#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fjs s HIS 5 N 0.00 1.24 0.32 0.54 3.76 -1.26 -4.85 115.29 115.04 3fjs s HIS 5 Ca 0.00 -0.37 -0.27 0.00 -0.15 0.00 0.00 55.06 54.27 3fjs s HIS 5 Cb 0.00 -0.73 -0.09 0.00 1.11 0.00 0.00 32.58 32.87 3fjs s HIS 5 CO 0.00 0.04 1.03 -0.51 -0.85 0.00 0.00 174.74 174.45 3fjs s LEU 6 N -1.23 4.40 0.47 0.89 1.43 -0.13 -5.00 118.68 119.51 3fjs s LEU 6 Ca 0.01 2.07 0.08 0.00 -1.03 0.00 0.00 54.13 55.26 3fjs s LEU 6 Cb -0.08 -3.87 0.02 0.00 0.03 0.00 0.00 46.19 42.28 3fjs s LEU 6 CO 0.01 -0.19 0.51 -0.44 0.23 0.00 0.00 176.35 176.47 3fjs s SER 7 N -1.28 5.10 0.26 2.29 0.01 -1.26 -4.79 113.70 114.03 3fjs s SER 7 Ca 0.49 -0.80 -0.31 0.00 1.31 0.00 0.00 55.95 56.64 3fjs s SER 7 Cb -0.25 -0.22 -0.13 0.00 0.21 0.00 0.00 66.02 65.63 3fjs s SER 7 CO 0.32 -0.90 1.52 -0.24 0.41 0.00 0.00 173.24 174.34 3fjs n SER 8 N -1.79 3.33 0.00 2.44 2.88 -1.26 -1.88 113.62 117.34 3fjs n SER 8 Ca 0.06 1.14 0.00 0.00 -1.33 0.00 0.00 58.87 58.74 3fjs n SER 8 Cb 0.62 -1.51 0.00 0.00 -0.75 0.00 0.00 64.21 62.57 3fjs n SER 8 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3fjs n GLY 9 N 2.30 1.10 3.94 0.46 0.00 -1.26 -5.06 105.19 106.67 3fjs n GLY 9 Ca 0.11 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 3fjs n GLY 9 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3fjs s GLU 10 N -0.43 3.49 0.01 1.61 2.02 -0.79 -5.11 118.70 119.50 3fjs s GLU 10 Ca 0.00 -0.38 0.06 0.00 0.02 0.00 0.00 54.97 54.67 3fjs s GLU 10 Cb 0.00 -2.70 -0.02 0.00 0.10 0.00 0.00 34.13 31.51 3fjs s GLU 10 CO 0.00 0.21 -0.18 0.08 0.02 0.00 0.00 175.26 175.39 3fjs s VAL 11 N -2.23 1.40 0.05 2.63 1.01 -1.26 -4.88 120.40 117.12 3fjs s VAL 11 Ca 0.39 -0.88 0.06 0.00 0.00 0.00 0.00 61.98 61.56 3fjs s VAL 11 Cb -0.10 -1.19 -0.02 0.00 0.00 0.00 0.00 36.38 35.07 3fjs s VAL 11 CO 0.34 0.29 -0.18 0.00 0.00 0.00 0.00 175.10 175.56 3fjs s ALA 12 N -0.55 1.49 -0.18 5.51 0.00 -1.26 -5.05 121.76 121.71 3fjs s ALA 12 Ca 0.06 -0.97 -0.17 0.00 0.00 0.00 0.00 51.96 50.89 3fjs s ALA 12 Cb -0.07 -0.26 -0.04 0.00 0.00 0.00 0.00 23.12 22.75 3fjs s ALA 12 CO 0.00 0.31 0.42 0.45 0.00 0.00 0.00 175.76 176.95 3fjs s SER 13 N -1.23 6.50 -0.33 0.00 0.15 -1.26 -4.96 113.70 112.57 3fjs s SER 13 Ca 0.05 0.59 0.08 0.00 0.70 0.00 0.00 55.95 57.36 3fjs s SER 13 Cb -0.08 -2.25 0.55 0.00 -1.71 0.00 0.00 66.02 62.53 3fjs s SER 13 CO 0.02 -0.07 1.59 1.33 1.20 0.00 0.00 173.24 177.30 3fjs n VAL 14 N 4.21 2.72 -1.27 4.45 0.24 -1.26 -5.04 118.33 122.39 3fjs n VAL 14 Ca -0.08 -2.51 -0.34 0.00 -2.04 0.00 0.00 64.34 59.38 3fjs n VAL 14 Cb 0.51 -0.36 0.11 0.00 -1.47 0.00 0.00 33.84 32.63 3fjs n VAL 14 CO 0.00 0.00 0.00 -0.76 -2.14 0.00 0.00 176.83 173.93 3fjs s LEU 15 N -3.25 3.22 0.29 1.34 1.43 -1.26 -4.90 118.68 115.55 3fjs s LEU 15 Ca 0.48 2.35 -0.29 0.00 -1.03 0.00 0.00 54.13 55.64 3fjs s LEU 15 Cb 0.42 -4.59 -0.13 0.00 0.03 0.00 0.00 46.19 41.93 3fjs s LEU 15 CO 0.03 -2.47 1.24 -2.65 0.23 0.00 0.00 176.35 172.73 3fjs n PRO 16 N -3.04 1.85 0.10 1.29 -0.02 -1.26 -4.91 135.00 129.01 3fjs n PRO 16 Ca 0.13 0.65 -0.05 0.00 -2.02 0.00 0.00 63.50 62.22 3fjs n PRO 16 Cb 0.50 -2.19 0.05 0.00 -0.02 0.00 0.00 33.50 31.84 3fjs n PRO 16 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 3fjs h LEU 17 N 2.87 0.08 0.00 2.45 3.38 -1.93 -3.49 115.31 118.67 3fjs h LEU 17 Ca -0.44 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.47 3fjs h LEU 17 Cb 1.30 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 42.03 3fjs h LEU 17 CO 0.66 0.82 0.00 0.61 0.09 0.00 0.00 178.44 180.61 3fjs n GLY 18 N 0.67 3.75 0.31 0.83 0.00 -1.26 -1.77 105.19 107.72 3fjs n GLY 18 Ca -0.01 0.05 0.20 0.00 0.00 0.00 0.00 46.02 46.26 3fjs n GLY 18 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 3fjs h LYS 19 N 0.00 0.00 -0.00 1.61 2.10 -2.05 -1.14 116.57 117.09 3fjs h LYS 19 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3fjs h LYS 19 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 3fjs h LYS 19 CO 0.00 0.02 -0.09 1.04 -2.00 0.00 0.00 179.45 178.42 3fjs n GLN 20 N -3.22 0.63 -0.25 0.07 1.13 -0.73 -4.24 117.38 110.78 3fjs n GLN 20 Ca -0.02 -0.17 0.00 0.00 -1.94 0.00 0.00 57.00 54.87 3fjs n GLN 20 Cb 0.14 -1.50 0.12 0.00 0.11 0.00 0.00 30.24 29.12 3fjs n GLN 20 CO 0.00 0.00 0.00 1.25 -1.44 0.00 0.00 177.06 176.87 3fjs h LEU 21 N 0.43 0.56 -1.23 1.08 6.46 -1.30 -1.77 115.31 119.53 3fjs h LEU 21 Ca 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 57.88 57.80 3fjs h LEU 21 Cb 0.34 -0.07 0.00 0.00 -0.73 0.00 0.00 40.66 40.20 3fjs h LEU 21 CO 0.00 0.34 0.00 0.71 -0.62 0.00 0.00 178.44 178.87 3fjs h THR 22 N 0.69 0.00 -0.02 1.05 1.35 -1.81 -2.61 112.91 111.57 3fjs h THR 22 Ca 0.33 -0.28 0.00 0.00 -0.55 0.00 0.00 66.41 65.91 3fjs h THR 22 Cb 0.26 1.09 0.00 0.00 -1.73 0.00 0.00 68.15 67.77 3fjs h THR 22 CO -0.22 0.00 -0.33 0.00 -0.25 0.00 0.00 175.52 174.72 3fjs n GLN 23 N -2.59 1.53 -3.68 4.72 3.00 -0.69 -4.96 117.38 114.70 3fjs n GLN 23 Ca 0.01 -1.21 -0.38 0.00 -0.01 0.00 0.00 57.00 55.41 3fjs n GLN 23 Cb 0.22 -1.44 -0.12 0.00 0.00 0.00 0.00 30.24 28.90 3fjs n GLN 23 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.06 178.05 3fjs s THR 24 N -2.25 4.50 0.67 5.09 2.01 -0.98 -5.09 115.64 119.58 3fjs s THR 24 Ca 0.20 -0.38 -0.11 0.00 0.31 0.00 0.00 61.69 61.71 3fjs s THR 24 Cb 0.18 -3.25 -0.01 0.00 0.01 0.00 0.00 72.50 69.42 3fjs s THR 24 CO 0.48 0.13 1.05 -2.16 -0.69 0.00 0.00 174.62 173.43 3fjs s PRO 25 N 1.61 3.19 0.58 4.92 0.04 -1.26 -4.81 135.00 139.27 3fjs s PRO 25 Ca 0.05 0.75 -0.20 0.00 0.04 0.00 0.00 61.00 61.64 3fjs s PRO 25 Cb -0.17 -2.03 -0.03 0.00 0.04 0.00 0.00 34.50 32.31 3fjs s PRO 25 CO 0.05 -0.86 1.34 -1.12 0.04 0.00 0.00 177.00 176.45 3fjs s SER 26 N -4.08 5.00 -0.05 6.66 0.01 -1.26 -4.78 113.70 115.20 3fjs s SER 26 Ca 0.57 2.73 -0.21 0.00 1.31 0.00 0.00 55.95 60.35 3fjs s SER 26 Cb -0.12 -2.63 0.04 0.00 0.21 0.00 0.00 66.02 63.52 3fjs s SER 26 CO 0.54 -1.75 0.47 0.00 0.41 0.00 0.00 173.24 172.91 3fjs s ALA 27 N -1.33 -1.21 0.08 1.44 0.00 0.02 -4.96 121.76 115.80 3fjs s ALA 27 Ca 0.76 0.84 -0.30 0.00 0.00 0.00 0.00 51.96 53.25 3fjs s ALA 27 Cb -0.40 -0.07 -0.05 0.00 0.00 0.00 0.00 23.12 22.60 3fjs s ALA 27 CO 0.45 -0.30 1.00 0.00 0.00 0.00 0.00 175.76 176.92 3fjs s ALA 28 N -1.07 3.24 0.01 0.00 0.00 -1.26 -0.21 121.76 122.47 3fjs s ALA 28 Ca -0.11 0.61 -0.20 0.00 0.00 0.00 0.00 51.96 52.27 3fjs s ALA 28 Cb -0.03 -3.32 -0.24 0.00 0.00 0.00 0.00 23.12 19.53 3fjs s ALA 28 CO 0.06 -0.14 1.09 -0.07 0.00 0.00 0.00 175.76 176.70 3fjs h LEU 29 N 5.99 0.55 -7.00 0.00 3.38 0.00 -3.45 115.31 114.78 3fjs h LEU 29 Ca -0.42 -0.77 0.08 0.00 0.09 0.00 0.00 57.88 56.86 3fjs h LEU 29 Cb 1.21 -0.17 -0.18 0.00 0.09 0.00 0.00 40.66 41.62 3fjs h LEU 29 CO 0.74 1.25 0.47 0.72 0.09 0.00 0.00 178.44 181.70 3fjs s PHE 30 N -3.17 -0.39 -0.06 1.13 -0.12 -0.96 -0.96 117.98 113.46 3fjs s PHE 30 Ca -0.13 0.41 -0.01 0.00 -0.05 0.00 0.00 56.93 57.15 3fjs s PHE 30 Cb 0.04 0.50 0.03 0.00 -0.63 0.00 0.00 43.02 42.96 3fjs s PHE 30 CO 0.83 -0.51 0.01 0.15 -0.05 0.00 0.00 175.22 175.65 3fjs s LYS 31 N -2.43 0.45 0.38 1.99 1.02 -1.26 -0.95 119.74 118.94 3fjs s LYS 31 Ca 0.02 0.13 0.04 0.00 0.02 0.00 0.00 55.97 56.18 3fjs s LYS 31 Cb -0.01 -0.80 -0.03 0.00 -0.52 0.00 0.00 37.83 36.48 3fjs s LYS 31 CO -0.05 -0.26 0.15 -1.83 -0.92 0.00 0.00 175.35 172.44 3fjs s GLU 32 N 1.76 1.84 0.32 1.68 -1.05 0.44 -5.01 118.70 118.68 3fjs s GLU 32 Ca 0.01 -2.10 0.07 0.00 -0.15 0.00 0.00 54.97 52.80 3fjs s GLU 32 Cb -0.13 -0.40 0.75 0.00 -0.44 0.00 0.00 34.13 33.91 3fjs s GLU 32 CO -0.04 -0.49 1.80 1.25 0.95 0.00 0.00 175.26 178.74 3fjs h HIS 33 N 1.92 1.01 -0.01 4.83 -0.00 -2.01 -2.94 115.15 117.95 3fjs h HIS 33 Ca -0.34 0.03 0.00 0.00 -0.00 0.00 0.00 60.37 60.06 3fjs h HIS 33 Cb 1.26 -0.31 0.00 0.00 -0.00 0.00 0.00 27.41 28.36 3fjs h HIS 33 CO 1.41 0.28 -0.02 0.54 -0.00 0.00 0.00 177.93 180.14 3fjs n ARG 34 N -4.69 0.73 -3.63 5.26 1.74 -1.26 -4.71 116.66 110.10 3fjs n ARG 34 Ca 0.22 -1.16 -0.11 0.00 -0.77 0.00 0.00 57.85 56.02 3fjs n ARG 34 Cb 0.54 -1.22 -0.07 0.00 -1.02 0.00 0.00 32.46 30.69 3fjs n ARG 34 CO 0.00 0.00 0.00 -1.17 -1.52 0.00 0.00 177.63 174.94 3fjs s LEU 35 N -1.03 -0.69 -0.05 0.55 2.96 -1.11 -1.19 118.68 118.13 3fjs s LEU 35 Ca 0.13 1.28 0.03 0.00 -0.22 0.00 0.00 54.13 55.35 3fjs s LEU 35 Cb 0.10 2.28 0.01 0.00 0.50 0.00 0.00 46.19 49.07 3fjs s LEU 35 CO 0.16 -0.22 -0.12 -1.61 -1.32 0.00 0.00 176.35 173.24 3fjs s GLU 36 N 0.53 1.52 0.17 1.98 2.02 -0.44 -0.42 118.70 124.06 3fjs s GLU 36 Ca -0.01 -0.42 0.08 0.00 0.02 0.00 0.00 54.97 54.64 3fjs s GLU 36 Cb -0.05 -1.30 -0.04 0.00 0.10 0.00 0.00 34.13 32.83 3fjs s GLU 36 CO -0.04 0.09 -0.17 0.08 0.02 0.00 0.00 175.26 175.24 3fjs s VAL 37 N 0.44 1.74 0.26 2.63 1.01 -0.13 -0.81 120.40 125.54 3fjs s VAL 37 Ca -0.10 -1.96 0.06 0.00 0.00 0.00 0.00 61.98 59.97 3fjs s VAL 37 Cb -0.13 -1.85 -0.02 0.00 0.00 0.00 0.00 36.38 34.37 3fjs s VAL 37 CO 0.03 -0.40 0.20 -1.14 0.00 0.00 0.00 175.10 173.79 3fjs n ARG 39 N 0.16 0.36 -3.31 2.72 0.63 0.71 0.75 116.66 118.67 3fjs n ARG 39 Ca -0.12 -2.58 0.03 0.00 -0.92 0.00 0.00 57.85 54.25 3fjs n ARG 39 Cb 0.58 2.03 -0.04 0.00 0.45 0.00 0.00 32.46 35.48 3fjs n ARG 39 CO 0.00 0.00 0.00 0.08 -2.51 0.00 0.00 177.63 175.20 3fjs s VAL 41 N -3.01 -0.38 -0.15 5.15 1.01 -1.26 -0.80 120.40 120.96 3fjs s VAL 41 Ca 0.29 0.00 0.02 0.00 0.00 0.00 0.00 61.98 62.29 3fjs s VAL 41 Cb 0.01 -1.00 0.01 0.00 0.00 0.00 0.00 36.38 35.41 3fjs s VAL 41 CO 0.20 0.00 -0.20 -0.76 0.00 0.00 0.00 175.10 174.34 3fjs s LEU 42 N 2.42 2.07 0.59 3.92 1.43 0.31 -4.59 118.68 124.84 3fjs s LEU 42 Ca -0.01 -0.61 -0.17 0.00 -1.03 0.00 0.00 54.13 52.31 3fjs s LEU 42 Cb -0.05 -1.43 -0.04 0.00 0.03 0.00 0.00 46.19 44.70 3fjs s LEU 42 CO -0.16 0.04 1.08 -2.16 0.23 0.00 0.00 176.35 175.37 3fjs s PRO 43 N 1.04 3.25 0.06 1.29 0.04 -1.26 -1.21 135.00 138.21 3fjs s PRO 43 Ca -0.02 1.34 -0.37 0.00 0.04 0.00 0.00 61.00 61.98 3fjs s PRO 43 Cb -0.14 -2.01 -0.18 0.00 0.04 0.00 0.00 34.50 32.20 3fjs s PRO 43 CO -0.07 -0.89 1.17 0.00 0.04 0.00 0.00 177.00 177.26 3fjs n ALA 44 N -1.89 -2.24 0.00 8.56 0.00 -1.23 -1.58 120.51 122.13 3fjs n ALA 44 Ca 0.10 0.55 0.00 0.00 0.00 0.00 0.00 53.44 54.08 3fjs n ALA 44 Cb 0.52 -1.91 0.00 0.00 0.00 0.00 0.00 19.45 18.06 3fjs n ALA 44 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3fjs n GLY 45 N 1.99 3.22 3.72 0.00 0.00 0.13 -4.91 105.19 109.34 3fjs n GLY 45 Ca 0.19 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.78 3fjs n GLY 45 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3fjs n LYS 46 N -2.00 2.65 -4.77 1.61 3.00 -0.61 -4.64 118.16 113.40 3fjs n LYS 46 Ca 0.00 0.95 -0.31 0.00 -0.00 0.00 0.00 58.31 58.95 3fjs n LYS 46 Cb 0.00 -2.77 -0.13 0.00 0.00 0.00 0.00 35.03 32.13 3fjs n LYS 46 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.40 176.75 3fjs s GLN 47 N 0.64 2.13 -0.12 1.64 -0.21 -1.26 -0.96 119.66 121.51 3fjs s GLN 47 Ca 0.72 -0.94 0.02 0.00 0.02 0.00 0.00 55.36 55.19 3fjs s GLN 47 Cb -0.53 -2.19 0.01 0.00 1.00 0.00 0.00 33.01 31.30 3fjs s GLN 47 CO 0.38 0.55 -0.19 0.08 -2.12 0.00 0.00 175.29 174.00 3fjs s VAL 48 N -0.86 1.78 1.12 1.09 1.01 -0.25 -4.98 120.40 119.30 3fjs s VAL 48 Ca 0.13 -0.81 -0.13 0.00 0.00 0.00 0.00 61.98 61.18 3fjs s VAL 48 Cb -0.10 -1.59 0.26 0.00 0.00 0.00 0.00 36.38 34.94 3fjs s VAL 48 CO 0.04 0.50 1.05 -0.83 0.00 0.00 0.00 175.10 175.85 3fjs s GLY 49 N 0.91 1.55 0.12 4.51 0.00 -1.26 -1.70 107.32 111.45 3fjs s GLY 49 Ca -0.07 -0.25 -0.32 0.00 0.00 0.00 0.00 44.72 44.08 3fjs s GLY 49 CO -0.02 0.44 1.79 -1.26 0.00 0.00 0.00 173.10 174.06 3fjs n SER 50 N -4.68 3.88 -3.54 1.64 2.88 -1.26 -4.53 113.62 108.01 3fjs n SER 50 Ca 0.03 1.01 -0.07 0.00 -1.33 0.00 0.00 58.87 58.51 3fjs n SER 50 Cb 0.56 -1.52 -0.00 0.00 -0.75 0.00 0.00 64.21 62.49 3fjs n SER 50 CO 0.00 0.00 0.00 -1.38 -1.23 0.00 0.00 175.04 172.43 3fjs s HIS 51 N 2.38 -0.08 0.16 0.66 -3.43 -0.48 -4.92 115.29 109.58 3fjs s HIS 51 Ca 0.81 -0.44 -0.08 0.00 -0.80 0.00 0.00 55.06 54.55 3fjs s HIS 51 Cb -0.53 0.75 -0.01 0.00 -1.43 0.00 0.00 32.58 31.36 3fjs s HIS 51 CO 0.38 -1.32 0.26 -1.12 -2.00 0.00 0.00 174.74 170.94 3fjs s SER 52 N -2.98 0.07 0.14 7.38 0.01 -1.26 -0.97 113.70 116.08 3fjs s SER 52 Ca 0.13 -0.91 0.08 0.00 1.31 0.00 0.00 55.95 56.56 3fjs s SER 52 Cb -0.05 0.42 -0.04 0.00 0.21 0.00 0.00 66.02 66.56 3fjs s SER 52 CO 0.08 -0.88 -0.19 0.68 0.41 0.00 0.00 173.24 173.34 3fjs s VAL 53 N -3.98 1.77 0.34 3.43 -7.23 -1.26 -5.00 120.40 108.47 3fjs s VAL 53 Ca 0.18 -1.74 0.13 0.00 -1.81 0.00 0.00 61.98 58.74 3fjs s VAL 53 Cb 0.04 -1.71 0.07 0.00 0.56 0.00 0.00 36.38 35.34 3fjs s VAL 53 CO 0.00 -0.20 1.78 0.00 -0.31 0.00 0.00 175.10 176.37 3fjs h ALA 54 N 3.63 1.28 -1.27 1.32 0.00 -1.94 0.27 119.26 122.54 3fjs h ALA 54 Ca -0.44 -0.39 -0.45 0.00 0.00 0.00 0.00 54.91 53.64 3fjs h ALA 54 Cb 1.19 -0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.93 3fjs h ALA 54 CO 0.46 0.53 -0.24 0.20 0.00 0.00 0.00 179.25 180.20 3fjs s GLY 55 N -4.34 1.93 0.76 0.00 0.00 -1.25 -3.99 107.32 100.44 3fjs s GLY 55 Ca -0.02 -1.80 -0.11 0.00 0.00 0.00 0.00 44.72 42.79 3fjs s GLY 55 CO 0.73 -1.57 1.08 2.56 0.00 0.00 0.00 173.10 175.90 3fjs s PRO 56 N -4.40 2.35 0.18 2.90 0.04 -1.26 -4.11 135.00 130.69 3fjs s PRO 56 Ca 0.55 0.98 -0.14 0.00 0.04 0.00 0.00 61.00 62.44 3fjs s PRO 56 Cb -0.08 -1.92 0.01 0.00 0.04 0.00 0.00 34.50 32.55 3fjs s PRO 56 CO 0.34 -1.53 0.42 -1.54 0.04 0.00 0.00 177.00 174.72 3fjs s SER 57 N -3.60 -0.13 0.00 6.66 1.04 -0.05 -1.41 113.70 116.21 3fjs s SER 57 Ca 0.60 -0.64 0.04 0.00 0.48 0.00 0.00 55.95 56.43 3fjs s SER 57 Cb -0.16 0.51 -0.01 0.00 0.10 0.00 0.00 66.02 66.46 3fjs s SER 57 CO 0.56 -0.98 -0.12 0.42 0.98 0.00 0.00 173.24 174.10 3fjs s THR 58 N -3.91 0.96 -0.17 2.02 -4.23 -0.00 -1.12 115.64 109.19 3fjs s THR 58 Ca 0.12 -0.61 0.01 0.00 -1.18 0.00 0.00 61.69 60.03 3fjs s THR 58 Cb 0.01 -0.82 0.02 0.00 1.34 0.00 0.00 72.50 73.05 3fjs s THR 58 CO -0.02 0.20 -0.19 -0.63 -0.54 0.00 0.00 174.62 173.44 3fjs s ILE 59 N -0.41 1.99 -0.20 2.99 1.01 -0.58 -0.84 121.20 125.16 3fjs s ILE 59 Ca 0.04 -0.90 -0.04 0.00 0.00 0.00 0.00 60.65 59.75 3fjs s ILE 59 Cb -0.05 -1.80 -0.02 0.00 0.01 0.00 0.00 42.46 40.60 3fjs s ILE 59 CO -0.00 0.53 -0.04 -1.58 0.00 0.00 0.00 174.94 173.85 3fjs s GLN 60 N 1.27 3.48 -0.49 2.79 0.74 0.23 -0.39 119.66 127.29 3fjs s GLN 60 Ca 0.04 -0.59 -0.28 0.00 0.05 0.00 0.00 55.36 54.58 3fjs s GLN 60 Cb -0.13 -2.98 0.03 0.00 1.10 0.00 0.00 33.01 31.03 3fjs s GLN 60 CO -0.12 -0.04 1.09 0.00 -0.55 0.00 0.00 175.29 175.66 3fjs h LEU 62 N 11.15 0.00 -7.15 0.00 3.38 -1.45 -0.40 115.31 120.84 3fjs h LEU 62 Ca -0.24 0.00 0.11 0.00 0.09 0.00 0.00 57.88 57.84 3fjs h LEU 62 Cb 1.06 0.00 -0.13 0.00 0.09 0.00 0.00 40.66 41.68 3fjs h LEU 62 CO 1.11 0.94 0.45 -1.83 0.09 0.00 0.00 178.44 179.20 3fjs s GLU 63 N -2.72 0.97 2.57 1.13 -1.05 -1.23 -4.55 118.70 113.81 3fjs s GLU 63 Ca 0.00 -0.41 0.00 0.00 -0.15 0.00 0.00 54.97 54.42 3fjs s GLU 63 Cb 0.09 0.41 0.00 0.00 -0.44 0.00 0.00 34.13 34.20 3fjs s GLU 63 CO 0.81 -0.43 0.00 0.41 0.95 0.00 0.00 175.26 177.00 3fjs n GLY 64 N -0.31 -0.64 2.84 -3.83 0.00 -1.26 -3.34 105.19 98.65 3fjs n GLY 64 Ca -0.09 -1.13 -0.14 0.00 0.00 0.00 0.00 46.02 44.66 3fjs n GLY 64 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3fjs s GLU 65 N 0.00 -0.00 0.00 1.61 2.02 -1.26 -3.49 118.70 117.57 3fjs s GLU 65 Ca 0.00 0.13 0.01 0.00 0.02 0.00 0.00 54.97 55.13 3fjs s GLU 65 Cb 0.00 -0.12 -0.00 0.00 0.10 0.00 0.00 34.13 34.10 3fjs s GLU 65 CO 0.00 -0.09 -0.02 0.54 0.02 0.00 0.00 175.26 175.70 3fjs s VAL 66 N 0.59 0.18 -0.20 2.63 0.11 -0.79 -0.92 120.40 122.00 3fjs s VAL 66 Ca -0.05 -0.15 -0.09 0.00 -2.93 0.00 0.00 61.98 58.76 3fjs s VAL 66 Cb -0.07 -0.17 -0.04 0.00 -1.53 0.00 0.00 36.38 34.56 3fjs s VAL 66 CO -0.02 0.02 0.10 -0.70 -3.33 0.00 0.00 175.10 171.17 3fjs s GLU 67 N -0.14 4.03 -0.26 1.54 2.12 0.31 -0.26 118.70 126.04 3fjs s GLU 67 Ca -0.00 -0.30 0.00 0.00 0.36 0.00 0.00 54.97 55.03 3fjs s GLU 67 Cb -0.01 -3.35 0.04 0.00 0.26 0.00 0.00 34.13 31.07 3fjs s GLU 67 CO -0.00 0.20 -0.08 0.42 -0.54 0.00 0.00 175.26 175.26 3fjs s ILE 68 N 0.60 2.56 0.13 -3.70 -1.09 0.58 -0.51 121.20 119.77 3fjs s ILE 68 Ca 0.05 -1.31 -0.29 0.00 -2.23 0.00 0.00 60.65 56.87 3fjs s ILE 68 Cb -0.12 -2.39 -0.06 0.00 -1.58 0.00 0.00 42.46 38.31 3fjs s ILE 68 CO 0.01 0.09 0.94 -0.83 -1.23 0.00 0.00 174.94 173.92 3fjs s GLY 69 N 1.23 3.01 0.22 6.18 0.00 -0.69 -0.98 107.32 116.29 3fjs s GLY 69 Ca -0.04 0.56 0.01 0.00 0.00 0.00 0.00 44.72 45.25 3fjs s GLY 69 CO -0.05 1.37 0.09 -1.34 0.00 0.00 0.00 173.10 173.17 3fjs s VAL 70 N -0.23 0.42 -0.21 1.40 -7.23 0.15 -2.00 120.40 112.69 3fjs s VAL 70 Ca 0.45 -1.99 -0.33 0.00 -1.81 0.00 0.00 61.98 58.30 3fjs s VAL 70 Cb -0.24 -2.48 -0.10 0.00 0.56 0.00 0.00 36.38 34.13 3fjs s VAL 70 CO 0.30 -0.11 2.08 0.47 -0.31 0.00 0.00 175.10 177.52 3fjs n ASP 71 N -0.36 2.95 0.00 4.85 8.00 -1.26 -1.59 116.55 129.14 3fjs n ASP 71 Ca -0.01 0.57 0.00 0.00 0.71 0.00 0.00 54.79 56.06 3fjs n ASP 71 Cb 0.66 -1.38 0.00 0.00 -0.02 0.00 0.00 41.12 40.37 3fjs n ASP 71 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3fjs n GLY 72 N 5.52 0.81 3.58 0.44 0.00 -1.26 -5.02 105.19 109.26 3fjs n GLY 72 Ca 0.31 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 46.23 3fjs n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fjs s ALA 73 N -3.17 -1.46 -0.26 4.61 0.00 -0.62 -5.12 121.76 115.75 3fjs s ALA 73 Ca 0.00 0.19 0.02 0.00 0.00 0.00 0.00 51.96 52.17 3fjs s ALA 73 Cb 0.00 0.88 0.06 0.00 0.00 0.00 0.00 23.12 24.06 3fjs s ALA 73 CO 0.00 -0.87 -0.07 -1.14 0.00 0.00 0.00 175.76 173.68 3fjs s GLN 74 N -3.81 1.87 -0.22 0.00 2.00 -1.26 -0.67 119.66 117.56 3fjs s GLN 74 Ca 0.05 -1.23 -0.16 0.00 -2.00 0.00 0.00 55.36 52.01 3fjs s GLN 74 Cb -0.03 -2.76 -0.04 0.00 0.80 0.00 0.00 33.01 30.98 3fjs s GLN 74 CO -0.06 -0.62 0.42 1.03 -0.50 0.00 0.00 175.29 175.56 3fjs s ARG 75 N 1.22 4.14 -0.42 1.67 1.81 -0.15 -4.93 118.95 122.30 3fjs s ARG 75 Ca -0.05 0.22 -0.18 0.00 -1.72 0.00 0.00 55.73 54.00 3fjs s ARG 75 Cb -0.19 -3.57 0.02 0.00 -0.45 0.00 0.00 34.95 30.75 3fjs s ARG 75 CO -0.06 -0.13 0.46 0.50 -0.68 0.00 0.00 175.30 175.38 3fjs s ARG 76 N 1.59 3.14 -0.07 3.54 6.06 -1.26 -0.31 118.95 131.65 3fjs s ARG 76 Ca 0.19 -0.70 -0.13 0.00 -2.50 0.00 0.00 55.73 52.60 3fjs s ARG 76 Cb -0.15 -3.96 -0.05 0.00 0.06 0.00 0.00 34.95 30.85 3fjs s ARG 76 CO 0.09 -0.85 0.33 -0.51 -2.50 0.00 0.00 175.30 171.86 3fjs s LEU 77 N 2.20 4.40 0.51 -0.88 1.43 0.64 -4.98 118.68 122.00 3fjs s LEU 77 Ca 0.13 0.75 0.04 0.00 -1.03 0.00 0.00 54.13 54.02 3fjs s LEU 77 Cb -0.17 -2.44 -0.00 0.00 0.03 0.00 0.00 46.19 43.61 3fjs s LEU 77 CO 0.14 0.27 0.18 -1.00 0.23 0.00 0.00 176.35 176.17 3fjs s HIS 78 N -0.63 1.90 0.16 0.29 3.76 -1.26 -1.89 115.29 117.62 3fjs s HIS 78 Ca 0.20 -0.85 -0.34 0.00 -0.15 0.00 0.00 55.06 53.92 3fjs s HIS 78 Cb -0.15 -1.78 -0.15 0.00 1.11 0.00 0.00 32.58 31.62 3fjs s HIS 78 CO 0.09 -0.03 1.41 0.94 -0.85 0.00 0.00 174.74 176.31 3fjs n GLN 79 N -1.44 1.71 -0.17 1.40 7.27 -1.23 -1.34 117.38 123.57 3fjs n GLN 79 Ca -0.10 0.61 0.00 0.00 0.07 0.00 0.00 57.00 57.58 3fjs n GLN 79 Cb 0.66 -2.28 0.00 0.00 2.41 0.00 0.00 30.24 31.02 3fjs n GLN 79 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 3fjs n GLY 80 N 2.69 1.57 3.73 1.69 0.00 -0.16 -5.03 105.19 109.68 3fjs n GLY 80 Ca 0.16 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.77 3fjs n GLY 80 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3fjs s ASP 81 N -3.18 7.26 -0.21 1.61 1.01 -0.45 -4.87 116.67 117.84 3fjs s ASP 81 Ca 0.00 2.01 -0.00 0.00 0.71 0.00 0.00 52.55 55.27 3fjs s ASP 81 Cb 0.00 -2.60 0.02 0.00 1.01 0.00 0.00 42.92 41.35 3fjs s ASP 81 CO 0.00 -0.25 -0.12 -0.22 0.21 0.00 0.00 175.17 174.78 3fjs s LEU 82 N 0.04 2.69 -0.16 1.23 1.98 -1.26 -0.91 118.68 122.29 3fjs s LEU 82 Ca 0.51 -0.73 -0.07 0.00 -2.89 0.00 0.00 54.13 50.95 3fjs s LEU 82 Cb -0.28 -1.59 -0.04 0.00 0.66 0.00 0.00 46.19 44.94 3fjs s LEU 82 CO 0.33 -0.06 0.09 -0.22 -1.89 0.00 0.00 176.35 174.60 3fjs s LEU 83 N 1.32 4.01 -0.19 -0.68 2.96 0.48 -4.97 118.68 121.61 3fjs s LEU 83 Ca 0.03 0.22 -0.08 0.00 -0.22 0.00 0.00 54.13 54.07 3fjs s LEU 83 Cb -0.15 -2.00 -0.04 0.00 0.50 0.00 0.00 46.19 44.50 3fjs s LEU 83 CO -0.08 0.26 0.08 -0.47 -1.32 0.00 0.00 176.35 174.83 3fjs s TYR 84 N -0.16 3.31 -0.20 5.38 5.04 -1.26 -1.52 117.35 127.93 3fjs s TYR 84 Ca 0.08 0.16 0.01 0.00 -2.44 0.00 0.00 57.07 54.89 3fjs s TYR 84 Cb -0.12 -2.10 0.04 0.00 0.35 0.00 0.00 41.96 40.13 3fjs s TYR 84 CO 0.01 0.21 -0.15 -0.51 -1.34 0.00 0.00 175.55 173.77 3fjs s LEU 85 N 0.34 2.43 0.99 6.97 1.43 -0.27 -5.03 118.68 125.54 3fjs s LEU 85 Ca 0.05 -0.87 -0.12 0.00 -1.03 0.00 0.00 54.13 52.16 3fjs s LEU 85 Cb -0.12 -1.40 0.18 0.00 0.03 0.00 0.00 46.19 44.89 3fjs s LEU 85 CO -0.01 -0.09 1.08 -0.83 0.23 0.00 0.00 176.35 176.74 3fjs s GLY 86 N 1.30 1.61 0.04 -3.19 0.00 -1.26 -0.87 107.32 104.94 3fjs s GLY 86 Ca 0.00 0.08 -0.35 0.00 0.00 0.00 0.00 44.72 44.46 3fjs s GLY 86 CO -0.10 0.63 1.68 0.00 0.00 0.00 0.00 173.10 175.31 3fjs n ALA 87 N -4.30 0.90 -0.97 3.20 0.00 -1.26 -1.47 120.51 116.61 3fjs n ALA 87 Ca 0.07 0.39 0.00 0.00 0.00 0.00 0.00 53.44 53.90 3fjs n ALA 87 Cb 0.54 -2.38 0.00 0.00 0.00 0.00 0.00 19.45 17.61 3fjs n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3fjs n GLY 88 N 3.76 0.47 3.63 0.00 0.00 0.95 -4.93 105.19 109.07 3fjs n GLY 88 Ca 0.20 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.79 3fjs n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3fjs s ALA 89 N -2.15 3.28 0.39 4.61 0.00 -0.54 -4.81 121.76 122.55 3fjs s ALA 89 Ca 0.00 0.32 -0.26 0.00 0.00 0.00 0.00 51.96 52.01 3fjs s ALA 89 Cb 0.00 -3.84 -0.09 0.00 0.00 0.00 0.00 23.12 19.19 3fjs s ALA 89 CO 0.00 -1.94 1.29 0.00 0.00 0.00 0.00 175.76 175.11 3fjs s ALA 90 N 5.00 3.29 0.04 0.00 0.00 -1.26 -4.62 121.76 124.20 3fjs s ALA 90 Ca 0.66 1.21 -0.24 0.00 0.00 0.00 0.00 51.96 53.59 3fjs s ALA 90 Cb -0.22 -3.48 0.06 0.00 0.00 0.00 0.00 23.12 19.49 3fjs s ALA 90 CO 0.28 -0.76 0.56 -3.38 0.00 0.00 0.00 175.76 172.45 3fjs s HIS 91 N -1.25 -0.49 0.27 0.00 -0.00 -0.14 -4.14 115.29 109.53 3fjs s HIS 91 Ca 0.55 0.61 0.07 0.00 -0.00 0.00 0.00 55.06 56.29 3fjs s HIS 91 Cb -0.38 0.38 -0.06 0.00 -0.00 0.00 0.00 32.58 32.53 3fjs s HIS 91 CO 0.49 -0.65 -0.07 0.16 -0.00 0.00 0.00 174.74 174.67 3fjs s ASP 92 N -1.86 2.68 -0.04 7.38 1.47 -0.85 -1.38 116.67 124.08 3fjs s ASP 92 Ca -0.06 -1.17 0.03 0.00 1.18 0.00 0.00 52.55 52.52 3fjs s ASP 92 Cb -0.01 -0.15 0.00 0.00 -0.34 0.00 0.00 42.92 42.43 3fjs s ASP 92 CO -0.00 -0.33 -0.11 -0.69 0.68 0.00 0.00 175.17 174.72 3fjs s VAL 93 N -3.03 0.97 -0.21 2.11 1.01 -0.69 -1.70 120.40 118.86 3fjs s VAL 93 Ca 0.29 -0.44 -0.03 0.00 0.00 0.00 0.00 61.98 61.79 3fjs s VAL 93 Cb 0.03 -0.86 0.07 0.00 0.00 0.00 0.00 36.38 35.62 3fjs s VAL 93 CO 0.11 0.30 0.06 0.20 0.00 0.00 0.00 175.10 175.77 3fjs s ASN 94 N 0.30 2.98 -0.17 3.32 0.01 0.33 -1.10 114.94 120.61 3fjs s ASN 94 Ca -0.06 -0.91 -0.29 0.00 -0.71 0.00 0.00 52.86 50.89 3fjs s ASN 94 Cb -0.11 -0.54 -0.03 0.00 0.41 0.00 0.00 41.25 40.98 3fjs s ASN 94 CO 0.01 -0.34 1.52 0.00 -1.51 0.00 0.00 177.10 176.79 3fjs s ALA 95 N 1.90 3.47 -0.06 0.60 0.00 -0.14 -0.53 121.76 127.00 3fjs s ALA 95 Ca 0.01 0.57 -0.23 0.00 0.00 0.00 0.00 51.96 52.31 3fjs s ALA 95 Cb -0.17 -3.76 -0.29 0.00 0.00 0.00 0.00 23.12 18.90 3fjs s ALA 95 CO -0.12 -1.60 0.89 0.82 0.00 0.00 0.00 175.76 175.75 3fjs h ILE 96 N 5.82 1.57 -0.62 0.00 1.08 -1.37 0.36 117.51 124.36 3fjs h ILE 96 Ca -0.33 -2.43 -0.67 0.00 -0.39 0.00 0.00 64.86 61.04 3fjs h ILE 96 Cb 1.14 3.17 -0.13 0.00 -3.07 0.00 0.00 36.82 37.94 3fjs h ILE 96 CO 0.98 0.68 -0.53 0.42 -0.69 0.00 0.00 178.15 179.01 3fjs s THR 97 N -2.49 1.22 0.21 -0.27 -4.23 -1.02 -4.35 115.64 104.72 3fjs s THR 97 Ca -0.15 -2.00 -0.32 0.00 -1.18 0.00 0.00 61.69 58.04 3fjs s THR 97 Cb 0.00 -2.26 -0.13 0.00 1.34 0.00 0.00 72.50 71.45 3fjs s THR 97 CO 0.80 0.00 1.55 0.59 -0.54 0.00 0.00 174.62 177.02 3fjs n ASN 98 N -1.23 3.23 -3.84 3.99 3.02 -1.26 -3.56 115.26 115.60 3fjs n ASN 98 Ca -0.17 1.11 -0.10 0.00 -0.03 0.00 0.00 54.58 55.39 3fjs n ASN 98 Cb 0.67 -1.47 -0.08 0.00 -0.61 0.00 0.00 39.78 38.29 3fjs n ASN 98 CO 0.00 0.00 0.00 0.28 -2.62 0.00 0.00 177.26 174.92 3fjs s THR 99 N 0.52 0.12 -0.02 3.41 -1.32 -0.35 -4.22 115.64 113.79 3fjs s THR 99 Ca 0.73 -0.98 0.04 0.00 -1.21 0.00 0.00 61.69 60.27 3fjs s THR 99 Cb -0.62 -1.07 -0.01 0.00 -1.51 0.00 0.00 72.50 69.29 3fjs s THR 99 CO 0.42 -0.54 -0.13 -0.94 -2.21 0.00 0.00 174.62 171.21 3fjs s SER 100 N -2.38 1.64 -0.02 8.08 1.04 -1.21 -0.53 113.70 120.32 3fjs s SER 100 Ca -0.01 -0.26 0.06 0.00 0.48 0.00 0.00 55.95 56.22 3fjs s SER 100 Cb 0.01 -0.28 -0.01 0.00 0.10 0.00 0.00 66.02 65.84 3fjs s SER 100 CO -0.07 0.15 -0.18 -0.76 0.98 0.00 0.00 173.24 173.36 3fjs s LEU 101 N -0.16 2.02 -0.31 2.42 1.43 -1.26 -1.13 118.68 121.69 3fjs s LEU 101 Ca 0.02 -0.34 -0.14 0.00 -1.03 0.00 0.00 54.13 52.65 3fjs s LEU 101 Cb -0.07 -0.96 -0.03 0.00 0.03 0.00 0.00 46.19 45.17 3fjs s LEU 101 CO 0.00 0.22 0.30 -0.22 0.23 0.00 0.00 176.35 176.88 3fjs s LEU 102 N -0.38 4.27 -0.21 1.79 2.96 0.50 -4.20 118.68 123.41 3fjs s LEU 102 Ca 0.06 -0.11 -0.02 0.00 -0.22 0.00 0.00 54.13 53.84 3fjs s LEU 102 Cb -0.08 -2.27 0.00 0.00 0.50 0.00 0.00 46.19 44.35 3fjs s LEU 102 CO -0.00 -0.22 -0.09 -0.69 -1.32 0.00 0.00 176.35 174.03 3fjs s VAL 103 N 1.91 2.97 -0.18 1.68 1.01 -1.26 -0.60 120.40 125.93 3fjs s VAL 103 Ca 0.10 -0.64 -0.02 0.00 0.00 0.00 0.00 61.98 61.42 3fjs s VAL 103 Cb -0.16 -2.33 -0.01 0.00 0.00 0.00 0.00 36.38 33.88 3fjs s VAL 103 CO 0.11 0.45 -0.10 -0.89 0.00 0.00 0.00 175.10 174.67 3fjs s THR 104 N 1.42 3.03 -0.13 3.92 2.01 -0.02 -4.31 115.64 121.56 3fjs s THR 104 Ca 0.05 -0.63 0.01 0.00 0.31 0.00 0.00 61.69 61.44 3fjs s THR 104 Cb -0.14 -2.33 0.02 0.00 0.01 0.00 0.00 72.50 70.06 3fjs s THR 104 CO -0.06 0.48 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.51 3fjs s VAL 105 N 1.08 1.50 0.05 3.82 1.01 0.01 -0.82 120.40 127.04 3fjs s VAL 105 Ca 0.00 -0.61 -0.29 0.00 0.00 0.00 0.00 61.98 61.08 3fjs s VAL 105 Cb -0.15 -1.40 -0.04 0.00 0.00 0.00 0.00 36.38 34.80 3fjs s VAL 105 CO -0.02 0.44 0.95 -0.69 0.00 0.00 0.00 175.10 175.78 3fjs s VAL 106 N 1.30 4.71 -0.14 2.92 1.01 -0.50 -1.33 120.40 128.36 3fjs s VAL 106 Ca 0.00 2.02 -0.04 0.00 0.00 0.00 0.00 61.98 63.96 3fjs s VAL 106 Cb -0.14 -4.30 -0.03 0.00 0.00 0.00 0.00 36.38 31.91 3fjs s VAL 106 CO -0.07 0.24 0.00 -0.76 0.00 0.00 0.00 175.10 174.52 3fjs s LEU 107 N 0.51 3.52 0.00 3.92 1.43 -0.33 -3.74 118.68 123.99 3fjs s LEU 107 Ca 0.49 0.01 0.10 0.00 -1.03 0.00 0.00 54.13 53.70 3fjs s LEU 107 Cb -0.22 -1.85 0.08 0.00 0.03 0.00 0.00 46.19 44.24 3fjs s LEU 107 CO 0.28 0.23 0.83 1.33 0.23 0.00 0.00 176.35 179.25