#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2a3s n SER 2 N 0.00 0.00 -3.84 -1.84 3.41 -1.26 -5.09 113.62 105.00 2a3s n SER 2 Ca 0.00 0.00 -0.30 0.00 -0.26 0.00 0.00 58.87 58.31 2a3s n SER 2 Cb 0.00 0.00 -0.10 0.00 -0.26 0.00 0.00 64.21 63.85 2a3s n SER 2 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2a3s n LYS 3 N 0.00 2.21 0.11 4.33 5.02 -1.26 -4.90 118.16 123.66 2a3s n LYS 3 Ca 0.00 -4.54 -0.04 0.00 -2.02 0.00 0.00 58.31 51.72 2a3s n LYS 3 Cb 0.00 -2.31 0.13 0.00 -0.02 0.00 0.00 35.03 32.83 2a3s n LYS 3 CO 0.00 0.00 0.00 -1.00 -0.52 0.00 0.00 177.40 175.88 2a3s h PRO 4 N 5.23 0.12 0.00 1.97 0.13 -1.98 -3.39 132.00 134.08 2a3s h PRO 4 Ca 0.16 -0.09 0.00 0.00 -0.87 0.00 0.00 66.00 65.21 2a3s h PRO 4 Cb 0.74 0.02 0.00 0.00 0.13 0.00 0.00 31.00 31.88 2a3s h PRO 4 CO 0.79 0.72 0.00 -0.35 -0.23 0.00 0.00 178.00 178.93 2a3s n PRO 5 N -3.81 0.00 -2.18 1.56 -0.04 -1.26 -3.27 135.00 125.99 2a3s n PRO 5 Ca -0.02 0.25 -0.29 0.00 -0.04 0.00 0.00 63.50 63.40 2a3s n PRO 5 Cb 0.64 -0.85 0.02 0.00 -0.04 0.00 0.00 33.50 33.27 2a3s n PRO 5 CO 0.00 0.00 0.00 0.71 -0.04 0.00 0.00 175.50 176.17 2a3s s TYR 6 N -0.80 3.46 0.00 0.54 2.02 -1.26 -1.95 117.35 119.36 2a3s s TYR 6 Ca 0.00 0.97 0.00 0.00 -0.37 0.00 0.00 57.07 57.67 2a3s s TYR 6 Cb 0.00 -2.70 0.00 0.00 -0.40 0.00 0.00 41.96 38.86 2a3s s TYR 6 CO 0.00 -0.72 0.00 0.45 -1.57 0.00 0.00 175.55 173.71 2a3s n SER 7 N -2.65 0.70 -3.85 2.29 2.88 -1.26 -4.84 113.62 106.89 2a3s n SER 7 Ca 0.04 -0.41 -0.42 0.00 -1.33 0.00 0.00 58.87 56.76 2a3s n SER 7 Cb 0.56 0.00 0.01 0.00 -0.75 0.00 0.00 64.21 64.03 2a3s n SER 7 CO 0.00 0.00 0.00 -1.22 -1.23 0.00 0.00 175.04 172.59 2a3s n TYR 8 N 0.00 2.47 0.00 0.66 4.02 -1.26 -3.20 117.16 119.84 2a3s n TYR 8 Ca 0.00 -2.62 0.00 0.00 -0.01 0.00 0.00 57.90 55.27 2a3s n TYR 8 Cb 0.00 -1.20 0.00 0.00 -0.02 0.00 0.00 39.34 38.12 2a3s n TYR 8 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2a3s n ALA 9 N 0.80 0.00 0.02 -0.72 0.00 -1.26 -4.89 120.51 114.45 2a3s n ALA 9 Ca 0.33 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.67 2a3s n ALA 9 Cb 0.31 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.62 2a3s n ALA 9 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 177.50 176.94 2a3s h GLN 10 N 0.00 0.05 -0.66 0.00 -0.00 -1.87 -3.09 115.11 109.55 2a3s h GLN 10 Ca 0.00 -0.09 0.16 0.00 -0.00 0.00 0.00 58.65 58.72 2a3s h GLN 10 Cb 0.00 0.03 -0.04 0.00 -0.00 0.00 0.00 27.48 27.48 2a3s h GLN 10 CO 0.00 0.77 0.45 1.25 -0.00 0.00 0.00 178.83 181.31 2a3s h LEU 11 N 0.01 0.19 -0.00 0.06 5.85 -1.87 0.27 115.31 119.81 2a3s h LEU 11 Ca -0.21 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.52 2a3s h LEU 11 Cb 1.95 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.95 2a3s h LEU 11 CO 0.11 0.10 -0.02 0.40 -0.34 0.00 0.00 178.44 178.68 2a3s h ILE 12 N 0.20 1.57 -0.99 4.05 1.08 -1.79 -2.67 117.51 118.96 2a3s h ILE 12 Ca 0.32 -1.71 0.23 0.00 -0.39 0.00 0.00 64.86 63.30 2a3s h ILE 12 Cb 0.97 2.73 -0.09 0.00 -3.07 0.00 0.00 36.82 37.36 2a3s h ILE 12 CO -0.06 0.45 0.63 0.58 -0.69 0.00 0.00 178.15 179.06 2a3s h VAL 13 N -0.70 0.62 0.00 1.67 2.07 -0.91 2.20 116.25 121.20 2a3s h VAL 13 Ca -0.00 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.33 2a3s h VAL 13 Cb 0.74 0.04 -0.00 0.00 -1.52 0.00 0.00 31.29 30.56 2a3s h VAL 13 CO 0.00 0.10 -0.06 0.06 0.02 0.00 0.00 177.57 177.70 2a3s h GLN 14 N 0.53 0.00 0.10 1.57 3.07 -1.26 -2.27 115.11 116.85 2a3s h GLN 14 Ca 0.56 0.00 -0.00 0.00 0.09 0.00 0.00 58.65 59.30 2a3s h GLN 14 Cb 1.22 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.78 2a3s h GLN 14 CO -0.31 0.06 -0.05 0.00 0.09 0.00 0.00 178.83 178.62 2a3s h ALA 15 N 1.94 -0.56 0.00 0.06 0.00 0.40 -3.21 119.26 117.90 2a3s h ALA 15 Ca -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.88 2a3s h ALA 15 Cb 0.83 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.67 2a3s h ALA 15 CO 0.01 -0.55 0.00 -0.84 0.00 0.00 0.00 179.25 177.87 2a3s h ILE 16 N -0.23 0.00 0.00 0.00 -0.00 -1.36 -1.16 117.51 114.75 2a3s h ILE 16 Ca -0.01 -0.13 0.00 0.00 -0.00 0.00 0.00 64.86 64.72 2a3s h ILE 16 Cb 0.10 1.07 0.00 0.00 -0.00 0.00 0.00 36.82 37.99 2a3s h ILE 16 CO 0.02 0.00 0.15 0.28 -0.00 0.00 0.00 178.15 178.60 2a3s h SER 17 N 0.00 0.00 0.48 2.16 0.02 -1.40 0.81 113.55 115.62 2a3s h SER 17 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2a3s h SER 17 Cb 0.13 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.67 2a3s h SER 17 CO 0.00 0.00 -1.23 -1.54 -1.14 0.00 0.00 176.83 172.92 2a3s n SER 18 N -2.68 0.55 -4.76 3.07 3.41 -0.44 -4.92 113.62 107.84 2a3s n SER 18 Ca -0.02 -0.04 -0.40 0.00 -0.26 0.00 0.00 58.87 58.15 2a3s n SER 18 Cb 0.19 0.96 0.02 0.00 -0.26 0.00 0.00 64.21 65.13 2a3s n SER 18 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2a3s s ALA 19 N -3.31 3.19 0.15 7.33 0.00 0.28 -4.89 121.76 124.52 2a3s s ALA 19 Ca 0.00 1.47 -0.25 0.00 0.00 0.00 0.00 51.96 53.19 2a3s s ALA 19 Cb 0.13 -3.60 0.01 0.00 0.00 0.00 0.00 23.12 19.66 2a3s s ALA 19 CO 0.82 -1.25 1.61 0.37 0.00 0.00 0.00 175.76 177.31 2a3s h GLN 20 N 2.20 -0.33 0.00 0.00 4.15 -1.87 -3.37 115.11 115.89 2a3s h GLN 20 Ca -0.51 0.02 0.00 0.00 0.77 0.00 0.00 58.65 58.93 2a3s h GLN 20 Cb 1.27 0.07 0.00 0.00 0.21 0.00 0.00 27.48 29.04 2a3s h GLN 20 CO 0.61 -0.22 0.00 -0.25 -1.93 0.00 0.00 178.83 177.04 2a3s n ASP 21 N -5.41 0.00 0.00 -0.69 9.92 -1.26 -5.01 116.55 114.10 2a3s n ASP 21 Ca -0.02 0.06 0.00 0.00 -0.53 0.00 0.00 54.79 54.30 2a3s n ASP 21 Cb 0.33 -0.12 0.00 0.00 -0.64 0.00 0.00 41.12 40.68 2a3s n ASP 21 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 2a3s n ARG 22 N -1.34 0.00 -4.22 -1.24 1.74 -1.26 -5.03 116.66 105.31 2a3s n ARG 22 Ca 0.00 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.95 2a3s n ARG 22 Cb 0.00 0.00 -0.10 0.00 -1.02 0.00 0.00 32.46 31.34 2a3s n ARG 22 CO 0.00 0.00 0.00 1.14 -1.52 0.00 0.00 177.63 177.25 2a3s s GLN 23 N 0.00 1.01 -0.04 5.56 -2.07 -1.26 -3.14 119.66 119.72 2a3s s GLN 23 Ca 0.00 -1.45 -0.09 0.00 -1.82 0.00 0.00 55.36 52.00 2a3s s GLN 23 Cb 0.00 -0.36 0.01 0.00 -1.09 0.00 0.00 33.01 31.57 2a3s s GLN 23 CO 0.00 -0.03 0.20 -0.51 -1.32 0.00 0.00 175.29 173.63 2a3s s LEU 24 N -3.13 1.26 0.64 2.60 1.43 -0.24 -4.66 118.68 116.58 2a3s s LEU 24 Ca 0.18 0.14 -0.11 0.00 -1.03 0.00 0.00 54.13 53.31 2a3s s LEU 24 Cb 0.05 0.81 -0.03 0.00 0.03 0.00 0.00 46.19 47.05 2a3s s LEU 24 CO 0.00 -0.25 1.04 0.42 0.23 0.00 0.00 176.35 177.80 2a3s s THR 25 N -0.69 4.45 0.55 5.49 -4.23 -1.26 -2.37 115.64 117.58 2a3s s THR 25 Ca -0.08 0.80 0.33 0.00 -1.18 0.00 0.00 61.69 61.56 2a3s s THR 25 Cb -0.04 -3.75 0.50 0.00 1.34 0.00 0.00 72.50 70.54 2a3s s THR 25 CO 0.01 -1.04 1.85 -0.07 -0.54 0.00 0.00 174.62 174.83 2a3s h LEU 26 N -0.42 0.00 -3.31 4.79 3.38 -1.92 1.25 115.31 119.08 2a3s h LEU 26 Ca -0.44 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.36 2a3s h LEU 26 Cb 1.20 0.00 -0.10 0.00 0.09 0.00 0.00 40.66 41.85 2a3s h LEU 26 CO 0.61 0.00 0.21 -1.20 0.09 0.00 0.00 178.44 178.16 2a3s n SER 27 N -4.15 4.39 -0.11 -0.43 7.64 -1.26 -4.15 113.62 115.55 2a3s n SER 27 Ca 0.20 -2.98 -0.20 0.00 1.01 0.00 0.00 58.87 56.90 2a3s n SER 27 Cb 1.05 -0.70 -0.07 0.00 -1.01 0.00 0.00 64.21 63.48 2a3s n SER 27 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2a3s n GLY 28 N -0.02 -0.45 0.36 0.23 0.00 0.43 -2.99 105.19 102.75 2a3s n GLY 28 Ca 0.33 -0.20 0.18 0.00 0.00 0.00 0.00 46.02 46.33 2a3s n GLY 28 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 2a3s h ILE 29 N -0.93 0.73 0.00 -0.61 -0.00 -1.73 0.22 117.51 115.20 2a3s h ILE 29 Ca -0.39 0.00 -0.00 0.00 -0.00 0.00 0.00 64.86 64.47 2a3s h ILE 29 Cb 1.31 0.78 0.00 0.00 -0.00 0.00 0.00 36.82 38.90 2a3s h ILE 29 CO -0.23 0.00 -0.00 1.88 -0.00 0.00 0.00 178.15 179.79 2a3s h TYR 30 N 0.00 -0.00 0.00 2.19 0.05 -1.75 -2.97 116.97 114.49 2a3s h TYR 30 Ca 0.20 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.98 2a3s h TYR 30 Cb 0.83 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.58 2a3s h TYR 30 CO 0.00 0.55 0.13 0.00 -1.05 0.00 0.00 178.16 177.79 2a3s h ALA 31 N -0.44 1.11 0.10 3.88 0.00 -1.27 -0.06 119.26 122.58 2a3s h ALA 31 Ca -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2a3s h ALA 31 Cb 0.56 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.35 2a3s h ALA 31 CO 0.00 -0.11 -0.05 1.25 0.00 0.00 0.00 179.25 180.34 2a3s h HIS 32 N 0.00 -0.13 -0.93 0.00 -0.00 -0.57 -2.02 115.15 111.50 2a3s h HIS 32 Ca 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 60.37 60.39 2a3s h HIS 32 Cb 0.25 0.04 -0.05 0.00 -0.00 0.00 0.00 27.41 27.66 2a3s h HIS 32 CO 0.00 -0.08 0.62 0.97 -0.00 0.00 0.00 177.93 179.43 2a3s h ILE 33 N -0.48 1.20 -0.58 6.26 2.10 -1.31 0.46 117.51 125.16 2a3s h ILE 33 Ca -0.01 -0.42 -0.07 0.00 1.08 0.00 0.00 64.86 65.43 2a3s h ILE 33 Cb 0.11 -0.13 -0.02 0.00 -1.09 0.00 0.00 36.82 35.69 2a3s h ILE 33 CO 0.02 0.22 0.06 0.71 -1.08 0.00 0.00 178.15 178.09 2a3s h THR 34 N 1.22 1.25 0.00 2.19 1.35 -1.14 2.48 112.91 120.26 2a3s h THR 34 Ca 0.36 -1.01 -0.16 0.00 -0.55 0.00 0.00 66.41 65.05 2a3s h THR 34 Cb -0.07 0.74 -0.03 0.00 -1.73 0.00 0.00 68.15 67.06 2a3s h THR 34 CO -0.09 0.37 -1.11 0.50 -0.25 0.00 0.00 175.52 174.93 2a3s h LYS 35 N 0.89 0.00 0.00 4.72 3.64 -0.70 -3.37 116.57 121.76 2a3s h LYS 35 Ca 0.18 0.00 -0.13 0.00 -1.27 0.00 0.00 60.65 59.43 2a3s h LYS 35 Cb 0.43 0.00 -0.02 0.00 -0.41 0.00 0.00 32.23 32.23 2a3s h LYS 35 CO 0.01 0.41 -1.95 0.72 -2.27 0.00 0.00 179.45 176.38 2a3s n HIS 36 N -3.03 0.00 -4.06 1.91 8.25 0.16 -4.90 115.22 113.54 2a3s n HIS 36 Ca -0.06 0.00 -0.34 0.00 -0.26 0.00 0.00 57.72 57.06 2a3s n HIS 36 Cb 0.82 -0.58 -0.14 0.00 1.12 0.00 0.00 29.99 31.21 2a3s n HIS 36 CO 0.00 0.00 0.00 -0.47 0.64 0.00 0.00 176.34 176.51 2a3s s TYR 37 N -2.88 2.90 -0.23 4.41 5.04 0.83 -4.97 117.35 122.45 2a3s s TYR 37 Ca -0.07 -1.04 0.18 0.00 -2.44 0.00 0.00 57.07 53.70 2a3s s TYR 37 Cb 0.09 -2.03 0.23 0.00 0.35 0.00 0.00 41.96 40.59 2a3s s TYR 37 CO 0.71 -0.55 1.53 -1.00 -1.34 0.00 0.00 175.55 174.90 2a3s h PRO 38 N 7.89 0.00 -0.21 4.97 0.13 -1.83 -3.23 132.00 139.72 2a3s h PRO 38 Ca -0.40 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.74 2a3s h PRO 38 Cb 1.16 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.28 2a3s h PRO 38 CO 0.61 0.31 0.14 -0.92 -0.23 0.00 0.00 178.00 177.91 2a3s h TYR 39 N 0.00 0.20 -3.36 1.56 3.20 -1.93 -3.39 116.97 113.25 2a3s h TYR 39 Ca -0.00 0.00 -0.57 0.00 3.14 0.00 0.00 58.73 61.30 2a3s h TYR 39 Cb 1.21 -0.07 -0.07 0.00 1.54 0.00 0.00 36.73 39.33 2a3s h TYR 39 CO 0.00 0.12 -0.02 0.71 -1.64 0.00 0.00 178.16 177.33 2a3s s TYR 40 N -5.23 3.50 0.02 -3.82 1.51 -1.22 -4.74 117.35 107.38 2a3s s TYR 40 Ca -0.06 1.01 0.00 0.00 -1.01 0.00 0.00 57.07 57.01 2a3s s TYR 40 Cb 0.17 -2.68 0.00 0.00 -0.11 0.00 0.00 41.96 39.34 2a3s s TYR 40 CO 0.70 0.07 0.00 -2.13 -1.11 0.00 0.00 175.55 173.08 2a3s n ARG 41 N 3.99 0.00 -2.09 -0.62 0.63 -1.26 -4.79 116.66 112.52 2a3s n ARG 41 Ca -0.04 0.00 -0.40 0.00 -0.92 0.00 0.00 57.85 56.49 2a3s n ARG 41 Cb 0.51 0.00 0.03 0.00 0.45 0.00 0.00 32.46 33.46 2a3s n ARG 41 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 2a3s n THR 42 N -2.22 4.08 0.00 5.15 -2.24 -1.26 -4.86 114.28 112.93 2a3s n THR 42 Ca 0.00 -4.67 0.00 0.00 -2.27 0.00 0.00 64.05 57.11 2a3s n THR 42 Cb 0.00 -1.31 0.00 0.00 -2.10 0.00 0.00 70.33 66.92 2a3s n THR 42 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2a3s n ALA 43 N -0.44 0.00 -1.78 6.98 0.00 -1.26 -5.05 120.51 118.96 2a3s n ALA 43 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.96 2a3s n ALA 43 Cb 0.25 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.70 2a3s n ALA 43 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2a3s n ASP 44 N 0.00 0.00 -3.55 0.00 5.68 -1.26 -4.96 116.55 112.46 2a3s n ASP 44 Ca 0.00 -1.34 -0.41 0.00 -0.50 0.00 0.00 54.79 52.54 2a3s n ASP 44 Cb 0.00 -0.07 -0.01 0.00 -1.14 0.00 0.00 41.12 39.90 2a3s n ASP 44 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 2a3s n LYS 45 N 0.00 3.90 0.00 0.11 4.76 -1.26 -3.79 118.16 121.88 2a3s n LYS 45 Ca 0.00 -2.99 0.00 0.00 -2.87 0.00 0.00 58.31 52.45 2a3s n LYS 45 Cb 0.57 -2.83 0.00 0.00 -1.84 0.00 0.00 35.03 30.93 2a3s n LYS 45 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44 2a3s n GLY 46 N 2.81 -2.44 0.26 0.72 0.00 -1.26 -4.95 105.19 100.33 2a3s n GLY 46 Ca 0.61 0.81 0.07 0.00 0.00 0.00 0.00 46.02 47.51 2a3s n GLY 46 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 173.32 173.43 2a3s h TRP 47 N 0.00 0.05 0.00 1.61 5.08 -1.96 -2.05 115.95 118.69 2a3s h TRP 47 Ca 0.00 0.00 0.00 0.00 1.08 0.00 0.00 58.89 59.97 2a3s h TRP 47 Cb 0.00 -0.02 0.00 0.00 -3.00 0.00 0.00 29.16 26.14 2a3s h TRP 47 CO 0.00 0.06 0.00 0.94 -1.28 0.00 0.00 178.44 178.16 2a3s n GLN 48 N -4.51 0.00 0.21 0.12 -0.06 -1.25 0.63 117.38 112.53 2a3s n GLN 48 Ca -0.02 0.80 0.15 0.00 -2.00 0.00 0.00 57.00 55.93 2a3s n GLN 48 Cb 0.11 -1.42 0.63 0.00 -4.06 0.00 0.00 30.24 25.49 2a3s n GLN 48 CO 0.00 0.00 0.00 -0.91 -0.20 0.00 0.00 177.06 175.95 2a3s h ASN 49 N 0.00 0.00 0.45 1.69 -0.26 -1.84 -3.21 115.58 112.41 2a3s h ASN 49 Ca 0.00 0.00 -0.02 0.00 -0.56 0.00 0.00 56.30 55.72 2a3s h ASN 49 Cb 0.00 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.26 2a3s h ASN 49 CO 0.00 0.00 -0.22 -1.28 -1.06 0.00 0.00 177.43 174.87 2a3s h SER 50 N 0.00 -0.52 -0.60 5.81 0.87 0.04 -2.43 113.55 116.72 2a3s h SER 50 Ca 0.00 0.02 0.08 0.00 -1.23 0.00 0.00 61.79 60.65 2a3s h SER 50 Cb 0.40 0.13 -0.10 0.00 -0.44 0.00 0.00 62.40 62.39 2a3s h SER 50 CO 0.00 -0.19 -0.50 0.40 -0.53 0.00 0.00 176.83 176.01 2a3s h ILE 51 N -0.96 0.04 -0.79 2.23 1.08 0.19 2.32 117.51 121.61 2a3s h ILE 51 Ca -0.06 0.00 0.19 0.00 -0.39 0.00 0.00 64.86 64.60 2a3s h ILE 51 Cb 0.47 0.04 -0.13 0.00 -3.07 0.00 0.00 36.82 34.13 2a3s h ILE 51 CO 0.10 0.00 0.16 -0.09 -0.69 0.00 0.00 178.15 177.64 2a3s h ARG 52 N -0.24 0.21 0.00 2.37 1.12 -1.64 1.27 114.38 117.47 2a3s h ARG 52 Ca 0.15 -0.01 -0.10 0.00 -1.11 0.00 0.00 59.98 58.90 2a3s h ARG 52 Cb 0.55 -0.05 -0.01 0.00 -0.01 0.00 0.00 29.97 30.45 2a3s h ARG 52 CO -0.71 0.14 -0.48 1.25 -3.11 0.00 0.00 179.97 177.06 2a3s h HIS 53 N 0.22 0.00 -0.13 2.20 2.76 0.38 -2.99 115.15 117.58 2a3s h HIS 53 Ca 0.46 0.00 -0.09 0.00 -2.20 0.00 0.00 60.37 58.55 2a3s h HIS 53 Cb 0.85 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.81 2a3s h HIS 53 CO -0.30 0.48 -0.26 -0.91 -1.30 0.00 0.00 177.93 175.65 2a3s h ASN 54 N 0.00 0.46 0.70 3.26 2.35 1.28 -0.52 115.58 123.10 2a3s h ASN 54 Ca -0.00 -0.56 0.00 0.00 -0.55 0.00 0.00 56.30 55.19 2a3s h ASN 54 Cb 1.10 -0.13 0.00 0.00 0.05 0.00 0.00 38.32 39.34 2a3s h ASN 54 CO 0.06 0.93 0.00 0.18 -1.65 0.00 0.00 177.43 176.95 2a3s n LEU 55 N -4.44 0.11 -0.08 1.61 7.99 0.13 0.03 117.00 122.36 2a3s n LEU 55 Ca -0.07 0.52 -0.22 0.00 -0.01 0.00 0.00 56.01 56.23 2a3s n LEU 55 Cb 0.45 -0.50 -0.12 0.00 -0.11 0.00 0.00 43.42 43.14 2a3s n LEU 55 CO 0.41 -0.22 -0.63 -1.20 -1.51 0.00 0.00 177.39 174.24 2a3s n SER 56 N -1.62 1.93 0.06 -1.43 7.64 -1.09 -3.17 113.62 115.94 2a3s n SER 56 Ca 0.04 0.36 -0.06 0.00 1.01 0.00 0.00 58.87 60.23 2a3s n SER 56 Cb 0.23 -0.93 -0.10 0.00 -1.01 0.00 0.00 64.21 62.40 2a3s n SER 56 CO 0.00 0.00 0.00 0.17 -3.01 0.00 0.00 175.04 172.20 2a3s h LEU 57 N -0.72 0.00 -9.23 -3.43 8.10 -1.05 -3.47 115.31 105.52 2a3s h LEU 57 Ca -0.38 0.00 -0.60 0.00 0.11 0.00 0.00 57.88 57.01 2a3s h LEU 57 Cb 1.51 0.00 0.16 0.00 -0.44 0.00 0.00 40.66 41.89 2a3s h LEU 57 CO -0.14 0.91 -0.71 0.59 -4.11 0.00 0.00 178.44 174.97 2a3s n ASN 58 N -3.26 -2.08 0.03 0.17 5.03 0.10 -4.85 115.26 110.40 2a3s n ASN 58 Ca -0.03 0.77 0.12 0.00 0.87 0.00 0.00 54.58 56.31 2a3s n ASN 58 Cb 0.92 -1.01 0.19 0.00 -1.02 0.00 0.00 39.78 38.86 2a3s n ASN 58 CO 0.00 0.00 0.00 -2.11 -1.83 0.00 0.00 177.26 173.32 2a3s n ARG 59 N 0.80 0.15 -0.00 3.52 1.85 -1.26 -3.93 116.66 117.80 2a3s n ARG 59 Ca 0.10 0.03 0.05 0.00 -1.00 0.00 0.00 57.85 57.04 2a3s n ARG 59 Cb 0.44 -1.59 -0.06 0.00 -1.05 0.00 0.00 32.46 30.20 2a3s n ARG 59 CO 0.00 0.00 0.00 2.48 -0.01 0.00 0.00 177.63 180.10 2a3s n TYR 60 N -1.80 0.00 -3.56 2.89 4.11 -1.26 -4.98 117.16 112.56 2a3s n TYR 60 Ca 0.04 0.00 -0.21 0.00 -0.00 0.00 0.00 57.90 57.73 2a3s n TYR 60 Cb 0.39 -0.01 -0.01 0.00 -0.00 0.00 0.00 39.34 39.71 2a3s n TYR 60 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 176.86 176.80 2a3s s PHE 61 N -2.01 3.29 0.30 -3.48 0.08 -1.25 0.11 117.98 115.01 2a3s s PHE 61 Ca 0.04 -0.02 -0.06 0.00 0.12 0.00 0.00 56.93 57.00 2a3s s PHE 61 Cb 0.08 -1.88 -0.00 0.00 -0.57 0.00 0.00 43.02 40.64 2a3s s PHE 61 CO 0.43 0.11 0.46 0.96 -0.10 0.00 0.00 175.22 177.08 2a3s s ILE 62 N -2.18 0.00 0.23 0.64 -5.25 0.70 -4.74 121.20 110.60 2a3s s ILE 62 Ca 0.41 -1.54 0.11 0.00 -0.99 0.00 0.00 60.65 58.64 2a3s s ILE 62 Cb -0.09 -2.50 -0.05 0.00 2.95 0.00 0.00 42.46 42.77 2a3s s ILE 62 CO 0.32 0.00 -0.17 -0.54 -1.79 0.00 0.00 174.94 172.76 2a3s s LYS 63 N -3.41 1.78 -0.60 0.37 -0.14 -1.26 -2.12 119.74 114.36 2a3s s LYS 63 Ca 0.28 -1.55 0.04 0.00 -1.36 0.00 0.00 55.97 53.38 2a3s s LYS 63 Cb -0.00 -1.92 0.16 0.00 -1.68 0.00 0.00 37.83 34.39 2a3s s LYS 63 CO 0.15 0.38 0.41 0.08 -0.76 0.00 0.00 175.35 175.61 2a3s s VAL 64 N -2.06 2.17 0.00 3.17 1.01 0.02 -4.82 120.40 119.89 2a3s s VAL 64 Ca 0.26 -3.66 0.00 0.00 0.00 0.00 0.00 61.98 58.59 2a3s s VAL 64 Cb -0.07 -2.45 0.00 0.00 0.00 0.00 0.00 36.38 33.86 2a3s s VAL 64 CO 0.14 -1.02 0.03 -0.81 0.00 0.00 0.00 175.10 173.44 2a3s n PRO 65 N 2.44 0.00 0.00 2.72 -0.04 -1.26 -4.17 135.00 134.69 2a3s n PRO 65 Ca 0.19 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.65 2a3s n PRO 65 Cb 0.37 -0.51 0.00 0.00 -0.04 0.00 0.00 33.50 33.32 2a3s n PRO 65 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35 2a3s n ARG 66 N -0.49 0.00 -3.27 0.54 1.85 -1.26 -4.99 116.66 109.04 2a3s n ARG 66 Ca 0.00 0.00 -0.22 0.00 -1.00 0.00 0.00 57.85 56.63 2a3s n ARG 66 Cb 0.00 0.00 0.05 0.00 -1.05 0.00 0.00 32.46 31.46 2a3s n ARG 66 CO 0.00 0.00 0.00 0.45 -0.01 0.00 0.00 177.63 178.07 2a3s s SER 67 N -1.96 4.92 -1.21 2.89 0.15 -1.26 -5.00 113.70 112.22 2a3s s SER 67 Ca 0.00 -1.01 -0.04 0.00 0.70 0.00 0.00 55.95 55.60 2a3s s SER 67 Cb 0.00 0.45 0.17 0.00 -1.71 0.00 0.00 66.02 64.94 2a3s s SER 67 CO 0.00 -1.35 2.25 1.67 1.20 0.00 0.00 173.24 177.01 2a3s n GLN 68 N -2.16 4.73 -4.43 5.44 7.27 -1.26 -4.92 117.38 122.05 2a3s n GLN 68 Ca 0.12 -3.75 -0.21 0.00 0.07 0.00 0.00 57.00 53.23 2a3s n GLN 68 Cb 0.63 -2.57 -0.14 0.00 2.41 0.00 0.00 30.24 30.57 2a3s n GLN 68 CO 0.00 0.00 0.00 -1.21 0.07 0.00 0.00 177.06 175.92 2a3s s GLU 69 N -2.07 1.03 0.07 3.69 2.02 -1.26 -5.05 118.70 117.13 2a3s s GLU 69 Ca 0.50 -0.77 -0.27 0.00 0.02 0.00 0.00 54.97 54.46 2a3s s GLU 69 Cb 0.20 -1.06 -0.17 0.00 0.10 0.00 0.00 34.13 33.20 2a3s s GLU 69 CO -0.11 0.27 1.61 0.93 0.02 0.00 0.00 175.26 177.97 2a3s h GLU 70 N 4.99 -0.33 -6.56 1.61 3.07 -2.05 -3.41 114.58 111.90 2a3s h GLU 70 Ca -0.39 0.02 -0.52 0.00 -0.50 0.00 0.00 59.36 57.98 2a3s h GLU 70 Cb 1.17 0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 29.14 2a3s h GLU 70 CO 0.44 -0.16 0.38 -1.25 -1.40 0.00 0.00 179.01 177.02 2a3s s PRO 71 N -5.82 4.66 0.00 2.33 0.04 -1.26 -4.90 135.00 130.05 2a3s s PRO 71 Ca -0.15 1.49 0.00 0.00 0.04 0.00 0.00 61.00 62.39 2a3s s PRO 71 Cb 0.04 -3.37 0.00 0.00 0.04 0.00 0.00 34.50 31.21 2a3s s PRO 71 CO 0.63 0.15 0.00 0.41 0.04 0.00 0.00 177.00 178.23 2a3s n GLY 72 N 2.34 -0.01 3.33 0.56 0.00 -1.26 -5.06 105.19 105.10 2a3s n GLY 72 Ca 0.03 0.52 -0.12 0.00 0.00 0.00 0.00 46.02 46.46 2a3s n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2a3s s LYS 73 N 1.92 1.03 0.06 1.61 1.02 -1.26 -5.16 119.74 118.97 2a3s s LYS 73 Ca 0.00 -0.53 -0.11 0.00 0.02 0.00 0.00 55.97 55.36 2a3s s LYS 73 Cb 0.00 0.46 -0.06 0.00 -0.52 0.00 0.00 37.83 37.71 2a3s s LYS 73 CO 0.00 -0.39 0.40 0.20 -0.92 0.00 0.00 175.35 174.64 2a3s s GLY 74 N -2.45 2.36 0.00 -3.33 0.00 -1.26 -4.61 107.32 98.03 2a3s s GLY 74 Ca -0.01 -0.36 0.00 0.00 0.00 0.00 0.00 44.72 44.35 2a3s s GLY 74 CO -0.08 -0.12 0.00 -1.14 0.00 0.00 0.00 173.10 171.77 2a3s n SER 75 N 1.06 0.00 -4.32 1.64 3.41 -1.26 -5.10 113.62 109.05 2a3s n SER 75 Ca -0.09 0.00 -0.33 0.00 -0.26 0.00 0.00 58.87 58.19 2a3s n SER 75 Cb 0.52 0.01 -0.15 0.00 -0.26 0.00 0.00 64.21 64.33 2a3s n SER 75 CO 0.00 0.00 0.00 0.12 -0.16 0.00 0.00 175.04 175.00 2a3s s PHE 76 N -0.08 2.74 0.40 7.33 2.19 -1.26 -2.99 117.98 126.30 2a3s s PHE 76 Ca 0.00 -0.78 0.04 0.00 0.33 0.00 0.00 56.93 56.51 2a3s s PHE 76 Cb 0.00 -1.81 -0.04 0.00 -1.31 0.00 0.00 43.02 39.86 2a3s s PHE 76 CO 0.00 -0.29 0.07 1.67 1.83 0.00 0.00 175.22 178.51 2a3s s TRP 77 N 0.37 1.93 0.27 10.12 1.48 -1.00 -0.80 118.94 131.32 2a3s s TRP 77 Ca -0.13 -1.06 -0.10 0.00 -1.06 0.00 0.00 56.10 53.75 2a3s s TRP 77 Cb -0.16 -1.34 0.04 0.00 -1.16 0.00 0.00 33.47 30.85 2a3s s TRP 77 CO 0.06 -0.03 0.54 2.89 -4.06 0.00 0.00 176.95 176.35 2a3s n ARG 78 N -0.89 0.77 -4.31 3.25 1.85 -0.90 -1.07 116.66 115.35 2a3s n ARG 78 Ca -0.07 -1.51 -0.25 0.00 -1.00 0.00 0.00 57.85 55.03 2a3s n ARG 78 Cb 0.66 1.89 -0.08 0.00 -1.05 0.00 0.00 32.46 33.87 2a3s n ARG 78 CO 0.00 0.00 0.00 0.96 -0.01 0.00 0.00 177.63 178.58 2a3s s ILE 79 N -2.38 3.24 0.37 8.89 -4.36 -1.19 -0.22 121.20 125.56 2a3s s ILE 79 Ca 0.11 -1.87 -0.28 0.00 -0.26 0.00 0.00 60.65 58.35 2a3s s ILE 79 Cb -0.03 -2.68 -0.11 0.00 1.25 0.00 0.00 42.46 40.88 2a3s s ILE 79 CO 0.08 -0.27 1.48 -0.67 0.24 0.00 0.00 174.94 175.80 2a3s n ASP 80 N -0.50 3.74 0.17 4.36 2.03 0.30 -4.83 116.55 121.81 2a3s n ASP 80 Ca -0.08 1.23 0.05 0.00 0.52 0.00 0.00 54.79 56.50 2a3s n ASP 80 Cb 0.58 -1.61 0.14 0.00 -0.72 0.00 0.00 41.12 39.51 2a3s n ASP 80 CO 0.00 0.00 0.00 1.55 -1.92 0.00 0.00 177.20 176.83 2a3s h PRO 81 N 2.98 0.00 0.00 -0.67 0.13 -1.96 -1.25 132.00 131.23 2a3s h PRO 81 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2a3s h PRO 81 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 2a3s h PRO 81 CO 0.64 0.40 -0.54 0.00 -0.23 0.00 0.00 178.00 178.28 2a3s n ALA 82 N -2.22 3.53 0.45 -0.56 0.00 -1.26 -3.77 120.51 116.67 2a3s n ALA 82 Ca 0.02 -0.35 0.05 0.00 0.00 0.00 0.00 53.44 53.15 2a3s n ALA 82 Cb 0.64 -1.11 -0.03 0.00 0.00 0.00 0.00 19.45 18.95 2a3s n ALA 82 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 2a3s n SER 83 N -1.56 0.77 0.16 0.00 7.64 -1.17 -4.47 113.62 114.98 2a3s n SER 83 Ca 0.05 -0.88 0.14 0.00 1.01 0.00 0.00 58.87 59.19 2a3s n SER 83 Cb 0.35 0.78 0.70 0.00 -1.01 0.00 0.00 64.21 65.03 2a3s n SER 83 CO 0.00 0.00 0.00 1.05 -3.01 0.00 0.00 175.04 173.08 2a3s h GLU 84 N 0.47 0.00 0.00 1.43 -0.00 -1.32 2.06 114.58 117.22 2a3s h GLU 84 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.36 2a3s h GLU 84 Cb 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.02 2a3s h GLU 84 CO 0.00 0.00 -0.28 0.00 -0.00 0.00 0.00 179.01 178.73 2a3s h ALA 85 N 1.86 0.85 0.01 1.06 0.00 -1.80 -2.91 119.26 118.33 2a3s h ALA 85 Ca 0.11 0.00 -0.30 0.00 0.00 0.00 0.00 54.91 54.72 2a3s h ALA 85 Cb 0.45 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.20 2a3s h ALA 85 CO -0.00 0.00 -1.63 1.17 0.00 0.00 0.00 179.25 178.79 2a3s n LYS 86 N -2.74 0.59 0.36 0.00 4.81 0.33 -4.00 118.16 117.50 2a3s n LYS 86 Ca 0.03 0.47 -0.18 0.00 -0.87 0.00 0.00 58.31 57.77 2a3s n LYS 86 Cb 0.50 -1.69 -0.09 0.00 0.02 0.00 0.00 35.03 33.78 2a3s n LYS 86 CO 0.00 0.00 0.00 1.37 1.17 0.00 0.00 177.40 179.94 2a3s h LEU 87 N -0.87 -0.87 -1.94 3.14 -0.00 0.27 -1.46 115.31 113.58 2a3s h LEU 87 Ca -0.44 0.04 0.53 0.00 -0.00 0.00 0.00 57.88 58.02 2a3s h LEU 87 Cb 1.46 0.25 -0.08 0.00 -0.00 0.00 0.00 40.66 42.28 2a3s h LEU 87 CO -0.22 -0.57 1.29 -0.37 -0.00 0.00 0.00 178.44 178.56 2a3s h VAL 88 N -0.93 0.07 -0.96 0.15 -1.51 -1.69 0.90 116.25 112.29 2a3s h VAL 88 Ca -0.08 -0.00 0.14 0.00 -1.23 0.00 0.00 66.70 65.53 2a3s h VAL 88 Cb 0.74 0.07 -0.08 0.00 -2.13 0.00 0.00 31.29 29.88 2a3s h VAL 88 CO 0.11 0.00 0.61 -0.08 -1.23 0.00 0.00 177.57 176.97 2a3s h GLU 89 N 0.01 0.80 -0.01 5.19 4.22 -1.39 0.51 114.58 123.90 2a3s h GLU 89 Ca 0.88 -0.05 0.00 0.00 0.08 0.00 0.00 59.36 60.27 2a3s h GLU 89 Cb 3.45 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 32.52 2a3s h GLU 89 CO -0.06 0.53 -0.33 1.04 -2.18 0.00 0.00 179.01 178.01 2a3s n GLN 90 N -4.61 0.68 0.00 1.92 3.00 0.31 -4.40 117.38 114.27 2a3s n GLN 90 Ca 0.19 -0.41 0.00 0.00 -0.01 0.00 0.00 57.00 56.77 2a3s n GLN 90 Cb 0.44 -1.49 0.00 0.00 0.00 0.00 0.00 30.24 29.19 2a3s n GLN 90 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.06 177.06 2a3s n ALA 91 N -0.80 -0.18 -0.97 -1.58 0.00 0.18 -3.88 120.51 113.27 2a3s n ALA 91 Ca 0.11 0.00 -0.28 0.00 0.00 0.00 0.00 53.44 53.26 2a3s n ALA 91 Cb 0.35 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.77 2a3s n ALA 91 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 2a3s n PHE 92 N -1.92 1.72 -3.15 0.00 1.16 -1.09 -4.61 117.46 109.58 2a3s n PHE 92 Ca 0.00 -2.38 0.04 0.00 -1.87 0.00 0.00 57.45 53.24 2a3s n PHE 92 Cb 0.00 -1.99 -0.00 0.00 -1.61 0.00 0.00 39.48 35.88 2a3s n PHE 92 CO 0.00 0.00 0.00 1.03 -1.87 0.00 0.00 176.76 175.92 2a3s s ARG 93 N 2.80 0.55 0.49 3.97 0.52 -1.25 -5.06 118.95 120.97 2a3s s ARG 93 Ca 0.53 0.69 -0.24 0.00 -0.52 0.00 0.00 55.73 56.19 2a3s s ARG 93 Cb 0.14 0.35 -0.07 0.00 0.52 0.00 0.00 34.95 35.89 2a3s s ARG 93 CO -0.04 -0.88 1.38 0.15 0.02 0.00 0.00 175.30 175.93 2a3s s LYS 94 N 2.84 3.44 -1.02 3.54 1.02 -1.26 -4.81 119.74 123.49 2a3s s LYS 94 Ca 0.14 2.30 -0.07 0.00 0.02 0.00 0.00 55.97 58.36 2a3s s LYS 94 Cb -0.11 -2.46 -0.08 0.00 -0.52 0.00 0.00 37.83 34.65 2a3s s LYS 94 CO -0.24 -0.97 2.47 0.54 -0.92 0.00 0.00 175.35 176.23 2a3s n ARG 95 N -0.59 2.52 -3.71 1.68 5.12 -0.82 -4.69 116.66 116.17 2a3s n ARG 95 Ca 0.08 -1.60 -0.30 0.00 -1.93 0.00 0.00 57.85 54.10 2a3s n ARG 95 Cb 0.44 -2.48 -0.14 0.00 -1.16 0.00 0.00 32.46 29.11 2a3s n ARG 95 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 2a3s s ARG 96 N 2.76 0.91 -0.37 5.56 3.52 -1.26 -4.87 118.95 125.21 2a3s s ARG 96 Ca 0.50 -1.43 0.06 0.00 -0.13 0.00 0.00 55.73 54.73 2a3s s ARG 96 Cb 0.14 -2.08 0.50 0.00 -1.56 0.00 0.00 34.95 31.95 2a3s s ARG 96 CO -0.04 -1.06 1.54 0.00 -0.81 0.00 0.00 175.30 174.93 2a3s n GLN 97 N 4.32 2.38 -2.65 5.12 10.64 -1.26 -4.75 117.38 131.19 2a3s n GLN 97 Ca 0.03 -3.41 -0.36 0.00 -1.83 0.00 0.00 57.00 51.43 2a3s n GLN 97 Cb 0.39 -2.02 0.00 0.00 -0.86 0.00 0.00 30.24 27.75 2a3s n GLN 97 CO 0.00 0.00 0.00 -2.13 -1.83 0.00 0.00 177.06 173.10 2a3s n ARG 98 N -1.01 4.38 -3.15 2.61 0.63 -1.26 -4.88 116.66 113.98 2a3s n ARG 98 Ca 0.43 -4.61 0.05 0.00 -0.92 0.00 0.00 57.85 52.80 2a3s n ARG 98 Cb 1.01 -2.37 -0.01 0.00 0.45 0.00 0.00 32.46 31.55 2a3s n ARG 98 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 2a3s s GLY 99 N -2.11 -0.53 -0.17 5.14 0.00 -1.26 -5.14 107.32 103.24 2a3s s GLY 99 Ca 0.44 2.52 -0.04 0.00 0.00 0.00 0.00 44.72 47.64 2a3s s GLY 99 CO -0.17 3.82 0.06 0.14 0.00 0.00 0.00 173.10 176.96 2a3s s VAL 100 N 2.94 0.24 -1.46 1.40 1.01 -1.26 -5.22 120.40 118.05 2a3s s VAL 100 Ca 0.06 -0.33 0.12 0.00 0.00 0.00 0.00 61.98 61.82 2a3s s VAL 100 Cb -0.09 -0.79 0.09 0.00 0.00 0.00 0.00 36.38 35.59 2a3s s VAL 100 CO -0.14 -0.21 0.87 -0.24 0.00 0.00 0.00 175.10 175.37