#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k2m s SER 2 N 0.00 1.74 0.08 1.61 0.01 -1.26 -5.17 113.70 110.72 3k2m s SER 2 Ca 0.00 -0.99 -0.09 0.00 1.31 0.00 0.00 55.95 56.18 3k2m s SER 2 Cb 0.00 -0.00 -0.00 0.00 0.21 0.00 0.00 66.02 66.22 3k2m s SER 2 CO 0.00 -0.33 0.19 -0.94 0.41 0.00 0.00 173.24 172.57 3k2m s SER 3 N -3.09 0.11 0.04 2.44 1.04 -1.26 -5.17 113.70 107.82 3k2m s SER 3 Ca 0.15 -0.63 -0.05 0.00 0.48 0.00 0.00 55.95 55.91 3k2m s SER 3 Cb 0.02 0.33 -0.01 0.00 0.10 0.00 0.00 66.02 66.46 3k2m s SER 3 CO 0.00 -0.71 0.08 0.54 0.98 0.00 0.00 173.24 174.13 3k2m s VAL 4 N -3.75 0.14 0.07 5.02 0.11 -1.26 -5.12 120.40 115.61 3k2m s VAL 4 Ca 0.04 -1.19 0.07 0.00 -2.93 0.00 0.00 61.98 57.97 3k2m s VAL 4 Cb 0.04 -0.98 -0.03 0.00 -1.53 0.00 0.00 36.38 33.88 3k2m s VAL 4 CO -0.10 -0.66 -0.20 -0.94 -3.33 0.00 0.00 175.10 169.87 3k2m s SER 5 N -2.26 2.41 -0.22 3.54 1.04 -1.26 -4.97 113.70 111.97 3k2m s SER 5 Ca -0.03 -0.58 -0.29 0.00 0.48 0.00 0.00 55.95 55.52 3k2m s SER 5 Cb 0.00 -0.17 0.01 0.00 0.10 0.00 0.00 66.02 65.96 3k2m s SER 5 CO -0.06 0.10 1.03 -0.44 0.98 0.00 0.00 173.24 174.86 3k2m s SER 6 N -1.48 7.10 -0.08 7.02 0.01 -1.26 -0.62 113.70 124.39 3k2m s SER 6 Ca 0.06 1.38 -0.04 0.00 1.31 0.00 0.00 55.95 58.67 3k2m s SER 6 Cb -0.09 -2.54 0.04 0.00 0.21 0.00 0.00 66.02 63.64 3k2m s SER 6 CO 0.03 -0.65 0.18 -0.69 0.41 0.00 0.00 173.24 172.51 3k2m s VAL 7 N 3.12 -0.04 1.22 3.43 1.01 -1.01 -4.43 120.40 123.70 3k2m s VAL 7 Ca 0.44 0.15 -0.17 0.00 0.00 0.00 0.00 61.98 62.40 3k2m s VAL 7 Cb -0.15 -0.29 0.29 0.00 0.00 0.00 0.00 36.38 36.23 3k2m s VAL 7 CO 0.07 0.06 1.04 -2.84 0.00 0.00 0.00 175.10 173.43 3k2m s PRO 8 N 1.08 -1.34 0.00 2.72 0.02 -1.26 -3.70 135.00 132.52 3k2m s PRO 8 Ca -0.08 0.30 0.06 0.00 0.02 0.00 0.00 61.00 61.30 3k2m s PRO 8 Cb -0.10 -1.55 0.01 0.00 0.02 0.00 0.00 34.50 32.88 3k2m s PRO 8 CO -0.06 -3.87 0.56 0.25 -0.33 0.00 0.00 177.00 173.55 3k2m n THR 9 N -4.94 0.00 -3.81 0.99 -2.24 -1.26 -4.62 114.28 98.40 3k2m n THR 9 Ca 0.09 -0.45 -0.12 0.00 -2.27 0.00 0.00 64.05 61.29 3k2m n THR 9 Cb 0.58 1.09 -0.12 0.00 -2.10 0.00 0.00 70.33 69.79 3k2m n THR 9 CO 0.00 0.00 0.00 -0.75 -0.57 0.00 0.00 175.07 173.75 3k2m s LYS 10 N -0.90 0.28 -0.04 -0.78 2.20 -1.26 -5.02 119.74 114.22 3k2m s LYS 10 Ca 0.06 0.16 -0.01 0.00 -0.36 0.00 0.00 55.97 55.82 3k2m s LYS 10 Cb 0.05 0.13 0.03 0.00 -1.51 0.00 0.00 37.83 36.54 3k2m s LYS 10 CO 0.14 -0.05 0.07 -1.17 -0.36 0.00 0.00 175.35 173.99 3k2m s LEU 11 N -0.16 0.99 -0.01 5.43 2.96 -1.26 -2.76 118.68 123.87 3k2m s LEU 11 Ca -0.03 0.14 0.03 0.00 -0.22 0.00 0.00 54.13 54.05 3k2m s LEU 11 Cb -0.02 0.11 -0.00 0.00 0.50 0.00 0.00 46.19 46.77 3k2m s LEU 11 CO 0.01 -0.13 -0.10 -0.70 -1.32 0.00 0.00 176.35 174.11 3k2m s GLU 12 N 1.04 0.86 -0.52 1.98 2.12 0.27 -4.99 118.70 119.46 3k2m s GLU 12 Ca -0.08 -0.33 -0.24 0.00 0.36 0.00 0.00 54.97 54.68 3k2m s GLU 12 Cb -0.12 -0.82 0.04 0.00 0.26 0.00 0.00 34.13 33.49 3k2m s GLU 12 CO -0.04 0.17 0.88 0.08 -0.54 0.00 0.00 175.26 175.81 3k2m s VAL 13 N -0.07 4.50 0.11 3.70 1.01 -1.26 -0.87 120.40 127.51 3k2m s VAL 13 Ca 0.01 0.27 -0.11 0.00 0.00 0.00 0.00 61.98 62.16 3k2m s VAL 13 Cb -0.06 -4.46 -0.17 0.00 0.00 0.00 0.00 36.38 31.69 3k2m s VAL 13 CO -0.00 -0.98 1.30 0.58 0.00 0.00 0.00 175.10 176.00 3k2m h VAL 14 N 6.00 1.30 -2.66 2.92 2.07 -0.45 -3.47 116.25 121.96 3k2m h VAL 14 Ca -0.26 -2.10 -0.01 0.00 0.82 0.00 0.00 66.70 65.15 3k2m h VAL 14 Cb 1.08 2.13 -0.14 0.00 -1.52 0.00 0.00 31.29 32.83 3k2m h VAL 14 CO 1.04 0.65 0.25 0.00 0.02 0.00 0.00 177.57 179.54 3k2m s ALA 15 N -3.59 -1.67 -0.12 1.67 0.00 -1.20 -5.01 121.76 111.83 3k2m s ALA 15 Ca -0.09 0.76 -0.10 0.00 0.00 0.00 0.00 51.96 52.53 3k2m s ALA 15 Cb 0.08 0.60 0.03 0.00 0.00 0.00 0.00 23.12 23.83 3k2m s ALA 15 CO 0.90 -0.66 0.31 0.00 0.00 0.00 0.00 175.76 176.30 3k2m s ALA 16 N -3.06 -0.76 0.54 0.00 0.00 -1.26 -0.82 121.76 116.41 3k2m s ALA 16 Ca -0.01 0.89 0.08 0.00 0.00 0.00 0.00 51.96 52.92 3k2m s ALA 16 Cb -0.01 -0.52 0.06 0.00 0.00 0.00 0.00 23.12 22.65 3k2m s ALA 16 CO -0.07 -0.15 0.60 0.95 0.00 0.00 0.00 175.76 177.09 3k2m s THR 17 N 0.25 2.02 0.67 0.00 -4.23 -0.34 -4.72 115.64 109.30 3k2m s THR 17 Ca -0.01 -1.22 0.39 0.00 -1.18 0.00 0.00 61.69 59.67 3k2m s THR 17 Cb -0.03 -2.24 0.39 0.00 1.34 0.00 0.00 72.50 71.96 3k2m s THR 17 CO -0.00 0.00 2.19 -0.65 -0.54 0.00 0.00 174.62 175.62 3k2m h PRO 18 N 0.49 0.00 0.00 3.99 0.11 -1.91 -2.93 132.00 131.74 3k2m h PRO 18 Ca -0.34 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.77 3k2m h PRO 18 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 3k2m h PRO 18 CO 0.49 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.53 3k2m n THR 19 N -3.02 0.24 -3.83 -1.15 -2.24 -1.26 -2.46 114.28 100.55 3k2m n THR 19 Ca -0.03 -0.55 -0.10 0.00 -2.27 0.00 0.00 64.05 61.11 3k2m n THR 19 Cb 0.20 0.99 -0.07 0.00 -2.10 0.00 0.00 70.33 69.34 3k2m n THR 19 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3k2m s SER 20 N -0.24 0.05 0.03 3.42 1.04 -1.18 -1.13 113.70 115.69 3k2m s SER 20 Ca 0.00 -0.50 0.04 0.00 0.48 0.00 0.00 55.95 55.97 3k2m s SER 20 Cb 0.00 0.33 -0.02 0.00 0.10 0.00 0.00 66.02 66.43 3k2m s SER 20 CO 0.00 -0.67 -0.12 -0.76 0.98 0.00 0.00 173.24 172.67 3k2m s LEU 21 N -2.53 2.15 -0.23 2.42 1.43 0.12 -1.19 118.68 120.85 3k2m s LEU 21 Ca 0.01 -0.41 -0.05 0.00 -1.03 0.00 0.00 54.13 52.65 3k2m s LEU 21 Cb 0.02 -0.50 -0.01 0.00 0.03 0.00 0.00 46.19 45.73 3k2m s LEU 21 CO -0.08 0.01 -0.02 -0.22 0.23 0.00 0.00 176.35 176.27 3k2m s LEU 22 N -1.02 3.02 0.15 1.79 2.96 0.00 -0.94 118.68 124.66 3k2m s LEU 22 Ca 0.00 -0.37 0.10 0.00 -0.22 0.00 0.00 54.13 53.64 3k2m s LEU 22 Cb -0.07 -1.78 -0.04 0.00 0.50 0.00 0.00 46.19 44.80 3k2m s LEU 22 CO 0.01 -0.03 -0.18 0.27 -1.32 0.00 0.00 176.35 175.09 3k2m s ILE 23 N 1.50 2.74 0.01 6.68 -4.36 -0.08 0.34 121.20 128.04 3k2m s ILE 23 Ca 0.06 -1.70 -0.00 0.00 -0.26 0.00 0.00 60.65 58.75 3k2m s ILE 23 Cb -0.14 -2.29 -0.01 0.00 1.25 0.00 0.00 42.46 41.26 3k2m s ILE 23 CO -0.02 -0.01 -0.01 -0.55 0.24 0.00 0.00 174.94 174.59 3k2m s SER 24 N -2.43 0.11 0.17 4.36 0.15 -0.05 -1.47 113.70 114.53 3k2m s SER 24 Ca 0.20 -0.22 0.00 0.00 0.70 0.00 0.00 55.95 56.63 3k2m s SER 24 Cb -0.09 0.05 -0.04 0.00 -1.71 0.00 0.00 66.02 64.22 3k2m s SER 24 CO 0.11 -0.13 0.06 -1.66 1.20 0.00 0.00 173.24 172.81 3k2m s TRP 25 N -0.65 1.09 0.63 3.44 -2.14 -0.43 -0.57 118.94 120.31 3k2m s TRP 25 Ca -0.07 -1.19 -0.10 0.00 2.66 0.00 0.00 56.10 57.40 3k2m s TRP 25 Cb -0.04 -0.60 -0.01 0.00 -3.10 0.00 0.00 33.47 29.71 3k2m s TRP 25 CO -0.00 -0.43 1.01 0.16 -2.66 0.00 0.00 176.95 175.02 3k2m s ASP 26 N -3.13 5.82 0.38 -2.66 -4.77 -1.11 -4.81 116.67 106.39 3k2m s ASP 26 Ca 0.28 1.13 -0.24 0.00 -3.30 0.00 0.00 52.55 50.42 3k2m s ASP 26 Cb 0.07 -2.10 -0.09 0.00 -1.09 0.00 0.00 42.92 39.70 3k2m s ASP 26 CO 0.05 -1.05 1.01 0.00 0.70 0.00 0.00 175.17 175.88 3k2m s ALA 27 N -3.17 3.12 0.61 2.11 0.00 -1.26 -4.81 121.76 118.37 3k2m s ALA 27 Ca 0.55 0.62 -0.09 0.00 0.00 0.00 0.00 51.96 53.04 3k2m s ALA 27 Cb -0.11 -3.24 -0.01 0.00 0.00 0.00 0.00 23.12 19.76 3k2m s ALA 27 CO 0.51 -0.07 0.98 -1.25 0.00 0.00 0.00 175.76 175.93 3k2m s PRO 28 N -2.44 3.24 0.72 0.00 0.04 -1.26 -4.96 135.00 130.34 3k2m s PRO 28 Ca 0.56 0.42 -0.16 0.00 0.04 0.00 0.00 61.00 61.86 3k2m s PRO 28 Cb -0.20 -2.15 0.03 0.00 0.04 0.00 0.00 34.50 32.22 3k2m s PRO 28 CO 0.25 -0.67 1.24 0.00 0.04 0.00 0.00 177.00 177.87 3k2m s MET 29 N -5.12 2.14 0.55 4.56 0.23 -1.26 -4.90 119.30 115.50 3k2m s MET 29 Ca 0.54 1.88 0.32 0.00 -1.03 0.00 0.00 55.69 57.40 3k2m s MET 29 Cb -0.11 -1.82 1.59 0.00 -1.53 0.00 0.00 34.83 32.96 3k2m s MET 29 CO 0.50 -1.87 2.09 0.77 -2.03 0.00 0.00 175.02 174.49 3k2m h SER 30 N -0.16 0.00 0.94 -1.18 0.02 -2.04 -1.87 113.55 109.27 3k2m h SER 30 Ca -0.48 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.47 3k2m h SER 30 Cb 1.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.85 3k2m h SER 30 CO 0.50 0.08 -0.21 -1.54 -1.14 0.00 0.00 176.83 174.51 3k2m n SER 31 N -3.39 0.37 -4.27 3.07 3.41 -1.26 -4.60 113.62 106.94 3k2m n SER 31 Ca -0.01 0.27 -0.44 0.00 -0.26 0.00 0.00 58.87 58.42 3k2m n SER 31 Cb 0.23 -0.27 -0.05 0.00 -0.26 0.00 0.00 64.21 63.86 3k2m n SER 31 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 3k2m s SER 32 N -3.45 6.24 0.16 4.04 0.01 -0.71 -5.05 113.70 114.94 3k2m s SER 32 Ca 0.12 -2.37 -0.34 0.00 1.31 0.00 0.00 55.95 54.67 3k2m s SER 32 Cb 0.17 -2.13 -0.14 0.00 0.21 0.00 0.00 66.02 64.13 3k2m s SER 32 CO 0.61 -0.63 1.52 -0.24 0.41 0.00 0.00 173.24 174.91 3k2m n SER 33 N 4.36 2.85 -3.82 2.44 2.88 -1.26 -4.71 113.62 116.36 3k2m n SER 33 Ca 0.03 1.10 -0.17 0.00 -1.33 0.00 0.00 58.87 58.49 3k2m n SER 33 Cb 0.43 -1.39 -0.16 0.00 -0.75 0.00 0.00 64.21 62.33 3k2m n SER 33 CO 0.00 0.00 0.00 -0.69 -1.23 0.00 0.00 175.04 173.12 3k2m s VAL 34 N 0.71 0.18 -0.14 2.46 1.01 -1.26 -3.96 120.40 119.40 3k2m s VAL 34 Ca 0.78 0.09 0.09 0.00 0.00 0.00 0.00 61.98 62.94 3k2m s VAL 34 Cb -0.71 -0.28 -0.15 0.00 0.00 0.00 0.00 36.38 35.24 3k2m s VAL 34 CO 0.41 0.15 -0.00 -1.22 0.00 0.00 0.00 175.10 174.43 3k2m n TYR 35 N 4.16 0.00 -3.67 5.22 4.01 0.03 -4.69 117.16 122.23 3k2m n TYR 35 Ca -0.26 0.00 -0.10 0.00 -0.16 0.00 0.00 57.90 57.38 3k2m n TYR 35 Cb 0.50 -0.64 -0.05 0.00 -0.31 0.00 0.00 39.34 38.84 3k2m n TYR 35 CO 0.00 0.00 0.00 1.52 -0.46 0.00 0.00 176.86 177.92 3k2m s TYR 36 N -2.32 -0.16 -0.02 -0.72 1.13 -1.11 -1.27 117.35 112.88 3k2m s TYR 36 Ca -0.10 -0.15 0.04 0.00 -1.41 0.00 0.00 57.07 55.44 3k2m s TYR 36 Cb 0.04 0.21 -0.03 0.00 -1.10 0.00 0.00 41.96 41.09 3k2m s TYR 36 CO 0.50 -0.67 -0.14 0.71 -2.51 0.00 0.00 175.55 173.44 3k2m s TYR 37 N -3.71 2.71 -0.21 -3.49 1.51 0.62 -1.54 117.35 113.23 3k2m s TYR 37 Ca 0.03 -0.15 -0.04 0.00 -1.01 0.00 0.00 57.07 55.89 3k2m s TYR 37 Cb 0.02 -1.60 -0.02 0.00 -0.11 0.00 0.00 41.96 40.26 3k2m s TYR 37 CO -0.11 0.23 -0.02 0.50 -1.11 0.00 0.00 175.55 175.04 3k2m s ARG 38 N -0.97 3.50 -0.22 -0.62 3.52 0.46 -0.89 118.95 123.73 3k2m s ARG 38 Ca 0.13 -0.57 -0.08 0.00 -0.13 0.00 0.00 55.73 55.07 3k2m s ARG 38 Cb -0.11 -3.05 -0.04 0.00 -1.56 0.00 0.00 34.95 30.19 3k2m s ARG 38 CO 0.02 -0.10 0.09 0.42 -0.81 0.00 0.00 175.30 174.93 3k2m s ILE 39 N 1.26 4.82 0.15 4.11 1.09 0.10 -0.41 121.20 132.32 3k2m s ILE 39 Ca 0.03 -0.01 0.10 0.00 -1.10 0.00 0.00 60.65 59.67 3k2m s ILE 39 Cb -0.14 -3.22 -0.04 0.00 -1.06 0.00 0.00 42.46 38.00 3k2m s ILE 39 CO -0.00 0.40 -0.18 0.42 -0.10 0.00 0.00 174.94 175.48 3k2m s THR 40 N 0.88 2.79 -0.08 2.92 -4.23 0.14 -1.70 115.64 116.37 3k2m s THR 40 Ca 0.05 -1.66 -0.16 0.00 -1.18 0.00 0.00 61.69 58.73 3k2m s THR 40 Cb -0.13 -2.32 0.04 0.00 1.34 0.00 0.00 72.50 71.42 3k2m s THR 40 CO 0.03 0.00 0.39 -0.72 -0.54 0.00 0.00 174.62 173.78 3k2m s TYR 41 N -1.38 -0.35 0.13 3.99 1.13 -0.38 -1.19 117.35 119.30 3k2m s TYR 41 Ca 0.20 0.72 -0.25 0.00 -1.41 0.00 0.00 57.07 56.33 3k2m s TYR 41 Cb -0.10 0.15 0.07 0.00 -1.10 0.00 0.00 41.96 40.99 3k2m s TYR 41 CO 0.11 -0.34 0.77 0.20 -2.51 0.00 0.00 175.55 173.78 3k2m s GLY 42 N -0.64 -0.42 0.20 5.49 0.00 -1.03 -0.60 107.32 110.32 3k2m s GLY 42 Ca -0.07 0.46 -0.32 0.00 0.00 0.00 0.00 44.72 44.79 3k2m s GLY 42 CO 0.03 0.15 1.72 1.18 0.00 0.00 0.00 173.10 176.18 3k2m n GLU 43 N -0.37 2.73 -1.70 2.90 1.02 -1.26 -1.08 120.64 122.89 3k2m n GLU 43 Ca -0.11 0.99 -0.43 0.00 -0.02 0.00 0.00 57.16 57.59 3k2m n GLU 43 Cb 0.62 -2.83 -0.03 0.00 -0.02 0.00 0.00 31.44 29.18 3k2m n GLU 43 CO 0.00 0.00 0.00 2.41 1.18 0.00 0.00 177.13 180.72 3k2m n THR 44 N 3.97 0.12 -0.82 2.62 -1.04 -0.48 -1.60 114.28 117.05 3k2m n THR 44 Ca 0.16 -0.02 0.00 0.00 -2.04 0.00 0.00 64.05 62.15 3k2m n THR 44 Cb 0.34 -1.92 0.00 0.00 -1.82 0.00 0.00 70.33 66.93 3k2m n THR 44 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 3k2m n GLY 45 N 3.94 1.28 3.77 3.41 0.00 -1.26 -4.97 105.19 111.35 3k2m n GLY 45 Ca 0.17 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.80 3k2m n GLY 45 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3k2m s GLY 46 N -2.00 2.88 0.00 -0.02 0.00 -0.62 -4.94 107.32 102.62 3k2m s GLY 46 Ca 0.00 1.08 0.28 0.00 0.00 0.00 0.00 44.72 46.09 3k2m s GLY 46 CO 0.00 1.62 1.80 0.70 0.00 0.00 0.00 173.10 177.22 3k2m n ASN 47 N -0.00 0.91 -4.73 1.64 3.02 -1.26 -4.82 115.26 110.02 3k2m n ASN 47 Ca 0.05 -1.04 -0.36 0.00 -0.03 0.00 0.00 54.58 53.20 3k2m n ASN 47 Cb 0.45 0.01 -0.07 0.00 -0.61 0.00 0.00 39.78 39.56 3k2m n ASN 47 CO 0.00 0.00 0.00 -0.55 -2.62 0.00 0.00 177.26 174.09 3k2m s SER 48 N -2.25 6.38 0.42 6.41 0.15 -1.26 -5.07 113.70 118.49 3k2m s SER 48 Ca 0.33 0.45 -0.21 0.00 0.70 0.00 0.00 55.95 57.22 3k2m s SER 48 Cb 0.20 -2.16 -0.15 0.00 -1.71 0.00 0.00 66.02 62.20 3k2m s SER 48 CO 0.42 0.12 0.06 -2.65 1.20 0.00 0.00 173.24 172.39 3k2m n PRO 49 N 3.56 0.02 -1.30 5.44 -0.02 -1.26 -4.87 135.00 136.56 3k2m n PRO 49 Ca -0.13 0.01 -0.31 0.00 -2.02 0.00 0.00 63.50 61.05 3k2m n PRO 49 Cb 0.52 -1.02 0.09 0.00 -0.02 0.00 0.00 33.50 33.07 3k2m n PRO 49 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 3k2m s VAL 50 N -1.73 3.29 0.38 -1.45 -7.23 -1.26 -4.95 120.40 107.44 3k2m s VAL 50 Ca 0.59 0.44 -0.00 0.00 -1.81 0.00 0.00 61.98 61.20 3k2m s VAL 50 Cb -0.61 -2.91 -0.03 0.00 0.56 0.00 0.00 36.38 33.39 3k2m s VAL 50 CO 0.63 -0.53 0.59 -1.10 -0.31 0.00 0.00 175.10 174.38 3k2m s GLN 51 N -4.81 3.42 0.16 4.82 -0.21 0.23 -4.90 119.66 118.37 3k2m s GLN 51 Ca 0.62 -0.31 -0.16 0.00 0.02 0.00 0.00 55.36 55.52 3k2m s GLN 51 Cb -0.18 -2.62 0.03 0.00 1.00 0.00 0.00 33.01 31.24 3k2m s GLN 51 CO 0.55 0.05 0.46 -1.83 -2.12 0.00 0.00 175.29 172.39 3k2m s GLU 52 N -4.39 1.23 0.20 2.91 -1.05 -1.26 -1.25 118.70 115.09 3k2m s GLU 52 Ca 0.42 -0.82 -0.22 0.00 -0.15 0.00 0.00 54.97 54.20 3k2m s GLU 52 Cb -0.10 0.49 0.05 0.00 -0.44 0.00 0.00 34.13 34.13 3k2m s GLU 52 CO 0.37 -0.50 0.64 -0.59 0.95 0.00 0.00 175.26 176.13 3k2m s PHE 53 N -3.85 -0.40 0.11 4.83 -0.12 -0.69 -5.00 117.98 112.87 3k2m s PHE 53 Ca 0.07 0.10 0.09 0.00 -0.05 0.00 0.00 56.93 57.14 3k2m s PHE 53 Cb 0.01 0.61 -0.04 0.00 -0.63 0.00 0.00 43.02 42.96 3k2m s PHE 53 CO -0.07 -0.99 -0.19 0.95 -0.05 0.00 0.00 175.22 174.87 3k2m s THR 54 N -3.81 2.75 0.08 -4.49 -4.23 -1.26 0.00 115.64 104.69 3k2m s THR 54 Ca 0.05 -1.52 0.06 0.00 -1.18 0.00 0.00 61.69 59.10 3k2m s THR 54 Cb -0.03 -2.25 -0.03 0.00 1.34 0.00 0.00 72.50 71.53 3k2m s THR 54 CO -0.06 0.12 -0.15 0.68 -0.54 0.00 0.00 174.62 174.67 3k2m s VAL 55 N -1.12 1.26 0.86 2.29 -7.23 -0.07 -4.98 120.40 111.42 3k2m s VAL 55 Ca 0.17 -1.42 -0.11 0.00 -1.81 0.00 0.00 61.98 58.82 3k2m s VAL 55 Cb -0.10 -1.24 0.12 0.00 0.56 0.00 0.00 36.38 35.72 3k2m s VAL 55 CO 0.09 -0.22 1.15 -2.16 -0.31 0.00 0.00 175.10 173.65 3k2m s PRO 56 N -1.92 1.36 0.64 4.82 0.04 -1.26 -0.27 135.00 138.41 3k2m s PRO 56 Ca 0.01 1.54 0.36 0.00 0.04 0.00 0.00 61.00 62.96 3k2m s PRO 56 Cb -0.09 -1.77 2.00 0.00 0.04 0.00 0.00 34.50 34.68 3k2m s PRO 56 CO 0.03 -2.38 2.19 0.10 0.04 0.00 0.00 177.00 176.98 3k2m h TYR 57 N -1.51 0.00 0.00 0.56 -0.00 -1.46 -1.40 116.97 113.17 3k2m h TYR 57 Ca -0.44 0.00 0.00 0.00 0.00 0.00 0.00 58.73 58.29 3k2m h TYR 57 Cb 1.27 0.00 0.00 0.00 0.00 0.00 0.00 36.73 38.00 3k2m h TYR 57 CO 0.51 0.00 0.00 -1.13 -0.00 0.00 0.00 178.16 177.54 3k2m n SER 58 N -3.31 0.32 -4.77 0.10 3.41 -1.26 -4.70 113.62 103.41 3k2m n SER 58 Ca -0.02 0.55 -0.38 0.00 -0.26 0.00 0.00 58.87 58.76 3k2m n SER 58 Cb 0.20 -0.63 -0.06 0.00 -0.26 0.00 0.00 64.21 63.47 3k2m n SER 58 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 3k2m s SER 59 N -3.60 6.86 -0.03 4.04 0.01 -0.53 -4.97 113.70 115.48 3k2m s SER 59 Ca 0.10 1.02 0.05 0.00 1.31 0.00 0.00 55.95 58.43 3k2m s SER 59 Cb 0.14 -2.32 0.07 0.00 0.21 0.00 0.00 66.02 64.12 3k2m s SER 59 CO 0.46 0.13 0.94 -1.54 0.41 0.00 0.00 173.24 173.65 3k2m n SER 60 N 2.74 1.49 -4.15 2.44 3.41 -1.26 -4.92 113.62 113.37 3k2m n SER 60 Ca -0.09 -2.07 -0.10 0.00 -0.26 0.00 0.00 58.87 56.36 3k2m n SER 60 Cb 0.51 -0.12 -0.10 0.00 -0.26 0.00 0.00 64.21 64.24 3k2m n SER 60 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 3k2m s THR 61 N -1.15 0.45 0.14 6.66 -4.23 -1.26 -1.31 115.64 114.93 3k2m s THR 61 Ca 0.08 -1.90 -0.21 0.00 -1.18 0.00 0.00 61.69 58.47 3k2m s THR 61 Cb 0.07 -1.75 0.06 0.00 1.34 0.00 0.00 72.50 72.21 3k2m s THR 61 CO 0.01 -0.79 0.54 0.00 -0.54 0.00 0.00 174.62 173.84 3k2m s ALA 62 N -3.79 -1.41 0.05 3.99 0.00 -0.54 -4.99 121.76 115.06 3k2m s ALA 62 Ca 0.14 0.38 0.04 0.00 0.00 0.00 0.00 51.96 52.52 3k2m s ALA 62 Cb 0.07 0.78 -0.04 0.00 0.00 0.00 0.00 23.12 23.93 3k2m s ALA 62 CO -0.04 -0.71 -0.03 0.95 0.00 0.00 0.00 175.76 175.93 3k2m s THR 63 N -3.62 3.84 -0.10 0.00 -4.23 -1.26 -0.90 115.64 109.37 3k2m s THR 63 Ca 0.01 -0.90 0.03 0.00 -1.18 0.00 0.00 61.69 59.65 3k2m s THR 63 Cb -0.00 -2.76 0.00 0.00 1.34 0.00 0.00 72.50 71.09 3k2m s THR 63 CO -0.11 0.24 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.37 3k2m s ILE 64 N -1.17 1.85 0.38 2.99 1.01 -0.11 -4.98 121.20 121.17 3k2m s ILE 64 Ca 0.21 -0.89 0.04 0.00 0.00 0.00 0.00 60.65 60.02 3k2m s ILE 64 Cb -0.11 -1.62 -0.01 0.00 0.01 0.00 0.00 42.46 40.72 3k2m s ILE 64 CO 0.13 0.51 0.14 -1.54 0.00 0.00 0.00 174.94 174.18 3k2m n SER 65 N 3.70 1.14 -1.22 3.58 3.41 -1.26 -0.70 113.62 122.27 3k2m n SER 65 Ca -0.20 -3.03 -0.12 0.00 -0.26 0.00 0.00 58.87 55.26 3k2m n SER 65 Cb 0.52 0.98 -0.03 0.00 -0.26 0.00 0.00 64.21 65.43 3k2m n SER 65 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3k2m n GLY 66 N -0.59 0.49 3.91 5.00 0.00 -0.96 -4.94 105.19 108.10 3k2m n GLY 66 Ca -0.05 -0.40 -0.27 0.00 0.00 0.00 0.00 46.02 45.30 3k2m n GLY 66 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3k2m s LEU 67 N -3.26 3.32 -0.10 0.99 1.43 -0.29 -5.06 118.68 115.72 3k2m s LEU 67 Ca 0.00 0.79 -0.10 0.00 -1.03 0.00 0.00 54.13 53.79 3k2m s LEU 67 Cb 0.00 -3.65 -0.05 0.00 0.03 0.00 0.00 46.19 42.52 3k2m s LEU 67 CO 0.00 -0.95 0.23 -0.44 0.23 0.00 0.00 176.35 175.42 3k2m s SER 68 N -4.25 6.50 0.34 2.29 0.01 -1.26 -4.39 113.70 112.93 3k2m s SER 68 Ca 0.52 0.59 -0.29 0.00 1.31 0.00 0.00 55.95 58.09 3k2m s SER 68 Cb -0.10 -2.13 -0.11 0.00 0.21 0.00 0.00 66.02 63.88 3k2m s SER 68 CO 0.45 0.34 1.51 -2.16 0.41 0.00 0.00 173.24 173.79 3k2m s PRO 69 N -0.79 4.13 -0.77 12.44 0.04 -1.03 -3.42 135.00 145.60 3k2m s PRO 69 Ca 0.17 2.54 -0.02 0.00 0.04 0.00 0.00 61.00 63.73 3k2m s PRO 69 Cb -0.13 -3.00 0.00 0.00 0.04 0.00 0.00 34.50 31.41 3k2m s PRO 69 CO 0.06 -0.54 0.23 0.41 0.04 0.00 0.00 177.00 177.20 3k2m n GLY 70 N 1.11 0.07 3.24 0.56 0.00 -1.13 -4.99 105.19 104.04 3k2m n GLY 70 Ca 0.03 -0.37 -0.27 0.00 0.00 0.00 0.00 46.02 45.41 3k2m n GLY 70 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3k2m s VAL 71 N -2.76 1.67 -0.07 1.61 1.01 -1.22 -4.87 120.40 115.77 3k2m s VAL 71 Ca 0.11 -1.02 -0.30 0.00 0.00 0.00 0.00 61.98 60.77 3k2m s VAL 71 Cb -0.05 -1.42 -0.02 0.00 0.00 0.00 0.00 36.38 34.89 3k2m s VAL 71 CO 0.14 0.37 1.07 -1.81 0.00 0.00 0.00 175.10 174.87 3k2m s ASP 72 N -0.77 7.19 0.07 3.32 1.01 -1.26 -2.07 116.67 124.15 3k2m s ASP 72 Ca 0.08 1.65 0.09 0.00 0.71 0.00 0.00 52.55 55.08 3k2m s ASP 72 Cb -0.08 -2.56 -0.03 0.00 1.01 0.00 0.00 42.92 41.25 3k2m s ASP 72 CO 0.00 -0.47 -0.23 -0.31 0.21 0.00 0.00 175.17 174.38 3k2m s TYR 73 N 1.93 2.43 -0.21 4.23 1.51 0.19 -1.38 117.35 126.05 3k2m s TYR 73 Ca 0.51 -0.33 -0.06 0.00 -1.01 0.00 0.00 57.07 56.19 3k2m s TYR 73 Cb -0.21 -1.39 -0.02 0.00 -0.11 0.00 0.00 41.96 40.23 3k2m s TYR 73 CO 0.21 0.24 0.01 0.99 -1.11 0.00 0.00 175.55 175.89 3k2m s THR 74 N -0.93 4.00 -0.15 -0.71 2.01 -0.24 -0.70 115.64 118.93 3k2m s THR 74 Ca 0.14 -0.29 -0.01 0.00 0.31 0.00 0.00 61.69 61.84 3k2m s THR 74 Cb -0.10 -2.83 -0.01 0.00 0.01 0.00 0.00 72.50 69.57 3k2m s THR 74 CO 0.05 0.41 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.65 3k2m s ILE 75 N 1.17 3.15 -0.02 1.82 1.09 -0.02 -2.47 121.20 125.93 3k2m s ILE 75 Ca 0.03 -0.62 0.06 0.00 -1.10 0.00 0.00 60.65 59.03 3k2m s ILE 75 Cb -0.14 -2.35 -0.01 0.00 -1.06 0.00 0.00 42.46 38.89 3k2m s ILE 75 CO 0.02 0.51 -0.22 -0.89 -0.10 0.00 0.00 174.94 174.26 3k2m s THR 76 N 0.54 1.74 -0.16 2.92 2.01 -0.33 -1.11 115.64 121.24 3k2m s THR 76 Ca -0.07 -0.93 0.01 0.00 0.31 0.00 0.00 61.69 61.01 3k2m s THR 76 Cb -0.15 -1.45 0.01 0.00 0.01 0.00 0.00 72.50 70.92 3k2m s THR 76 CO 0.04 0.49 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.57 3k2m s VAL 77 N -0.42 2.14 -0.01 3.82 1.01 -0.01 -0.68 120.40 126.24 3k2m s VAL 77 Ca 0.06 -0.93 0.01 0.00 0.00 0.00 0.00 61.98 61.12 3k2m s VAL 77 Cb -0.09 -1.88 -0.03 0.00 0.00 0.00 0.00 36.38 34.37 3k2m s VAL 77 CO -0.00 0.54 -0.02 -0.31 0.00 0.00 0.00 175.10 175.31 3k2m s TYR 78 N 1.06 3.04 -0.09 5.22 1.51 0.45 -1.82 117.35 126.73 3k2m s TYR 78 Ca -0.01 0.07 0.02 0.00 -1.01 0.00 0.00 57.07 56.14 3k2m s TYR 78 Cb -0.14 -1.67 -0.02 0.00 -0.11 0.00 0.00 41.96 40.02 3k2m s TYR 78 CO -0.07 0.44 -0.16 0.00 -1.11 0.00 0.00 175.55 174.65 3k2m s ALA 79 N -1.03 2.53 -0.12 3.71 0.00 -1.24 -0.41 121.76 125.20 3k2m s ALA 79 Ca 0.18 -0.95 0.03 0.00 0.00 0.00 0.00 51.96 51.22 3k2m s ALA 79 Cb -0.11 -1.03 0.00 0.00 0.00 0.00 0.00 23.12 21.98 3k2m s ALA 79 CO 0.08 0.37 -0.22 -1.58 0.00 0.00 0.00 175.76 174.42 3k2m s TRP 80 N -0.06 2.64 0.37 0.00 0.52 -0.59 -1.41 118.94 120.41 3k2m s TRP 80 Ca -0.04 -1.09 0.01 0.00 0.02 0.00 0.00 56.10 55.00 3k2m s TRP 80 Cb -0.14 -1.77 -0.00 0.00 -1.15 0.00 0.00 33.47 30.41 3k2m s TRP 80 CO 0.04 -0.46 0.04 0.41 0.02 0.00 0.00 176.95 177.00 3k2m n GLY 81 N 3.72 3.60 3.20 0.98 0.00 -0.23 -0.79 105.19 115.67 3k2m n GLY 81 Ca -0.19 -2.24 -0.30 0.00 0.00 0.00 0.00 46.02 43.29 3k2m n GLY 81 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3k2m s GLU 82 N -3.35 2.41 0.58 1.61 2.12 -1.26 -0.63 118.70 120.19 3k2m s GLU 82 Ca 0.06 -0.78 -0.06 0.00 0.36 0.00 0.00 54.97 54.56 3k2m s GLU 82 Cb 0.00 -1.98 0.13 0.00 0.26 0.00 0.00 34.13 32.54 3k2m s GLU 82 CO 0.04 0.26 0.80 -0.40 -0.54 0.00 0.00 175.26 175.42 3k2m n ASP 83 N 3.23 0.50 0.28 -1.70 5.68 0.49 -4.81 116.55 120.22 3k2m n ASP 83 Ca -0.19 -1.55 0.17 0.00 -0.50 0.00 0.00 54.79 52.72 3k2m n ASP 83 Cb 0.52 -0.57 0.75 0.00 -1.14 0.00 0.00 41.12 40.69 3k2m n ASP 83 CO 0.00 0.00 0.00 0.77 -1.33 0.00 0.00 177.20 176.64 3k2m h SER 84 N -0.80 0.00 -0.13 -1.12 4.64 -2.01 -1.59 113.55 112.54 3k2m h SER 84 Ca -0.26 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.06 3k2m h SER 84 Cb 0.82 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.91 3k2m h SER 84 CO 0.23 0.04 0.00 0.00 -0.87 0.00 0.00 176.83 176.22 3k2m n ALA 85 N -2.12 2.54 -1.70 5.18 0.00 -1.26 -4.89 120.51 118.25 3k2m n ALA 85 Ca -0.00 -0.41 -0.03 0.00 0.00 0.00 0.00 53.44 53.00 3k2m n ALA 85 Cb 0.28 -1.13 -0.01 0.00 0.00 0.00 0.00 19.45 18.59 3k2m n ALA 85 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3k2m n GLY 86 N 1.02 0.38 3.47 0.00 0.00 -0.60 -5.05 105.19 104.41 3k2m n GLY 86 Ca 0.15 -0.83 -0.32 0.00 0.00 0.00 0.00 46.02 45.01 3k2m n GLY 86 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 3k2m s TYR 87 N -2.13 2.67 0.48 1.61 1.51 -1.26 -4.86 117.35 115.38 3k2m s TYR 87 Ca 0.00 -0.18 -0.21 0.00 -1.01 0.00 0.00 57.07 55.67 3k2m s TYR 87 Cb 0.00 -1.60 -0.07 0.00 -0.11 0.00 0.00 41.96 40.18 3k2m s TYR 87 CO 0.00 0.19 1.11 -1.64 -1.11 0.00 0.00 175.55 174.10 3k2m s MET 88 N -0.85 3.71 0.16 -0.62 -1.94 -1.26 -0.38 119.30 118.12 3k2m s MET 88 Ca 0.12 1.59 -0.11 0.00 -1.71 0.00 0.00 55.69 55.58 3k2m s MET 88 Cb -0.11 -2.24 0.00 0.00 2.01 0.00 0.00 34.83 34.50 3k2m s MET 88 CO 0.01 -0.55 0.33 -0.59 -0.01 0.00 0.00 175.02 174.21 3k2m s PHE 89 N -1.73 0.23 -0.10 -0.03 -0.71 0.20 -4.89 117.98 110.95 3k2m s PHE 89 Ca 0.66 -0.60 0.02 0.00 -1.04 0.00 0.00 56.93 55.98 3k2m s PHE 89 Cb -0.23 0.05 -0.01 0.00 -1.21 0.00 0.00 43.02 41.62 3k2m s PHE 89 CO 0.28 -0.74 -0.18 1.41 -1.34 0.00 0.00 175.22 174.65 3k2m s MET 90 N -3.93 3.08 0.79 1.99 1.75 -1.26 -1.07 119.30 120.66 3k2m s MET 90 Ca 0.13 -0.78 -0.12 0.00 -1.25 0.00 0.00 55.69 53.67 3k2m s MET 90 Cb 0.03 -2.43 0.07 0.00 2.84 0.00 0.00 34.83 35.33 3k2m s MET 90 CO -0.03 0.26 1.16 0.71 -0.65 0.00 0.00 175.02 176.48 3k2m s TYR 91 N 0.18 3.02 0.16 4.11 1.51 -0.50 -4.95 117.35 120.88 3k2m s TYR 91 Ca -0.11 0.81 -0.31 0.00 -1.01 0.00 0.00 57.07 56.46 3k2m s TYR 91 Cb -0.16 -3.41 -0.08 0.00 -0.11 0.00 0.00 41.96 38.20 3k2m s TYR 91 CO 0.06 -1.67 1.35 0.45 -1.11 0.00 0.00 175.55 174.63 3k2m s SER 92 N -4.52 6.85 0.69 2.29 0.15 0.21 -4.61 113.70 114.76 3k2m s SER 92 Ca 0.61 2.38 -0.05 0.00 0.70 0.00 0.00 55.95 59.59 3k2m s SER 92 Cb -0.11 -2.60 0.07 0.00 -1.71 0.00 0.00 66.02 61.67 3k2m s SER 92 CO 0.50 -0.59 0.99 -2.16 1.20 0.00 0.00 173.24 173.18 3k2m s PRO 93 N 0.41 2.13 0.03 5.44 0.04 -1.26 -2.40 135.00 139.39 3k2m s PRO 93 Ca 0.60 -0.41 0.08 0.00 0.04 0.00 0.00 61.00 61.32 3k2m s PRO 93 Cb -0.37 -2.21 -0.03 0.00 0.04 0.00 0.00 34.50 31.93 3k2m s PRO 93 CO 0.35 -1.23 -0.23 -1.50 0.04 0.00 0.00 177.00 174.42 3k2m s ILE 94 N -3.20 2.37 0.06 0.56 2.07 -0.76 -4.92 121.20 117.39 3k2m s ILE 94 Ca 0.61 -1.24 0.00 0.00 -1.41 0.00 0.00 60.65 58.61 3k2m s ILE 94 Cb -0.10 -1.93 -0.04 0.00 0.13 0.00 0.00 42.46 40.52 3k2m s ILE 94 CO 0.44 0.41 -0.04 -0.94 -1.91 0.00 0.00 174.94 172.90 3k2m s SER 95 N -1.16 0.65 0.02 4.50 1.04 -1.26 -0.83 113.70 116.67 3k2m s SER 95 Ca 0.12 -0.91 -0.06 0.00 0.48 0.00 0.00 55.95 55.59 3k2m s SER 95 Cb -0.10 0.15 -0.01 0.00 0.10 0.00 0.00 66.02 66.16 3k2m s SER 95 CO 0.02 -0.50 0.10 -0.51 0.98 0.00 0.00 173.24 173.33 3k2m s ILE 96 N -3.37 0.11 -0.05 -1.02 2.07 -0.27 -4.99 121.20 113.68 3k2m s ILE 96 Ca 0.04 -0.92 -0.00 0.00 -1.41 0.00 0.00 60.65 58.36 3k2m s ILE 96 Cb 0.04 -0.66 -0.03 0.00 0.13 0.00 0.00 42.46 41.93 3k2m s ILE 96 CO -0.07 -0.51 -0.01 0.20 -1.91 0.00 0.00 174.94 172.64 3k2m s ASN 97 N -1.79 5.06 -0.21 4.50 0.01 -1.26 -0.84 114.94 120.41 3k2m s ASN 97 Ca -0.10 0.05 -0.20 0.00 -0.71 0.00 0.00 52.86 51.90 3k2m s ASN 97 Cb -0.04 -1.35 0.06 0.00 0.41 0.00 0.00 41.25 40.32 3k2m s ASN 97 CO -0.02 0.34 0.58 -0.47 -1.51 0.00 0.00 177.10 176.02 3k2m s TYR 98 N -0.94 -0.63 -0.23 2.20 5.04 0.13 -4.97 117.35 117.95 3k2m s TYR 98 Ca 0.15 1.54 -0.10 0.00 -2.44 0.00 0.00 57.07 56.22 3k2m s TYR 98 Cb -0.11 0.22 -0.05 0.00 0.35 0.00 0.00 41.96 42.37 3k2m s TYR 98 CO 0.05 -0.31 0.15 0.50 -1.34 0.00 0.00 175.55 174.60 3k2m s ARG 99 N 0.28 4.09 0.78 4.97 3.52 -1.26 -0.64 118.95 130.68 3k2m s ARG 99 Ca -0.00 -0.27 -0.12 0.00 -0.13 0.00 0.00 55.73 55.21 3k2m s ARG 99 Cb -0.04 -3.49 0.06 0.00 -1.56 0.00 0.00 34.95 29.92 3k2m s ARG 99 CO 0.01 0.12 1.13 0.95 -0.81 0.00 0.00 175.30 176.70 3k2m s THR 100 N 0.87 2.84 0.00 4.11 -4.23 -0.88 -4.88 115.64 113.47 3k2m s THR 100 Ca 0.07 0.32 0.00 0.00 -1.18 0.00 0.00 61.69 60.90 3k2m s THR 100 Cb -0.13 -2.71 0.00 0.00 1.34 0.00 0.00 72.50 71.00 3k2m s THR 100 CO 0.03 -0.31 0.00 0.00 -0.54 0.00 0.00 174.62 173.79