#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1puc s LYS 3 N 0.00 2.92 0.25 4.33 1.02 -1.26 -5.13 119.74 121.87 1puc s LYS 3 Ca 0.00 -0.69 0.10 0.00 0.02 0.00 0.00 55.97 55.40 1puc s LYS 3 Cb 0.00 -2.49 -0.05 0.00 -0.52 0.00 0.00 37.83 34.77 1puc s LYS 3 CO 0.00 0.43 -0.17 -1.54 -0.92 0.00 0.00 175.35 173.15 1puc s SER 4 N -0.22 3.11 0.57 2.83 1.04 -1.26 -5.13 113.70 114.64 1puc s SER 4 Ca 0.01 -1.03 -0.19 0.00 0.48 0.00 0.00 55.95 55.22 1puc s SER 4 Cb -0.13 -0.22 -0.05 0.00 0.10 0.00 0.00 66.02 65.72 1puc s SER 4 CO 0.03 -0.07 1.18 -0.83 0.98 0.00 0.00 173.24 174.53 1puc s GLY 5 N -3.42 2.70 -0.08 7.32 0.00 -1.26 -5.03 107.32 107.55 1puc s GLY 5 Ca 0.27 0.94 -0.11 0.00 0.00 0.00 0.00 44.72 45.81 1puc s GLY 5 CO 0.11 1.31 0.26 0.14 0.00 0.00 0.00 173.10 174.92 1puc s VAL 6 N -1.66 5.31 0.56 1.40 1.01 -1.26 -5.06 120.40 120.69 1puc s VAL 6 Ca 0.75 0.48 -0.21 0.00 0.00 0.00 0.00 61.98 63.00 1puc s VAL 6 Cb -0.28 -3.54 -0.04 0.00 0.00 0.00 0.00 36.38 32.52 1puc s VAL 6 CO 0.30 0.57 1.35 -2.84 0.00 0.00 0.00 175.10 174.49 1puc s PRO 7 N -0.84 3.06 -0.27 2.72 0.02 -1.26 -5.01 135.00 133.42 1puc s PRO 7 Ca 0.18 2.22 -0.23 0.00 0.02 0.00 0.00 61.00 63.19 1puc s PRO 7 Cb -0.14 -2.20 0.07 0.00 0.02 0.00 0.00 34.50 32.25 1puc s PRO 7 CO 0.07 -1.25 0.70 0.50 -0.33 0.00 0.00 177.00 176.69 1puc s ARG 8 N -2.97 0.81 0.38 5.54 3.00 -1.26 -5.17 118.95 119.29 1puc s ARG 8 Ca 0.73 1.01 -0.13 0.00 -1.00 0.00 0.00 55.73 56.34 1puc s ARG 8 Cb -0.40 0.37 -0.08 0.00 0.00 0.00 0.00 34.95 34.84 1puc s ARG 8 CO 0.47 -0.10 0.77 -0.51 0.00 0.00 0.00 175.30 175.93 1puc s LEU 9 N 0.52 3.91 0.38 -0.88 1.43 -1.26 -4.92 118.68 117.85 1puc s LEU 9 Ca -0.01 1.23 -0.25 0.00 -1.03 0.00 0.00 54.13 54.07 1puc s LEU 9 Cb -0.05 -4.08 -0.09 0.00 0.03 0.00 0.00 46.19 42.00 1puc s LEU 9 CO -0.01 -0.34 1.06 -0.76 0.23 0.00 0.00 176.35 176.52 1puc s LEU 10 N -3.52 4.22 0.74 1.79 1.43 -1.26 -5.06 118.68 117.01 1puc s LEU 10 Ca 0.53 2.08 -0.09 0.00 -1.03 0.00 0.00 54.13 55.62 1puc s LEU 10 Cb -0.10 -4.08 0.06 0.00 0.03 0.00 0.00 46.19 42.10 1puc s LEU 10 CO 0.26 -0.43 1.07 0.42 0.23 0.00 0.00 176.35 177.90 1puc s THR 11 N -1.57 2.26 0.17 5.49 -4.23 -1.26 -4.83 115.64 111.67 1puc s THR 11 Ca 0.55 -0.15 -0.14 0.00 -1.18 0.00 0.00 61.69 60.77 1puc s THR 11 Cb -0.24 -3.03 0.08 0.00 1.34 0.00 0.00 72.50 70.65 1puc s THR 11 CO 0.30 -0.03 1.73 0.00 -0.54 0.00 0.00 174.62 176.07 1puc h ALA 12 N -0.74 0.50 -0.61 3.99 0.00 -1.99 -0.81 119.26 119.60 1puc h ALA 12 Ca -0.45 0.08 -0.08 0.00 0.00 0.00 0.00 54.91 54.46 1puc h ALA 12 Cb 1.32 0.10 -0.02 0.00 0.00 0.00 0.00 17.79 19.18 1puc h ALA 12 CO 0.62 -0.30 0.07 0.66 0.00 0.00 0.00 179.25 180.30 1puc h SER 13 N 0.24 0.98 -0.42 0.00 4.64 -1.99 -0.56 113.55 116.45 1puc h SER 13 Ca 0.22 -0.24 -0.04 0.00 -0.47 0.00 0.00 61.79 61.25 1puc h SER 13 Cb 0.26 -0.26 -0.02 0.00 -0.31 0.00 0.00 62.40 62.07 1puc h SER 13 CO -0.27 1.00 0.09 -0.33 -0.87 0.00 0.00 176.83 176.45 1puc h GLU 14 N 0.95 0.67 -0.30 4.77 5.08 -1.81 -2.54 114.58 121.41 1puc h GLU 14 Ca 0.18 -0.17 -0.10 0.00 -1.00 0.00 0.00 59.36 58.27 1puc h GLU 14 Cb 0.46 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.61 1puc h GLU 14 CO 0.02 0.69 -0.25 -0.09 -1.00 0.00 0.00 179.01 178.38 1puc h ARG 15 N 0.54 0.59 -0.19 2.33 9.65 -0.99 -2.63 114.38 123.69 1puc h ARG 15 Ca 0.13 -0.23 -0.04 0.00 -1.10 0.00 0.00 59.98 58.74 1puc h ARG 15 Cb 0.33 -0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 28.87 1puc h ARG 15 CO 0.00 0.79 -0.05 1.49 2.80 0.00 0.00 179.97 185.01 1puc h GLU 16 N 0.52 0.28 0.00 0.20 4.57 -0.91 -1.94 114.58 117.30 1puc h GLU 16 Ca 0.07 -0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.20 1puc h GLU 16 Cb 0.71 -0.05 -0.00 0.00 -0.16 0.00 0.00 28.75 29.25 1puc h GLU 16 CO 0.05 0.35 -0.04 0.00 -1.18 0.00 0.00 179.01 178.20 1puc h ARG 17 N 0.27 0.00 0.00 1.92 3.08 -1.06 -2.67 114.38 115.92 1puc h ARG 17 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.11 1puc h ARG 17 Cb 0.26 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.31 1puc h ARG 17 CO 0.01 0.04 -0.43 1.28 -1.07 0.00 0.00 179.97 179.80 1puc n LEU 18 N -3.20 0.49 -0.25 3.04 4.77 -0.73 -4.45 117.00 116.68 1puc n LEU 18 Ca -0.01 0.19 0.05 0.00 -0.03 0.00 0.00 56.01 56.21 1puc n LEU 18 Cb 0.24 -0.28 0.15 0.00 -2.33 0.00 0.00 43.42 41.21 1puc n LEU 18 CO 0.26 0.03 0.82 -0.33 -1.33 0.00 0.00 177.39 176.84 1puc h GLU 19 N 0.00 0.10 0.00 3.23 4.39 -1.53 -1.44 114.58 119.32 1puc h GLU 19 Ca 0.00 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.69 1puc h GLU 19 Cb 0.59 -0.02 0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1puc h GLU 19 CO 0.00 0.06 0.00 -0.35 -1.16 0.00 0.00 179.01 177.56 1puc n PRO 20 N -5.35 0.16 -0.06 2.33 -0.04 -1.26 -3.16 135.00 127.61 1puc n PRO 20 Ca 0.13 0.52 -0.02 0.00 -0.04 0.00 0.00 63.50 64.09 1puc n PRO 20 Cb 0.46 -1.89 -0.15 0.00 -0.04 0.00 0.00 33.50 31.88 1puc n PRO 20 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 1puc n PHE 21 N -2.21 0.00 -0.30 0.54 3.72 -0.56 -4.67 117.46 113.98 1puc n PHE 21 Ca 0.00 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.50 1puc n PHE 21 Cb 0.13 -0.76 0.23 0.00 -0.94 0.00 0.00 39.48 38.14 1puc n PHE 21 CO 0.00 0.00 0.00 0.82 -0.05 0.00 0.00 176.76 177.53 1puc h ILE 22 N 0.00 0.20 0.00 4.37 1.08 -1.47 0.15 117.51 121.85 1puc h ILE 22 Ca -0.33 -0.03 0.00 0.00 -0.39 0.00 0.00 64.86 64.11 1puc h ILE 22 Cb 1.72 0.11 0.00 0.00 -3.07 0.00 0.00 36.82 35.58 1puc h ILE 22 CO 0.02 0.01 0.00 -0.90 -0.69 0.00 0.00 178.15 176.59 1puc n ASP 23 N -5.39 0.00 -0.90 1.72 5.75 -1.26 -2.74 116.55 113.72 1puc n ASP 23 Ca 0.19 -0.11 0.11 0.00 -0.01 0.00 0.00 54.79 54.97 1puc n ASP 23 Cb 0.62 -0.24 0.10 0.00 -1.03 0.00 0.00 41.12 40.56 1puc n ASP 23 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1puc n GLN 24 N -1.24 2.10 -2.30 0.11 1.13 0.52 -4.96 117.38 112.74 1puc n GLN 24 Ca 0.11 -1.85 -0.41 0.00 -1.94 0.00 0.00 57.00 52.91 1puc n GLN 24 Cb 0.15 -1.43 -0.03 0.00 0.11 0.00 0.00 30.24 29.04 1puc n GLN 24 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1puc s ILE 25 N -1.82 3.42 -0.14 5.09 1.01 -1.11 -4.55 121.20 123.10 1puc s ILE 25 Ca 0.27 1.17 -0.04 0.00 0.00 0.00 0.00 60.65 62.04 1puc s ILE 25 Cb 0.19 -3.75 -0.03 0.00 0.01 0.00 0.00 42.46 38.88 1puc s ILE 25 CO 0.28 0.17 -0.00 -2.28 0.00 0.00 0.00 174.94 173.11 1puc s HIS 26 N 0.11 3.12 -0.19 3.97 5.65 -0.80 -4.99 115.29 122.16 1puc s HIS 26 Ca 0.55 -0.07 -0.03 0.00 0.25 0.00 0.00 55.06 55.76 1puc s HIS 26 Cb -0.34 -1.94 -0.01 0.00 -1.18 0.00 0.00 32.58 29.10 1puc s HIS 26 CO 0.37 0.15 -0.06 0.71 -0.65 0.00 0.00 174.74 175.26 1puc s TYR 27 N 0.03 2.94 0.63 3.88 1.51 -1.26 -1.35 117.35 123.74 1puc s TYR 27 Ca 0.02 -0.77 -0.11 0.00 -1.01 0.00 0.00 57.07 55.20 1puc s TYR 27 Cb -0.13 -2.03 -0.03 0.00 -0.11 0.00 0.00 41.96 39.66 1puc s TYR 27 CO 0.02 -0.40 1.04 -1.54 -1.11 0.00 0.00 175.55 173.56 1puc s SER 28 N 1.09 5.99 0.85 2.29 1.04 -0.89 -5.02 113.70 119.04 1puc s SER 28 Ca 0.01 1.50 -0.11 0.00 0.48 0.00 0.00 55.95 57.83 1puc s SER 28 Cb -0.15 -2.48 0.10 0.00 0.10 0.00 0.00 66.02 63.59 1puc s SER 28 CO -0.00 -1.03 1.10 -2.16 0.98 0.00 0.00 173.24 172.12 1puc s PRO 29 N -5.04 1.65 0.22 4.02 0.04 -1.26 -4.70 135.00 129.93 1puc s PRO 29 Ca 0.56 1.10 -0.20 0.00 0.04 0.00 0.00 61.00 62.51 1puc s PRO 29 Cb -0.12 -1.83 -0.08 0.00 0.04 0.00 0.00 34.50 32.51 1puc s PRO 29 CO 0.52 -2.05 0.72 1.03 0.04 0.00 0.00 177.00 177.27 1puc s ARG 30 N -4.86 4.25 0.19 4.56 0.52 -1.26 -4.69 118.95 117.66 1puc s ARG 30 Ca 0.63 0.87 0.04 0.00 -0.52 0.00 0.00 55.73 56.74 1puc s ARG 30 Cb -0.18 -2.88 -0.05 0.00 0.52 0.00 0.00 34.95 32.36 1puc s ARG 30 CO 0.57 0.39 -0.05 1.52 0.02 0.00 0.00 175.30 177.75 1puc s TYR 31 N -1.53 1.40 0.25 -0.53 1.13 -0.68 -4.97 117.35 112.42 1puc s TYR 31 Ca 0.43 -0.86 -0.17 0.00 -1.41 0.00 0.00 57.07 55.07 1puc s TYR 31 Cb -0.17 -0.77 0.01 0.00 -1.10 0.00 0.00 41.96 39.94 1puc s TYR 31 CO 0.21 -0.00 0.57 0.00 -2.51 0.00 0.00 175.55 173.82 1puc s ALA 32 N -3.40 -0.73 0.00 9.51 0.00 -1.26 0.22 121.76 126.10 1puc s ALA 32 Ca 0.23 -0.55 0.00 0.00 0.00 0.00 0.00 51.96 51.64 1puc s ALA 32 Cb 0.04 0.95 0.00 0.00 0.00 0.00 0.00 23.12 24.11 1puc s ALA 32 CO 0.05 -0.91 0.00 -0.40 0.00 0.00 0.00 175.76 174.49 1puc n ASP 33 N -0.40 0.08 0.05 0.00 5.68 -0.44 -5.01 116.55 116.51 1puc n ASP 33 Ca -0.04 0.00 -0.13 0.00 -0.50 0.00 0.00 54.79 54.12 1puc n ASP 33 Cb 0.61 0.00 -0.08 0.00 -1.14 0.00 0.00 41.12 40.51 1puc n ASP 33 CO 0.00 0.00 0.00 0.44 -1.33 0.00 0.00 177.20 176.31 1puc h ASP 34 N 0.00 -0.06 -0.00 -1.12 3.32 -2.04 -3.37 116.42 113.14 1puc h ASP 34 Ca 0.00 -0.14 0.00 0.00 0.02 0.00 0.00 57.03 56.91 1puc h ASP 34 Cb 0.00 0.02 0.00 0.00 0.22 0.00 0.00 39.33 39.57 1puc h ASP 34 CO 0.00 0.10 -0.10 -1.84 -1.72 0.00 0.00 179.24 175.68 1puc n GLU 35 N -5.05 2.20 -4.08 3.56 0.28 -1.26 -5.05 120.64 111.24 1puc n GLU 35 Ca -0.08 -0.47 -0.13 0.00 -0.16 0.00 0.00 57.16 56.32 1puc n GLU 35 Cb 0.12 -0.94 -0.11 0.00 1.43 0.00 0.00 31.44 31.93 1puc n GLU 35 CO 0.00 0.00 0.00 0.71 -0.16 0.00 0.00 177.13 177.68 1puc s TYR 36 N -0.90 0.71 -0.02 -1.84 2.02 -1.26 -5.14 117.35 110.93 1puc s TYR 36 Ca 0.04 -0.54 -0.02 0.00 -0.37 0.00 0.00 57.07 56.19 1puc s TYR 36 Cb 0.04 -0.42 -0.04 0.00 -0.40 0.00 0.00 41.96 41.14 1puc s TYR 36 CO 0.13 -0.08 0.14 -1.21 -1.57 0.00 0.00 175.55 172.95 1puc s GLU 37 N -1.80 3.29 0.17 -0.62 2.02 -1.26 -1.32 118.70 119.18 1puc s GLU 37 Ca -0.08 -0.37 0.01 0.00 0.02 0.00 0.00 54.97 54.56 1puc s GLU 37 Cb -0.09 -3.01 -0.05 0.00 0.10 0.00 0.00 34.13 31.08 1puc s GLU 37 CO -0.00 0.68 0.01 0.71 0.02 0.00 0.00 175.26 176.68 1puc s TYR 38 N -1.24 1.19 -0.08 1.61 1.51 0.13 -4.98 117.35 115.49 1puc s TYR 38 Ca 0.24 -1.05 -0.31 0.00 -1.01 0.00 0.00 57.07 54.95 1puc s TYR 38 Cb -0.12 -0.68 0.12 0.00 -0.11 0.00 0.00 41.96 41.17 1puc s TYR 38 CO 0.15 -0.25 1.01 -0.98 -1.11 0.00 0.00 175.55 174.38 1puc s ARG 39 N -3.93 0.62 0.07 -0.62 1.04 -1.26 -1.69 118.95 113.17 1puc s ARG 39 Ca 0.24 -0.19 0.06 0.00 -1.04 0.00 0.00 55.73 54.80 1puc s ARG 39 Cb 0.06 0.29 -0.03 0.00 -2.04 0.00 0.00 34.95 33.23 1puc s ARG 39 CO 0.04 -0.26 -0.17 -3.38 -0.04 0.00 0.00 175.30 171.49 1puc s HIS 40 N -2.66 1.44 -0.12 5.89 -3.43 -1.26 -5.03 115.29 110.11 1puc s HIS 40 Ca 0.06 -0.41 0.00 0.00 -0.80 0.00 0.00 55.06 53.91 1puc s HIS 40 Cb -0.01 -0.82 -0.02 0.00 -1.43 0.00 0.00 32.58 30.31 1puc s HIS 40 CO -0.07 0.09 -0.13 0.08 -2.00 0.00 0.00 174.74 172.72 1puc s VAL 41 N -1.07 3.06 -0.30 -5.38 1.01 -1.26 -2.10 120.40 114.35 1puc s VAL 41 Ca 0.02 -0.67 -0.04 0.00 0.00 0.00 0.00 61.98 61.29 1puc s VAL 41 Cb -0.09 -2.27 0.04 0.00 0.00 0.00 0.00 36.38 34.05 1puc s VAL 41 CO 0.02 0.53 0.04 -0.04 0.00 0.00 0.00 175.10 175.65 1puc s MET 42 N 0.23 2.67 0.32 2.72 -1.94 -0.45 -4.99 119.30 117.85 1puc s MET 42 Ca -0.09 -1.12 -0.14 0.00 -1.71 0.00 0.00 55.69 52.63 1puc s MET 42 Cb -0.15 -3.28 -0.09 0.00 2.01 0.00 0.00 34.83 33.32 1puc s MET 42 CO 0.05 -0.57 0.72 -0.51 -0.01 0.00 0.00 175.02 174.70 1puc s LEU 43 N 1.36 4.07 0.30 -0.03 1.43 -1.26 -1.90 118.68 122.64 1puc s LEU 43 Ca -0.02 1.25 -0.29 0.00 -1.03 0.00 0.00 54.13 54.04 1puc s LEU 43 Cb -0.19 -4.05 -0.10 0.00 0.03 0.00 0.00 46.19 41.88 1puc s LEU 43 CO 0.00 -0.20 1.35 -2.16 0.23 0.00 0.00 176.35 175.58 1puc s PRO 44 N -2.98 4.32 0.44 1.29 0.04 -1.26 -4.88 135.00 131.97 1puc s PRO 44 Ca 0.54 2.25 0.17 0.00 0.04 0.00 0.00 61.00 64.00 1puc s PRO 44 Cb -0.10 -3.08 1.10 0.00 0.04 0.00 0.00 34.50 32.45 1puc s PRO 44 CO 0.18 -0.27 1.92 0.87 0.04 0.00 0.00 177.00 179.74 1puc h LYS 45 N 3.94 0.35 0.00 4.56 1.57 -1.99 -1.02 116.57 123.99 1puc h LYS 45 Ca -0.48 -0.02 -0.02 0.00 -1.87 0.00 0.00 60.65 58.26 1puc h LYS 45 Cb 1.22 -0.08 -0.00 0.00 0.08 0.00 0.00 32.23 33.45 1puc h LYS 45 CO 0.69 0.23 -0.09 0.00 -0.57 0.00 0.00 179.45 179.72 1puc h ALA 46 N 1.65 1.73 -0.17 3.86 0.00 -2.03 -2.65 119.26 121.64 1puc h ALA 46 Ca 0.36 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.14 1puc h ALA 46 Cb 0.90 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 1puc h ALA 46 CO -0.11 0.11 -0.14 1.98 0.00 0.00 0.00 179.25 181.10 1puc h MET 47 N 0.00 0.27 -0.53 0.00 1.85 -1.54 -2.99 114.93 111.99 1puc h MET 47 Ca -0.00 -0.07 0.02 0.00 -0.61 0.00 0.00 59.70 59.05 1puc h MET 47 Cb 0.17 -0.04 -0.03 0.00 0.43 0.00 0.00 31.60 32.14 1puc h MET 47 CO 0.01 0.42 0.35 -0.07 -0.40 0.00 0.00 176.91 177.22 1puc h LEU 48 N 0.26 0.55 -0.70 3.39 3.38 -1.58 -0.82 115.31 119.78 1puc h LEU 48 Ca 0.05 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.01 1puc h LEU 48 Cb 0.41 -0.13 0.00 0.00 0.09 0.00 0.00 40.66 41.03 1puc h LEU 48 CO 0.02 0.38 0.00 0.29 0.09 0.00 0.00 178.44 179.23 1puc n LYS 49 N -4.47 0.20 0.01 1.13 5.02 -1.13 -2.54 118.16 116.38 1puc n LYS 49 Ca 0.06 0.42 0.11 0.00 -2.02 0.00 0.00 58.31 56.88 1puc n LYS 49 Cb 0.11 -1.88 -0.08 0.00 -0.02 0.00 0.00 35.03 33.16 1puc n LYS 49 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1puc n ALA 50 N -1.78 3.79 -1.75 7.82 0.00 -0.33 -4.95 120.51 123.31 1puc n ALA 50 Ca 0.02 -0.51 -0.40 0.00 0.00 0.00 0.00 53.44 52.55 1puc n ALA 50 Cb 0.23 -0.83 -0.06 0.00 0.00 0.00 0.00 19.45 18.79 1puc n ALA 50 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 1puc s ILE 51 N -3.20 4.06 0.27 0.00 1.01 -1.05 -4.88 121.20 117.40 1puc s ILE 51 Ca 0.02 2.03 -0.31 0.00 0.00 0.00 0.00 60.65 62.40 1puc s ILE 51 Cb 0.15 -4.27 -0.13 0.00 0.01 0.00 0.00 42.46 38.22 1puc s ILE 51 CO 0.86 0.45 1.47 -2.65 0.00 0.00 0.00 174.94 175.07 1puc n PRO 52 N 1.36 2.29 0.04 2.79 -0.02 -1.26 -4.89 135.00 135.31 1puc n PRO 52 Ca -0.01 0.81 0.19 0.00 -2.02 0.00 0.00 63.50 62.47 1puc n PRO 52 Cb 0.47 -2.51 0.70 0.00 -0.02 0.00 0.00 33.50 32.14 1puc n PRO 52 CO 0.00 0.00 0.00 1.79 1.98 0.00 0.00 175.50 179.27 1puc h THR 53 N 3.13 0.70 0.00 3.45 1.35 -1.94 -1.08 112.91 118.52 1puc h THR 53 Ca -0.46 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.40 1puc h THR 53 Cb 1.26 0.75 0.00 0.00 -1.73 0.00 0.00 68.15 68.43 1puc h THR 53 CO 0.76 0.00 0.00 -0.90 -0.25 0.00 0.00 175.52 175.13 1puc n ASP 54 N -4.28 0.00 -0.05 5.36 5.75 -1.26 -1.97 116.55 120.10 1puc n ASP 54 Ca 0.08 -0.62 0.12 0.00 -0.01 0.00 0.00 54.79 54.36 1puc n ASP 54 Cb 0.56 -0.03 0.22 0.00 -1.03 0.00 0.00 41.12 40.84 1puc n ASP 54 CO 0.00 0.00 0.00 -1.22 -0.11 0.00 0.00 177.20 175.87 1puc n TYR 55 N -1.03 0.00 -3.93 2.11 4.02 -0.41 -4.89 117.16 113.03 1puc n TYR 55 Ca 0.16 0.00 -0.31 0.00 -0.01 0.00 0.00 57.90 57.74 1puc n TYR 55 Cb 0.09 -0.19 -0.04 0.00 -0.02 0.00 0.00 39.34 39.17 1puc n TYR 55 CO 0.00 0.00 0.00 -0.06 -1.01 0.00 0.00 176.86 175.79 1puc s PHE 56 N -2.91 3.48 -0.32 -0.72 0.40 -0.83 -1.35 117.98 115.73 1puc s PHE 56 Ca 0.13 0.24 -0.19 0.00 -0.60 0.00 0.00 56.93 56.51 1puc s PHE 56 Cb 0.18 -1.75 -0.01 0.00 0.51 0.00 0.00 43.02 41.94 1puc s PHE 56 CO 0.69 0.59 0.56 1.21 0.70 0.00 0.00 175.22 178.96 1puc s ASN 57 N -2.43 6.39 0.42 1.36 3.84 0.89 -4.67 114.94 120.74 1puc s ASN 57 Ca 0.33 0.22 0.18 0.00 0.21 0.00 0.00 52.86 53.80 1puc s ASN 57 Cb -0.13 -2.29 0.92 0.00 -0.55 0.00 0.00 41.25 39.20 1puc s ASN 57 CO 0.26 -0.45 1.88 -0.65 -2.79 0.00 0.00 177.10 175.35 1puc h PRO 58 N 8.31 0.00 -0.00 0.43 0.11 -1.93 0.23 132.00 139.15 1puc h PRO 58 Ca -0.28 0.00 -0.19 0.00 0.11 0.00 0.00 66.00 65.64 1puc h PRO 58 Cb 1.12 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.22 1puc h PRO 58 CO 0.77 0.29 -0.84 0.93 -0.21 0.00 0.00 178.00 178.95 1puc h GLU 59 N 0.00 0.18 0.00 1.05 5.08 -1.95 -3.34 114.58 115.60 1puc h GLU 59 Ca -0.00 -0.19 -0.14 0.00 -1.00 0.00 0.00 59.36 58.04 1puc h GLU 59 Cb 0.61 0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.89 1puc h GLU 59 CO 0.04 0.92 -2.06 0.25 -1.00 0.00 0.00 179.01 177.16 1puc n THR 60 N -3.67 0.51 0.00 1.13 -2.24 -1.06 -4.98 114.28 103.97 1puc n THR 60 Ca -0.03 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.16 1puc n THR 60 Cb 0.79 -0.18 0.00 0.00 -2.10 0.00 0.00 70.33 68.84 1puc n THR 60 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1puc n GLY 61 N 1.56 2.36 4.01 3.38 0.00 0.80 -5.01 105.19 112.30 1puc n GLY 61 Ca -0.14 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 1puc n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1puc s THR 62 N -2.63 2.31 0.41 2.61 -4.23 -1.25 -4.81 115.64 108.05 1puc s THR 62 Ca 0.00 -0.81 -0.24 0.00 -1.18 0.00 0.00 61.69 59.46 1puc s THR 62 Cb 0.00 -2.50 -0.09 0.00 1.34 0.00 0.00 72.50 71.26 1puc s THR 62 CO 0.00 0.00 1.09 -0.76 -0.54 0.00 0.00 174.62 174.41 1puc s LEU 63 N -4.81 4.13 0.74 4.79 1.43 -1.26 -0.08 118.68 123.62 1puc s LEU 63 Ca 0.62 2.15 -0.11 0.00 -1.03 0.00 0.00 54.13 55.76 1puc s LEU 63 Cb -0.07 -4.16 0.04 0.00 0.03 0.00 0.00 46.19 42.03 1puc s LEU 63 CO 0.40 -0.60 1.08 0.00 0.23 0.00 0.00 176.35 177.46 1puc s ARG 64 N -2.48 2.56 -0.08 1.70 1.70 -0.46 -4.62 118.95 117.27 1puc s ARG 64 Ca 0.59 0.67 -0.29 0.00 -0.47 0.00 0.00 55.73 56.22 1puc s ARG 64 Cb -0.25 -1.97 -0.07 0.00 -0.57 0.00 0.00 34.95 32.09 1puc s ARG 64 CO 0.31 -1.29 1.99 0.42 -1.08 0.00 0.00 175.30 175.65 1puc s ILE 65 N -3.19 3.12 0.04 4.99 -1.09 -1.26 -4.95 121.20 118.86 1puc s ILE 65 Ca 0.59 0.13 -0.11 0.00 -2.23 0.00 0.00 60.65 59.04 1puc s ILE 65 Cb -0.13 -3.11 -0.06 0.00 -1.58 0.00 0.00 42.46 37.58 1puc s ILE 65 CO 0.54 -0.04 0.38 -0.76 -1.23 0.00 0.00 174.94 173.83 1puc s LEU 66 N 5.74 4.39 0.73 2.97 1.43 -1.26 -5.07 118.68 127.61 1puc s LEU 66 Ca 0.90 0.80 -0.11 0.00 -1.03 0.00 0.00 54.13 54.68 1puc s LEU 66 Cb -0.37 -2.79 0.03 0.00 0.03 0.00 0.00 46.19 43.09 1puc s LEU 66 CO 0.38 0.24 1.09 -1.10 0.23 0.00 0.00 176.35 177.18 1puc s GLN 67 N -1.61 2.66 0.19 1.70 -0.21 -1.26 -4.52 119.66 116.61 1puc s GLN 67 Ca 0.29 0.60 -0.15 0.00 0.02 0.00 0.00 55.36 56.12 1puc s GLN 67 Cb -0.15 -1.99 0.17 0.00 1.00 0.00 0.00 33.01 32.05 1puc s GLN 67 CO 0.16 -1.21 1.66 1.49 -2.12 0.00 0.00 175.29 175.27 1puc h GLU 68 N -0.78 0.02 -0.07 2.91 4.81 -1.98 0.20 114.58 119.69 1puc h GLU 68 Ca -0.45 -0.00 0.02 0.00 -0.13 0.00 0.00 59.36 58.79 1puc h GLU 68 Cb 1.25 -0.01 -0.00 0.00 0.63 0.00 0.00 28.75 30.62 1puc h GLU 68 CO 0.61 0.02 0.05 0.93 -0.73 0.00 0.00 179.01 179.89 1puc h GLU 69 N 0.03 0.00 -0.00 1.92 4.39 -1.99 -1.29 114.58 117.64 1puc h GLU 69 Ca 0.25 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.94 1puc h GLU 69 Cb 0.38 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.03 1puc h GLU 69 CO -0.50 0.00 -0.04 0.93 -1.16 0.00 0.00 179.01 178.24 1puc h GLU 70 N 0.00 0.03 -0.09 2.33 5.08 -1.34 -1.99 114.58 118.60 1puc h GLU 70 Ca 0.03 -0.03 -0.14 0.00 -1.00 0.00 0.00 59.36 58.22 1puc h GLU 70 Cb 0.13 0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.38 1puc h GLU 70 CO -0.00 0.76 -0.56 0.11 -1.00 0.00 0.00 179.01 178.32 1puc h TRP 71 N -0.69 0.36 -0.23 4.33 5.08 -1.10 -2.56 115.95 121.14 1puc h TRP 71 Ca -0.00 -0.13 -0.11 0.00 1.08 0.00 0.00 58.89 59.73 1puc h TRP 71 Cb 0.77 -0.07 -0.01 0.00 -3.00 0.00 0.00 29.16 26.85 1puc h TRP 71 CO 0.18 0.78 -0.32 0.00 -1.28 0.00 0.00 178.44 177.81 1puc h ARG 72 N 0.22 0.48 0.00 0.12 3.08 -1.35 -1.83 114.38 115.10 1puc h ARG 72 Ca 0.00 -0.20 -0.00 0.00 0.07 0.00 0.00 59.98 59.84 1puc h ARG 72 Cb 1.06 -0.02 -0.00 0.00 0.08 0.00 0.00 29.97 31.09 1puc h ARG 72 CO 0.09 0.74 -0.02 0.78 -1.07 0.00 0.00 179.97 180.49 1puc h GLY 73 N 1.06 0.00 1.64 0.04 0.00 -0.97 -0.69 103.07 104.14 1puc h GLY 73 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.38 1puc h GLY 73 CO 0.06 0.00 -0.08 1.04 0.00 0.00 0.00 176.54 177.56 1puc n LEU 74 N -3.20 0.13 0.00 3.11 4.77 -0.70 -4.89 117.00 116.22 1puc n LEU 74 Ca -0.01 0.32 0.00 0.00 -0.03 0.00 0.00 56.01 56.29 1puc n LEU 74 Cb 0.19 -0.38 0.00 0.00 -2.33 0.00 0.00 43.42 40.89 1puc n LEU 74 CO 0.24 0.03 0.00 0.61 -1.33 0.00 0.00 177.39 176.94 1puc n GLY 75 N 1.43 0.81 3.66 -0.72 0.00 -0.27 -4.95 105.19 105.15 1puc n GLY 75 Ca 0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.69 1puc n GLY 75 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1puc s ILE 76 N -2.00 4.76 -0.14 -0.61 1.01 -1.12 -4.99 121.20 118.11 1puc s ILE 76 Ca 0.00 1.86 0.01 0.00 0.00 0.00 0.00 60.65 62.52 1puc s ILE 76 Cb 0.00 -4.24 -0.00 0.00 0.01 0.00 0.00 42.46 38.23 1puc s ILE 76 CO 0.00 -0.10 -0.18 -0.89 0.00 0.00 0.00 174.94 173.77 1puc s THR 77 N 2.80 2.48 0.25 2.92 2.01 -1.26 -4.12 115.64 120.71 1puc s THR 77 Ca 0.41 -0.85 -0.06 0.00 0.31 0.00 0.00 61.69 61.51 1puc s THR 77 Cb -0.16 -2.02 -0.02 0.00 0.01 0.00 0.00 72.50 70.32 1puc s THR 77 CO 0.09 0.53 0.34 -1.10 -0.69 0.00 0.00 174.62 173.79 1puc s GLN 78 N 0.64 1.49 0.00 4.92 -0.21 -1.26 -5.10 119.66 120.14 1puc s GLN 78 Ca -0.09 -1.50 0.00 0.00 0.02 0.00 0.00 55.36 53.79 1puc s GLN 78 Cb -0.16 0.39 0.00 0.00 1.00 0.00 0.00 33.01 34.24 1puc s GLN 78 CO 0.02 -0.58 0.00 -1.13 -2.12 0.00 0.00 175.29 171.49 1puc n SER 79 N -0.55 -0.26 -4.89 5.90 3.41 -1.26 -5.03 113.62 110.94 1puc n SER 79 Ca 0.00 -0.24 -0.30 0.00 -0.26 0.00 0.00 58.87 58.08 1puc n SER 79 Cb 0.63 0.00 -0.03 0.00 -0.26 0.00 0.00 64.21 64.55 1puc n SER 79 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 1puc s LEU 80 N 0.00 3.97 0.00 1.04 1.43 -1.26 -4.46 118.68 119.40 1puc s LEU 80 Ca 0.00 0.94 0.00 0.00 -1.03 0.00 0.00 54.13 54.04 1puc s LEU 80 Cb 0.00 -3.78 0.00 0.00 0.03 0.00 0.00 46.19 42.44 1puc s LEU 80 CO 0.00 -0.28 0.00 0.61 0.23 0.00 0.00 176.35 176.91 1puc n GLY 81 N -1.01 3.02 3.76 -3.19 0.00 -1.26 -5.06 105.19 101.46 1puc n GLY 81 Ca 0.01 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1puc n GLY 81 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1puc s TRP 82 N -2.87 2.81 -0.02 1.61 0.52 -1.26 -5.03 118.94 114.70 1puc s TRP 82 Ca 0.00 1.10 0.02 0.00 0.02 0.00 0.00 56.10 57.24 1puc s TRP 82 Cb 0.00 -3.92 0.00 0.00 -1.15 0.00 0.00 33.47 28.40 1puc s TRP 82 CO 0.00 -2.83 -0.09 -1.21 0.02 0.00 0.00 176.95 172.84 1puc s GLU 83 N -1.30 0.90 0.34 4.98 2.02 -1.26 -4.94 118.70 119.45 1puc s GLU 83 Ca 0.56 -0.30 -0.27 0.00 0.02 0.00 0.00 54.97 54.98 1puc s GLU 83 Cb -0.44 -0.85 -0.09 0.00 0.10 0.00 0.00 34.13 32.84 1puc s GLU 83 CO 0.53 0.12 1.08 1.41 0.02 0.00 0.00 175.26 178.42 1puc s MET 84 N 0.13 4.41 0.15 1.61 -2.45 -1.26 -5.05 119.30 116.84 1puc s MET 84 Ca -0.02 1.67 -0.05 0.00 -1.25 0.00 0.00 55.69 56.05 1puc s MET 84 Cb -0.08 -2.89 -0.03 0.00 1.25 0.00 0.00 34.83 33.09 1puc s MET 84 CO 0.00 0.04 0.17 1.52 1.05 0.00 0.00 175.02 177.80 1puc s TYR 85 N -1.39 0.65 0.09 4.11 1.13 -1.26 -4.89 117.35 115.80 1puc s TYR 85 Ca 0.51 -1.02 0.04 0.00 -1.41 0.00 0.00 57.07 55.19 1puc s TYR 85 Cb -0.27 -0.28 -0.03 0.00 -1.10 0.00 0.00 41.96 40.27 1puc s TYR 85 CO 0.35 -0.62 -0.10 -1.83 -2.51 0.00 0.00 175.55 170.84 1puc s GLU 86 N -4.01 0.83 0.22 -3.49 -1.05 -1.26 -5.06 118.70 104.87 1puc s GLU 86 Ca 0.21 -1.12 -0.26 0.00 -0.15 0.00 0.00 54.97 53.65 1puc s GLU 86 Cb 0.05 -0.55 -0.09 0.00 -0.44 0.00 0.00 34.13 33.11 1puc s GLU 86 CO 0.01 0.09 0.84 0.08 0.95 0.00 0.00 175.26 177.23 1puc s VAL 87 N -2.28 4.29 -0.34 1.83 1.01 -1.26 -5.04 120.40 118.61 1puc s VAL 87 Ca 0.04 1.78 -0.08 0.00 0.00 0.00 0.00 61.98 63.72 1puc s VAL 87 Cb -0.04 -4.14 0.03 0.00 0.00 0.00 0.00 36.38 32.23 1puc s VAL 87 CO 0.00 0.42 0.13 -1.00 0.00 0.00 0.00 175.10 174.66 1puc s HIS 88 N -1.27 3.24 0.02 5.22 0.09 -1.26 -5.08 115.29 116.25 1puc s HIS 88 Ca 0.40 -1.23 -0.24 0.00 -0.00 0.00 0.00 55.06 53.99 1puc s HIS 88 Cb -0.22 -2.32 -0.05 0.00 -0.00 0.00 0.00 32.58 29.98 1puc s HIS 88 CO 0.27 -0.69 0.72 0.08 -0.00 0.00 0.00 174.74 175.12 1puc s VAL 89 N 1.46 4.81 0.52 -0.90 1.01 -1.26 -5.05 120.40 120.99 1puc s VAL 89 Ca -0.00 1.53 -0.21 0.00 0.00 0.00 0.00 61.98 63.30 1puc s VAL 89 Cb -0.19 -4.07 -0.06 0.00 0.00 0.00 0.00 36.38 32.06 1puc s VAL 89 CO 0.04 0.36 1.16 -2.16 0.00 0.00 0.00 175.10 174.49 1puc s PRO 90 N 0.04 3.45 0.79 2.72 0.04 -1.26 -4.99 135.00 135.79 1puc s PRO 90 Ca 0.37 1.71 -0.14 0.00 0.04 0.00 0.00 61.00 62.98 1puc s PRO 90 Cb -0.20 -2.15 0.05 0.00 0.04 0.00 0.00 34.50 32.25 1puc s PRO 90 CO 0.21 -0.79 1.07 0.39 0.04 0.00 0.00 177.00 177.93 1puc n GLU 91 N -1.04 0.26 0.28 4.56 1.02 -1.26 -4.86 120.64 119.61 1puc n GLU 91 Ca 0.10 0.16 0.16 0.00 -0.02 0.00 0.00 57.16 57.56 1puc n GLU 91 Cb 0.50 -2.33 0.79 0.00 -0.02 0.00 0.00 31.44 30.38 1puc n GLU 91 CO 0.00 0.00 0.00 -1.00 1.18 0.00 0.00 177.13 177.31 1puc h PRO 92 N -0.73 0.00 -0.01 3.49 0.13 -2.07 -0.74 132.00 132.07 1puc h PRO 92 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 1puc h PRO 92 Cb 1.31 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.44 1puc h PRO 92 CO 0.45 0.00 -0.01 -2.39 -0.23 0.00 0.00 178.00 175.82 1puc n HIS 93 N -3.07 0.00 -4.15 1.56 1.44 -1.26 -4.78 115.22 104.97 1puc n HIS 93 Ca 0.00 0.00 -0.35 0.00 -2.01 0.00 0.00 57.72 55.37 1puc n HIS 93 Cb 0.44 -0.01 -0.13 0.00 0.12 0.00 0.00 29.99 30.41 1puc n HIS 93 CO 0.00 0.00 0.00 0.42 -2.81 0.00 0.00 176.34 173.95 1puc s ILE 94 N -2.03 3.65 -0.04 0.61 1.01 -0.28 -5.10 121.20 119.01 1puc s ILE 94 Ca 0.39 -0.42 0.03 0.00 0.00 0.00 0.00 60.65 60.65 1puc s ILE 94 Cb 0.21 -2.63 -0.03 0.00 0.01 0.00 0.00 42.46 40.02 1puc s ILE 94 CO 0.35 0.45 -0.11 -0.76 0.00 0.00 0.00 174.94 174.87 1puc s LEU 95 N 1.00 2.94 -0.10 2.97 1.02 -1.26 -4.75 118.68 120.50 1puc s LEU 95 Ca 0.01 -0.14 -0.02 0.00 0.02 0.00 0.00 54.13 53.99 1puc s LEU 95 Cb -0.15 -1.64 -0.03 0.00 0.02 0.00 0.00 46.19 44.39 1puc s LEU 95 CO 0.01 0.34 -0.02 -0.76 0.02 0.00 0.00 176.35 175.94 1puc s LEU 96 N -0.92 3.44 0.09 1.79 1.43 -1.26 -5.11 118.68 118.14 1puc s LEU 96 Ca 0.13 0.06 0.03 0.00 -1.03 0.00 0.00 54.13 53.31 1puc s LEU 96 Cb -0.11 -1.79 -0.04 0.00 0.03 0.00 0.00 46.19 44.29 1puc s LEU 96 CO 0.02 0.33 -0.08 -0.36 0.23 0.00 0.00 176.35 176.49 1puc s PHE 97 N -0.59 0.92 0.11 0.29 0.08 -1.26 -5.16 117.98 112.37 1puc s PHE 97 Ca 0.09 -0.72 -0.18 0.00 0.12 0.00 0.00 56.93 56.25 1puc s PHE 97 Cb -0.12 -0.52 0.04 0.00 -0.57 0.00 0.00 43.02 41.85 1puc s PHE 97 CO 0.02 -0.07 0.44 -1.59 -0.10 0.00 0.00 175.22 173.92 1puc s LYS 98 N -2.93 1.07 -0.04 0.44 -2.85 -1.26 -5.18 119.74 109.00 1puc s LYS 98 Ca 0.05 -0.58 -0.15 0.00 -1.00 0.00 0.00 55.97 54.29 1puc s LYS 98 Cb -0.01 0.47 0.03 0.00 -2.06 0.00 0.00 37.83 36.26 1puc s LYS 98 CO -0.02 -0.41 0.34 -0.98 0.10 0.00 0.00 175.35 174.38 1puc s ARG 99 N -3.44 0.65 0.31 1.78 1.70 -1.26 -5.15 118.95 113.54 1puc s ARG 99 Ca 0.01 -0.05 -0.29 0.00 -0.47 0.00 0.00 55.73 54.92 1puc s ARG 99 Cb 0.01 0.29 -0.10 0.00 -0.57 0.00 0.00 34.95 34.58 1puc s ARG 99 CO -0.10 -0.17 1.32 -1.21 -1.08 0.00 0.00 175.30 174.06 1puc s GLU 100 N -1.07 4.35 0.21 3.89 2.02 -1.26 -5.01 118.70 121.84 1puc s GLU 100 Ca -0.11 2.20 -0.19 0.00 0.02 0.00 0.00 54.97 56.89 1puc s GLU 100 Cb -0.04 -3.09 -0.08 0.00 0.10 0.00 0.00 34.13 31.02 1puc s GLU 100 CO 0.04 -0.21 0.70 0.15 0.02 0.00 0.00 175.26 175.96 1puc s LYS 101 N -1.48 4.24 0.00 1.61 1.02 -1.26 -5.37 119.74 118.50 1puc s LYS 101 Ca 0.51 0.84 0.00 0.00 0.02 0.00 0.00 55.97 57.34 1puc s LYS 101 Cb -0.40 -2.92 0.00 0.00 -0.52 0.00 0.00 37.83 34.00 1puc s LYS 101 CO 0.50 0.42 0.44 -0.25 -0.92 0.00 0.00 175.35 175.54