#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 2.15 0.03 7.33 4.02 -1.26 -5.14 115.29 122.42 3die s HIS 0 Ca 0.00 -0.40 0.04 0.00 1.02 0.00 0.00 55.06 55.72 3die s HIS 0 Cb 0.00 -1.27 -0.02 0.00 -1.02 0.00 0.00 32.58 30.27 3die s HIS 0 CO 0.00 0.15 -0.12 1.41 1.02 0.00 0.00 174.74 177.20 3die s MET 1 N -1.36 0.84 0.32 1.40 -2.45 -1.26 -5.12 119.30 111.66 3die s MET 1 Ca 0.11 -0.64 -0.29 0.00 -1.25 0.00 0.00 55.69 53.62 3die s MET 1 Cb -0.10 -0.81 -0.10 0.00 1.25 0.00 0.00 34.83 35.08 3die s MET 1 CO 0.03 0.20 1.23 0.00 1.05 0.00 0.00 175.02 177.53 3die s ALA 2 N -0.74 3.45 -0.08 4.11 0.00 -1.26 -4.98 121.76 122.26 3die s ALA 2 Ca 0.01 1.13 -0.26 0.00 0.00 0.00 0.00 51.96 52.83 3die s ALA 2 Cb -0.07 -3.42 -0.03 0.00 0.00 0.00 0.00 23.12 19.60 3die s ALA 2 CO 0.01 -0.48 0.84 0.42 0.00 0.00 0.00 175.76 176.55 3die s ILE 3 N -1.16 4.93 0.06 0.00 -1.09 -1.26 -5.03 121.20 117.65 3die s ILE 3 Ca 0.48 1.71 -0.31 0.00 -2.23 0.00 0.00 60.65 60.31 3die s ILE 3 Cb -0.37 -4.17 -0.06 0.00 -1.58 0.00 0.00 42.46 36.29 3die s ILE 3 CO 0.48 0.14 1.19 -0.69 -1.23 0.00 0.00 174.94 174.83 3die s VAL 4 N 1.33 4.07 0.20 2.92 1.01 -1.26 -5.02 120.40 123.65 3die s VAL 4 Ca 0.43 1.49 -0.29 0.00 0.00 0.00 0.00 61.98 63.60 3die s VAL 4 Cb -0.18 -3.95 -0.08 0.00 0.00 0.00 0.00 36.38 32.16 3die s VAL 4 CO 0.19 0.12 0.93 -0.75 0.00 0.00 0.00 175.10 175.59 3die s LYS 5 N 1.05 4.79 0.09 2.72 2.47 -1.26 -5.08 119.74 124.52 3die s LYS 5 Ca 0.58 1.44 0.06 0.00 -1.56 0.00 0.00 55.97 56.50 3die s LYS 5 Cb -0.29 -3.30 -0.03 0.00 -1.46 0.00 0.00 37.83 32.74 3die s LYS 5 CO 0.29 0.45 -0.16 0.54 0.16 0.00 0.00 175.35 176.63 3die s VAL 6 N -0.88 1.37 0.37 4.02 0.11 -1.26 -5.09 120.40 119.03 3die s VAL 6 Ca 0.42 -1.47 0.04 0.00 -2.93 0.00 0.00 61.98 58.03 3die s VAL 6 Cb -0.25 -1.33 -0.03 0.00 -1.53 0.00 0.00 36.38 33.23 3die s VAL 6 CO 0.31 -0.21 0.13 0.42 -3.33 0.00 0.00 175.10 172.42 3die s THR 7 N -1.41 0.61 0.36 5.04 -4.23 -1.26 -4.98 115.64 109.77 3die s THR 7 Ca 0.03 -2.00 0.07 0.00 -1.18 0.00 0.00 61.69 58.61 3die s THR 7 Cb -0.09 -2.47 0.30 0.00 1.34 0.00 0.00 72.50 71.59 3die s THR 7 CO 0.03 0.00 1.93 0.44 -0.54 0.00 0.00 174.62 176.48 3die h ASP 8 N 1.96 0.67 -0.22 3.99 3.32 -2.02 -1.21 116.42 122.91 3die h ASP 8 Ca -0.35 0.02 -0.13 0.00 0.02 0.00 0.00 57.03 56.58 3die h ASP 8 Cb 1.26 -0.12 -0.01 0.00 0.22 0.00 0.00 39.33 40.68 3die h ASP 8 CO 0.57 0.40 -0.31 0.00 -1.72 0.00 0.00 179.24 178.18 3die h ALA 9 N 1.60 0.81 -0.04 3.45 0.00 -2.05 -3.36 119.26 119.67 3die h ALA 9 Ca 0.36 -0.41 0.00 0.00 0.00 0.00 0.00 54.91 54.86 3die h ALA 9 Cb 0.42 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.08 3die h ALA 9 CO -0.14 0.64 0.00 -0.40 0.00 0.00 0.00 179.25 179.36 3die n ASP 10 N -4.07 1.69 -0.27 0.00 5.68 -1.05 -4.65 116.55 113.88 3die n ASP 10 Ca -0.01 -1.52 0.05 0.00 -0.50 0.00 0.00 54.79 52.81 3die n ASP 10 Cb 0.48 -0.03 0.19 0.00 -1.14 0.00 0.00 41.12 40.62 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 0.53 0.61 -0.49 2.11 3.57 -1.38 -0.24 116.94 121.66 3die h PHE 11 Ca 0.00 0.03 -0.00 0.00 3.53 0.00 0.00 57.97 61.53 3die h PHE 11 Cb 0.32 -0.16 -0.02 0.00 2.79 0.00 0.00 35.95 38.88 3die h PHE 11 CO 0.03 0.13 0.31 0.38 -2.23 0.00 0.00 178.31 176.92 3die h ASP 12 N 0.53 0.58 1.01 0.41 2.03 -1.85 0.28 116.42 119.41 3die h ASP 12 Ca 0.42 -0.02 -0.16 0.00 -0.73 0.00 0.00 57.03 56.54 3die h ASP 12 Cb 0.59 -0.14 -0.03 0.00 -0.83 0.00 0.00 39.33 38.92 3die h ASP 12 CO -0.37 0.44 -1.05 0.28 -1.03 0.00 0.00 179.24 177.51 3die h SER 13 N 0.67 0.00 0.16 4.15 0.02 -1.42 -3.39 113.55 113.74 3die h SER 13 Ca 0.18 0.00 -0.35 0.00 -0.84 0.00 0.00 61.79 60.78 3die h SER 13 Cb -0.04 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.45 3die h SER 13 CO -0.04 0.63 -2.13 0.29 -1.14 0.00 0.00 176.83 174.45 3die n LYS 14 N -3.08 0.68 -3.57 3.45 4.76 -0.40 -4.78 118.16 115.22 3die n LYS 14 Ca -0.05 0.18 -0.41 0.00 -2.87 0.00 0.00 58.31 55.17 3die n LYS 14 Cb 0.83 -1.64 -0.09 0.00 -1.84 0.00 0.00 35.03 32.28 3die n LYS 14 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3die s VAL 15 N -2.54 4.19 0.00 -0.18 1.01 0.05 -4.75 120.40 118.19 3die s VAL 15 Ca -0.18 -1.68 0.00 0.00 0.00 0.00 0.00 61.98 60.12 3die s VAL 15 Cb 0.07 -3.71 0.00 0.00 0.00 0.00 0.00 36.38 32.75 3die s VAL 15 CO 0.76 -0.69 0.00 1.21 0.00 0.00 0.00 175.10 176.37 3die n GLU 16 N 4.90 0.00 -4.04 2.72 2.13 -1.26 -4.73 120.64 120.36 3die n GLU 16 Ca -0.08 0.00 -0.15 0.00 0.66 0.00 0.00 57.16 57.59 3die n GLU 16 Cb 0.41 -0.14 -0.15 0.00 0.27 0.00 0.00 31.44 31.83 3die n GLU 16 CO 0.00 0.00 0.00 0.45 -0.41 0.00 0.00 177.13 177.17 3die s SER 17 N -2.67 0.41 0.00 4.31 0.15 -1.26 -5.11 113.70 109.52 3die s SER 17 Ca 0.00 -0.06 0.00 0.00 0.70 0.00 0.00 55.95 56.59 3die s SER 17 Cb 0.00 -0.08 0.00 0.00 -1.71 0.00 0.00 66.02 64.23 3die s SER 17 CO 0.00 0.02 0.00 0.61 1.20 0.00 0.00 173.24 175.07 3die n GLY 18 N 3.21 -2.84 3.73 9.45 0.00 -1.26 -4.84 105.19 112.63 3die n GLY 18 Ca -0.15 -1.86 -0.39 0.00 0.00 0.00 0.00 46.02 43.62 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 -0.58 5.01 -0.10 1.61 1.01 -1.26 -5.04 120.40 121.05 3die s VAL 19 Ca 0.00 1.39 -0.04 0.00 0.00 0.00 0.00 61.98 63.33 3die s VAL 19 Cb 0.00 -4.01 0.05 0.00 0.00 0.00 0.00 36.38 32.42 3die s VAL 19 CO 0.00 0.29 0.20 -1.10 0.00 0.00 0.00 175.10 174.49 3die s GLN 20 N 0.56 0.10 -0.20 2.72 -0.21 -1.26 -5.14 119.66 116.24 3die s GLN 20 Ca 0.36 0.56 -0.06 0.00 0.02 0.00 0.00 55.36 56.24 3die s GLN 20 Cb -0.18 -0.17 -0.03 0.00 1.00 0.00 0.00 33.01 33.63 3die s GLN 20 CO 0.18 -0.25 0.04 -1.17 -2.12 0.00 0.00 175.29 171.97 3die s LEU 21 N 1.90 3.53 -0.17 2.90 2.96 -1.26 -5.09 118.68 123.45 3die s LEU 21 Ca -0.02 -0.08 -0.01 0.00 -0.22 0.00 0.00 54.13 53.79 3die s LEU 21 Cb -0.12 -1.90 -0.01 0.00 0.50 0.00 0.00 46.19 44.66 3die s LEU 21 CO -0.07 0.09 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.25 3die s VAL 22 N 0.86 2.96 -0.46 1.68 1.01 -1.26 -5.07 120.40 120.12 3die s VAL 22 Ca 0.02 -0.66 -0.21 0.00 0.00 0.00 0.00 61.98 61.14 3die s VAL 22 Cb -0.14 -2.28 0.03 0.00 0.00 0.00 0.00 36.38 33.99 3die s VAL 22 CO 0.02 0.49 0.68 -0.62 0.00 0.00 0.00 175.10 175.67 3die s ASP 23 N 0.93 6.31 -0.43 3.32 2.15 -1.26 -5.02 116.67 122.67 3die s ASP 23 Ca -0.02 -0.44 -0.22 0.00 0.43 0.00 0.00 52.55 52.30 3die s ASP 23 Cb -0.15 -2.33 0.02 0.00 -0.30 0.00 0.00 42.92 40.16 3die s ASP 23 CO -0.01 -0.85 0.72 -0.36 -0.17 0.00 0.00 175.17 174.50 3die s PHE 24 N 2.92 3.04 0.31 -5.34 0.08 -1.26 -5.01 117.98 112.72 3die s PHE 24 Ca 0.22 0.12 0.07 0.00 0.12 0.00 0.00 56.93 57.47 3die s PHE 24 Cb -0.15 -3.50 -0.03 0.00 -0.57 0.00 0.00 43.02 38.78 3die s PHE 24 CO 0.18 -0.90 0.25 -2.67 -0.10 0.00 0.00 175.22 171.98 3die n TRP 25 N 6.49 -0.68 -3.54 0.36 4.27 -1.26 -5.19 117.44 117.89 3die n TRP 25 Ca 0.01 -2.61 -0.09 0.00 -3.89 0.00 0.00 57.50 50.92 3die n TRP 25 Cb 0.48 0.25 -0.02 0.00 -1.36 0.00 0.00 31.31 30.66 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 -3.25 -1.63 -0.04 -1.67 0.00 -1.26 -5.05 121.76 108.86 3die s ALA 26 Ca 0.36 0.52 -0.24 0.00 0.00 0.00 0.00 51.96 52.60 3die s ALA 26 Cb 0.02 0.70 -0.22 0.00 0.00 0.00 0.00 23.12 23.62 3die s ALA 26 CO 0.25 -0.81 1.09 1.15 0.00 0.00 0.00 175.76 177.45 3die h THR 27 N 2.00 1.51 -2.17 0.00 2.02 -2.06 -3.46 112.91 110.76 3die h THR 27 Ca -0.27 -1.75 -0.49 0.00 0.77 0.00 0.00 66.41 64.67 3die h THR 27 Cb 1.27 2.58 -0.04 0.00 -1.74 0.00 0.00 68.15 70.23 3die h THR 27 CO 0.32 0.48 -0.50 0.00 0.37 0.00 0.00 175.52 176.20 3die s ALA 28 N -3.42 3.69 -1.06 6.16 0.00 -1.26 -5.05 121.76 120.82 3die s ALA 28 Ca -0.16 -1.39 -0.14 0.00 0.00 0.00 0.00 51.96 50.27 3die s ALA 28 Cb 0.01 -1.40 0.19 0.00 0.00 0.00 0.00 23.12 21.93 3die s ALA 28 CO 0.73 0.23 1.19 0.00 0.00 0.00 0.00 175.76 177.91 3die h GLY 30 N 8.93 0.47 1.72 0.00 0.00 -1.96 -2.30 103.07 109.92 3die h GLY 30 Ca 0.22 -0.02 0.01 0.00 0.00 0.00 0.00 47.33 47.53 3die h GLY 30 CO 1.09 -0.04 0.18 -2.55 0.00 0.00 0.00 176.54 175.22 3die h PRO 31 N 0.21 0.33 -0.42 4.80 0.11 -1.89 -0.92 132.00 134.22 3die h PRO 31 Ca 0.19 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 66.27 3die h PRO 31 Cb 0.23 -0.08 -0.02 0.00 0.11 0.00 0.00 31.00 31.24 3die h PRO 31 CO -0.25 0.22 0.21 0.00 -0.21 0.00 0.00 178.00 177.97 3die h LYS 33 N 0.55 1.02 -0.17 0.00 2.10 -0.82 -2.80 116.57 116.44 3die h LYS 33 Ca 0.15 -0.16 -0.11 0.00 -2.00 0.00 0.00 60.65 58.52 3die h LYS 33 Cb 0.11 -0.18 -0.01 0.00 -0.90 0.00 0.00 32.23 31.25 3die h LYS 33 CO -0.02 0.82 -0.38 0.52 -2.00 0.00 0.00 179.45 178.39 3die h MET 34 N 1.01 0.37 0.00 0.07 2.86 -0.98 -3.20 114.93 115.06 3die h MET 34 Ca 0.24 -0.17 -0.05 0.00 -2.06 0.00 0.00 59.70 57.66 3die h MET 34 Cb 0.17 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 31.81 3die h MET 34 CO -0.02 0.70 -0.40 0.97 1.06 0.00 0.00 176.91 179.22 3die h ILE 35 N 0.32 0.34 -0.03 -1.22 2.10 -1.21 -3.39 117.51 114.43 3die h ILE 35 Ca 0.03 -1.51 0.00 0.00 1.08 0.00 0.00 64.86 64.47 3die h ILE 35 Cb 0.81 2.10 -0.00 0.00 -1.09 0.00 0.00 36.82 38.63 3die h ILE 35 CO 0.06 0.20 0.01 0.00 -1.08 0.00 0.00 178.15 177.34 3die h ALA 36 N 1.78 0.03 -0.04 0.18 0.00 -1.49 -1.52 119.26 118.21 3die h ALA 36 Ca -0.01 0.00 -0.08 0.00 0.00 0.00 0.00 54.91 54.82 3die h ALA 36 Cb 1.18 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.95 3die h ALA 36 CO 0.03 -0.47 -0.33 -1.00 0.00 0.00 0.00 179.25 177.47 3die h PRO 37 N 0.03 0.07 -0.49 0.00 0.13 -1.75 -1.11 132.00 128.87 3die h PRO 37 Ca 0.01 -0.02 0.04 0.00 -0.87 0.00 0.00 66.00 65.16 3die h PRO 37 Cb -0.00 -0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.08 3die h PRO 37 CO -0.01 0.39 0.24 0.28 -0.23 0.00 0.00 178.00 178.68 3die h VAL 38 N 0.06 0.95 -0.46 1.56 2.07 -1.66 -1.49 116.25 117.28 3die h VAL 38 Ca 0.01 -0.16 -0.08 0.00 0.82 0.00 0.00 66.70 67.28 3die h VAL 38 Cb 0.62 0.43 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 3die h VAL 38 CO 0.05 0.09 -0.05 -0.07 0.02 0.00 0.00 177.57 177.60 3die h LEU 39 N 0.48 0.76 -0.82 2.57 3.38 -0.79 -1.21 115.31 119.68 3die h LEU 39 Ca 0.22 -0.20 -0.04 0.00 0.09 0.00 0.00 57.88 57.94 3die h LEU 39 Cb 0.13 -0.20 -0.04 0.00 0.09 0.00 0.00 40.66 40.64 3die h LEU 39 CO -0.16 0.86 0.33 -0.33 0.09 0.00 0.00 178.44 179.23 3die h GLU 40 N 0.72 1.20 -0.42 1.13 5.08 -0.95 0.92 114.58 122.26 3die h GLU 40 Ca 0.13 -0.21 -0.12 0.00 -1.00 0.00 0.00 59.36 58.16 3die h GLU 40 Cb 0.51 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 3die h GLU 40 CO 0.03 0.96 -0.23 0.93 -1.00 0.00 0.00 179.01 179.70 3die h GLU 41 N 1.17 0.86 -0.68 2.33 5.08 -0.98 -2.62 114.58 119.74 3die h GLU 41 Ca 0.27 -0.36 -0.05 0.00 -1.00 0.00 0.00 59.36 58.22 3die h GLU 41 Cb 0.20 -0.03 -0.03 0.00 0.50 0.00 0.00 28.75 29.39 3die h GLU 41 CO -0.02 1.00 0.23 1.25 -1.00 0.00 0.00 179.01 180.46 3die h LEU 42 N 0.74 0.98 -0.57 1.33 5.85 -0.89 -1.48 115.31 121.27 3die h LEU 42 Ca 0.10 -0.20 0.04 0.00 0.84 0.00 0.00 57.88 58.66 3die h LEU 42 Cb 0.77 -0.26 -0.04 0.00 0.37 0.00 0.00 40.66 41.50 3die h LEU 42 CO 0.06 0.92 0.33 0.00 -0.34 0.00 0.00 178.44 179.41 3die h ALA 43 N 1.10 0.74 -0.13 1.25 0.00 -0.69 0.34 119.26 121.87 3die h ALA 43 Ca 0.22 0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.13 3die h ALA 43 Cb 0.28 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.93 3die h ALA 43 CO -0.01 0.02 0.07 0.00 0.00 0.00 0.00 179.25 179.33 3die h ALA 44 N 1.28 0.16 -0.40 0.00 0.00 -1.18 -1.88 119.26 117.23 3die h ALA 44 Ca 0.24 -0.05 0.02 0.00 0.00 0.00 0.00 54.91 55.12 3die h ALA 44 Cb 0.08 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 3die h ALA 44 CO -0.13 -0.30 0.27 -0.44 0.00 0.00 0.00 179.25 178.64 3die h ASP 45 N 0.11 0.40 -0.45 0.00 3.32 -0.77 -2.85 116.42 116.17 3die h ASP 45 Ca 0.04 -0.01 0.00 0.00 0.02 0.00 0.00 57.03 57.09 3die h ASP 45 Cb 0.07 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 39.53 3die h ASP 45 CO -0.01 0.28 0.00 -1.22 -1.72 0.00 0.00 179.24 176.57 3die n TYR 46 N -4.48 1.14 -1.67 4.55 4.01 0.06 -5.01 117.16 115.76 3die n TYR 46 Ca 0.04 -0.68 -0.46 0.00 -0.16 0.00 0.00 57.90 56.63 3die n TYR 46 Cb 0.12 -0.24 -0.04 0.00 -0.31 0.00 0.00 39.34 38.87 3die n TYR 46 CO 0.00 0.00 0.00 0.39 -0.46 0.00 0.00 176.86 176.79 3die n GLU 47 N 0.41 2.11 -0.82 -0.72 4.71 -0.72 -0.72 120.64 124.89 3die n GLU 47 Ca 0.21 0.76 0.00 0.00 -0.01 0.00 0.00 57.16 58.13 3die n GLU 47 Cb 0.82 -2.53 0.00 0.00 -1.01 0.00 0.00 31.44 28.72 3die n GLU 47 CO 0.00 0.00 0.00 0.41 0.09 0.00 0.00 177.13 177.63 3die n GLY 48 N 3.38 1.09 0.02 0.62 0.00 -1.26 -4.80 105.19 104.24 3die n GLY 48 Ca 0.17 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.16 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 0.78 -3.73 1.61 5.02 0.10 -5.08 118.16 114.86 3die n LYS 49 Ca 0.00 0.02 -0.13 0.00 -2.02 0.00 0.00 58.31 56.18 3die n LYS 49 Cb 0.00 -1.08 -0.08 0.00 -0.02 0.00 0.00 35.03 33.85 3die n LYS 49 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3die s ALA 50 N -2.08 -0.86 0.05 7.82 0.00 -0.87 -5.07 121.76 120.75 3die s ALA 50 Ca -0.05 0.30 0.03 0.00 0.00 0.00 0.00 51.96 52.24 3die s ALA 50 Cb 0.01 0.18 -0.04 0.00 0.00 0.00 0.00 23.12 23.28 3die s ALA 50 CO 0.10 -0.34 0.04 -0.51 0.00 0.00 0.00 175.76 175.05 3die s ASP 51 N -1.63 5.30 -0.16 0.00 1.01 -1.26 -4.57 116.67 115.36 3die s ASP 51 Ca -0.10 -0.03 0.01 0.00 0.71 0.00 0.00 52.55 53.15 3die s ASP 51 Cb -0.03 -1.39 0.01 0.00 1.01 0.00 0.00 42.92 42.52 3die s ASP 51 CO 0.01 0.22 -0.19 -0.63 0.21 0.00 0.00 175.17 174.79 3die s ILE 52 N -1.25 2.24 0.25 0.77 -1.09 -1.26 -5.09 121.20 115.77 3die s ILE 52 Ca 0.24 -0.91 0.06 0.00 -2.23 0.00 0.00 60.65 57.82 3die s ILE 52 Cb -0.12 -1.92 -0.05 0.00 -1.58 0.00 0.00 42.46 38.79 3die s ILE 52 CO 0.16 0.53 -0.07 -0.76 -1.23 0.00 0.00 174.94 173.58 3die s LEU 53 N 0.97 2.45 0.01 2.97 1.43 -1.26 -5.07 118.68 120.17 3die s LEU 53 Ca -0.03 -1.16 0.00 0.00 -1.03 0.00 0.00 54.13 51.92 3die s LEU 53 Cb -0.15 -0.57 -0.01 0.00 0.03 0.00 0.00 46.19 45.50 3die s LEU 53 CO -0.05 -0.34 -0.02 -1.59 0.23 0.00 0.00 176.35 174.58 3die s LYS 54 N -3.74 0.16 -0.11 1.70 -2.85 -1.26 -5.11 119.74 108.54 3die s LYS 54 Ca 0.28 -0.20 -0.01 0.00 -1.00 0.00 0.00 55.97 55.04 3die s LYS 54 Cb 0.03 -0.06 0.03 0.00 -2.06 0.00 0.00 37.83 35.77 3die s LYS 54 CO 0.10 0.01 -0.07 -1.17 0.10 0.00 0.00 175.35 174.32 3die s LEU 55 N -0.42 1.15 -0.37 2.77 0.20 -1.26 -5.10 118.68 115.65 3die s LEU 55 Ca -0.04 -0.31 -0.29 0.00 0.69 0.00 0.00 54.13 54.19 3die s LEU 55 Cb -0.03 -0.81 0.01 0.00 -0.43 0.00 0.00 46.19 44.93 3die s LEU 55 CO -0.00 -0.13 1.30 -0.62 -0.29 0.00 0.00 176.35 176.61 3die s ASP 56 N 1.73 6.56 0.43 3.68 -1.08 -1.26 -4.91 116.67 121.82 3die s ASP 56 Ca 0.05 0.95 0.19 0.00 -0.52 0.00 0.00 52.55 53.22 3die s ASP 56 Cb -0.13 -2.54 0.98 0.00 -1.46 0.00 0.00 42.92 39.77 3die s ASP 56 CO -0.08 -1.22 1.90 -0.37 0.52 0.00 0.00 175.17 175.92 3die h VAL 57 N 6.17 0.92 -0.05 1.11 -1.51 -1.99 -2.57 116.25 118.33 3die h VAL 57 Ca -0.26 -1.02 -0.12 0.00 -1.23 0.00 0.00 66.70 64.07 3die h VAL 57 Cb 1.09 1.60 -0.01 0.00 -2.13 0.00 0.00 31.29 31.84 3die h VAL 57 CO 1.07 0.26 -0.52 0.44 -1.23 0.00 0.00 177.57 177.59 3die h ASP 58 N 0.00 0.14 0.46 4.19 3.32 -2.01 -3.09 116.42 119.43 3die h ASP 58 Ca -0.00 -0.07 0.00 0.00 0.02 0.00 0.00 57.03 56.98 3die h ASP 58 Cb 0.58 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.08 3die h ASP 58 CO 0.03 0.64 -0.66 -0.62 -1.72 0.00 0.00 179.24 176.91 3die n GLU 59 N -3.93 0.07 -3.23 3.56 1.02 -1.00 -4.61 120.64 112.52 3die n GLU 59 Ca -0.02 0.01 -0.25 0.00 -0.02 0.00 0.00 57.16 56.89 3die n GLU 59 Cb 0.54 -1.53 -0.07 0.00 -0.02 0.00 0.00 31.44 30.36 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 -1.63 0.66 0.22 1.62 3.02 -1.03 -4.98 115.26 113.13 3die n ASN 60 Ca 0.05 -2.79 0.06 0.00 -0.03 0.00 0.00 54.58 51.87 3die n ASN 60 Cb 0.36 -0.64 0.50 0.00 -0.61 0.00 0.00 39.78 39.39 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 4.08 0.00 0.09 3.52 0.13 -1.82 -2.73 132.00 135.27 3die h PRO 61 Ca 0.09 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.22 3die h PRO 61 Cb 0.85 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.98 3die h PRO 61 CO 0.51 0.25 -0.04 0.77 -0.23 0.00 0.00 178.00 179.25 3die h SER 62 N 0.00 -0.11 -0.43 1.44 0.02 -1.93 -0.97 113.55 111.57 3die h SER 62 Ca -0.00 -0.17 -0.14 0.00 -0.84 0.00 0.00 61.79 60.63 3die h SER 62 Cb 0.50 0.03 -0.01 0.00 0.14 0.00 0.00 62.40 63.05 3die h SER 62 CO 0.03 0.11 -0.28 0.74 -1.14 0.00 0.00 176.83 176.29 3die h THR 63 N -0.33 1.27 -0.85 -2.27 2.02 -1.97 -0.96 112.91 109.84 3die h THR 63 Ca -0.01 -1.45 0.04 0.00 0.77 0.00 0.00 66.41 65.76 3die h THR 63 Cb 0.27 1.26 -0.05 0.00 -1.74 0.00 0.00 68.15 67.90 3die h THR 63 CO 0.02 0.49 0.54 0.00 0.37 0.00 0.00 175.52 176.94 3die h ALA 64 N 0.82 1.12 -0.20 6.16 0.00 -1.39 -2.37 119.26 123.40 3die h ALA 64 Ca 0.09 -0.03 -0.06 0.00 0.00 0.00 0.00 54.91 54.91 3die h ALA 64 Cb 0.87 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.37 3die h ALA 64 CO 0.08 0.36 -0.12 0.00 0.00 0.00 0.00 179.25 179.57 3die h ALA 65 N 1.36 0.28 -0.82 0.00 0.00 -1.05 -2.56 119.26 116.48 3die h ALA 65 Ca 0.34 -0.30 0.15 0.00 0.00 0.00 0.00 54.91 55.10 3die h ALA 65 Cb 0.04 -0.07 -0.10 0.00 0.00 0.00 0.00 17.79 17.67 3die h ALA 65 CO -0.13 0.13 0.39 -0.22 0.00 0.00 0.00 179.25 179.42 3die h LYS 66 N 0.11 0.53 -0.66 0.00 3.64 -0.92 -2.28 116.57 116.99 3die h LYS 66 Ca 0.04 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.39 3die h LYS 66 Cb 0.62 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.32 3die h LYS 66 CO 0.03 0.35 0.00 0.66 -2.27 0.00 0.00 179.45 178.22 3die n TYR 67 N -4.93 0.91 -3.62 1.91 4.01 -0.91 -4.96 117.16 109.57 3die n TYR 67 Ca 0.16 -0.45 -0.20 0.00 -0.16 0.00 0.00 57.90 57.25 3die n TYR 67 Cb 0.44 -0.01 0.05 0.00 -0.31 0.00 0.00 39.34 39.50 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 1.41 -5.09 -2.51 -0.72 0.28 -0.86 -4.91 120.64 108.24 3die n GLU 68 Ca 0.22 0.68 -0.43 0.00 -0.16 0.00 0.00 57.16 57.47 3die n GLU 68 Cb 0.57 -5.33 -0.02 0.00 1.43 0.00 0.00 31.44 28.09 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 -3.58 4.39 -0.02 3.84 1.01 -1.03 -4.87 120.40 120.14 3die s VAL 69 Ca 0.03 1.65 0.01 0.00 0.00 0.00 0.00 61.98 63.67 3die s VAL 69 Cb -0.01 -4.16 -0.01 0.00 0.00 0.00 0.00 36.38 32.20 3die s VAL 69 CO 0.79 -0.26 0.03 0.23 0.00 0.00 0.00 175.10 175.89 3die n MET 70 N 6.70 4.58 -3.35 2.72 2.81 -1.26 -4.95 117.12 124.37 3die n MET 70 Ca 0.13 -0.00 -0.09 0.00 -1.81 0.00 0.00 57.70 55.93 3die n MET 70 Cb 0.46 -0.69 0.01 0.00 -0.71 0.00 0.00 33.22 32.28 3die n MET 70 CO 0.00 0.00 0.00 -1.13 1.51 0.00 0.00 175.97 176.35 3die n SER 71 N -1.18 -1.58 -3.74 7.83 3.41 -1.26 -5.19 113.62 111.90 3die n SER 71 Ca 0.00 -2.39 -0.12 0.00 -0.26 0.00 0.00 58.87 56.10 3die n SER 71 Cb 0.01 2.72 -0.11 0.00 -0.26 0.00 0.00 64.21 66.58 3die n SER 71 CO 0.00 0.00 0.00 0.27 -0.16 0.00 0.00 175.04 175.15 3die s ILE 72 N -2.45 -0.01 0.57 -1.33 -4.36 -1.26 -3.80 121.20 108.56 3die s ILE 72 Ca 0.17 0.03 -0.12 0.00 -0.26 0.00 0.00 60.65 60.47 3die s ILE 72 Cb -0.03 -0.50 -0.05 0.00 1.25 0.00 0.00 42.46 43.13 3die s ILE 72 CO 0.12 0.01 0.99 -2.16 0.24 0.00 0.00 174.94 174.14 3die s PRO 73 N 0.50 3.72 -0.06 0.37 0.04 -1.26 -4.71 135.00 133.59 3die s PRO 73 Ca -0.03 0.77 0.04 0.00 0.04 0.00 0.00 61.00 61.82 3die s PRO 73 Cb -0.04 -2.13 -0.00 0.00 0.04 0.00 0.00 34.50 32.37 3die s PRO 73 CO -0.03 -0.42 -0.18 0.99 0.04 0.00 0.00 177.00 177.40 3die s THR 74 N -2.93 1.55 -0.15 1.26 2.01 -1.25 -0.87 115.64 115.26 3die s THR 74 Ca 0.56 -0.76 -0.01 0.00 0.31 0.00 0.00 61.69 61.78 3die s THR 74 Cb -0.11 -1.35 -0.01 0.00 0.01 0.00 0.00 72.50 71.04 3die s THR 74 CO 0.45 0.45 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.96 3die s LEU 75 N 0.20 2.80 -0.06 4.42 1.02 0.28 -4.98 118.68 122.35 3die s LEU 75 Ca -0.09 -0.32 0.05 0.00 0.02 0.00 0.00 54.13 53.79 3die s LEU 75 Cb -0.14 -1.65 -0.01 0.00 0.02 0.00 0.00 46.19 44.41 3die s LEU 75 CO 0.04 0.13 -0.24 -0.63 0.02 0.00 0.00 176.35 175.67 3die s ILE 76 N 0.58 2.19 -0.21 -0.59 1.01 -1.26 -0.53 121.20 122.39 3die s ILE 76 Ca -0.07 -1.02 -0.10 0.00 0.00 0.00 0.00 60.65 59.47 3die s ILE 76 Cb -0.15 -1.80 -0.05 0.00 0.01 0.00 0.00 42.46 40.46 3die s ILE 76 CO 0.03 0.57 0.14 -0.69 0.00 0.00 0.00 174.94 174.99 3die s VAL 77 N -0.15 5.39 -0.06 2.92 1.01 0.12 -5.00 120.40 124.63 3die s VAL 77 Ca -0.04 0.19 0.02 0.00 0.00 0.00 0.00 61.98 62.16 3die s VAL 77 Cb -0.14 -3.48 -0.03 0.00 0.00 0.00 0.00 36.38 32.73 3die s VAL 77 CO 0.04 0.41 -0.11 -0.36 0.00 0.00 0.00 175.10 175.07 3die s PHE 78 N 0.58 2.80 -0.14 5.22 0.08 -1.26 -0.05 117.98 125.20 3die s PHE 78 Ca 0.08 -0.09 0.01 0.00 0.12 0.00 0.00 56.93 57.05 3die s PHE 78 Cb -0.12 -1.66 0.02 0.00 -0.57 0.00 0.00 43.02 40.69 3die s PHE 78 CO 0.00 0.24 -0.15 0.21 -0.10 0.00 0.00 175.22 175.42 3die s LYS 79 N -0.75 2.37 -1.56 0.44 2.20 0.16 -4.76 119.74 117.84 3die s LYS 79 Ca 0.12 -0.59 -0.13 0.00 -0.36 0.00 0.00 55.97 55.00 3die s LYS 79 Cb -0.11 -2.12 0.10 0.00 -1.51 0.00 0.00 37.83 34.18 3die s LYS 79 CO 0.01 -0.20 0.84 -0.25 -0.36 0.00 0.00 175.35 175.39 3die n ASP 80 N 4.65 -3.59 0.00 1.43 8.00 -1.26 -1.60 116.55 124.17 3die n ASP 80 Ca -0.18 -0.88 0.00 0.00 0.71 0.00 0.00 54.79 54.44 3die n ASP 80 Cb 0.50 -3.44 0.00 0.00 -0.02 0.00 0.00 41.12 38.16 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 -1.62 0.91 3.55 0.44 0.00 -1.26 -5.03 105.19 102.18 3die n GLY 81 Ca -0.01 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.67 3die n GLY 81 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3die s GLN 82 N -0.01 3.06 0.07 1.61 -1.52 -0.63 -5.07 119.66 117.18 3die s GLN 82 Ca 0.00 -0.54 -0.31 0.00 -1.95 0.00 0.00 55.36 52.56 3die s GLN 82 Cb 0.00 -2.70 -0.08 0.00 -0.22 0.00 0.00 33.01 30.02 3die s GLN 82 CO 0.00 0.52 1.50 -1.25 -0.25 0.00 0.00 175.29 175.82 3die s PRO 83 N -0.42 4.25 0.00 2.91 0.04 -1.26 -0.66 135.00 139.86 3die s PRO 83 Ca 0.06 2.16 0.00 0.00 0.04 0.00 0.00 61.00 63.27 3die s PRO 83 Cb -0.12 -3.46 0.00 0.00 0.04 0.00 0.00 34.50 30.96 3die s PRO 83 CO 0.02 -0.60 0.20 1.33 0.04 0.00 0.00 177.00 177.99 3die n VAL 84 N 4.44 0.00 -3.61 -0.36 0.24 0.93 -4.90 118.33 115.07 3die n VAL 84 Ca 0.14 -0.49 -0.09 0.00 -2.04 0.00 0.00 64.34 61.86 3die n VAL 84 Cb 0.42 1.01 -0.06 0.00 -1.47 0.00 0.00 33.84 33.74 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 -0.58 -0.34 -0.04 -1.34 -1.08 -1.17 -4.99 116.67 107.14 3die s ASP 85 Ca 0.00 0.48 0.01 0.00 -0.52 0.00 0.00 52.55 52.52 3die s ASP 85 Cb 0.00 0.43 0.02 0.00 -1.46 0.00 0.00 42.92 41.91 3die s ASP 85 CO 0.00 -0.23 -0.02 -0.75 0.52 0.00 0.00 175.17 174.68 3die s LYS 86 N -0.62 0.59 -0.16 4.34 2.20 -1.26 0.15 119.74 124.98 3die s LYS 86 Ca 0.01 -0.03 0.00 0.00 -0.36 0.00 0.00 55.97 55.60 3die s LYS 86 Cb -0.02 -0.68 0.00 0.00 -1.51 0.00 0.00 37.83 35.62 3die s LYS 86 CO -0.03 -0.10 -0.16 0.08 -0.36 0.00 0.00 175.35 174.78 3die s VAL 87 N 0.95 2.61 -0.27 4.02 1.01 0.31 -5.00 120.40 124.03 3die s VAL 87 Ca -0.11 -0.79 -0.13 0.00 0.00 0.00 0.00 61.98 60.96 3die s VAL 87 Cb -0.14 -2.10 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 3die s VAL 87 CO -0.01 0.51 0.27 -0.69 0.00 0.00 0.00 175.10 175.19 3die s VAL 88 N 0.89 5.25 0.00 2.92 1.01 -1.26 -0.56 120.40 128.65 3die s VAL 88 Ca -0.04 0.35 0.00 0.00 0.00 0.00 0.00 61.98 62.29 3die s VAL 88 Cb -0.15 -3.60 0.00 0.00 0.00 0.00 0.00 36.38 32.63 3die s VAL 88 CO -0.01 0.21 0.00 0.61 0.00 0.00 0.00 175.10 175.91 3die n GLY 89 N 4.86 -0.39 3.69 4.51 0.00 -0.05 -4.91 105.19 112.90 3die n GLY 89 Ca -0.12 -1.78 -0.44 0.00 0.00 0.00 0.00 46.02 43.69 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 -0.40 2.42 -4.09 1.61 7.35 -1.26 -4.89 117.46 118.20 3die n PHE 90 Ca 0.00 0.32 -0.11 0.00 -0.76 0.00 0.00 57.45 56.90 3die n PHE 90 Cb 0.00 -2.53 -0.11 0.00 0.35 0.00 0.00 39.48 37.19 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 -0.04 0.61 0.82 -4.13 -1.52 -1.26 -5.12 119.66 109.01 3die s GLN 91 Ca 0.70 -0.96 -0.11 0.00 -1.95 0.00 0.00 55.36 53.04 3die s GLN 91 Cb -0.60 -0.18 0.08 0.00 -0.22 0.00 0.00 33.01 32.09 3die s GLN 91 CO 0.46 0.01 1.10 -1.25 -0.25 0.00 0.00 175.29 175.35 3die s PRO 92 N -2.46 1.86 0.24 2.91 0.04 -1.26 -4.83 135.00 131.51 3die s PRO 92 Ca -0.02 1.17 -0.04 0.00 0.04 0.00 0.00 61.00 62.15 3die s PRO 92 Cb -0.04 -1.85 0.39 0.00 0.04 0.00 0.00 34.50 33.04 3die s PRO 92 CO -0.02 -1.92 1.82 -0.22 0.04 0.00 0.00 177.00 176.70 3die h LYS 93 N -1.33 0.81 -0.79 4.56 3.64 -2.00 -2.36 116.57 119.10 3die h LYS 93 Ca -0.45 -0.05 -0.02 0.00 -1.27 0.00 0.00 60.65 58.87 3die h LYS 93 Cb 1.25 -0.18 -0.04 0.00 -0.41 0.00 0.00 32.23 32.84 3die h LYS 93 CO 0.50 0.54 0.43 0.93 -2.27 0.00 0.00 179.45 179.58 3die h GLU 94 N 0.84 1.10 -0.48 1.90 5.08 -1.99 0.11 114.58 121.15 3die h GLU 94 Ca 0.39 -0.13 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 3die h GLU 94 Cb 0.32 -0.22 -0.02 0.00 0.50 0.00 0.00 28.75 29.33 3die h GLU 94 CO -0.23 0.81 0.24 -0.91 -1.00 0.00 0.00 179.01 177.92 3die h ASN 95 N 1.11 0.62 -0.54 1.42 4.21 -1.80 -1.45 115.58 119.15 3die h ASN 95 Ca 0.28 -0.12 -0.11 0.00 1.21 0.00 0.00 56.30 57.56 3die h ASN 95 Cb 0.04 -0.16 -0.02 0.00 -1.12 0.00 0.00 38.32 37.06 3die h ASN 95 CO -0.04 0.57 -0.07 -0.07 -1.29 0.00 0.00 177.43 176.52 3die h LEU 96 N 0.63 1.01 -0.73 1.61 3.38 -1.21 -2.59 115.31 117.41 3die h LEU 96 Ca 0.17 -0.34 0.04 0.00 0.09 0.00 0.00 57.88 57.83 3die h LEU 96 Cb 0.11 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 40.53 3die h LEU 96 CO -0.02 1.11 0.45 0.00 0.09 0.00 0.00 178.44 180.07 3die h ALA 97 N 0.93 0.96 -0.49 1.53 0.00 -0.65 -1.26 119.26 120.28 3die h ALA 97 Ca 0.14 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 55.01 3die h ALA 97 Cb 0.64 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 3die h ALA 97 CO 0.04 0.21 0.19 1.05 0.00 0.00 0.00 179.25 180.74 3die h GLU 98 N 0.87 0.71 -0.20 0.00 9.09 -0.98 -1.03 114.58 123.03 3die h GLU 98 Ca 0.30 -0.10 -0.07 0.00 0.05 0.00 0.00 59.36 59.53 3die h GLU 98 Cb 0.06 -0.13 -0.00 0.00 -1.65 0.00 0.00 28.75 27.03 3die h GLU 98 CO -0.13 0.59 -0.16 0.28 0.05 0.00 0.00 179.01 179.64 3die h VAL 99 N 0.70 1.33 -0.51 -1.06 2.07 -1.05 -2.80 116.25 114.93 3die h VAL 99 Ca 0.17 -1.30 0.02 0.00 0.82 0.00 0.00 66.70 66.41 3die h VAL 99 Cb 0.16 1.74 -0.03 0.00 -1.52 0.00 0.00 31.29 31.64 3die h VAL 99 CO -0.01 0.39 0.31 -0.07 0.02 0.00 0.00 177.57 178.21 3die h LEU 100 N 0.13 0.51 -1.84 2.57 3.38 -0.94 -3.05 115.31 116.07 3die h LEU 100 Ca 0.03 0.00 0.06 0.00 0.09 0.00 0.00 57.88 58.06 3die h LEU 100 Cb 0.69 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.32 3die h LEU 100 CO 0.04 0.36 0.23 0.44 0.09 0.00 0.00 178.44 179.60 3die h ASP 101 N 0.62 0.18 0.23 -0.43 3.32 -1.10 -0.40 116.42 118.84 3die h ASP 101 Ca 0.20 -0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.24 3die h ASP 101 Cb 0.00 -0.04 -0.00 0.00 0.22 0.00 0.00 39.33 39.51 3die h ASP 101 CO -0.08 0.12 -0.07 0.11 -1.72 0.00 0.00 179.24 177.60 3die h LYS 102 N 0.20 0.00 -0.21 3.56 1.57 -1.38 -2.76 116.57 117.56 3die h LYS 102 Ca 0.15 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.93 3die h LYS 102 Cb 0.33 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.64 3die h LYS 102 CO -0.03 0.07 0.00 0.72 -0.57 0.00 0.00 179.45 179.64 3die n HIS 103 N -3.65 0.27 1.26 -1.35 8.25 -0.18 -5.14 115.22 114.68 3die n HIS 103 Ca -0.02 -0.37 0.13 0.00 -0.26 0.00 0.00 57.72 57.20 3die n HIS 103 Cb 0.17 -0.02 0.32 0.00 1.12 0.00 0.00 29.99 31.58 3die n HIS 103 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26