#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fjs n HIS 5 N 0.00 1.16 -2.39 0.54 8.25 -1.26 -4.96 115.22 116.56 3fjs n HIS 5 Ca 0.00 0.40 -0.40 0.00 -0.26 0.00 0.00 57.72 57.46 3fjs n HIS 5 Cb 0.00 -2.11 -0.04 0.00 1.12 0.00 0.00 29.99 28.96 3fjs n HIS 5 CO 0.00 0.00 0.00 -0.51 0.64 0.00 0.00 176.34 176.47 3fjs s LEU 6 N -4.93 4.52 0.46 2.41 1.43 0.05 -5.00 118.68 117.62 3fjs s LEU 6 Ca 0.74 2.36 0.08 0.00 -1.03 0.00 0.00 54.13 56.28 3fjs s LEU 6 Cb -0.31 -3.63 0.02 0.00 0.03 0.00 0.00 46.19 42.30 3fjs s LEU 6 CO 0.50 -0.25 0.55 -0.44 0.23 0.00 0.00 176.35 176.94 3fjs s SER 7 N -0.69 5.26 0.17 2.29 0.01 -1.26 -4.78 113.70 114.70 3fjs s SER 7 Ca 0.46 -0.69 -0.34 0.00 1.31 0.00 0.00 55.95 56.70 3fjs s SER 7 Cb -0.34 -0.32 -0.14 0.00 0.21 0.00 0.00 66.02 65.43 3fjs s SER 7 CO 0.43 -0.89 1.56 -0.24 0.41 0.00 0.00 173.24 174.51 3fjs n SER 8 N -1.84 3.08 0.00 2.44 2.88 -1.26 -1.61 113.62 117.31 3fjs n SER 8 Ca 0.07 1.09 0.00 0.00 -1.33 0.00 0.00 58.87 58.70 3fjs n SER 8 Cb 0.61 -1.43 0.00 0.00 -0.75 0.00 0.00 64.21 62.64 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 3.27 0.87 3.95 0.46 0.00 -1.26 -5.05 105.19 107.44 3fjs n GLY 9 Ca 0.16 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.42 3.46 -0.01 1.61 2.02 -0.63 -5.11 118.70 119.62 3fjs s GLU 10 Ca 0.00 -0.57 0.07 0.00 0.02 0.00 0.00 54.97 54.49 3fjs s GLU 10 Cb 0.00 -2.86 -0.02 0.00 0.10 0.00 0.00 34.13 31.35 3fjs s GLU 10 CO 0.00 0.40 -0.22 0.08 0.02 0.00 0.00 175.26 175.54 3fjs s VAL 11 N -1.96 1.76 0.03 2.63 1.01 -1.26 -4.86 120.40 117.75 3fjs s VAL 11 Ca 0.36 -0.98 0.07 0.00 0.00 0.00 0.00 61.98 61.43 3fjs s VAL 11 Cb -0.10 -1.47 -0.02 0.00 0.00 0.00 0.00 36.38 34.79 3fjs s VAL 11 CO 0.30 0.48 -0.19 0.00 0.00 0.00 0.00 175.10 175.69 3fjs s ALA 12 N -0.54 1.62 -0.09 5.51 0.00 -1.26 -5.05 121.76 121.94 3fjs s ALA 12 Ca 0.09 -0.96 -0.24 0.00 0.00 0.00 0.00 51.96 50.85 3fjs s ALA 12 Cb -0.09 -0.33 -0.03 0.00 0.00 0.00 0.00 23.12 22.67 3fjs s ALA 12 CO -0.01 0.36 0.73 0.45 0.00 0.00 0.00 175.76 177.30 3fjs s SER 13 N -0.99 6.97 -0.29 0.00 0.15 -1.26 -4.95 113.70 113.34 3fjs s SER 13 Ca 0.06 1.18 0.10 0.00 0.70 0.00 0.00 55.95 57.99 3fjs s SER 13 Cb -0.08 -2.42 0.53 0.00 -1.71 0.00 0.00 66.02 62.34 3fjs s SER 13 CO 0.01 -0.18 1.50 1.33 1.20 0.00 0.00 173.24 177.10 3fjs n VAL 14 N 4.02 2.57 -1.13 4.45 0.24 -1.26 -5.03 118.33 122.19 3fjs n VAL 14 Ca 0.00 -2.50 -0.33 0.00 -2.04 0.00 0.00 64.34 59.47 3fjs n VAL 14 Cb 0.51 -0.32 0.12 0.00 -1.47 0.00 0.00 33.84 32.68 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 -3.18 3.12 0.25 1.34 1.43 -1.26 -4.91 118.68 115.47 3fjs s LEU 15 Ca 0.45 2.28 -0.31 0.00 -1.03 0.00 0.00 54.13 55.52 3fjs s LEU 15 Cb 0.40 -4.58 -0.13 0.00 0.03 0.00 0.00 46.19 41.91 3fjs s LEU 15 CO 0.03 -2.59 1.39 -2.65 0.23 0.00 0.00 176.35 172.75 3fjs n PRO 16 N -3.35 2.02 0.15 1.29 -0.02 -1.26 -4.90 135.00 128.92 3fjs n PRO 16 Ca 0.13 0.72 0.00 0.00 -2.02 0.00 0.00 63.50 62.33 3fjs n PRO 16 Cb 0.51 -2.36 0.22 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 4.05 0.00 0.00 2.45 3.38 -1.93 -3.49 115.31 119.77 3fjs h LEU 17 Ca -0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.52 3fjs h LEU 17 Cb 1.28 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.03 3fjs h LEU 17 CO 0.74 0.55 0.00 0.61 0.09 0.00 0.00 178.44 180.44 3fjs n GLY 18 N 0.17 3.70 0.31 0.83 0.00 -1.26 -2.27 105.19 106.68 3fjs n GLY 18 Ca -0.01 -0.01 0.20 0.00 0.00 0.00 0.00 46.02 46.20 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 -1.47 116.57 116.76 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 0.01 -0.05 1.04 -2.00 0.00 0.00 179.45 178.45 3fjs n GLN 20 N -3.18 0.93 0.11 0.07 3.00 -0.96 -4.44 117.38 112.90 3fjs n GLN 20 Ca -0.02 -0.28 -0.12 0.00 -0.01 0.00 0.00 57.00 56.56 3fjs n GLN 20 Cb 0.15 -1.49 -0.06 0.00 0.00 0.00 0.00 30.24 28.84 3fjs n GLN 20 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.06 178.31 3fjs h LEU 21 N 0.69 -0.68 0.00 1.08 6.46 -1.37 -2.46 115.31 119.03 3fjs h LEU 21 Ca 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 57.88 57.84 3fjs h LEU 21 Cb 0.28 0.26 0.00 0.00 -0.73 0.00 0.00 40.66 40.47 3fjs h LEU 21 CO 0.00 -0.33 0.00 0.35 -0.62 0.00 0.00 178.44 177.84 3fjs n THR 22 N -5.36 0.84 0.93 1.05 -2.24 -1.26 -1.57 114.28 106.67 3fjs n THR 22 Ca -0.06 0.21 0.11 0.00 -2.27 0.00 0.00 64.05 62.03 3fjs n THR 22 Cb 0.27 -0.98 0.04 0.00 -2.10 0.00 0.00 70.33 67.56 3fjs n THR 22 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3fjs n GLN 23 N -1.38 1.70 -3.84 -0.78 6.02 -0.95 -4.94 117.38 113.20 3fjs n GLN 23 Ca 0.05 -1.37 -0.36 0.00 -0.01 0.00 0.00 57.00 55.31 3fjs n GLN 23 Cb 0.13 -1.43 -0.13 0.00 1.02 0.00 0.00 30.24 29.83 3fjs n GLN 23 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 177.06 177.04 3fjs s THR 24 N -2.12 3.69 0.68 5.09 2.01 -0.61 -5.10 115.64 119.29 3fjs s THR 24 Ca 0.21 -0.51 -0.11 0.00 0.31 0.00 0.00 61.69 61.59 3fjs s THR 24 Cb 0.18 -2.76 0.00 0.00 0.01 0.00 0.00 72.50 69.93 3fjs s THR 24 CO 0.41 0.30 1.06 -2.16 -0.69 0.00 0.00 174.62 173.54 3fjs s PRO 25 N 1.50 3.04 0.45 4.92 0.04 -1.26 -4.80 135.00 138.88 3fjs s PRO 25 Ca 0.05 0.92 -0.25 0.00 0.04 0.00 0.00 61.00 61.75 3fjs s PRO 25 Cb -0.15 -2.00 -0.08 0.00 0.04 0.00 0.00 34.50 32.30 3fjs s PRO 25 CO -0.00 -1.02 1.41 -1.12 0.04 0.00 0.00 177.00 176.31 3fjs s SER 26 N -3.86 5.90 0.02 6.66 0.01 -1.26 -4.78 113.70 116.39 3fjs s SER 26 Ca 0.58 2.89 -0.19 0.00 1.31 0.00 0.00 55.95 60.54 3fjs s SER 26 Cb -0.14 -2.65 0.04 0.00 0.21 0.00 0.00 66.02 63.48 3fjs s SER 26 CO 0.55 -1.16 0.42 0.00 0.41 0.00 0.00 173.24 173.46 3fjs s ALA 27 N -1.21 -1.04 0.04 1.44 0.00 -0.41 -4.98 121.76 115.60 3fjs s ALA 27 Ca 0.61 0.44 -0.27 0.00 0.00 0.00 0.00 51.96 52.74 3fjs s ALA 27 Cb -0.43 0.23 -0.05 0.00 0.00 0.00 0.00 23.12 22.88 3fjs s ALA 27 CO 0.55 -0.40 0.84 0.00 0.00 0.00 0.00 175.76 176.76 3fjs s ALA 28 N -2.02 3.30 -0.02 0.00 0.00 -1.26 -0.43 121.76 121.32 3fjs s ALA 28 Ca -0.08 0.38 -0.21 0.00 0.00 0.00 0.00 51.96 52.06 3fjs s ALA 28 Cb -0.02 -3.12 -0.30 0.00 0.00 0.00 0.00 23.12 19.68 3fjs s ALA 28 CO 0.01 -0.03 0.96 -0.07 0.00 0.00 0.00 175.76 176.63 3fjs h LEU 29 N 5.95 0.54 -7.00 0.00 3.38 -1.08 -3.45 115.31 113.64 3fjs h LEU 29 Ca -0.43 -0.91 -0.01 0.00 0.09 0.00 0.00 57.88 56.63 3fjs h LEU 29 Cb 1.21 -0.17 -0.13 0.00 0.09 0.00 0.00 40.66 41.65 3fjs h LEU 29 CO 0.72 1.40 0.25 0.72 0.09 0.00 0.00 178.44 181.61 3fjs s PHE 30 N -2.63 -0.53 -0.08 1.13 -0.12 -0.97 -0.77 117.98 114.02 3fjs s PHE 30 Ca -0.13 0.42 -0.02 0.00 -0.05 0.00 0.00 56.93 57.15 3fjs s PHE 30 Cb 0.02 0.54 0.04 0.00 -0.63 0.00 0.00 43.02 42.98 3fjs s PHE 30 CO 0.84 -0.78 0.05 0.21 -0.05 0.00 0.00 175.22 175.50 3fjs s LYS 31 N -3.32 0.14 0.34 1.99 2.47 -1.26 -1.19 119.74 118.91 3fjs s LYS 31 Ca -0.00 0.20 0.03 0.00 -1.56 0.00 0.00 55.97 54.65 3fjs s LYS 31 Cb -0.01 -0.91 -0.04 0.00 -1.46 0.00 0.00 37.83 35.41 3fjs s LYS 31 CO -0.09 -0.39 0.14 -1.83 0.16 0.00 0.00 175.35 173.33 3fjs s GLU 32 N 2.10 1.71 0.26 4.03 -1.05 -0.01 -5.02 118.70 120.72 3fjs s GLU 32 Ca 0.04 -2.00 -0.02 0.00 -0.15 0.00 0.00 54.97 52.85 3fjs s GLU 32 Cb -0.13 -0.37 0.54 0.00 -0.44 0.00 0.00 34.13 33.74 3fjs s GLU 32 CO -0.05 -0.42 1.70 1.25 0.95 0.00 0.00 175.26 178.69 3fjs h HIS 33 N 2.06 0.48 -0.15 4.83 -0.00 -2.01 -2.98 115.15 117.39 3fjs h HIS 33 Ca -0.35 0.04 0.00 0.00 -0.00 0.00 0.00 60.37 60.06 3fjs h HIS 33 Cb 1.26 -0.09 0.00 0.00 -0.00 0.00 0.00 27.41 28.58 3fjs h HIS 33 CO 1.12 -0.02 0.00 0.54 -0.00 0.00 0.00 177.93 179.57 3fjs n ARG 34 N -5.06 1.51 -3.63 5.26 1.74 -1.26 -4.74 116.66 110.47 3fjs n ARG 34 Ca 0.17 -1.59 -0.13 0.00 -0.77 0.00 0.00 57.85 55.53 3fjs n ARG 34 Cb 0.50 -1.29 -0.07 0.00 -1.02 0.00 0.00 32.46 30.59 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 -1.10 -0.76 -0.05 0.55 2.96 -1.13 -1.46 118.68 117.69 3fjs s LEU 35 Ca 0.20 1.44 0.02 0.00 -0.22 0.00 0.00 54.13 55.57 3fjs s LEU 35 Cb 0.13 2.44 0.01 0.00 0.50 0.00 0.00 46.19 49.26 3fjs s LEU 35 CO 0.18 -0.24 -0.11 -0.70 -1.32 0.00 0.00 176.35 174.16 3fjs s GLU 36 N 0.54 1.35 0.20 1.98 2.12 -0.56 -0.83 118.70 123.50 3fjs s GLU 36 Ca -0.01 -0.36 0.09 0.00 0.36 0.00 0.00 54.97 55.05 3fjs s GLU 36 Cb -0.05 -1.18 -0.04 0.00 0.26 0.00 0.00 34.13 33.12 3fjs s GLU 36 CO -0.02 0.07 -0.18 0.08 -0.54 0.00 0.00 175.26 174.67 3fjs s VAL 37 N 0.47 1.95 0.16 3.70 1.01 -0.34 -0.44 120.40 126.91 3fjs s VAL 37 Ca -0.09 -2.09 0.03 0.00 0.00 0.00 0.00 61.98 59.82 3fjs s VAL 37 Cb -0.13 -2.00 -0.01 0.00 0.00 0.00 0.00 36.38 34.24 3fjs s VAL 37 CO 0.02 -0.40 0.10 -1.14 0.00 0.00 0.00 175.10 173.69 3fjs n ARG 39 N -0.06 0.37 -3.31 2.72 0.63 0.43 -0.34 116.66 117.10 3fjs n ARG 39 Ca -0.10 -1.48 0.03 0.00 -0.92 0.00 0.00 57.85 55.38 3fjs n ARG 39 Cb 0.58 1.08 -0.04 0.00 0.45 0.00 0.00 32.46 34.54 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 -2.47 -0.38 -0.20 5.15 1.01 -1.26 -1.29 120.40 120.96 3fjs s VAL 41 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.13 3fjs s VAL 41 Cb 0.01 -1.00 0.02 0.00 0.00 0.00 0.00 36.38 35.41 3fjs s VAL 41 CO 0.10 0.00 -0.16 -0.76 0.00 0.00 0.00 175.10 174.29 3fjs s LEU 42 N 2.43 2.48 0.66 3.92 1.43 0.00 -4.62 118.68 124.99 3fjs s LEU 42 Ca -0.01 -0.72 -0.15 0.00 -1.03 0.00 0.00 54.13 52.22 3fjs s LEU 42 Cb -0.05 -1.54 0.00 0.00 0.03 0.00 0.00 46.19 44.63 3fjs s LEU 42 CO -0.16 -0.04 1.13 -2.16 0.23 0.00 0.00 176.35 175.35 3fjs s PRO 43 N 1.30 2.72 0.06 1.29 0.04 -1.26 -1.38 135.00 137.77 3fjs s PRO 43 Ca 0.03 1.47 -0.37 0.00 0.04 0.00 0.00 61.00 62.17 3fjs s PRO 43 Cb -0.14 -1.93 -0.17 0.00 0.04 0.00 0.00 34.50 32.29 3fjs s PRO 43 CO -0.10 -1.33 1.30 0.00 0.04 0.00 0.00 177.00 176.92 3fjs n ALA 44 N -2.39 -1.41 0.00 8.56 0.00 -1.24 -1.76 120.51 122.27 3fjs n ALA 44 Ca 0.11 0.53 0.00 0.00 0.00 0.00 0.00 53.44 54.08 3fjs n ALA 44 Cb 0.52 -2.03 0.00 0.00 0.00 0.00 0.00 19.45 17.94 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 2.39 1.78 3.75 0.00 0.00 0.78 -4.92 105.19 108.96 3fjs n GLY 45 Ca 0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.80 3fjs n GLY 45 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3fjs s LYS 46 N -0.48 4.25 -0.00 1.61 2.47 -0.72 -4.63 119.74 122.23 3fjs s LYS 46 Ca 0.00 2.35 0.08 0.00 -1.56 0.00 0.00 55.97 56.84 3fjs s LYS 46 Cb 0.00 -3.09 -0.02 0.00 -1.46 0.00 0.00 37.83 33.26 3fjs s LYS 46 CO 0.00 -0.44 -0.26 -0.65 0.16 0.00 0.00 175.35 174.16 3fjs s GLN 47 N -0.56 2.03 -0.15 4.03 -0.21 -1.26 -1.00 119.66 122.54 3fjs s GLN 47 Ca 0.59 -0.98 0.01 0.00 0.02 0.00 0.00 55.36 55.00 3fjs s GLN 47 Cb -0.43 -2.02 0.00 0.00 1.00 0.00 0.00 33.01 31.56 3fjs s GLN 47 CO 0.45 0.55 -0.17 0.08 -2.12 0.00 0.00 175.29 174.08 3fjs s VAL 48 N -0.66 2.47 1.05 1.09 1.01 0.26 -4.99 120.40 120.64 3fjs s VAL 48 Ca 0.10 -0.84 -0.13 0.00 0.00 0.00 0.00 61.98 61.12 3fjs s VAL 48 Cb -0.10 -2.03 0.22 0.00 0.00 0.00 0.00 36.38 34.47 3fjs s VAL 48 CO -0.00 0.52 1.07 -0.83 0.00 0.00 0.00 175.10 175.87 3fjs s GLY 49 N 0.83 1.56 0.10 4.51 0.00 -1.26 -1.36 107.32 111.70 3fjs s GLY 49 Ca -0.06 -0.30 -0.31 0.00 0.00 0.00 0.00 44.72 44.06 3fjs s GLY 49 CO -0.01 0.35 1.86 -1.26 0.00 0.00 0.00 173.10 174.05 3fjs n SER 50 N -4.41 4.03 -3.64 1.64 2.88 -1.26 -4.54 113.62 108.32 3fjs n SER 50 Ca 0.04 0.97 -0.07 0.00 -1.33 0.00 0.00 58.87 58.48 3fjs n SER 50 Cb 0.56 -1.53 -0.01 0.00 -0.75 0.00 0.00 64.21 62.48 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 3.09 -0.11 0.08 0.66 -3.43 -0.51 -4.92 115.29 110.15 3fjs s HIS 51 Ca 0.84 -0.40 -0.08 0.00 -0.80 0.00 0.00 55.06 54.62 3fjs s HIS 51 Cb -0.48 0.73 -0.01 0.00 -1.43 0.00 0.00 32.58 31.39 3fjs s HIS 51 CO 0.39 -1.32 0.17 -1.12 -2.00 0.00 0.00 174.74 170.86 3fjs s SER 52 N -2.96 0.15 0.25 7.38 0.01 -1.26 -1.08 113.70 116.19 3fjs s SER 52 Ca 0.12 -0.65 0.11 0.00 1.31 0.00 0.00 55.95 56.84 3fjs s SER 52 Cb -0.06 0.32 -0.05 0.00 0.21 0.00 0.00 66.02 66.44 3fjs s SER 52 CO 0.08 -0.69 -0.19 0.68 0.41 0.00 0.00 173.24 173.53 3fjs s VAL 53 N -3.70 2.28 0.19 3.43 -7.23 -1.26 -5.00 120.40 109.11 3fjs s VAL 53 Ca 0.04 -2.30 0.18 0.00 -1.81 0.00 0.00 61.98 58.09 3fjs s VAL 53 Cb 0.04 -2.20 0.12 0.00 0.56 0.00 0.00 36.38 34.90 3fjs s VAL 53 CO -0.10 -0.40 1.73 0.00 -0.31 0.00 0.00 175.10 176.02 3fjs h ALA 54 N 2.49 1.01 -1.68 1.32 0.00 -1.95 0.23 119.26 120.69 3fjs h ALA 54 Ca -0.40 -0.36 -0.48 0.00 0.00 0.00 0.00 54.91 53.67 3fjs h ALA 54 Cb 1.24 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.95 3fjs h ALA 54 CO 0.58 0.49 -0.39 0.20 0.00 0.00 0.00 179.25 180.14 3fjs s GLY 55 N -4.36 1.90 0.83 0.00 0.00 -1.25 -4.03 107.32 100.41 3fjs s GLY 55 Ca -0.00 -1.71 -0.11 0.00 0.00 0.00 0.00 44.72 42.90 3fjs s GLY 55 CO 0.69 -1.58 1.09 2.56 0.00 0.00 0.00 173.10 175.86 3fjs s PRO 56 N -4.11 1.84 0.18 2.90 0.04 -1.26 -4.17 135.00 130.42 3fjs s PRO 56 Ca 0.46 0.84 -0.15 0.00 0.04 0.00 0.00 61.00 62.18 3fjs s PRO 56 Cb -0.06 -1.87 0.02 0.00 0.04 0.00 0.00 34.50 32.63 3fjs s PRO 56 CO 0.28 -1.84 0.45 -1.54 0.04 0.00 0.00 177.00 174.39 3fjs s SER 57 N -3.60 -0.18 0.03 6.66 1.04 0.06 -1.15 113.70 116.56 3fjs s SER 57 Ca 0.62 -0.56 0.04 0.00 0.48 0.00 0.00 55.95 56.52 3fjs s SER 57 Cb -0.16 0.53 -0.02 0.00 0.10 0.00 0.00 66.02 66.47 3fjs s SER 57 CO 0.56 -0.99 -0.12 0.42 0.98 0.00 0.00 173.24 174.08 3fjs s THR 58 N -3.89 0.95 -0.15 2.02 -4.23 -0.21 -0.86 115.64 109.27 3fjs s THR 58 Ca 0.10 -0.89 0.00 0.00 -1.18 0.00 0.00 61.69 59.73 3fjs s THR 58 Cb 0.00 -0.87 0.03 0.00 1.34 0.00 0.00 72.50 73.00 3fjs s THR 58 CO -0.03 -0.01 -0.10 -0.63 -0.54 0.00 0.00 174.62 173.31 3fjs s ILE 59 N -0.80 1.37 -0.15 2.99 1.01 -0.22 -1.50 121.20 123.90 3fjs s ILE 59 Ca 0.00 -0.63 -0.02 0.00 0.00 0.00 0.00 60.65 60.00 3fjs s ILE 59 Cb -0.07 -1.39 -0.02 0.00 0.01 0.00 0.00 42.46 40.99 3fjs s ILE 59 CO 0.01 0.31 -0.07 -1.58 0.00 0.00 0.00 174.94 173.61 3fjs s GLN 60 N 1.55 3.53 -0.43 2.79 0.74 -0.06 -0.17 119.66 127.62 3fjs s GLN 60 Ca 0.03 -0.59 -0.25 0.00 0.05 0.00 0.00 55.36 54.60 3fjs s GLN 60 Cb -0.14 -2.81 0.02 0.00 1.10 0.00 0.00 33.01 31.18 3fjs s GLN 60 CO -0.09 0.19 0.87 0.00 -0.55 0.00 0.00 175.29 175.71 3fjs h LEU 62 N 10.24 0.00 -7.00 0.00 3.38 -1.39 0.11 115.31 120.64 3fjs h LEU 62 Ca -0.24 0.00 0.12 0.00 0.09 0.00 0.00 57.88 57.85 3fjs h LEU 62 Cb 1.08 0.00 -0.16 0.00 0.09 0.00 0.00 40.66 41.67 3fjs h LEU 62 CO 0.98 0.78 0.54 -1.83 0.09 0.00 0.00 178.44 179.00 3fjs s GLU 63 N -2.80 0.74 2.60 1.13 -1.05 -1.23 -4.53 118.70 113.56 3fjs s GLU 63 Ca -0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 54.97 54.58 3fjs s GLU 63 Cb 0.09 0.34 0.00 0.00 -0.44 0.00 0.00 34.13 34.12 3fjs s GLU 63 CO 0.80 -0.32 0.00 0.41 0.95 0.00 0.00 175.26 177.10 3fjs n GLY 64 N -0.15 -0.61 2.84 -3.83 0.00 -1.26 -3.41 105.19 98.78 3fjs n GLY 64 Ca -0.08 -1.12 -0.14 0.00 0.00 0.00 0.00 46.02 44.68 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 0.04 0.01 1.61 2.02 -1.26 -3.41 118.70 117.70 3fjs s GLU 65 Ca 0.00 0.05 0.00 0.00 0.02 0.00 0.00 54.97 55.05 3fjs s GLU 65 Cb 0.00 -0.14 -0.01 0.00 0.10 0.00 0.00 34.13 34.08 3fjs s GLU 65 CO 0.00 -0.06 -0.01 0.54 0.02 0.00 0.00 175.26 175.75 3fjs s VAL 66 N 0.41 0.06 -0.20 2.63 0.11 -1.00 -0.50 120.40 121.91 3fjs s VAL 66 Ca -0.04 -0.24 -0.06 0.00 -2.93 0.00 0.00 61.98 58.72 3fjs s VAL 66 Cb -0.05 -0.10 -0.03 0.00 -1.53 0.00 0.00 36.38 34.67 3fjs s VAL 66 CO -0.01 -0.11 0.03 -0.70 -3.33 0.00 0.00 175.10 170.97 3fjs s GLU 67 N -0.37 3.73 -0.24 1.54 2.12 0.57 -0.54 118.70 125.52 3fjs s GLU 67 Ca -0.04 -0.46 -0.01 0.00 0.36 0.00 0.00 54.97 54.82 3fjs s GLU 67 Cb -0.03 -3.14 0.03 0.00 0.26 0.00 0.00 34.13 31.25 3fjs s GLU 67 CO -0.00 0.08 -0.08 0.42 -0.54 0.00 0.00 175.26 175.14 3fjs s ILE 68 N 0.87 2.77 0.07 -3.70 1.01 0.39 -0.57 121.20 122.04 3fjs s ILE 68 Ca 0.02 -1.03 -0.28 0.00 0.00 0.00 0.00 60.65 59.37 3fjs s ILE 68 Cb -0.14 -2.39 -0.05 0.00 0.01 0.00 0.00 42.46 39.89 3fjs s ILE 68 CO 0.02 0.23 0.87 -0.83 0.00 0.00 0.00 174.94 175.23 3fjs s GLY 69 N 1.32 2.89 0.20 6.18 0.00 -0.26 -0.41 107.32 117.24 3fjs s GLY 69 Ca 0.00 0.43 0.01 0.00 0.00 0.00 0.00 44.72 45.17 3fjs s GLY 69 CO -0.05 1.31 0.04 -1.34 0.00 0.00 0.00 173.10 173.06 3fjs s VAL 70 N 0.08 0.57 -0.17 1.40 -7.23 0.65 -1.88 120.40 113.83 3fjs s VAL 70 Ca 0.43 -1.98 -0.31 0.00 -1.81 0.00 0.00 61.98 58.31 3fjs s VAL 70 Cb -0.22 -2.29 -0.08 0.00 0.56 0.00 0.00 36.38 34.35 3fjs s VAL 70 CO 0.26 -0.31 2.11 0.47 -0.31 0.00 0.00 175.10 177.32 3fjs n ASP 71 N -0.30 3.27 0.00 4.85 8.00 -1.26 -1.43 116.55 129.68 3fjs n ASP 71 Ca -0.04 0.51 0.00 0.00 0.71 0.00 0.00 54.79 55.97 3fjs n ASP 71 Cb 0.64 -1.46 0.00 0.00 -0.02 0.00 0.00 41.12 40.28 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 5.43 0.81 3.50 0.44 0.00 -1.26 -5.03 105.19 109.09 3fjs n GLY 72 Ca 0.29 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.21 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 -3.18 -1.69 -0.30 4.61 0.00 -0.51 -5.12 121.76 115.57 3fjs s ALA 73 Ca 0.00 0.67 0.03 0.00 0.00 0.00 0.00 51.96 52.67 3fjs s ALA 73 Cb 0.00 0.65 0.08 0.00 0.00 0.00 0.00 23.12 23.85 3fjs s ALA 73 CO 0.00 -0.76 -0.03 -0.65 0.00 0.00 0.00 175.76 174.32 3fjs s GLN 74 N -3.43 1.85 -0.19 0.00 -1.52 -1.26 -0.25 119.66 114.86 3fjs s GLN 74 Ca 0.04 -1.60 -0.19 0.00 -1.95 0.00 0.00 55.36 51.66 3fjs s GLN 74 Cb -0.01 -3.04 -0.03 0.00 -0.22 0.00 0.00 33.01 29.71 3fjs s GLN 74 CO -0.09 -0.75 0.54 1.03 -0.25 0.00 0.00 175.29 175.76 3fjs s ARG 75 N 1.01 4.21 -0.43 2.91 1.81 0.45 -4.91 118.95 124.01 3fjs s ARG 75 Ca 0.01 0.47 -0.17 0.00 -1.72 0.00 0.00 55.73 54.32 3fjs s ARG 75 Cb -0.19 -3.55 0.03 0.00 -0.45 0.00 0.00 34.95 30.78 3fjs s ARG 75 CO -0.07 -0.13 0.43 0.50 -0.68 0.00 0.00 175.30 175.35 3fjs s ARG 76 N 1.58 3.06 -0.05 3.54 6.06 -1.26 -0.46 118.95 131.42 3fjs s ARG 76 Ca 0.25 -0.88 -0.12 0.00 -2.50 0.00 0.00 55.73 52.48 3fjs s ARG 76 Cb -0.16 -4.00 -0.05 0.00 0.06 0.00 0.00 34.95 30.80 3fjs s ARG 76 CO 0.10 -0.89 0.32 -0.51 -2.50 0.00 0.00 175.30 171.81 3fjs s LEU 77 N 2.06 4.43 0.49 -0.88 1.43 0.30 -4.98 118.68 121.51 3fjs s LEU 77 Ca 0.10 0.77 0.05 0.00 -1.03 0.00 0.00 54.13 54.03 3fjs s LEU 77 Cb -0.18 -2.41 -0.01 0.00 0.03 0.00 0.00 46.19 43.62 3fjs s LEU 77 CO 0.12 0.33 0.23 -1.00 0.23 0.00 0.00 176.35 176.26 3fjs s HIS 78 N -0.94 2.06 0.24 0.29 3.76 -1.26 -2.37 115.29 117.07 3fjs s HIS 78 Ca 0.20 -0.77 -0.31 0.00 -0.15 0.00 0.00 55.06 54.04 3fjs s HIS 78 Cb -0.15 -1.87 -0.14 0.00 1.11 0.00 0.00 32.58 31.54 3fjs s HIS 78 CO 0.10 -0.07 1.36 0.94 -0.85 0.00 0.00 174.74 176.22 3fjs n GLN 79 N -1.45 1.91 -0.11 1.40 7.27 -1.22 -1.46 117.38 123.73 3fjs n GLN 79 Ca -0.05 0.68 0.00 0.00 0.07 0.00 0.00 57.00 57.70 3fjs n GLN 79 Cb 0.65 -2.31 0.00 0.00 2.41 0.00 0.00 30.24 30.99 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 2.05 1.58 3.73 1.69 0.00 0.38 -5.02 105.19 109.61 3fjs n GLY 80 Ca 0.12 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 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 -3.14 7.49 -0.20 1.61 1.01 -0.53 -4.86 116.67 118.05 3fjs s ASP 81 Ca 0.00 1.85 0.02 0.00 0.71 0.00 0.00 52.55 55.13 3fjs s ASP 81 Cb 0.00 -2.59 0.03 0.00 1.01 0.00 0.00 42.92 41.37 3fjs s ASP 81 CO 0.00 -0.06 -0.17 -0.22 0.21 0.00 0.00 175.17 174.93 3fjs s LEU 82 N -0.19 2.47 -0.18 1.23 1.98 -1.26 -0.91 118.68 121.82 3fjs s LEU 82 Ca 0.47 -0.85 -0.08 0.00 -2.89 0.00 0.00 54.13 50.78 3fjs s LEU 82 Cb -0.24 -1.49 -0.04 0.00 0.66 0.00 0.00 46.19 45.08 3fjs s LEU 82 CO 0.31 -0.05 0.08 -0.22 -1.89 0.00 0.00 176.35 174.57 3fjs s LEU 83 N 1.25 3.95 -0.21 -0.68 2.96 0.77 -4.96 118.68 121.75 3fjs s LEU 83 Ca 0.01 0.16 -0.11 0.00 -0.22 0.00 0.00 54.13 53.97 3fjs s LEU 83 Cb -0.15 -2.00 -0.05 0.00 0.50 0.00 0.00 46.19 44.50 3fjs s LEU 83 CO -0.11 0.21 0.18 -0.47 -1.32 0.00 0.00 176.35 174.84 3fjs s TYR 84 N 0.17 3.38 -0.16 5.38 5.04 -1.26 -1.05 117.35 128.85 3fjs s TYR 84 Ca 0.06 0.35 0.01 0.00 -2.44 0.00 0.00 57.07 55.05 3fjs s TYR 84 Cb -0.12 -2.24 0.01 0.00 0.35 0.00 0.00 41.96 39.96 3fjs s TYR 84 CO 0.00 0.19 -0.20 -0.51 -1.34 0.00 0.00 175.55 173.70 3fjs s LEU 85 N 0.65 2.19 0.87 6.97 1.43 -0.04 -5.02 118.68 125.73 3fjs s LEU 85 Ca 0.10 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.49 3fjs s LEU 85 Cb -0.12 -1.48 0.11 0.00 0.03 0.00 0.00 46.19 44.73 3fjs s LEU 85 CO 0.01 0.05 1.09 -0.83 0.23 0.00 0.00 176.35 176.91 3fjs s GLY 86 N 1.00 1.64 0.15 -3.19 0.00 -1.26 -0.76 107.32 104.90 3fjs s GLY 86 Ca -0.02 0.08 -0.33 0.00 0.00 0.00 0.00 44.72 44.45 3fjs s GLY 86 CO -0.06 0.53 1.63 0.00 0.00 0.00 0.00 173.10 175.21 3fjs n ALA 87 N -3.83 1.58 -1.04 3.20 0.00 -1.26 -1.25 120.51 117.91 3fjs n ALA 87 Ca 0.08 0.42 -0.01 0.00 0.00 0.00 0.00 53.44 53.93 3fjs n ALA 87 Cb 0.54 -2.40 -0.01 0.00 0.00 0.00 0.00 19.45 17.59 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 3.61 0.40 3.64 0.00 0.00 0.80 -4.92 105.19 108.71 3fjs n GLY 88 Ca 0.17 -0.09 -0.43 0.00 0.00 0.00 0.00 46.02 45.67 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 -1.67 3.43 0.26 4.61 0.00 -0.38 -4.83 121.76 123.17 3fjs s ALA 89 Ca 0.00 0.30 -0.29 0.00 0.00 0.00 0.00 51.96 51.97 3fjs s ALA 89 Cb 0.00 -3.75 -0.09 0.00 0.00 0.00 0.00 23.12 19.28 3fjs s ALA 89 CO 0.00 -1.64 1.27 0.00 0.00 0.00 0.00 175.76 175.39 3fjs s ALA 90 N 4.31 3.50 0.02 0.00 0.00 -1.26 -4.59 121.76 123.73 3fjs s ALA 90 Ca 0.60 1.13 -0.24 0.00 0.00 0.00 0.00 51.96 53.45 3fjs s ALA 90 Cb -0.20 -3.45 0.05 0.00 0.00 0.00 0.00 23.12 19.52 3fjs s ALA 90 CO 0.22 -0.51 0.54 -3.38 0.00 0.00 0.00 175.76 172.63 3fjs s HIS 91 N -0.57 -0.45 0.22 0.00 -0.00 -0.24 -4.00 115.29 110.25 3fjs s HIS 91 Ca 0.52 0.59 0.08 0.00 -0.00 0.00 0.00 55.06 56.25 3fjs s HIS 91 Cb -0.37 0.34 -0.05 0.00 -0.00 0.00 0.00 32.58 32.50 3fjs s HIS 91 CO 0.44 -0.62 -0.12 0.16 -0.00 0.00 0.00 174.74 174.60 3fjs s ASP 92 N -1.75 2.64 -0.04 7.38 1.47 -0.79 -1.43 116.67 124.15 3fjs s ASP 92 Ca -0.07 -1.06 0.02 0.00 1.18 0.00 0.00 52.55 52.62 3fjs s ASP 92 Cb -0.01 -0.15 0.01 0.00 -0.34 0.00 0.00 42.92 42.43 3fjs s ASP 92 CO 0.01 -0.21 -0.09 -0.69 0.68 0.00 0.00 175.17 174.88 3fjs s VAL 93 N -2.97 0.80 -0.23 2.11 1.01 -0.46 -1.10 120.40 119.56 3fjs s VAL 93 Ca 0.24 -0.33 -0.03 0.00 0.00 0.00 0.00 61.98 61.87 3fjs s VAL 93 Cb 0.00 -0.75 0.07 0.00 0.00 0.00 0.00 36.38 35.71 3fjs s VAL 93 CO 0.08 0.27 0.06 0.20 0.00 0.00 0.00 175.10 175.71 3fjs s ASN 94 N 0.51 3.20 -0.12 3.32 0.01 0.27 -0.57 114.94 121.55 3fjs s ASN 94 Ca -0.09 -1.04 -0.29 0.00 -0.71 0.00 0.00 52.86 50.73 3fjs s ASN 94 Cb -0.12 -0.61 -0.04 0.00 0.41 0.00 0.00 41.25 40.89 3fjs s ASN 94 CO 0.01 -0.35 1.58 0.00 -1.51 0.00 0.00 177.10 176.84 3fjs s ALA 95 N 1.85 3.52 -0.12 0.60 0.00 -0.17 -0.31 121.76 127.13 3fjs s ALA 95 Ca 0.03 0.72 -0.27 0.00 0.00 0.00 0.00 51.96 52.44 3fjs s ALA 95 Cb -0.17 -3.76 -0.27 0.00 0.00 0.00 0.00 23.12 18.92 3fjs s ALA 95 CO -0.15 -1.53 0.77 0.82 0.00 0.00 0.00 175.76 175.68 3fjs h ILE 96 N 5.74 1.69 -0.45 0.00 1.08 -1.14 0.22 117.51 124.66 3fjs h ILE 96 Ca -0.35 -2.39 -0.65 0.00 -0.39 0.00 0.00 64.86 61.07 3fjs h ILE 96 Cb 1.16 3.30 -0.11 0.00 -3.07 0.00 0.00 36.82 38.10 3fjs h ILE 96 CO 0.97 0.62 -0.47 0.42 -0.69 0.00 0.00 178.15 179.01 3fjs s THR 97 N -2.28 1.31 0.29 -0.27 -4.23 -0.90 -4.35 115.64 105.21 3fjs s THR 97 Ca -0.18 -1.87 -0.30 0.00 -1.18 0.00 0.00 61.69 58.15 3fjs s THR 97 Cb -0.02 -2.18 -0.12 0.00 1.34 0.00 0.00 72.50 71.52 3fjs s THR 97 CO 0.72 0.00 1.60 0.59 -0.54 0.00 0.00 174.62 176.99 3fjs n ASN 98 N -1.38 3.85 -3.67 3.99 3.02 -1.26 -3.73 115.26 116.08 3fjs n ASN 98 Ca -0.15 1.14 -0.12 0.00 -0.03 0.00 0.00 54.58 55.42 3fjs n ASN 98 Cb 0.66 -1.59 -0.06 0.00 -0.61 0.00 0.00 39.78 38.18 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 0.08 0.06 0.02 3.41 -1.32 -0.48 -4.20 115.64 113.21 3fjs s THR 99 Ca 0.65 -0.48 0.05 0.00 -1.21 0.00 0.00 61.69 60.69 3fjs s THR 99 Cb -0.50 -0.97 -0.02 0.00 -1.51 0.00 0.00 72.50 69.50 3fjs s THR 99 CO 0.47 -0.27 -0.14 -0.94 -2.21 0.00 0.00 174.62 171.54 3fjs s SER 100 N -2.07 1.60 -0.01 8.08 1.04 -1.22 -0.82 113.70 120.30 3fjs s SER 100 Ca -0.05 -0.38 0.05 0.00 0.48 0.00 0.00 55.95 56.05 3fjs s SER 100 Cb -0.01 -0.13 -0.01 0.00 0.10 0.00 0.00 66.02 65.98 3fjs s SER 100 CO -0.03 0.07 -0.16 -0.76 0.98 0.00 0.00 173.24 173.35 3fjs s LEU 101 N -0.85 2.03 -0.30 2.42 1.43 -1.26 -1.01 118.68 121.13 3fjs s LEU 101 Ca 0.03 -0.28 -0.12 0.00 -1.03 0.00 0.00 54.13 52.73 3fjs s LEU 101 Cb -0.07 -0.81 -0.04 0.00 0.03 0.00 0.00 46.19 45.31 3fjs s LEU 101 CO 0.01 0.19 0.21 -0.22 0.23 0.00 0.00 176.35 176.76 3fjs s LEU 102 N -0.36 4.20 -0.21 1.79 2.96 0.31 -4.19 118.68 123.18 3fjs s LEU 102 Ca 0.06 -0.18 -0.02 0.00 -0.22 0.00 0.00 54.13 53.77 3fjs s LEU 102 Cb -0.06 -2.12 0.01 0.00 0.50 0.00 0.00 46.19 44.52 3fjs s LEU 102 CO -0.01 -0.12 -0.11 -0.69 -1.32 0.00 0.00 176.35 174.10 3fjs s VAL 103 N 1.74 2.79 -0.16 1.68 1.01 -1.26 -0.88 120.40 125.32 3fjs s VAL 103 Ca 0.07 -0.74 -0.00 0.00 0.00 0.00 0.00 61.98 61.31 3fjs s VAL 103 Cb -0.17 -2.26 -0.00 0.00 0.00 0.00 0.00 36.38 33.96 3fjs s VAL 103 CO 0.11 0.44 -0.14 -0.89 0.00 0.00 0.00 175.10 174.62 3fjs s THR 104 N 1.38 2.76 -0.12 3.92 2.01 -0.56 -4.20 115.64 120.84 3fjs s THR 104 Ca 0.05 -0.73 0.01 0.00 0.31 0.00 0.00 61.69 61.32 3fjs s THR 104 Cb -0.14 -2.18 0.02 0.00 0.01 0.00 0.00 72.50 70.21 3fjs s THR 104 CO -0.07 0.51 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.54 3fjs s VAL 105 N 0.86 1.41 0.01 3.82 1.01 0.42 -1.05 120.40 126.89 3fjs s VAL 105 Ca -0.04 -0.57 -0.30 0.00 0.00 0.00 0.00 61.98 61.07 3fjs s VAL 105 Cb -0.15 -1.32 -0.04 0.00 0.00 0.00 0.00 36.38 34.87 3fjs s VAL 105 CO -0.01 0.43 1.03 -0.69 0.00 0.00 0.00 175.10 175.87 3fjs s VAL 106 N 1.23 4.67 -0.22 2.92 1.01 -0.30 -1.49 120.40 128.21 3fjs s VAL 106 Ca -0.02 1.92 -0.09 0.00 0.00 0.00 0.00 61.98 63.79 3fjs s VAL 106 Cb -0.14 -4.23 -0.04 0.00 0.00 0.00 0.00 36.38 31.97 3fjs s VAL 106 CO -0.05 0.14 0.12 -0.76 0.00 0.00 0.00 175.10 174.55 3fjs s LEU 107 N 1.09 3.96 0.00 3.92 1.43 -0.54 -3.80 118.68 124.75 3fjs s LEU 107 Ca 0.53 0.08 0.14 0.00 -1.03 0.00 0.00 54.13 53.86 3fjs s LEU 107 Cb -0.23 -2.04 0.11 0.00 0.03 0.00 0.00 46.19 44.06 3fjs s LEU 107 CO 0.28 0.10 0.95 1.33 0.23 0.00 0.00 176.35 179.23