -0.02 0.00 -1.47 0.00 0.00 33.84 33.64 3die n VAL 84 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 3die s ASP 85 N -1.00 -0.53 -0.06 -1.34 -1.08 -1.15 -4.99 116.67 106.51 3die s ASP 85 Ca 0.00 -0.04 -0.05 0.00 -0.52 0.00 0.00 52.55 51.94 3die s ASP 85 Cb 0.00 0.59 0.02 0.00 -1.46 0.00 0.00 42.92 42.07 3die s ASP 85 CO 0.00 -0.96 0.16 -0.75 0.52 0.00 0.00 175.17 174.14 3die s LYS 86 N -3.70 0.17 -0.10 4.34 2.20 -1.26 -1.29 119.74 120.09 3die s LYS 86 Ca 0.02 0.25 0.02 0.00 -0.36 0.00 0.00 55.97 55.91 3die s LYS 86 Cb -0.01 0.04 0.01 0.00 -1.51 0.00 0.00 37.83 36.36 3die s LYS 86 CO -0.11 -0.05 -0.17 0.08 -0.36 0.00 0.00 175.35 174.74 3die s VAL 87 N 0.30 1.59 -0.21 4.02 1.01 0.40 -5.00 120.40 122.51 3die s VAL 87 Ca -0.02 -0.71 -0.08 0.00 0.00 0.00 0.00 61.98 61.17 3die s VAL 87 Cb -0.03 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.88 3die s VAL 87 CO -0.01 0.46 0.08 -0.69 0.00 0.00 0.00 175.10 174.94 3die s VAL 88 N 0.83 4.76 0.00 2.92 1.01 -1.26 -0.53 120.40 128.13 3die s VAL 88 Ca -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 61.98 61.85 3die s VAL 88 Cb -0.16 -3.18 0.00 0.00 0.00 0.00 0.00 36.38 33.05 3die s VAL 88 CO 0.01 0.41 0.00 0.61 0.00 0.00 0.00 175.10 176.13 3die n GLY 89 N 3.98 -0.57 3.73 4.51 0.00 0.52 -4.90 105.19 112.46 3die n GLY 89 Ca -0.16 -1.74 -0.42 0.00 0.00 0.00 0.00 46.02 43.70 3die n GLY 89 CO 0.00 0.00 0.00 0.33 0.00 0.00 0.00 173.32 173.65 3die n PHE 90 N -0.61 2.71 -3.97 1.61 7.35 -1.26 -4.88 117.46 118.41 3die n PHE 90 Ca 0.00 0.35 -0.09 0.00 -0.76 0.00 0.00 57.45 56.95 3die n PHE 90 Cb 0.00 -2.54 -0.11 0.00 0.35 0.00 0.00 39.48 37.17 3die n PHE 90 CO 0.00 0.00 0.00 -0.65 -0.76 0.00 0.00 176.76 175.35 3die s GLN 91 N -0.97 0.28 0.89 -4.13 -1.52 -1.26 -5.13 119.66 107.82 3die s GLN 91 Ca 0.61 -0.55 -0.11 0.00 -1.95 0.00 0.00 55.36 53.37 3die s GLN 91 Cb -0.52 0.10 0.13 0.00 -0.22 0.00 0.00 33.01 32.49 3die s GLN 91 CO 0.53 -0.05 1.15 -2.14 -0.25 0.00 0.00 175.29 174.54 3die s PRO 92 N -1.31 1.21 0.18 2.91 0.02 -1.26 -4.83 135.00 131.92 3die s PRO 92 Ca -0.14 1.56 -0.13 0.00 0.02 0.00 0.00 61.00 62.31 3die s PRO 92 Cb -0.09 -1.75 0.13 0.00 0.02 0.00 0.00 34.50 32.82 3die s PRO 92 CO -0.01 -2.49 1.79 -0.22 -0.33 0.00 0.00 177.00 175.73 3die h LYS 93 N -1.65 0.49 -0.87 5.54 3.64 -2.00 -2.46 116.57 119.25 3die h LYS 93 Ca -0.44 -0.03 0.11 0.00 -1.27 0.00 0.00 60.65 59.02 3die h LYS 93 Cb 1.27 -0.11 -0.08 0.00 -0.41 0.00 0.00 32.23 32.90 3die h LYS 93 CO 0.43 0.32 0.51 1.49 -2.27 0.00 0.00 179.45 179.93 3die h GLU 94 N 0.50 0.80 -0.21 1.90 4.81 -1.99 -0.44 114.58 119.94 3die h GLU 94 Ca 0.22 -0.05 -0.07 0.00 -0.13 0.00 0.00 59.36 59.33 3die h GLU 94 Cb 0.13 -0.18 -0.00 0.00 0.63 0.00 0.00 28.75 29.32 3die h GLU 94 CO -0.15 0.53 -0.16 -0.91 -0.73 0.00 0.00 179.01 177.59 3die h ASN 95 N 0.82 0.51 -0.74 1.04 2.35 -1.82 -2.21 115.58 115.53 3die h ASN 95 Ca 0.43 -0.45 -0.04 0.00 -0.55 0.00 0.00 56.30 55.70 3die h ASN 95 Cb 0.43 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.62 3die h ASN 95 CO -0.26 0.84 0.33 -0.07 -1.65 0.00 0.00 177.43 176.62 3die h LEU 96 N 0.17 1.01 -0.64 1.61 3.38 -1.11 -2.34 115.31 117.39 3die h LEU 96 Ca 0.04 -0.13 0.04 0.00 0.09 0.00 0.00 57.88 57.91 3die h LEU 96 Cb 0.68 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 41.12 3die h LEU 96 CO 0.04 0.88 0.38 0.00 0.09 0.00 0.00 178.44 179.83 3die h ALA 97 N 1.27 0.84 -0.99 1.53 0.00 -0.99 -1.26 119.26 119.66 3die h ALA 97 Ca 0.26 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.19 3die h ALA 97 Cb 0.16 -0.17 -0.06 0.00 0.00 0.00 0.00 17.79 17.72 3die h ALA 97 CO -0.03 0.11 0.65 1.05 0.00 0.00 0.00 179.25 181.03 3die h GLU 98 N 0.74 1.24 -0.30 0.00 9.09 -0.94 0.74 114.58 125.15 3die h GLU 98 Ca 0.27 -0.07 -0.02 0.00 0.05 0.00 0.00 59.36 59.58 3die h GLU 98 Cb 0.07 -0.28 -0.01 0.00 -1.65 0.00 0.00 28.75 26.88 3die h GLU 98 CO -0.13 0.82 0.11 0.28 0.05 0.00 0.00 179.01 180.15 3die h VAL 99 N 1.28 1.19 -0.72 -1.06 2.07 -0.92 -2.29 116.25 115.79 3die h VAL 99 Ca 0.39 -0.58 -0.02 0.00 0.82 0.00 0.00 66.70 67.31 3die h VAL 99 Cb -0.04 1.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.70 3die h VAL 99 CO -0.11 0.20 0.38 -0.07 0.02 0.00 0.00 177.57 177.98 3die h LEU 100 N 0.33 0.92 -1.48 2.57 3.38 -0.76 -2.93 115.31 117.34 3die h LEU 100 Ca 0.10 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.97 3die h LEU 100 Cb 0.20 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.69 3die h LEU 100 CO -0.01 0.77 0.36 0.44 0.09 0.00 0.00 178.44 180.10 3die h ASP 101 N 1.00 0.60 0.58 -0.43 3.32 -0.59 -1.51 116.42 119.40 3die h ASP 101 Ca 0.25 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.29 3die h ASP 101 Cb 0.07 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 39.47 3die h ASP 101 CO -0.04 0.43 0.00 0.11 -1.72 0.00 0.00 179.24 178.02 3die h LYS 102 N 0.71 0.00 -0.04 3.56 6.56 -1.22 -2.89 116.57 123.25 3die h LYS 102 Ca 0.20 0.00 0.00 0.00 -1.06 0.00 0.00 60.65 59.79 3die h LYS 102 Cb -0.04 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 31.62 3die h LYS 102 CO -0.05 0.00 0.00 0.72 -2.06 0.00 0.00 179.45 178.06 3die n HIS 103 N -2.94 0.04 1.94 -1.35 8.25 -0.60 -5.14 115.22 115.42 3die n HIS 103 Ca -0.01 -0.08 0.16 0.00 -0.26 0.00 0.00 57.72 57.53 3die n HIS 103 Cb 0.20 -0.01 0.90 0.00 1.12 0.00 0.00 29.99 32.20 3die n HIS 103 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26