#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1sce n SER 4 N 0.00 -3.04 0.00 3.14 2.88 -1.26 -4.05 113.62 111.29 1sce n SER 4 Ca 0.00 -1.16 0.00 0.00 -1.33 0.00 0.00 58.87 56.38 1sce n SER 4 Cb 0.00 -2.43 0.00 0.00 -0.75 0.00 0.00 64.21 61.03 1sce n SER 4 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1sce n GLY 5 N -2.02 1.65 3.50 0.46 0.00 -1.26 -5.11 105.19 102.40 1sce n GLY 5 Ca -0.17 -0.09 -0.35 0.00 0.00 0.00 0.00 46.02 45.41 1sce n GLY 5 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1sce s VAL 6 N 0.00 4.15 0.51 1.61 1.01 -1.26 -5.10 120.40 121.33 1sce s VAL 6 Ca 0.00 -0.25 -0.20 0.00 0.00 0.00 0.00 61.98 61.53 1sce s VAL 6 Cb 0.00 -2.87 -0.07 0.00 0.00 0.00 0.00 36.38 33.44 1sce s VAL 6 CO 0.00 0.45 1.08 -2.16 0.00 0.00 0.00 175.10 174.46 1sce s PRO 7 N 0.73 3.62 -0.54 2.72 0.04 -1.26 0.29 135.00 140.61 1sce s PRO 7 Ca 0.01 1.47 -0.11 0.00 0.04 0.00 0.00 61.00 62.40 1sce s PRO 7 Cb -0.14 -2.06 0.14 0.00 0.04 0.00 0.00 34.50 32.47 1sce s PRO 7 CO 0.02 -0.60 0.43 0.50 0.04 0.00 0.00 177.00 177.40 1sce s ARG 8 N -3.25 2.73 0.24 4.56 3.52 -1.26 -4.84 118.95 120.65 1sce s ARG 8 Ca 0.69 -1.87 -0.31 0.00 -0.13 0.00 0.00 55.73 54.12 1sce s ARG 8 Cb -0.19 -4.06 -0.11 0.00 -1.56 0.00 0.00 34.95 29.03 1sce s ARG 8 CO 0.23 -1.24 1.55 -0.51 -0.81 0.00 0.00 175.30 174.52 1sce s LEU 9 N 1.21 4.37 0.68 -0.88 1.02 -1.26 -4.92 118.68 118.89 1sce s LEU 9 Ca 0.07 2.77 -0.15 0.00 0.02 0.00 0.00 54.13 56.84 1sce s LEU 9 Cb -0.25 -3.62 0.01 0.00 0.02 0.00 0.00 46.19 42.35 1sce s LEU 9 CO -0.01 -0.83 1.13 -0.76 0.02 0.00 0.00 176.35 175.90 1sce s LEU 10 N 0.11 3.37 0.71 1.79 1.02 -1.26 -5.05 118.68 119.37 1sce s LEU 10 Ca 0.65 2.08 -0.02 0.00 0.02 0.00 0.00 54.13 56.86 1sce s LEU 10 Cb -0.45 -4.56 0.11 0.00 0.02 0.00 0.00 46.19 41.31 1sce s LEU 10 CO 0.41 -1.79 0.99 0.42 0.02 0.00 0.00 176.35 176.40 1sce s THR 11 N -2.27 2.22 0.16 5.49 -4.23 -1.26 -4.94 115.64 110.80 1sce s THR 11 Ca 0.68 -0.53 -0.13 0.00 -1.18 0.00 0.00 61.69 60.54 1sce s THR 11 Cb -0.22 -2.69 0.04 0.00 1.34 0.00 0.00 72.50 70.97 1sce s THR 11 CO 0.42 0.00 1.68 0.00 -0.54 0.00 0.00 174.62 176.19 1sce h ALA 12 N -0.53 0.69 -0.31 3.99 0.00 -2.00 -2.82 119.26 118.27 1sce h ALA 12 Ca -0.39 -0.19 -0.12 0.00 0.00 0.00 0.00 54.91 54.21 1sce h ALA 12 Cb 1.27 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1sce h ALA 12 CO 0.44 0.36 -0.31 0.66 0.00 0.00 0.00 179.25 180.40 1sce h SER 13 N 0.73 0.68 -0.71 0.00 4.64 -2.00 -2.74 113.55 114.14 1sce h SER 13 Ca 0.17 -0.27 -0.03 0.00 -0.47 0.00 0.00 61.79 61.19 1sce h SER 13 Cb 0.28 -0.19 -0.03 0.00 -0.31 0.00 0.00 62.40 62.15 1sce h SER 13 CO -0.00 0.95 0.34 -0.33 -0.87 0.00 0.00 176.83 176.91 1sce h GLU 14 N 0.56 1.03 -0.69 4.77 5.08 -1.93 -2.47 114.58 120.94 1sce h GLU 14 Ca 0.07 -0.15 -0.05 0.00 -1.00 0.00 0.00 59.36 58.23 1sce h GLU 14 Cb 0.80 -0.18 -0.03 0.00 0.50 0.00 0.00 28.75 29.84 1sce h GLU 14 CO 0.07 0.81 0.25 0.00 -1.00 0.00 0.00 179.01 179.14 1sce h ARG 15 N 1.00 1.04 -0.69 2.33 3.08 -1.38 -2.11 114.38 117.66 1sce h ARG 15 Ca 0.25 -0.19 -0.03 0.00 0.07 0.00 0.00 59.98 60.07 1sce h ARG 15 Cb 0.12 -0.17 -0.03 0.00 0.08 0.00 0.00 29.97 29.97 1sce h ARG 15 CO -0.03 0.87 0.30 0.93 -1.07 0.00 0.00 179.97 180.96 1sce h GLU 16 N 1.01 1.00 0.00 0.04 5.08 -1.21 -1.01 114.58 119.49 1sce h GLU 16 Ca 0.23 -0.15 -0.04 0.00 -1.00 0.00 0.00 59.36 58.40 1sce h GLU 16 Cb 0.24 -0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.30 1sce h GLU 16 CO -0.01 0.79 -0.20 0.00 -1.00 0.00 0.00 179.01 178.59 1sce h ARG 17 N 0.98 0.00 0.05 2.33 3.08 -0.94 -3.28 114.38 116.60 1sce h ARG 17 Ca 0.24 0.00 -0.35 0.00 0.07 0.00 0.00 59.98 59.94 1sce h ARG 17 Cb 0.15 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.16 1sce h ARG 17 CO -0.03 0.20 -2.04 1.28 -1.07 0.00 0.00 179.97 178.31 1sce n LEU 18 N -3.54 1.77 -0.31 3.04 4.77 -0.78 -4.51 117.00 117.44 1sce n LEU 18 Ca -0.01 0.19 0.14 0.00 -0.03 0.00 0.00 56.01 56.30 1sce n LEU 18 Cb 0.35 -0.45 0.30 0.00 -2.33 0.00 0.00 43.42 41.29 1sce n LEU 18 CO 0.32 0.67 0.91 -0.33 -1.33 0.00 0.00 177.39 177.64 1sce h GLU 19 N 0.03 0.14 -0.95 3.23 5.08 -1.27 -0.77 114.58 120.07 1sce h GLU 19 Ca -0.42 -0.01 0.24 0.00 -1.00 0.00 0.00 59.36 58.17 1sce h GLU 19 Cb 2.04 -0.03 -0.06 0.00 0.50 0.00 0.00 28.75 31.19 1sce h GLU 19 CO 0.05 0.09 0.65 -1.35 -1.00 0.00 0.00 179.01 177.45 1sce h PRO 20 N 0.14 0.25 0.00 2.33 0.11 -1.79 -1.55 132.00 131.49 1sce h PRO 20 Ca 0.58 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.67 1sce h PRO 20 Cb 1.20 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.25 1sce h PRO 20 CO -0.72 0.16 -0.61 1.19 -0.21 0.00 0.00 178.00 177.81 1sce n PHE 21 N -4.44 0.51 -0.32 0.65 3.72 -0.30 -4.44 117.46 112.85 1sce n PHE 21 Ca 0.21 0.15 0.16 0.00 -0.05 0.00 0.00 57.45 57.92 1sce n PHE 21 Cb 0.86 -0.63 0.35 0.00 -0.94 0.00 0.00 39.48 39.12 1sce n PHE 21 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 1sce h ILE 22 N 0.00 0.43 0.00 4.37 2.04 -1.27 0.73 117.51 123.81 1sce h ILE 22 Ca 0.00 -0.13 0.00 0.00 1.00 0.00 0.00 64.86 65.73 1sce h ILE 22 Cb 0.73 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.81 1sce h ILE 22 CO 0.00 0.07 0.00 0.44 0.00 0.00 0.00 178.15 178.66 1sce h ASP 23 N 0.39 0.00 -0.30 1.72 5.19 -1.78 -3.13 116.42 118.50 1sce h ASP 23 Ca 0.61 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 57.02 1sce h ASP 23 Cb 1.22 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.73 1sce h ASP 23 CO -0.55 0.00 0.00 0.00 -3.12 0.00 0.00 179.24 175.57 1sce n GLN 24 N -2.32 1.94 -2.57 3.56 3.00 0.25 -4.93 117.38 116.32 1sce n GLN 24 Ca 0.04 -1.44 -0.41 0.00 -0.01 0.00 0.00 57.00 55.17 1sce n GLN 24 Cb 0.34 -1.39 -0.04 0.00 0.00 0.00 0.00 30.24 29.15 1sce n GLN 24 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1sce s ILE 25 N -1.60 4.05 -0.08 5.09 1.01 -1.19 -4.42 121.20 124.06 1sce s ILE 25 Ca 0.32 1.73 0.03 0.00 0.00 0.00 0.00 60.65 62.73 1sce s ILE 25 Cb 0.17 -4.11 -0.02 0.00 0.01 0.00 0.00 42.46 38.52 1sce s ILE 25 CO 0.24 0.28 -0.18 -2.28 0.00 0.00 0.00 174.94 173.01 1sce s HIS 26 N -0.11 2.64 -0.11 3.97 5.65 -0.52 -4.99 115.29 121.82 1sce s HIS 26 Ca 0.49 -0.53 -0.01 0.00 0.25 0.00 0.00 55.06 55.27 1sce s HIS 26 Cb -0.28 -1.69 -0.03 0.00 -1.18 0.00 0.00 32.58 29.41 1sce s HIS 26 CO 0.33 -0.09 -0.07 0.71 -0.65 0.00 0.00 174.74 174.97 1sce s TYR 27 N -0.17 2.93 0.26 3.88 1.51 -1.26 -0.43 117.35 124.06 1sce s TYR 27 Ca -0.01 -0.26 -0.00 0.00 -1.01 0.00 0.00 57.07 55.79 1sce s TYR 27 Cb -0.14 -1.83 -0.04 0.00 -0.11 0.00 0.00 41.96 39.85 1sce s TYR 27 CO 0.03 0.07 0.45 -1.54 -1.11 0.00 0.00 175.55 173.45 1sce s SER 28 N -0.11 6.36 0.59 2.29 1.04 -0.83 -5.03 113.70 118.02 1sce s SER 28 Ca 0.01 0.41 -0.20 0.00 0.48 0.00 0.00 55.95 56.65 1sce s SER 28 Cb -0.13 -2.01 -0.03 0.00 0.10 0.00 0.00 66.02 63.94 1sce s SER 28 CO 0.03 -0.14 1.29 -2.84 0.98 0.00 0.00 173.24 172.56 1sce s PRO 29 N -3.72 2.89 0.21 4.02 0.02 -1.26 -4.55 135.00 132.61 1sce s PRO 29 Ca 0.39 2.05 -0.19 0.00 0.02 0.00 0.00 61.00 63.27 1sce s PRO 29 Cb -0.10 -2.02 -0.08 0.00 0.02 0.00 0.00 34.50 32.32 1sce s PRO 29 CO 0.31 -1.33 0.71 1.03 -0.33 0.00 0.00 177.00 177.39 1sce s ARG 30 N -3.19 4.23 -0.01 5.54 0.52 -1.26 -4.77 118.95 120.01 1sce s ARG 30 Ca 0.77 0.84 0.07 0.00 -0.52 0.00 0.00 55.73 56.90 1sce s ARG 30 Cb -0.36 -2.89 -0.02 0.00 0.52 0.00 0.00 34.95 32.19 1sce s ARG 30 CO 0.40 0.40 -0.23 1.52 0.02 0.00 0.00 175.30 177.42 1sce s TYR 31 N -1.51 2.43 0.88 -0.53 -0.85 -0.96 -4.94 117.35 111.87 1sce s TYR 31 Ca 0.42 -0.36 -0.11 0.00 -0.52 0.00 0.00 57.07 56.50 1sce s TYR 31 Cb -0.17 -1.51 0.17 0.00 0.38 0.00 0.00 41.96 40.84 1sce s TYR 31 CO 0.21 0.05 1.21 0.00 -1.52 0.00 0.00 175.55 175.51 1sce s ALA 32 N -0.69 2.71 0.07 9.51 0.00 -1.26 -1.35 121.76 130.74 1sce s ALA 32 Ca 0.11 -1.34 -0.06 0.00 0.00 0.00 0.00 51.96 50.67 1sce s ALA 32 Cb -0.10 -2.55 0.02 0.00 0.00 0.00 0.00 23.12 20.49 1sce s ALA 32 CO 0.00 -2.10 0.27 -3.47 0.00 0.00 0.00 175.76 170.46 1sce n ASP 33 N -3.46 -0.53 0.25 0.00 2.03 -0.76 -4.89 116.55 109.20 1sce n ASP 33 Ca 0.15 -1.31 -0.18 0.00 0.52 0.00 0.00 54.79 53.97 1sce n ASP 33 Cb 0.60 0.87 -0.10 0.00 -0.72 0.00 0.00 41.12 41.77 1sce n ASP 33 CO 0.00 0.00 0.00 0.44 -1.92 0.00 0.00 177.20 175.72 1sce h ASP 34 N 0.55 -1.39 0.00 1.67 3.32 -2.04 -3.35 116.42 115.18 1sce h ASP 34 Ca -0.08 0.12 0.00 0.00 0.02 0.00 0.00 57.03 57.09 1sce h ASP 34 Cb 0.34 0.47 0.00 0.00 0.22 0.00 0.00 39.33 40.36 1sce h ASP 34 CO 0.11 -0.63 -0.08 1.21 -1.72 0.00 0.00 179.24 178.12 1sce n GLU 35 N -5.54 1.30 -4.34 3.56 2.13 -1.26 -5.06 120.64 111.43 1sce n GLU 35 Ca -0.11 -1.34 -0.19 0.00 0.66 0.00 0.00 57.16 56.18 1sce n GLU 35 Cb 0.45 -0.87 -0.15 0.00 0.27 0.00 0.00 31.44 31.13 1sce n GLU 35 CO 0.00 0.00 0.00 0.71 -0.41 0.00 0.00 177.13 177.43 1sce s TYR 36 N -0.92 0.82 -0.15 4.31 2.02 -1.26 -5.11 117.35 117.06 1sce s TYR 36 Ca 0.06 -0.18 -0.07 0.00 -0.37 0.00 0.00 57.07 56.51 1sce s TYR 36 Cb 0.06 -0.57 -0.04 0.00 -0.40 0.00 0.00 41.96 41.00 1sce s TYR 36 CO 0.01 -0.06 0.10 -1.21 -1.57 0.00 0.00 175.55 172.81 1sce s GLU 37 N 0.05 3.74 0.24 -0.62 2.02 -1.26 -1.83 118.70 121.04 1sce s GLU 37 Ca -0.01 -0.24 0.12 0.00 0.02 0.00 0.00 54.97 54.85 1sce s GLU 37 Cb -0.06 -3.21 -0.05 0.00 0.10 0.00 0.00 34.13 30.91 1sce s GLU 37 CO 0.00 0.50 -0.21 0.71 0.02 0.00 0.00 175.26 176.28 1sce s TYR 38 N -0.26 2.26 -0.12 1.61 2.02 -0.46 -4.98 117.35 117.43 1sce s TYR 38 Ca 0.10 -0.35 -0.31 0.00 -0.37 0.00 0.00 57.07 56.13 1sce s TYR 38 Cb -0.12 -1.05 0.13 0.00 -0.40 0.00 0.00 41.96 40.52 1sce s TYR 38 CO 0.01 0.60 1.03 -0.98 -1.57 0.00 0.00 175.55 174.65 1sce s ARG 39 N -3.13 0.57 0.02 -0.62 1.70 -1.26 -2.26 118.95 113.97 1sce s ARG 39 Ca 0.25 -0.09 0.05 0.00 -0.47 0.00 0.00 55.73 55.47 1sce s ARG 39 Cb -0.06 0.26 -0.02 0.00 -0.57 0.00 0.00 34.95 34.56 1sce s ARG 39 CO 0.12 -0.22 -0.15 -3.38 -1.08 0.00 0.00 175.30 170.59 1sce s HIS 40 N -2.16 1.33 -0.13 5.89 -3.43 -1.26 -5.02 115.29 110.51 1sce s HIS 40 Ca 0.04 -0.32 -0.05 0.00 -0.80 0.00 0.00 55.06 53.93 1sce s HIS 40 Cb -0.01 -0.81 -0.04 0.00 -1.43 0.00 0.00 32.58 30.29 1sce s HIS 40 CO -0.04 0.03 0.06 0.08 -2.00 0.00 0.00 174.74 172.86 1sce s VAL 41 N -0.69 4.83 -0.21 -5.38 1.01 -1.26 -1.96 120.40 116.74 1sce s VAL 41 Ca 0.04 -0.04 0.02 0.00 0.00 0.00 0.00 61.98 61.99 1sce s VAL 41 Cb -0.07 -3.10 0.04 0.00 0.00 0.00 0.00 36.38 33.25 1sce s VAL 41 CO 0.01 0.57 -0.14 -0.04 0.00 0.00 0.00 175.10 175.49 1sce s MET 42 N -0.55 2.48 0.14 2.72 -1.94 0.42 -5.00 119.30 117.57 1sce s MET 42 Ca 0.11 -1.02 -0.16 0.00 -1.71 0.00 0.00 55.69 52.91 1sce s MET 42 Cb -0.12 -2.64 -0.07 0.00 2.01 0.00 0.00 34.83 34.01 1sce s MET 42 CO 0.02 -0.39 0.57 -0.51 -0.01 0.00 0.00 175.02 174.70 1sce s LEU 43 N 1.25 4.38 0.36 -0.03 1.43 -1.26 -1.44 118.68 123.37 1sce s LEU 43 Ca -0.02 1.15 -0.27 0.00 -1.03 0.00 0.00 54.13 53.96 1sce s LEU 43 Cb -0.16 -3.21 -0.09 0.00 0.03 0.00 0.00 46.19 42.76 1sce s LEU 43 CO -0.09 0.14 1.28 -2.16 0.23 0.00 0.00 176.35 175.74 1sce s PRO 44 N -1.76 4.19 0.43 1.29 0.04 -1.26 -4.88 135.00 133.06 1sce s PRO 44 Ca 0.36 2.12 0.27 0.00 0.04 0.00 0.00 61.00 63.79 1sce s PRO 44 Cb -0.16 -2.91 1.32 0.00 0.04 0.00 0.00 34.50 32.78 1sce s PRO 44 CO 0.19 -0.29 1.70 0.87 0.04 0.00 0.00 177.00 179.51 1sce h LYS 45 N 3.05 0.19 -0.25 4.56 1.57 -1.98 -0.24 116.57 123.47 1sce h LYS 45 Ca -0.49 -0.01 -0.05 0.00 -1.87 0.00 0.00 60.65 58.23 1sce h LYS 45 Cb 1.23 -0.04 -0.01 0.00 0.08 0.00 0.00 32.23 33.49 1sce h LYS 45 CO 0.64 0.13 -0.05 0.00 -0.57 0.00 0.00 179.45 179.59 1sce h ALA 46 N 1.57 1.44 -0.17 3.86 0.00 -2.04 -3.05 119.26 120.88 1sce h ALA 46 Ca 0.71 -0.20 -0.02 0.00 0.00 0.00 0.00 54.91 55.40 1sce h ALA 46 Cb 2.15 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.82 1sce h ALA 46 CO -0.32 0.39 0.01 1.98 0.00 0.00 0.00 179.25 181.30 1sce h MET 47 N 0.37 0.24 -0.12 0.00 1.85 -1.39 -2.83 114.93 113.05 1sce h MET 47 Ca 0.08 -0.03 0.04 0.00 -0.61 0.00 0.00 59.70 59.17 1sce h MET 47 Cb 0.34 -0.05 -0.00 0.00 0.43 0.00 0.00 31.60 32.32 1sce h MET 47 CO 0.01 0.26 0.14 -0.07 -0.40 0.00 0.00 176.91 176.86 1sce h LEU 48 N 0.24 0.00 -0.95 3.39 3.38 -1.66 0.16 115.31 119.88 1sce h LEU 48 Ca 0.06 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.99 1sce h LEU 48 Cb 0.16 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1sce h LEU 48 CO 0.00 0.00 -0.17 0.11 0.09 0.00 0.00 178.44 178.47 1sce h LYS 49 N 0.00 0.00 0.00 1.13 1.57 -1.70 -3.17 116.57 114.40 1sce h LYS 49 Ca 0.06 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.58 1sce h LYS 49 Cb 0.33 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.60 1sce h LYS 49 CO -0.00 0.17 -1.56 0.00 -0.57 0.00 0.00 179.45 177.49 1sce h ALA 50 N 1.83 0.71 -2.70 3.86 0.00 -0.86 -3.47 119.26 118.63 1sce h ALA 50 Ca -0.00 -1.27 -0.53 0.00 0.00 0.00 0.00 54.91 53.11 1sce h ALA 50 Cb 0.79 0.37 0.06 0.00 0.00 0.00 0.00 17.79 19.01 1sce h ALA 50 CO 0.02 1.41 0.89 0.42 0.00 0.00 0.00 179.25 181.99 1sce s ILE 51 N -2.68 2.31 0.31 0.00 1.01 -0.99 -4.93 121.20 116.23 1sce s ILE 51 Ca -0.04 0.24 -0.28 0.00 0.00 0.00 0.00 60.65 60.57 1sce s ILE 51 Cb 0.08 -3.15 -0.13 0.00 0.01 0.00 0.00 42.46 39.27 1sce s ILE 51 CO 0.82 0.03 1.21 -2.65 0.00 0.00 0.00 174.94 174.35 1sce n PRO 52 N 3.15 1.86 -0.33 2.79 -0.02 -1.26 -4.91 135.00 136.28 1sce n PRO 52 Ca 0.11 0.65 0.07 0.00 -2.02 0.00 0.00 63.50 62.31 1sce n PRO 52 Cb 0.38 -2.18 0.23 0.00 -0.02 0.00 0.00 33.50 31.91 1sce n PRO 52 CO 0.00 0.00 0.00 1.15 1.98 0.00 0.00 175.50 178.63 1sce h THR 53 N 2.44 0.84 0.00 3.45 2.02 -1.97 -0.65 112.91 119.04 1sce h THR 53 Ca -0.44 -0.28 0.00 0.00 0.77 0.00 0.00 66.41 66.46 1sce h THR 53 Cb 1.30 -0.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.66 1sce h THR 53 CO 0.64 0.15 0.00 -0.90 0.37 0.00 0.00 175.52 175.78 1sce n ASP 54 N -4.73 0.00 -0.20 4.18 5.75 -1.26 -1.57 116.55 118.72 1sce n ASP 54 Ca 0.18 -0.43 0.12 0.00 -0.01 0.00 0.00 54.79 54.65 1sce n ASP 54 Cb 0.38 -0.02 0.16 0.00 -1.03 0.00 0.00 41.12 40.61 1sce n ASP 54 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1sce n TYR 55 N -1.02 0.00 -4.01 2.11 4.02 -0.25 -4.91 117.16 113.10 1sce n TYR 55 Ca 0.11 0.00 -0.35 0.00 -0.01 0.00 0.00 57.90 57.65 1sce n TYR 55 Cb 0.05 -0.10 -0.06 0.00 -0.02 0.00 0.00 39.34 39.21 1sce n TYR 55 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 1sce s PHE 56 N -2.71 3.44 -0.13 -0.72 0.40 -0.61 -1.38 117.98 116.27 1sce s PHE 56 Ca 0.17 0.35 -0.29 0.00 -0.60 0.00 0.00 56.93 56.55 1sce s PHE 56 Cb 0.18 -1.83 -0.01 0.00 0.51 0.00 0.00 43.02 41.87 1sce s PHE 56 CO 0.64 0.63 1.02 1.21 0.70 0.00 0.00 175.22 179.42 1sce s ASN 57 N -1.45 7.21 0.27 1.36 3.84 0.53 -4.68 114.94 122.02 1sce s ASN 57 Ca 0.20 1.50 -0.03 0.00 0.21 0.00 0.00 52.86 54.75 1sce s ASN 57 Cb -0.12 -2.55 0.40 0.00 -0.55 0.00 0.00 41.25 38.43 1sce s ASN 57 CO 0.10 -0.50 1.89 -0.65 -2.79 0.00 0.00 177.10 175.15 1sce h PRO 58 N 7.18 1.16 -2.13 0.43 0.11 -1.93 -1.84 132.00 134.97 1sce h PRO 58 Ca -0.28 -0.07 -0.79 0.00 0.11 0.00 0.00 66.00 64.97 1sce h PRO 58 Cb 1.13 -0.26 -0.28 0.00 0.11 0.00 0.00 31.00 31.70 1sce h PRO 58 CO 0.88 0.77 0.99 -0.85 -0.21 0.00 0.00 178.00 179.58 1sce n GLU 59 N -4.49 4.25 0.00 1.05 0.28 -1.26 -4.48 120.64 115.99 1sce n GLU 59 Ca 0.15 -4.19 0.00 0.00 -0.16 0.00 0.00 57.16 52.96 1sce n GLU 59 Cb 0.17 -2.38 0.00 0.00 1.43 0.00 0.00 31.44 30.66 1sce n GLU 59 CO 0.00 0.00 0.00 -2.37 -0.16 0.00 0.00 177.13 174.60 1sce n THR 60 N -0.27 0.00 -0.21 3.84 5.66 -1.21 -5.01 114.28 117.08 1sce n THR 60 Ca 0.49 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.49 1sce n THR 60 Cb 0.26 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.04 1sce n THR 60 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1sce n GLY 61 N 0.00 0.65 4.02 1.09 0.00 -0.70 -5.06 105.19 105.19 1sce n GLY 61 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.80 1sce n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1sce s THR 62 N -2.47 2.03 0.29 2.61 -4.23 -1.26 -4.85 115.64 107.76 1sce s THR 62 Ca 0.00 -0.77 -0.22 0.00 -1.18 0.00 0.00 61.69 59.52 1sce s THR 62 Cb 0.00 -2.26 -0.09 0.00 1.34 0.00 0.00 72.50 71.49 1sce s THR 62 CO 0.00 0.00 0.82 -0.76 -0.54 0.00 0.00 174.62 174.14 1sce s LEU 63 N -4.99 4.28 0.72 4.79 1.43 -1.26 -0.35 118.68 123.30 1sce s LEU 63 Ca 0.66 1.57 -0.11 0.00 -1.03 0.00 0.00 54.13 55.22 1sce s LEU 63 Cb -0.05 -3.87 0.02 0.00 0.03 0.00 0.00 46.19 42.33 1sce s LEU 63 CO 0.43 -0.06 1.07 0.00 0.23 0.00 0.00 176.35 178.02 1sce s ARG 64 N -2.21 2.74 0.22 1.70 1.70 -0.48 -4.61 118.95 118.01 1sce s ARG 64 Ca 0.48 0.79 -0.32 0.00 -0.47 0.00 0.00 55.73 56.22 1sce s ARG 64 Cb -0.16 -1.98 -0.12 0.00 -0.57 0.00 0.00 34.95 32.12 1sce s ARG 64 CO 0.21 -1.20 1.66 -0.89 -1.08 0.00 0.00 175.30 174.00 1sce n ILE 65 N -3.17 0.30 -4.75 4.99 2.08 -1.26 -4.97 119.36 112.57 1sce n ILE 65 Ca 0.07 -0.07 -0.32 0.00 0.56 0.00 0.00 62.75 62.98 1sce n ILE 65 Cb 0.55 -1.90 -0.12 0.00 -0.75 0.00 0.00 39.64 37.42 1sce n ILE 65 CO 0.00 0.00 0.00 -0.76 0.56 0.00 0.00 176.55 176.35 1sce s LEU 66 N 0.68 2.84 0.88 1.39 1.43 -1.26 -5.03 118.68 119.60 1sce s LEU 66 Ca 0.73 -0.20 -0.13 0.00 -1.03 0.00 0.00 54.13 53.49 1sce s LEU 66 Cb -0.53 -1.61 0.12 0.00 0.03 0.00 0.00 46.19 44.20 1sce s LEU 66 CO 0.38 0.32 1.20 -1.10 0.23 0.00 0.00 176.35 177.38 1sce s GLN 67 N -0.96 1.40 0.16 1.70 -0.21 -1.26 -4.70 119.66 115.79 1sce s GLN 67 Ca 0.13 0.03 -0.20 0.00 0.02 0.00 0.00 55.36 55.34 1sce s GLN 67 Cb -0.11 -1.89 0.06 0.00 1.00 0.00 0.00 33.01 32.07 1sce s GLN 67 CO 0.02 -1.97 1.64 1.49 -2.12 0.00 0.00 175.29 174.36 1sce h GLU 68 N -1.33 -0.15 0.00 2.91 4.81 -1.98 -1.62 114.58 117.22 1sce h GLU 68 Ca -0.47 0.01 -0.03 0.00 -0.13 0.00 0.00 59.36 58.75 1sce h GLU 68 Cb 1.31 0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.72 1sce h GLU 68 CO 0.58 -0.10 -0.13 0.93 -0.73 0.00 0.00 179.01 179.56 1sce h GLU 69 N -0.16 0.00 0.23 1.92 5.08 -1.99 -1.57 114.58 118.09 1sce h GLU 69 Ca 0.16 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.51 1sce h GLU 69 Cb 0.40 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.65 1sce h GLU 69 CO -0.40 0.13 -0.11 0.93 -1.00 0.00 0.00 179.01 178.56 1sce h GLU 70 N 0.00 -0.29 -0.26 2.33 5.08 -1.69 -2.52 114.58 117.23 1sce h GLU 70 Ca -0.00 0.02 -0.04 0.00 -1.00 0.00 0.00 59.36 58.34 1sce h GLU 70 Cb 0.26 0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 1sce h GLU 70 CO 0.02 0.07 -0.03 0.11 -1.00 0.00 0.00 179.01 178.18 1sce h TRP 71 N -0.91 0.41 -0.42 4.33 5.08 -1.22 -2.64 115.95 120.57 1sce h TRP 71 Ca -0.03 -0.04 -0.06 0.00 1.08 0.00 0.00 58.89 59.84 1sce h TRP 71 Cb 0.50 -0.12 -0.02 0.00 -3.00 0.00 0.00 29.16 26.52 1sce h TRP 71 CO 0.06 0.44 0.01 0.00 -1.28 0.00 0.00 178.44 177.66 1sce h ARG 72 N 0.39 0.68 0.00 0.12 3.08 -1.36 -1.48 114.38 115.82 1sce h ARG 72 Ca 0.09 -0.17 -0.02 0.00 0.07 0.00 0.00 59.98 59.95 1sce h ARG 72 Cb 0.30 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.26 1sce h ARG 72 CO 0.01 0.69 -0.07 0.78 -1.07 0.00 0.00 179.97 180.31 1sce h GLY 73 N 0.93 0.00 2.00 0.04 0.00 -1.08 -1.31 103.07 103.65 1sce h GLY 73 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.46 1sce h GLY 73 CO 0.01 0.00 0.00 1.41 0.00 0.00 0.00 176.54 177.96 1sce h LEU 74 N 0.00 0.00 0.00 3.11 3.38 -1.17 -3.47 115.31 117.16 1sce h LEU 74 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1sce h LEU 74 Cb 0.41 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.16 1sce h LEU 74 CO 0.01 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.15 1sce n GLY 75 N 1.06 1.69 3.74 0.83 0.00 -0.49 -4.83 105.19 107.19 1sce n GLY 75 Ca 0.05 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.65 1sce n GLY 75 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1sce s ILE 76 N -2.02 2.90 -0.13 -0.61 1.09 -1.16 -5.00 121.20 116.27 1sce s ILE 76 Ca 0.00 0.74 0.03 0.00 -1.10 0.00 0.00 60.65 60.32 1sce s ILE 76 Cb 0.00 -3.47 0.01 0.00 -1.06 0.00 0.00 42.46 37.94 1sce s ILE 76 CO 0.00 0.11 -0.21 -0.89 -0.10 0.00 0.00 174.94 173.85 1sce s THR 77 N 0.14 1.99 0.28 2.92 2.01 -1.26 -4.17 115.64 117.55 1sce s THR 77 Ca 0.59 -0.94 -0.18 0.00 0.31 0.00 0.00 61.69 61.47 1sce s THR 77 Cb -0.40 -1.76 0.02 0.00 0.01 0.00 0.00 72.50 70.37 1sce s THR 77 CO 0.40 0.54 0.66 -1.10 -0.69 0.00 0.00 174.62 174.43 1sce s GLN 78 N 0.77 1.77 1.38 4.92 -0.21 -1.26 -5.16 119.66 121.87 1sce s GLN 78 Ca -0.09 -1.11 -0.23 0.00 0.02 0.00 0.00 55.36 53.95 1sce s GLN 78 Cb -0.16 0.57 0.35 0.00 1.00 0.00 0.00 33.01 34.78 1sce s GLN 78 CO -0.00 -0.80 0.99 -1.12 -2.12 0.00 0.00 175.29 172.24 1sce s SER 79 N -2.96 -0.62 0.04 5.90 0.01 -1.26 -4.97 113.70 109.84 1sce s SER 79 Ca 0.15 0.67 0.02 0.00 1.31 0.00 0.00 55.95 58.10 1sce s SER 79 Cb -0.04 -0.90 -0.25 0.00 0.21 0.00 0.00 66.02 65.03 1sce s SER 79 CO 0.08 -5.07 0.97 0.25 0.41 0.00 0.00 173.24 169.89 1sce h LEU 80 N -3.22 0.23 -0.37 2.44 5.85 -2.05 -3.35 115.31 114.84 1sce h LEU 80 Ca -0.41 -0.30 0.00 0.00 0.84 0.00 0.00 57.88 58.01 1sce h LEU 80 Cb 1.32 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.27 1sce h LEU 80 CO 0.26 1.25 0.00 0.61 -0.34 0.00 0.00 178.44 180.22 1sce n GLY 81 N 1.55 -0.98 3.76 3.75 0.00 -1.26 -4.80 105.19 107.21 1sce n GLY 81 Ca -0.11 0.03 -0.41 0.00 0.00 0.00 0.00 46.02 45.53 1sce n GLY 81 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1sce s TRP 82 N -3.15 3.26 0.00 1.61 0.52 -1.26 -5.03 118.94 114.89 1sce s TRP 82 Ca 0.04 1.51 0.04 0.00 0.02 0.00 0.00 56.10 57.71 1sce s TRP 82 Cb 0.07 -3.53 -0.01 0.00 -1.15 0.00 0.00 33.47 28.85 1sce s TRP 82 CO 0.25 -1.37 -0.14 -1.21 0.02 0.00 0.00 176.95 174.50 1sce s GLU 83 N -1.54 1.06 0.01 4.98 2.02 -1.26 -5.01 118.70 118.95 1sce s GLU 83 Ca 0.48 -0.56 -0.21 0.00 0.02 0.00 0.00 54.97 54.69 1sce s GLU 83 Cb -0.37 -1.04 -0.05 0.00 0.10 0.00 0.00 34.13 32.77 1sce s GLU 83 CO 0.47 0.28 0.63 1.41 0.02 0.00 0.00 175.26 178.07 1sce s MET 84 N -0.55 4.35 0.35 1.61 -2.45 -1.26 -5.07 119.30 116.28 1sce s MET 84 Ca 0.04 0.80 0.03 0.00 -1.25 0.00 0.00 55.69 55.32 1sce s MET 84 Cb -0.06 -3.34 -0.04 0.00 1.25 0.00 0.00 34.83 32.64 1sce s MET 84 CO -0.00 0.37 0.11 1.52 1.05 0.00 0.00 175.02 178.07 1sce s TYR 85 N -0.22 1.77 0.02 4.11 -0.85 -1.26 -4.90 117.35 116.02 1sce s TYR 85 Ca 0.32 -1.20 0.05 0.00 -0.52 0.00 0.00 57.07 55.72 1sce s TYR 85 Cb -0.19 -1.10 -0.02 0.00 0.38 0.00 0.00 41.96 41.03 1sce s TYR 85 CO 0.18 -0.26 -0.14 -1.21 -1.52 0.00 0.00 175.55 172.60 1sce s GLU 86 N -3.82 1.03 0.25 -3.49 2.02 -1.26 -5.03 118.70 108.40 1sce s GLU 86 Ca 0.31 -0.68 -0.30 0.00 0.02 0.00 0.00 54.97 54.32 1sce s GLU 86 Cb 0.05 -1.03 -0.09 0.00 0.10 0.00 0.00 34.13 33.16 1sce s GLU 86 CO 0.15 0.26 1.12 0.08 0.02 0.00 0.00 175.26 176.89 1sce s VAL 87 N -0.67 3.52 -0.27 2.63 1.01 -1.26 -5.01 120.40 120.36 1sce s VAL 87 Ca 0.03 1.47 -0.04 0.00 0.00 0.00 0.00 61.98 63.44 1sce s VAL 87 Cb -0.07 -3.93 0.01 0.00 0.00 0.00 0.00 36.38 32.39 1sce s VAL 87 CO 0.01 0.32 0.01 -1.00 0.00 0.00 0.00 175.10 174.44 1sce s HIS 88 N -0.89 3.10 0.20 5.22 0.09 -1.26 -5.10 115.29 116.66 1sce s HIS 88 Ca 0.46 -1.23 -0.29 0.00 -0.00 0.00 0.00 55.06 54.01 1sce s HIS 88 Cb -0.32 -2.16 -0.08 0.00 -0.00 0.00 0.00 32.58 30.02 1sce s HIS 88 CO 0.40 -0.64 0.89 0.08 -0.00 0.00 0.00 174.74 175.47 1sce s VAL 89 N 1.42 4.21 0.98 -0.90 1.01 -1.26 -5.07 120.40 120.79 1sce s VAL 89 Ca 0.02 1.97 -0.13 0.00 0.00 0.00 0.00 61.98 63.83 1sce s VAL 89 Cb -0.17 -4.27 0.18 0.00 0.00 0.00 0.00 36.38 32.12 1sce s VAL 89 CO -0.01 0.49 1.13 -2.16 0.00 0.00 0.00 175.10 174.54 1sce s PRO 90 N -1.04 0.58 0.48 2.72 0.04 -1.26 -4.99 135.00 131.53 1sce s PRO 90 Ca 0.40 0.29 -0.23 0.00 0.04 0.00 0.00 61.00 61.51 1sce s PRO 90 Cb -0.25 -1.77 -0.07 0.00 0.04 0.00 0.00 34.50 32.45 1sce s PRO 90 CO 0.30 -2.58 1.23 -1.21 0.04 0.00 0.00 177.00 174.78 1sce s GLU 91 N -5.20 3.60 0.56 4.56 8.01 -1.26 -4.89 118.70 124.07 1sce s GLU 91 Ca 0.66 1.94 0.20 0.00 0.01 0.00 0.00 54.97 57.78 1sce s GLU 91 Cb -0.15 -2.39 1.10 0.00 -4.31 0.00 0.00 34.13 28.37 1sce s GLU 91 CO 0.55 -0.73 1.58 -1.35 0.01 0.00 0.00 175.26 175.32 1sce h PRO 92 N 1.93 0.00 -0.66 0.39 0.11 -2.06 -0.96 132.00 130.75 1sce h PRO 92 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1sce h PRO 92 Cb 1.26 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.37 1sce h PRO 92 CO 0.60 0.00 0.00 -2.39 -0.21 0.00 0.00 178.00 176.00 1sce n HIS 93 N -2.57 1.30 -4.06 0.65 1.44 -1.26 -4.81 115.22 105.92 1sce n HIS 93 Ca -0.01 -0.54 -0.32 0.00 -2.01 0.00 0.00 57.72 54.85 1sce n HIS 93 Cb 0.46 -0.19 -0.16 0.00 0.12 0.00 0.00 29.99 30.23 1sce n HIS 93 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 1sce s ILE 94 N -1.69 1.84 -0.11 0.61 1.01 -0.37 -5.11 121.20 117.38 1sce s ILE 94 Ca 0.47 -0.92 -0.05 0.00 0.00 0.00 0.00 60.65 60.15 1sce s ILE 94 Cb 0.29 -1.75 -0.04 0.00 0.01 0.00 0.00 42.46 40.97 1sce s ILE 94 CO 0.25 0.39 0.06 -0.76 0.00 0.00 0.00 174.94 174.88 1sce s LEU 95 N 1.35 3.89 -0.09 2.97 1.43 -1.26 -4.81 118.68 122.16 1sce s LEU 95 Ca 0.03 0.24 -0.03 0.00 -1.03 0.00 0.00 54.13 53.34 1sce s LEU 95 Cb -0.14 -1.93 -0.04 0.00 0.03 0.00 0.00 46.19 44.12 1sce s LEU 95 CO -0.11 0.35 0.04 -0.76 0.23 0.00 0.00 176.35 176.11 1sce s LEU 96 N -0.72 3.80 0.13 1.79 1.43 -1.26 -5.11 118.68 118.75 1sce s LEU 96 Ca 0.12 0.23 0.03 0.00 -1.03 0.00 0.00 54.13 53.48 1sce s LEU 96 Cb -0.12 -1.89 -0.04 0.00 0.03 0.00 0.00 46.19 44.17 1sce s LEU 96 CO 0.03 0.39 -0.08 -0.36 0.23 0.00 0.00 176.35 176.55 1sce s PHE 97 N -0.93 1.12 0.06 0.29 0.08 -1.26 -5.16 117.98 112.18 1sce s PHE 97 Ca 0.14 -0.84 -0.25 0.00 0.12 0.00 0.00 56.93 56.09 1sce s PHE 97 Cb -0.12 -0.60 0.07 0.00 -0.57 0.00 0.00 43.02 41.80 1sce s PHE 97 CO 0.03 -0.03 0.61 -1.59 -0.10 0.00 0.00 175.22 174.13 1sce s LYS 98 N -3.80 1.15 0.05 0.44 -2.85 -1.26 -5.19 119.74 108.28 1sce s LYS 98 Ca 0.16 -0.17 -0.15 0.00 -1.00 0.00 0.00 55.97 54.81 1sce s LYS 98 Cb 0.04 0.53 0.02 0.00 -2.06 0.00 0.00 37.83 36.36 1sce s LYS 98 CO -0.01 -0.44 0.33 -0.98 0.10 0.00 0.00 175.35 174.35 1sce s ARG 99 N -2.59 0.85 0.03 1.78 1.70 -1.26 -5.14 118.95 114.32 1sce s ARG 99 Ca -0.04 -0.49 -0.30 0.00 -0.47 0.00 0.00 55.73 54.42 1sce s ARG 99 Cb -0.01 0.37 -0.05 0.00 -0.57 0.00 0.00 34.95 34.69 1sce s ARG 99 CO -0.03 -0.28 1.22 -2.00 -1.08 0.00 0.00 175.30 173.13 1sce s GLU 100 N -2.62 4.40 0.78 3.89 -6.30 -1.26 -4.99 118.70 112.61 1sce s GLU 100 Ca -0.04 1.77 -0.14 0.00 -2.50 0.00 0.00 54.97 54.06 1sce s GLU 100 Cb -0.01 -3.41 0.07 0.00 0.00 0.00 0.00 34.13 30.79 1sce s GLU 100 CO -0.04 -0.32 1.19 0.15 0.02 0.00 0.00 175.26 176.26 1sce s LYS 101 N 1.40 1.85 -0.07 4.30 1.02 -1.26 -5.05 119.74 121.92 1sce s LYS 101 Ca 0.59 1.70 0.04 0.00 0.02 0.00 0.00 55.97 58.32 1sce s LYS 101 Cb -0.29 -1.81 -0.00 0.00 -0.52 0.00 0.00 37.83 35.22 1sce s LYS 101 CO 0.27 -2.05 -0.21 0.16 -0.92 0.00 0.00 175.35 172.61 1sce s ASP 102 N -2.23 2.65 0.07 2.83 -4.77 -1.26 -5.14 116.67 108.83 1sce s ASP 102 Ca 0.72 -0.46 0.01 0.00 -3.30 0.00 0.00 52.55 49.53 1sce s ASP 102 Cb -0.27 -0.99 0.01 0.00 -1.09 0.00 0.00 42.92 40.58 1sce s ASP 102 CO 0.49 0.16 0.09 0.00 0.70 0.00 0.00 175.17 176.61 1sce n TYR 103 N 3.34 -2.59 -4.49 2.11 9.36 -1.26 -5.16 117.16 118.48 1sce n TYR 103 Ca -0.19 -0.27 -0.24 0.00 3.32 0.00 0.00 57.90 60.52 1sce n TYR 103 Cb 0.52 -0.07 -0.09 0.00 -0.63 0.00 0.00 39.34 39.08 1sce n TYR 103 CO 0.00 0.00 0.00 1.14 0.22 0.00 0.00 176.86 178.22 1sce s GLN 104 N -2.32 1.85 0.00 2.98 -2.07 -1.26 -5.35 119.66 113.48 1sce s GLN 104 Ca 0.07 -2.10 0.00 0.00 -1.82 0.00 0.00 55.36 51.51 1sce s GLN 104 Cb -0.01 -0.65 0.00 0.00 -1.09 0.00 0.00 33.01 31.27 1sce s GLN 104 CO 0.04 -0.41 0.00 0.00 -1.32 0.00 0.00 175.29 173.60