#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2a3s s SER 2 N 0.00 -0.32 -0.53 1.62 0.01 -1.26 -5.09 113.70 108.13 2a3s s SER 2 Ca 0.00 -0.49 0.07 0.00 1.31 0.00 0.00 55.95 56.84 2a3s s SER 2 Cb 0.00 0.70 0.28 0.00 0.21 0.00 0.00 66.02 67.20 2a3s s SER 2 CO 0.00 -1.27 0.72 2.29 0.41 0.00 0.00 173.24 175.39 2a3s n LYS 3 N -0.44 1.99 0.12 12.44 0.00 -1.26 -4.91 118.16 126.09 2a3s n LYS 3 Ca -0.06 -4.17 -0.03 0.00 -0.00 0.00 0.00 58.31 54.05 2a3s n LYS 3 Cb 0.60 -1.91 0.14 0.00 -0.00 0.00 0.00 35.03 33.87 2a3s n LYS 3 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.40 176.40 2a3s h PRO 4 N 3.80 0.06 0.07 -1.58 0.13 -1.98 -3.37 132.00 129.13 2a3s h PRO 4 Ca 0.14 -0.05 -0.00 0.00 -0.87 0.00 0.00 66.00 65.22 2a3s h PRO 4 Cb 0.73 0.01 0.00 0.00 0.13 0.00 0.00 31.00 31.87 2a3s h PRO 4 CO 0.70 0.68 -0.03 -1.00 -0.23 0.00 0.00 178.00 178.11 2a3s h PRO 5 N 0.05 -0.09 -6.44 1.56 0.13 -1.90 -3.39 132.00 121.91 2a3s h PRO 5 Ca -0.01 0.01 -0.53 0.00 -0.87 0.00 0.00 66.00 64.60 2a3s h PRO 5 Cb 1.13 0.02 -0.03 0.00 0.13 0.00 0.00 31.00 32.25 2a3s h PRO 5 CO 0.09 -0.06 0.21 0.71 -0.23 0.00 0.00 178.00 178.72 2a3s s TYR 6 N -1.76 3.82 0.00 1.56 2.02 -1.26 -2.91 117.35 118.82 2a3s s TYR 6 Ca -0.01 1.61 0.00 0.00 -0.37 0.00 0.00 57.07 58.29 2a3s s TYR 6 Cb 0.00 -2.85 0.00 0.00 -0.40 0.00 0.00 41.96 38.71 2a3s s TYR 6 CO 0.04 0.35 0.00 0.45 -1.57 0.00 0.00 175.55 174.82 2a3s n SER 7 N 2.35 0.76 -2.51 2.29 2.88 -1.26 -4.85 113.62 113.27 2a3s n SER 7 Ca -0.03 -0.42 -0.36 0.00 -1.33 0.00 0.00 58.87 56.73 2a3s n SER 7 Cb 0.49 0.00 0.07 0.00 -0.75 0.00 0.00 64.21 64.02 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 -0.26 3.16 0.00 0.66 4.01 -1.26 -2.80 117.16 120.66 2a3s n TYR 8 Ca 0.00 -2.81 0.00 0.00 -0.16 0.00 0.00 57.90 54.93 2a3s n TYR 8 Cb 0.00 -1.37 0.00 0.00 -0.31 0.00 0.00 39.34 37.66 2a3s n TYR 8 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2a3s n ALA 9 N -0.80 0.19 0.02 -0.72 0.00 -1.26 -4.78 120.51 113.16 2a3s n ALA 9 Ca 0.60 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.95 2a3s n ALA 9 Cb 0.53 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.85 2a3s n ALA 9 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 2a3s h GLN 10 N 0.00 0.02 -0.72 0.00 4.15 -1.95 -2.48 115.11 114.12 2a3s h GLN 10 Ca 0.00 -0.03 0.11 0.00 0.77 0.00 0.00 58.65 59.49 2a3s h GLN 10 Cb 0.00 0.01 -0.05 0.00 0.21 0.00 0.00 27.48 27.66 2a3s h GLN 10 CO 0.00 0.75 0.48 1.25 -1.93 0.00 0.00 178.83 179.38 2a3s h LEU 11 N 0.01 0.50 0.04 -2.39 5.85 -1.85 1.04 115.31 118.51 2a3s h LEU 11 Ca -0.17 0.02 -0.00 0.00 0.84 0.00 0.00 57.88 58.56 2a3s h LEU 11 Cb 1.91 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.85 2a3s h LEU 11 CO 0.11 0.29 -0.02 0.40 -0.34 0.00 0.00 178.44 178.88 2a3s h ILE 12 N 0.56 1.27 0.05 4.05 1.08 -1.79 -0.82 117.51 121.90 2a3s h ILE 12 Ca 0.34 -1.71 0.03 0.00 -0.39 0.00 0.00 64.86 63.12 2a3s h ILE 12 Cb 0.57 2.30 -0.05 0.00 -3.07 0.00 0.00 36.82 36.56 2a3s h ILE 12 CO -0.12 0.39 -0.43 0.58 -0.69 0.00 0.00 178.15 177.88 2a3s h VAL 13 N -0.90 0.13 0.00 1.67 2.07 -0.78 1.06 116.25 119.51 2a3s h VAL 13 Ca -0.01 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 2a3s h VAL 13 Cb 0.68 0.13 -0.00 0.00 -1.52 0.00 0.00 31.29 30.58 2a3s h VAL 13 CO 0.01 0.00 -0.04 0.06 0.02 0.00 0.00 177.57 177.61 2a3s h GLN 14 N -0.62 0.00 -0.02 1.57 -0.00 0.95 1.14 115.11 118.14 2a3s h GLN 14 Ca 0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 58.65 58.67 2a3s h GLN 14 Cb 0.67 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 28.15 2a3s h GLN 14 CO -0.29 0.04 -0.03 0.00 -0.00 0.00 0.00 178.83 178.55 2a3s h ALA 15 N 1.96 0.03 0.00 0.06 0.00 0.13 -2.31 119.26 119.12 2a3s h ALA 15 Ca -0.00 -0.28 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 2a3s h ALA 15 Cb 0.10 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 17.87 2a3s h ALA 15 CO 0.01 -0.18 -0.33 0.82 0.00 0.00 0.00 179.25 179.57 2a3s h ILE 16 N -0.45 0.81 -0.62 0.00 2.04 0.16 -3.25 117.51 116.20 2a3s h ILE 16 Ca 0.00 -1.70 0.16 0.00 1.00 0.00 0.00 64.86 64.32 2a3s h ILE 16 Cb 0.57 1.62 -0.03 0.00 -0.74 0.00 0.00 36.82 38.24 2a3s h ILE 16 CO 0.01 0.27 0.43 0.28 0.00 0.00 0.00 178.15 179.14 2a3s h SER 17 N -1.00 0.11 0.30 1.72 0.02 0.12 0.64 113.55 115.46 2a3s h SER 17 Ca -0.07 0.01 0.00 0.00 -0.84 0.00 0.00 61.79 60.89 2a3s h SER 17 Cb 0.69 -0.02 0.00 0.00 0.14 0.00 0.00 62.40 63.21 2a3s h SER 17 CO -0.04 0.06 -0.03 -0.24 -1.14 0.00 0.00 176.83 175.44 2a3s n SER 18 N -4.40 0.20 -4.93 3.07 2.88 -0.87 -4.81 113.62 104.76 2a3s n SER 18 Ca 0.12 -0.61 -0.26 0.00 -1.33 0.00 0.00 58.87 56.79 2a3s n SER 18 Cb 0.61 -0.12 -0.03 0.00 -0.75 0.00 0.00 64.21 63.92 2a3s n SER 18 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2a3s s ALA 19 N -2.33 3.76 0.04 -1.46 0.00 0.22 -5.01 121.76 116.98 2a3s s ALA 19 Ca 0.35 -0.83 -0.09 0.00 0.00 0.00 0.00 51.96 51.40 2a3s s ALA 19 Cb 0.21 -2.07 -0.03 0.00 0.00 0.00 0.00 23.12 21.23 2a3s s ALA 19 CO 0.43 0.26 1.15 0.37 0.00 0.00 0.00 175.76 177.97 2a3s h GLN 20 N 1.54 -0.09 -5.64 0.00 4.15 -1.87 -3.35 115.11 109.85 2a3s h GLN 20 Ca -0.49 0.01 -0.59 0.00 0.77 0.00 0.00 58.65 58.35 2a3s h GLN 20 Cb 1.20 0.02 -0.09 0.00 0.21 0.00 0.00 27.48 28.82 2a3s h GLN 20 CO 0.65 -0.06 -0.01 -0.51 -1.93 0.00 0.00 178.83 176.97 2a3s s ASP 21 N -3.44 6.64 -0.49 -0.69 1.01 -1.26 -4.93 116.67 113.51 2a3s s ASP 21 Ca -0.04 0.77 -0.03 0.00 0.71 0.00 0.00 52.55 53.96 2a3s s ASP 21 Cb 0.02 -2.31 -0.03 0.00 1.01 0.00 0.00 42.92 41.61 2a3s s ASP 21 CO 0.17 -0.16 1.62 -2.11 0.21 0.00 0.00 175.17 174.90 2a3s n ARG 22 N 4.56 1.16 -3.21 8.23 1.85 -1.26 -4.58 116.66 123.41 2a3s n ARG 22 Ca -0.04 -1.01 0.01 0.00 -1.00 0.00 0.00 57.85 55.81 2a3s n ARG 22 Cb 0.51 -2.22 -0.03 0.00 -1.05 0.00 0.00 32.46 29.66 2a3s n ARG 22 CO 0.00 0.00 0.00 1.14 -0.01 0.00 0.00 177.63 178.76 2a3s s GLN 23 N 4.00 0.52 0.30 2.89 -2.07 -1.26 -2.93 119.66 121.10 2a3s s GLN 23 Ca 0.22 0.91 0.09 0.00 -1.82 0.00 0.00 55.36 54.76 2a3s s GLN 23 Cb 0.06 0.32 -0.04 0.00 -1.09 0.00 0.00 33.01 32.26 2a3s s GLN 23 CO -0.02 -0.61 0.08 -0.51 -1.32 0.00 0.00 175.29 172.91 2a3s s LEU 24 N 2.79 3.28 0.57 2.60 1.43 0.46 -4.80 118.68 125.02 2a3s s LEU 24 Ca 0.18 -0.66 -0.01 0.00 -1.03 0.00 0.00 54.13 52.61 2a3s s LEU 24 Cb -0.15 -1.78 0.03 0.00 0.03 0.00 0.00 46.19 44.32 2a3s s LEU 24 CO -0.20 -0.13 0.82 0.28 0.23 0.00 0.00 176.35 177.35 2a3s s THR 25 N -2.35 2.76 0.19 5.49 -1.32 -1.26 0.23 115.64 119.37 2a3s s THR 25 Ca 0.34 -0.54 -0.14 0.00 -1.21 0.00 0.00 61.69 60.14 2a3s s THR 25 Cb -0.05 -3.07 0.15 0.00 -1.51 0.00 0.00 72.50 68.02 2a3s s THR 25 CO 0.22 -0.05 1.66 0.25 -2.21 0.00 0.00 174.62 174.49 2a3s h LEU 26 N -0.04 -0.34 -2.96 9.08 6.46 -1.95 0.40 115.31 125.96 2a3s h LEU 26 Ca -0.43 0.14 -0.21 0.00 -0.12 0.00 0.00 57.88 57.26 2a3s h LEU 26 Cb 1.29 0.27 -0.12 0.00 -0.73 0.00 0.00 40.66 41.37 2a3s h LEU 26 CO 0.55 -0.12 0.26 -1.20 -0.62 0.00 0.00 178.44 177.31 2a3s n SER 27 N -5.30 3.54 -0.12 1.25 7.64 -1.26 -4.05 113.62 115.32 2a3s n SER 27 Ca 0.05 -2.81 -0.27 0.00 1.01 0.00 0.00 58.87 56.85 2a3s n SER 27 Cb 0.28 -0.67 -0.09 0.00 -1.01 0.00 0.00 64.21 62.72 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 -0.20 -0.40 0.37 0.23 0.00 0.14 -3.95 105.19 101.38 2a3s n GLY 28 Ca 0.29 -0.13 0.12 0.00 0.00 0.00 0.00 46.02 46.30 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 -0.89 0.87 0.10 -0.61 -0.00 -1.67 -0.20 117.51 115.11 2a3s h ILE 29 Ca -0.63 -0.20 -0.00 0.00 -0.00 0.00 0.00 64.86 64.02 2a3s h ILE 29 Cb 1.55 0.24 0.00 0.00 -0.00 0.00 0.00 36.82 38.61 2a3s h ILE 29 CO -0.38 0.11 -0.05 1.88 -0.00 0.00 0.00 178.15 179.71 2a3s h TYR 30 N 0.58 -0.12 0.00 2.19 0.05 -1.77 -2.28 116.97 115.63 2a3s h TYR 30 Ca 0.37 -0.00 0.00 0.00 0.05 0.00 0.00 58.73 59.15 2a3s h TYR 30 Cb 0.64 0.04 0.00 0.00 1.01 0.00 0.00 36.73 38.42 2a3s h TYR 30 CO -0.00 0.26 0.00 0.00 -1.05 0.00 0.00 178.16 177.36 2a3s n ALA 31 N -2.36 1.25 0.01 3.88 0.00 -0.71 -2.19 120.51 120.40 2a3s n ALA 31 Ca -0.09 0.12 -0.01 0.00 0.00 0.00 0.00 53.44 53.47 2a3s n ALA 31 Cb 0.23 -1.29 -0.01 0.00 0.00 0.00 0.00 19.45 18.38 2a3s n ALA 31 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 2a3s h HIS 32 N 0.00 -0.08 -0.48 0.00 -0.00 -0.50 -3.18 115.15 110.89 2a3s h HIS 32 Ca 0.00 -0.00 0.07 0.00 -0.00 0.00 0.00 60.37 60.44 2a3s h HIS 32 Cb 0.12 0.03 -0.06 0.00 -0.00 0.00 0.00 27.41 27.50 2a3s h HIS 32 CO 0.00 -0.05 0.15 0.97 -0.00 0.00 0.00 177.93 179.00 2a3s h ILE 33 N -0.51 0.81 0.00 6.26 2.10 -1.38 0.12 117.51 124.92 2a3s h ILE 33 Ca -0.01 -0.11 0.00 0.00 1.08 0.00 0.00 64.86 65.82 2a3s h ILE 33 Cb 0.07 0.46 0.00 0.00 -1.09 0.00 0.00 36.82 36.26 2a3s h ILE 33 CO 0.02 0.06 0.02 0.35 -1.08 0.00 0.00 178.15 177.52 2a3s n THR 34 N -5.03 1.63 -0.04 2.19 -2.24 -0.93 0.64 114.28 110.50 2a3s n THR 34 Ca 0.05 0.58 -0.14 0.00 -2.27 0.00 0.00 64.05 62.26 2a3s n THR 34 Cb 0.21 -1.58 -0.12 0.00 -2.10 0.00 0.00 70.33 66.74 2a3s n THR 34 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 2a3s h LYS 35 N 0.00 0.07 0.00 -0.78 3.64 -0.73 -3.37 116.57 115.40 2a3s h LYS 35 Ca 0.00 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.31 2a3s h LYS 35 Cb 0.05 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 31.89 2a3s h LYS 35 CO 0.00 0.85 -0.97 -2.39 -2.27 0.00 0.00 179.45 174.66 2a3s n HIS 36 N -4.63 0.00 -3.64 1.91 1.44 -0.90 -4.85 115.22 104.55 2a3s n HIS 36 Ca -0.10 0.00 -0.40 0.00 -2.01 0.00 0.00 57.72 55.22 2a3s n HIS 36 Cb 0.43 -0.08 -0.11 0.00 0.12 0.00 0.00 29.99 30.35 2a3s n HIS 36 CO 0.00 0.00 0.00 0.71 -2.81 0.00 0.00 176.34 174.24 2a3s s TYR 37 N -2.66 3.28 0.07 -1.40 1.51 0.21 -4.93 117.35 113.44 2a3s s TYR 37 Ca 0.04 -1.29 0.14 0.00 -1.01 0.00 0.00 57.07 54.95 2a3s s TYR 37 Cb 0.12 -2.58 0.27 0.00 -0.11 0.00 0.00 41.96 39.66 2a3s s TYR 37 CO 0.67 -0.74 1.54 -1.00 -1.11 0.00 0.00 175.55 174.91 2a3s h PRO 38 N 8.37 0.00 -0.42 -1.71 0.13 -1.83 -3.17 132.00 133.38 2a3s h PRO 38 Ca -0.24 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.88 2a3s h PRO 38 Cb 1.09 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.20 2a3s h PRO 38 CO 0.68 0.57 0.21 -0.92 -0.23 0.00 0.00 178.00 178.32 2a3s h TYR 39 N 0.00 0.56 -2.16 1.56 3.20 -1.95 -3.35 116.97 114.83 2a3s h TYR 39 Ca -0.01 -0.01 -0.62 0.00 3.14 0.00 0.00 58.73 61.23 2a3s h TYR 39 Cb 1.25 -0.18 -0.13 0.00 1.54 0.00 0.00 36.73 39.21 2a3s h TYR 39 CO 0.00 0.41 0.95 0.71 -1.64 0.00 0.00 178.16 178.59 2a3s s TYR 40 N -5.37 2.70 0.18 -3.82 1.51 -1.20 -4.51 117.35 106.84 2a3s s TYR 40 Ca -0.08 -0.78 0.00 0.00 -1.01 0.00 0.00 57.07 55.20 2a3s s TYR 40 Cb 0.17 -4.45 0.00 0.00 -0.11 0.00 0.00 41.96 37.57 2a3s s TYR 40 CO 0.75 -1.75 0.00 0.54 -1.11 0.00 0.00 175.55 173.98 2a3s n ARG 41 N 7.95 0.00 -2.23 -0.62 1.74 -1.26 -4.58 116.66 117.66 2a3s n ARG 41 Ca 0.14 0.00 -0.03 0.00 -0.77 0.00 0.00 57.85 57.20 2a3s n ARG 41 Cb 0.48 0.00 0.07 0.00 -1.02 0.00 0.00 32.46 31.99 2a3s n ARG 41 CO 0.00 0.00 0.00 -2.37 -1.52 0.00 0.00 177.63 173.74 2a3s n THR 42 N -2.96 0.18 -0.08 0.55 5.66 -1.26 -4.98 114.28 111.38 2a3s n THR 42 Ca 0.00 -1.03 -0.08 0.00 -3.05 0.00 0.00 64.05 59.88 2a3s n THR 42 Cb 0.00 0.93 -0.03 0.00 -1.55 0.00 0.00 70.33 69.68 2a3s n THR 42 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 175.07 172.02 2a3s n ALA 43 N -0.94 0.83 -4.04 1.79 0.00 -1.26 -4.91 120.51 111.98 2a3s n ALA 43 Ca -0.15 -0.78 -0.31 0.00 0.00 0.00 0.00 53.44 52.19 2a3s n ALA 43 Cb 0.84 0.03 -0.15 0.00 0.00 0.00 0.00 19.45 20.17 2a3s n ALA 43 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 2a3s s ASP 44 N -5.79 4.53 -0.20 0.00 1.01 -1.26 -4.98 116.67 109.98 2a3s s ASP 44 Ca -0.27 -1.67 -0.02 0.00 0.71 0.00 0.00 52.55 51.30 2a3s s ASP 44 Cb 0.04 -1.55 0.08 0.00 1.01 0.00 0.00 42.92 42.50 2a3s s ASP 44 CO 0.40 -0.27 2.28 0.29 0.21 0.00 0.00 175.17 178.08 2a3s n LYS 45 N 4.38 1.65 -0.09 8.23 4.76 -1.26 -4.11 118.16 131.72 2a3s n LYS 45 Ca -0.07 -1.12 -0.14 0.00 -2.87 0.00 0.00 58.31 54.10 2a3s n LYS 45 Cb 0.42 -1.53 -0.08 0.00 -1.84 0.00 0.00 35.03 32.00 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 1.00 -0.26 0.00 0.72 0.00 -1.26 -4.42 105.19 100.96 2a3s n GLY 46 Ca 0.25 -0.11 0.00 0.00 0.00 0.00 0.00 46.02 46.15 2a3s n GLY 46 CO 0.00 0.00 0.00 -2.67 0.00 0.00 0.00 173.32 170.65 2a3s n TRP 47 N -3.20 0.00 0.14 1.61 4.27 -1.26 -1.62 117.44 117.38 2a3s n TRP 47 Ca -0.33 0.00 -0.06 0.00 -3.89 0.00 0.00 57.50 53.22 2a3s n TRP 47 Cb 0.83 -0.48 -0.03 0.00 -1.36 0.00 0.00 31.31 30.27 2a3s n TRP 47 CO 0.00 0.00 0.00 1.96 -2.29 0.00 0.00 177.69 177.36 2a3s h GLN 48 N 0.00 -0.35 0.00 -2.67 1.08 -1.86 -0.59 115.11 110.72 2a3s h GLN 48 Ca 0.00 0.02 -0.12 0.00 -1.45 0.00 0.00 58.65 57.11 2a3s h GLN 48 Cb 0.00 0.08 -0.02 0.00 -0.05 0.00 0.00 27.48 27.49 2a3s h GLN 48 CO 0.00 -0.23 -0.56 -0.97 -0.95 0.00 0.00 178.83 176.12 2a3s h ASN 49 N -0.38 0.00 0.46 1.46 -0.00 -1.82 -3.22 115.58 112.08 2a3s h ASN 49 Ca -0.04 0.00 -0.01 0.00 -0.00 0.00 0.00 56.30 56.25 2a3s h ASN 49 Cb 0.28 0.00 -0.03 0.00 -0.00 0.00 0.00 38.32 38.57 2a3s h ASN 49 CO 0.06 0.56 -0.51 -1.28 -0.00 0.00 0.00 177.43 176.26 2a3s h SER 50 N 0.00 -1.42 -0.63 1.15 0.87 -1.26 0.34 113.55 112.61 2a3s h SER 50 Ca -0.01 0.12 0.07 0.00 -1.23 0.00 0.00 61.79 60.74 2a3s h SER 50 Cb 1.00 0.48 -0.10 0.00 -0.44 0.00 0.00 62.40 63.34 2a3s h SER 50 CO 0.07 -0.66 -0.55 0.40 -0.53 0.00 0.00 176.83 175.56 2a3s h ILE 51 N -0.99 0.01 -1.02 2.23 5.03 -1.11 1.87 117.51 123.53 2a3s h ILE 51 Ca -0.06 0.00 0.26 0.00 -0.12 0.00 0.00 64.86 64.94 2a3s h ILE 51 Cb 0.87 0.01 -0.11 0.00 -3.03 0.00 0.00 36.82 34.56 2a3s h ILE 51 CO -0.09 0.00 0.63 -0.09 -0.68 0.00 0.00 178.15 177.92 2a3s h ARG 52 N -0.25 0.49 -0.01 2.37 9.65 -1.51 1.34 114.38 126.46 2a3s h ARG 52 Ca 0.12 -0.03 -0.17 0.00 -1.10 0.00 0.00 59.98 58.79 2a3s h ARG 52 Cb 0.54 -0.11 -0.02 0.00 -1.39 0.00 0.00 29.97 28.99 2a3s h ARG 52 CO -0.72 0.32 -0.78 1.25 2.80 0.00 0.00 179.97 182.84 2a3s h HIS 53 N 0.50 0.20 -0.21 2.20 2.76 0.35 -3.17 115.15 117.77 2a3s h HIS 53 Ca 0.63 -0.10 -0.13 0.00 -2.20 0.00 0.00 60.37 58.57 2a3s h HIS 53 Cb 1.36 -0.03 -0.00 0.00 1.55 0.00 0.00 27.41 30.29 2a3s h HIS 53 CO -0.00 0.86 -0.36 -0.91 -1.30 0.00 0.00 177.93 176.22 2a3s h ASN 54 N 0.09 0.69 0.00 3.26 2.35 1.15 -2.50 115.58 120.61 2a3s h ASN 54 Ca -0.02 -0.53 0.00 0.00 -0.55 0.00 0.00 56.30 55.20 2a3s h ASN 54 Cb 1.37 -0.20 0.00 0.00 0.05 0.00 0.00 38.32 39.54 2a3s h ASN 54 CO 0.11 1.09 0.05 -0.07 -1.65 0.00 0.00 177.43 176.96 2a3s h LEU 55 N 0.31 0.00 0.08 1.61 3.38 0.47 1.04 115.31 122.20 2a3s h LEU 55 Ca 0.02 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.69 2a3s h LEU 55 Cb 0.95 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.68 2a3s h LEU 55 CO 0.08 0.00 -1.60 -1.28 0.09 0.00 0.00 178.44 175.74 2a3s h SER 56 N 0.00 0.25 0.46 -0.43 0.87 -1.44 -3.37 113.55 109.88 2a3s h SER 56 Ca 0.00 -0.76 -0.23 0.00 -1.23 0.00 0.00 61.79 59.57 2a3s h SER 56 Cb 0.11 -0.08 -0.00 0.00 -0.44 0.00 0.00 62.40 61.98 2a3s h SER 56 CO 0.00 1.67 -0.99 -0.07 -0.53 0.00 0.00 176.83 176.91 2a3s h LEU 57 N -0.42 0.45 -9.57 2.23 3.38 -0.84 -3.44 115.31 107.11 2a3s h LEU 57 Ca -0.37 -0.38 -0.58 0.00 0.09 0.00 0.00 57.88 56.64 2a3s h LEU 57 Cb 1.70 -0.14 0.07 0.00 0.09 0.00 0.00 40.66 42.38 2a3s h LEU 57 CO -0.03 1.21 0.74 0.59 0.09 0.00 0.00 178.44 181.04 2a3s n ASN 58 N -3.68 3.06 -0.69 -0.43 5.03 0.35 -4.86 115.26 114.05 2a3s n ASN 58 Ca -0.06 1.11 0.08 0.00 0.87 0.00 0.00 54.58 56.58 2a3s n ASN 58 Cb 0.87 -1.45 0.26 0.00 -1.02 0.00 0.00 39.78 38.44 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 2.82 1.88 -0.00 3.52 1.85 -1.26 -3.95 116.66 121.52 2a3s n ARG 59 Ca 0.14 -1.35 0.03 0.00 -1.00 0.00 0.00 57.85 55.67 2a3s n ARG 59 Cb 0.31 -1.36 -0.04 0.00 -1.05 0.00 0.00 32.46 30.32 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 0.58 0.00 -3.33 2.89 0.18 -1.26 -4.91 117.16 111.30 2a3s n TYR 60 Ca 0.15 0.00 -0.38 0.00 1.88 0.00 0.00 57.90 59.55 2a3s n TYR 60 Cb 0.35 -0.07 -0.06 0.00 -0.38 0.00 0.00 39.34 39.18 2a3s n TYR 60 CO 0.00 0.00 0.00 -0.06 -2.08 0.00 0.00 176.86 174.72 2a3s s PHE 61 N -1.98 3.77 0.41 -3.48 0.08 -1.25 0.25 117.98 115.78 2a3s s PHE 61 Ca -0.00 1.19 0.03 0.00 0.12 0.00 0.00 56.93 58.28 2a3s s PHE 61 Cb 0.04 -2.44 -0.03 0.00 -0.57 0.00 0.00 43.02 40.02 2a3s s PHE 61 CO 0.24 0.58 0.11 0.96 -0.10 0.00 0.00 175.22 177.01 2a3s s ILE 62 N -1.14 0.73 -0.01 0.64 -4.36 0.75 -4.88 121.20 112.91 2a3s s ILE 62 Ca 0.29 -2.00 0.03 0.00 -0.26 0.00 0.00 60.65 58.71 2a3s s ILE 62 Cb -0.18 -2.38 -0.00 0.00 1.25 0.00 0.00 42.46 41.14 2a3s s ILE 62 CO 0.18 0.00 -0.09 -1.59 0.24 0.00 0.00 174.94 173.67 2a3s s LYS 63 N -3.75 0.83 0.04 0.37 0.00 -1.26 -1.67 119.74 114.31 2a3s s LYS 63 Ca 0.23 -0.33 -0.31 0.00 0.00 0.00 0.00 55.97 55.57 2a3s s LYS 63 Cb 0.03 -0.80 -0.07 0.00 0.00 0.00 0.00 37.83 37.00 2a3s s LYS 63 CO 0.13 0.18 1.44 0.54 0.00 0.00 0.00 175.35 177.64 2a3s s VAL 64 N -0.10 3.49 0.96 1.79 0.11 -1.13 -5.00 120.40 120.53 2a3s s VAL 64 Ca 0.02 0.95 -0.15 0.00 -2.93 0.00 0.00 61.98 59.87 2a3s s VAL 64 Cb -0.05 -3.61 0.19 0.00 -1.53 0.00 0.00 36.38 31.37 2a3s s VAL 64 CO -0.00 0.02 1.27 -2.16 -3.33 0.00 0.00 175.10 170.89 2a3s s PRO 65 N 2.08 0.68 -1.02 1.54 0.04 -1.26 -4.73 135.00 132.32 2a3s s PRO 65 Ca 0.66 -0.25 -0.24 0.00 0.04 0.00 0.00 61.00 61.21 2a3s s PRO 65 Cb -0.34 -1.83 -0.14 0.00 0.04 0.00 0.00 34.50 32.22 2a3s s PRO 65 CO 0.28 -2.42 1.94 2.89 0.04 0.00 0.00 177.00 179.74 2a3s n ARG 66 N -3.81 1.25 -3.17 4.56 1.85 -1.26 -4.91 116.66 111.18 2a3s n ARG 66 Ca 0.13 -2.15 -0.36 0.00 -1.00 0.00 0.00 57.85 54.48 2a3s n ARG 66 Cb 0.60 -3.54 -0.06 0.00 -1.05 0.00 0.00 32.46 28.41 2a3s n ARG 66 CO 0.00 0.00 0.00 -1.12 -0.01 0.00 0.00 177.63 176.50 2a3s s SER 67 N 6.55 6.98 -0.13 2.89 0.01 -1.26 -4.95 113.70 123.78 2a3s s SER 67 Ca 0.68 1.32 0.07 0.00 1.31 0.00 0.00 55.95 59.33 2a3s s SER 67 Cb 0.03 -2.38 0.42 0.00 0.21 0.00 0.00 66.02 64.29 2a3s s SER 67 CO 0.15 0.03 1.18 0.00 0.41 0.00 0.00 173.24 175.01 2a3s n GLN 68 N 0.66 2.91 -0.19 12.44 10.64 -1.26 -3.75 117.38 138.83 2a3s n GLN 68 Ca -0.03 -1.63 0.05 0.00 -1.83 0.00 0.00 57.00 53.57 2a3s n GLN 68 Cb 0.51 -1.88 0.15 0.00 -0.86 0.00 0.00 30.24 28.17 2a3s n GLN 68 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 2a3s n GLU 69 N 0.26 2.88 -3.39 2.61 1.02 -1.26 -4.81 120.64 117.94 2a3s n GLU 69 Ca 0.16 -2.09 -0.21 0.00 -0.02 0.00 0.00 57.16 55.00 2a3s n GLU 69 Cb 0.78 -1.30 -0.09 0.00 -0.02 0.00 0.00 31.44 30.80 2a3s n GLU 69 CO 0.00 0.00 0.00 -1.83 1.18 0.00 0.00 177.13 176.48 2a3s s GLU 70 N -1.19 0.62 0.05 3.49 -1.05 -1.25 -4.98 118.70 114.39 2a3s s GLU 70 Ca 0.23 -1.06 -0.15 0.00 -0.15 0.00 0.00 54.97 53.84 2a3s s GLU 70 Cb 0.13 -0.94 -0.29 0.00 -0.44 0.00 0.00 34.13 32.59 2a3s s GLU 70 CO 0.14 -1.21 1.10 -1.00 0.95 0.00 0.00 175.26 175.24 2a3s h PRO 71 N 6.99 0.62 0.00 -4.83 0.13 -1.87 -3.41 132.00 129.64 2a3s h PRO 71 Ca 0.06 -0.83 0.00 0.00 -0.87 0.00 0.00 66.00 64.36 2a3s h PRO 71 Cb 1.02 0.27 0.00 0.00 0.13 0.00 0.00 31.00 32.43 2a3s h PRO 71 CO 0.22 1.38 0.00 0.41 -0.23 0.00 0.00 178.00 179.78 2a3s n GLY 72 N 1.38 -0.44 3.77 1.56 0.00 -1.26 -4.76 105.19 105.43 2a3s n GLY 72 Ca -0.14 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.49 2a3s n GLY 72 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2a3s s LYS 73 N -0.35 3.89 0.03 1.61 0.00 -1.26 -4.94 119.74 118.72 2a3s s LYS 73 Ca 0.00 2.22 -0.01 0.00 0.00 0.00 0.00 55.97 58.19 2a3s s LYS 73 Cb 0.00 -2.73 -0.01 0.00 0.00 0.00 0.00 37.83 35.10 2a3s s LYS 73 CO 0.00 -0.58 -0.02 0.41 0.00 0.00 0.00 175.35 175.16 2a3s n GLY 74 N 0.64 -0.04 3.78 0.59 0.00 -1.26 -4.78 105.19 104.11 2a3s n GLY 74 Ca 0.04 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.76 2a3s n GLY 74 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2a3s s SER 75 N -5.49 5.51 -0.30 1.61 0.01 -1.26 -4.86 113.70 108.92 2a3s s SER 75 Ca -0.02 -0.05 -0.16 0.00 1.31 0.00 0.00 55.95 57.03 2a3s s SER 75 Cb 0.01 -1.46 0.17 0.00 0.21 0.00 0.00 66.02 64.94 2a3s s SER 75 CO 0.03 0.14 1.02 0.12 0.41 0.00 0.00 173.24 174.95 2a3s s PHE 76 N -1.50 -0.60 0.09 2.43 2.19 -1.26 -4.88 117.98 114.45 2a3s s PHE 76 Ca 0.30 1.06 -0.29 0.00 0.33 0.00 0.00 56.93 58.33 2a3s s PHE 76 Cb -0.11 0.36 -0.06 0.00 -1.31 0.00 0.00 43.02 41.90 2a3s s PHE 76 CO 0.22 -0.30 0.91 -1.58 1.83 0.00 0.00 175.22 176.31 2a3s s TRP 77 N 2.23 3.79 0.01 10.12 0.52 0.61 -2.84 118.94 133.38 2a3s s TRP 77 Ca -0.03 1.72 -0.00 0.00 0.02 0.00 0.00 56.10 57.80 2a3s s TRP 77 Cb -0.05 -3.00 -0.01 0.00 -1.15 0.00 0.00 33.47 29.26 2a3s s TRP 77 CO -0.17 0.22 -0.02 1.03 0.02 0.00 0.00 176.95 178.03 2a3s s ARG 78 N 0.02 0.21 0.15 4.98 0.52 -0.67 0.18 118.95 124.34 2a3s s ARG 78 Ca 0.45 -0.41 0.00 0.00 -0.52 0.00 0.00 55.73 55.25 2a3s s ARG 78 Cb -0.23 0.08 -0.04 0.00 0.52 0.00 0.00 34.95 35.28 2a3s s ARG 78 CO 0.28 -0.03 0.31 -1.50 0.02 0.00 0.00 175.30 174.37 2a3s s ILE 79 N -1.00 5.29 0.47 1.52 2.07 -1.15 0.27 121.20 128.67 2a3s s ILE 79 Ca -0.11 -0.46 -0.24 0.00 -1.41 0.00 0.00 60.65 58.42 2a3s s ILE 79 Cb -0.07 -3.71 -0.08 0.00 0.13 0.00 0.00 42.46 38.74 2a3s s ILE 79 CO -0.01 -0.06 1.33 0.47 -1.91 0.00 0.00 174.94 174.77 2a3s n ASP 80 N -0.35 2.77 0.13 4.50 8.00 0.70 -4.86 116.55 127.44 2a3s n ASP 80 Ca -0.05 1.07 -0.22 0.00 0.71 0.00 0.00 54.79 56.30 2a3s n ASP 80 Cb 0.53 -1.55 -0.15 0.00 -0.02 0.00 0.00 41.12 39.93 2a3s n ASP 80 CO 0.00 0.00 0.00 1.55 -0.39 0.00 0.00 177.20 178.36 2a3s h PRO 81 N 1.94 0.44 0.00 -0.24 0.13 -1.97 -1.13 132.00 131.17 2a3s h PRO 81 Ca -0.50 -0.74 -0.07 0.00 -0.87 0.00 0.00 66.00 63.82 2a3s h PRO 81 Cb 1.29 0.28 -0.01 0.00 0.13 0.00 0.00 31.00 32.69 2a3s h PRO 81 CO 0.59 1.35 -0.34 0.00 -0.23 0.00 0.00 178.00 179.37 2a3s h ALA 82 N 0.30 0.99 0.00 -0.56 0.00 -2.00 -2.86 119.26 115.14 2a3s h ALA 82 Ca -0.22 -0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.38 2a3s h ALA 82 Cb 2.10 -0.05 0.00 0.00 0.00 0.00 0.00 17.79 19.84 2a3s h ALA 82 CO 0.24 0.42 -1.03 0.43 0.00 0.00 0.00 179.25 179.32 2a3s n SER 83 N -3.49 0.93 0.40 0.00 7.64 -1.24 -4.48 113.62 113.38 2a3s n SER 83 Ca -0.00 -0.93 -0.19 0.00 1.01 0.00 0.00 58.87 58.76 2a3s n SER 83 Cb 0.50 1.05 -0.09 0.00 -1.01 0.00 0.00 64.21 64.65 2a3s n SER 83 CO 0.00 0.00 0.00 -0.08 -3.01 0.00 0.00 175.04 171.95 2a3s h GLU 84 N 0.00 -1.06 -0.11 1.43 4.81 -0.95 0.56 114.58 119.27 2a3s h GLU 84 Ca 0.00 0.07 0.03 0.00 -0.13 0.00 0.00 59.36 59.33 2a3s h GLU 84 Cb 0.51 0.24 -0.00 0.00 0.63 0.00 0.00 28.75 30.13 2a3s h GLU 84 CO 0.00 -0.70 0.48 0.00 -0.73 0.00 0.00 179.01 178.06 2a3s h ALA 85 N -0.92 1.62 0.00 2.92 0.00 -1.79 0.22 119.26 121.32 2a3s h ALA 85 Ca -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.81 2a3s h ALA 85 Cb 0.88 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.68 2a3s h ALA 85 CO 0.10 -0.54 -0.42 -0.22 0.00 0.00 0.00 179.25 178.17 2a3s h LYS 86 N 0.00 0.00 0.27 0.00 1.63 -1.30 -3.33 116.57 113.83 2a3s h LYS 86 Ca 0.05 0.00 0.01 0.00 -0.85 0.00 0.00 60.65 59.86 2a3s h LYS 86 Cb 1.01 0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 32.61 2a3s h LYS 86 CO -0.00 0.00 -0.46 1.37 -3.45 0.00 0.00 179.45 176.91 2a3s h LEU 87 N -0.95 -1.33 -1.65 5.20 -0.00 0.69 -0.60 115.31 116.68 2a3s h LEU 87 Ca 0.00 0.13 0.49 0.00 -0.00 0.00 0.00 57.88 58.50 2a3s h LEU 87 Cb 0.42 0.47 -0.11 0.00 -0.00 0.00 0.00 40.66 41.44 2a3s h LEU 87 CO 0.00 -0.56 1.07 -0.37 -0.00 0.00 0.00 178.44 178.58 2a3s h VAL 88 N -0.80 0.06 -0.50 0.15 -1.51 -1.19 1.84 116.25 114.31 2a3s h VAL 88 Ca -0.01 -0.01 0.15 0.00 -1.23 0.00 0.00 66.70 65.59 2a3s h VAL 88 Cb 0.76 0.03 -0.02 0.00 -2.13 0.00 0.00 31.29 29.93 2a3s h VAL 88 CO -0.18 0.01 0.43 -0.08 -1.23 0.00 0.00 177.57 176.51 2a3s h GLU 89 N 0.03 0.00 0.00 5.19 4.81 -1.21 1.25 114.58 124.65 2a3s h GLU 89 Ca 0.87 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 60.10 2a3s h GLU 89 Cb 3.08 0.00 0.00 0.00 0.63 0.00 0.00 28.75 32.46 2a3s h GLU 89 CO -0.26 0.00 -0.93 0.37 -0.73 0.00 0.00 179.01 177.46 2a3s h GLN 90 N 0.00 0.00 0.00 1.92 5.75 0.28 -3.29 115.11 119.77 2a3s h GLN 90 Ca 0.24 0.00 -0.14 0.00 -0.15 0.00 0.00 58.65 58.59 2a3s h GLN 90 Cb 1.09 0.00 -0.02 0.00 1.07 0.00 0.00 27.48 29.62 2a3s h GLN 90 CO -0.00 0.00 -0.69 0.00 -2.65 0.00 0.00 178.83 175.49 2a3s h ALA 91 N 2.08 0.63 0.13 3.38 0.00 0.17 -3.28 119.26 122.37 2a3s h ALA 91 Ca 0.00 -0.63 -0.29 0.00 0.00 0.00 0.00 54.91 54.00 2a3s h ALA 91 Cb 0.96 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 18.64 2a3s h ALA 91 CO 0.00 0.86 -1.34 0.74 0.00 0.00 0.00 179.25 179.52 2a3s h PHE 92 N 0.00 0.51 -1.04 0.00 0.04 -1.16 -3.44 116.94 111.84 2a3s h PHE 92 Ca -0.01 -0.37 -0.50 0.00 2.80 0.00 0.00 57.97 59.89 2a3s h PHE 92 Cb 1.43 -0.02 -0.01 0.00 2.20 0.00 0.00 35.95 39.55 2a3s h PHE 92 CO 0.00 1.32 -0.25 -0.98 -0.60 0.00 0.00 178.31 177.81 2a3s s ARG 93 N -2.64 2.44 0.03 1.51 1.70 -1.24 -5.11 118.95 115.64 2a3s s ARG 93 Ca -0.06 -1.63 -0.04 0.00 -0.47 0.00 0.00 55.73 53.53 2a3s s ARG 93 Cb 0.07 -2.47 -0.04 0.00 -0.57 0.00 0.00 34.95 31.94 2a3s s ARG 93 CO 0.88 -0.53 0.24 0.15 -1.08 0.00 0.00 175.30 174.96 2a3s s LYS 94 N -4.38 3.51 -0.88 3.89 1.02 -1.26 -4.83 119.74 116.81 2a3s s LYS 94 Ca 0.50 -0.22 -0.07 0.00 0.02 0.00 0.00 55.97 56.20 2a3s s LYS 94 Cb -0.05 -3.05 -0.06 0.00 -0.52 0.00 0.00 37.83 34.15 2a3s s LYS 94 CO 0.31 0.63 2.06 2.89 -0.92 0.00 0.00 175.35 180.32 2a3s n ARG 95 N 0.81 1.98 0.00 1.68 1.85 -1.15 -3.74 116.66 118.09 2a3s n ARG 95 Ca -0.09 -1.48 0.00 0.00 -1.00 0.00 0.00 57.85 55.28 2a3s n ARG 95 Cb 0.52 -2.49 0.00 0.00 -1.05 0.00 0.00 32.46 29.44 2a3s n ARG 95 CO 0.00 0.00 0.00 0.54 -0.01 0.00 0.00 177.63 178.16 2a3s n ARG 96 N 4.51 0.32 -3.81 2.89 5.12 -1.26 -4.89 116.66 119.55 2a3s n ARG 96 Ca 0.44 -0.55 -0.10 0.00 -1.93 0.00 0.00 57.85 55.71 2a3s n ARG 96 Cb 0.16 -0.74 -0.05 0.00 -1.16 0.00 0.00 32.46 30.66 2a3s n ARG 96 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 2a3s s GLN 97 N -0.20 1.32 0.15 5.56 -0.21 -1.25 -5.09 119.66 119.94 2a3s s GLN 97 Ca 0.00 -0.96 0.00 0.00 0.02 0.00 0.00 55.36 54.42 2a3s s GLN 97 Cb 0.00 0.48 0.00 0.00 1.00 0.00 0.00 33.01 34.49 2a3s s GLN 97 CO 0.00 -0.54 0.00 0.54 -2.12 0.00 0.00 175.29 173.17 2a3s n ARG 98 N -0.30 0.00 0.00 2.91 1.74 -1.26 -5.03 116.66 114.71 2a3s n ARG 98 Ca -0.09 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.99 2a3s n ARG 98 Cb 0.63 -0.05 0.00 0.00 -1.02 0.00 0.00 32.46 32.01 2a3s n ARG 98 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2a3s n GLY 99 N 1.69 -0.47 1.18 -0.13 0.00 -1.26 -5.07 105.19 101.13 2a3s n GLY 99 Ca 0.00 0.62 0.00 0.00 0.00 0.00 0.00 46.02 46.64 2a3s n GLY 99 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2a3s n VAL 100 N 0.00 0.00 -0.03 1.61 0.31 -1.26 -5.30 118.33 113.66 2a3s n VAL 100 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2a3s n VAL 100 Cb 0.00 -0.18 0.00 0.00 -0.91 0.00 0.00 33.84 32.75 2a3s n VAL 100 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31