#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3fjs s SER 8 N 0.00 6.58 0.00 6.43 0.15 -1.26 -2.87 113.70 122.73 3fjs s SER 8 Ca 0.00 2.63 0.00 0.00 0.70 0.00 0.00 55.95 59.28 3fjs s SER 8 Cb 0.00 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.67 3fjs s SER 8 CO 0.00 -0.66 0.00 0.61 1.20 0.00 0.00 173.24 174.39 3fjs n GLY 9 N 0.74 1.32 3.83 9.45 0.00 -1.26 -5.06 105.19 114.22 3fjs n GLY 9 Ca 0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 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 -0.36 4.10 -0.04 1.61 2.02 -1.14 -5.08 118.70 119.81 3fjs s GLU 10 Ca 0.00 0.95 0.06 0.00 0.02 0.00 0.00 54.97 56.01 3fjs s GLU 10 Cb 0.00 -2.23 -0.01 0.00 0.10 0.00 0.00 34.13 31.99 3fjs s GLU 10 CO 0.00 -0.05 -0.23 0.08 0.02 0.00 0.00 175.26 175.08 3fjs s VAL 11 N -2.25 1.87 0.14 2.63 1.01 -1.26 -5.12 120.40 117.42 3fjs s VAL 11 Ca 0.59 -0.98 0.09 0.00 0.00 0.00 0.00 61.98 61.67 3fjs s VAL 11 Cb -0.10 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.67 3fjs s VAL 11 CO 0.19 0.53 -0.21 0.00 0.00 0.00 0.00 175.10 175.61 3fjs s ALA 12 N -0.28 1.99 -0.21 5.51 0.00 -1.26 -5.13 121.76 122.38 3fjs s ALA 12 Ca 0.01 -1.39 -0.12 0.00 0.00 0.00 0.00 51.96 50.46 3fjs s ALA 12 Cb -0.12 -0.24 -0.05 0.00 0.00 0.00 0.00 23.12 22.72 3fjs s ALA 12 CO 0.02 0.34 0.22 0.45 0.00 0.00 0.00 175.76 176.78 3fjs s SER 13 N -2.27 6.27 -0.31 0.00 0.15 -1.26 -4.97 113.70 111.31 3fjs s SER 13 Ca 0.12 0.30 0.08 0.00 0.70 0.00 0.00 55.95 57.15 3fjs s SER 13 Cb -0.08 -2.14 0.52 0.00 -1.71 0.00 0.00 66.02 62.60 3fjs s SER 13 CO 0.06 0.08 1.49 1.33 1.20 0.00 0.00 173.24 177.40 3fjs n VAL 14 N 3.94 2.62 -1.48 4.45 0.24 -1.26 -5.04 118.33 121.80 3fjs n VAL 14 Ca -0.13 -2.77 -0.33 0.00 -2.04 0.00 0.00 64.34 59.07 3fjs n VAL 14 Cb 0.52 -0.36 0.08 0.00 -1.47 0.00 0.00 33.84 32.61 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 -3.28 3.27 0.48 1.34 1.43 -1.26 -4.95 118.68 115.70 3fjs s LEU 15 Ca 0.46 2.12 -0.23 0.00 -1.03 0.00 0.00 54.13 55.45 3fjs s LEU 15 Cb 0.41 -4.56 -0.08 0.00 0.03 0.00 0.00 46.19 41.99 3fjs s LEU 15 CO 0.00 -2.05 1.12 -2.65 0.23 0.00 0.00 176.35 173.00 3fjs n PRO 16 N -2.84 1.46 0.10 1.29 -0.02 -1.26 -4.92 135.00 128.81 3fjs n PRO 16 Ca 0.11 0.53 -0.03 0.00 -2.02 0.00 0.00 63.50 62.10 3fjs n PRO 16 Cb 0.51 -2.24 0.02 0.00 -0.02 0.00 0.00 33.50 31.77 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 1.44 0.00 0.00 2.45 3.38 -1.93 -3.49 115.31 117.16 3fjs h LEU 17 Ca -0.47 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.50 3fjs h LEU 17 Cb 1.33 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.08 3fjs h LEU 17 CO 0.56 0.76 0.00 0.61 0.09 0.00 0.00 178.44 180.46 3fjs n GLY 18 N 0.97 3.59 0.30 0.83 0.00 -1.26 -2.30 105.19 107.33 3fjs n GLY 18 Ca 0.00 -0.09 0.16 0.00 0.00 0.00 0.00 46.02 46.09 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 -2.16 116.57 116.07 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 -0.11 1.04 -2.00 0.00 0.00 179.45 178.38 3fjs n GLN 20 N -3.70 0.02 -0.24 0.07 1.13 -0.97 -4.44 117.38 109.25 3fjs n GLN 20 Ca -0.03 0.01 -0.02 0.00 -1.94 0.00 0.00 57.00 55.03 3fjs n GLN 20 Cb 0.09 -1.52 0.05 0.00 0.11 0.00 0.00 30.24 28.97 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 0.00 -0.92 -0.12 1.08 6.46 -1.50 -1.09 115.31 119.22 3fjs h LEU 21 Ca 0.00 0.23 0.00 0.00 -0.12 0.00 0.00 57.88 57.99 3fjs h LEU 21 Cb 0.52 0.52 0.00 0.00 -0.73 0.00 0.00 40.66 40.97 3fjs h LEU 21 CO 0.00 -0.27 0.00 0.35 -0.62 0.00 0.00 178.44 177.90 3fjs n THR 22 N -5.46 1.04 -0.14 1.05 -2.24 -1.26 -2.21 114.28 105.05 3fjs n THR 22 Ca 0.08 0.27 0.06 0.00 -2.27 0.00 0.00 64.05 62.18 3fjs n THR 22 Cb 0.37 -1.06 0.15 0.00 -2.10 0.00 0.00 70.33 67.68 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 -1.62 2.73 -4.03 -0.78 6.02 -0.44 -4.96 117.38 114.30 3fjs n GLN 23 Ca 0.03 -2.00 -0.35 0.00 -0.01 0.00 0.00 57.00 54.67 3fjs n GLN 23 Cb 0.17 -1.27 -0.13 0.00 1.02 0.00 0.00 30.24 30.03 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 -1.00 3.83 0.63 5.09 2.01 -0.94 -5.11 115.64 120.16 3fjs s THR 24 Ca 0.23 -0.35 -0.12 0.00 0.31 0.00 0.00 61.69 61.75 3fjs s THR 24 Cb 0.12 -2.74 -0.03 0.00 0.01 0.00 0.00 72.50 69.87 3fjs s THR 24 CO 0.16 0.42 1.04 -2.16 -0.69 0.00 0.00 174.62 173.39 3fjs s PRO 25 N 1.14 3.35 0.44 4.92 0.04 -1.26 -4.84 135.00 138.80 3fjs s PRO 25 Ca 0.03 0.91 -0.25 0.00 0.04 0.00 0.00 61.00 61.73 3fjs s PRO 25 Cb -0.14 -2.05 -0.08 0.00 0.04 0.00 0.00 34.50 32.27 3fjs s PRO 25 CO 0.01 -0.77 1.31 -1.12 0.04 0.00 0.00 177.00 176.48 3fjs s SER 26 N -3.71 6.06 0.02 6.66 0.01 -1.26 -4.79 113.70 116.69 3fjs s SER 26 Ca 0.58 2.67 -0.09 0.00 1.31 0.00 0.00 55.95 60.42 3fjs s SER 26 Cb -0.13 -2.64 0.00 0.00 0.21 0.00 0.00 66.02 63.47 3fjs s SER 26 CO 0.49 -1.03 0.18 0.00 0.41 0.00 0.00 173.24 173.30 3fjs s ALA 27 N -1.29 -0.37 0.04 1.44 0.00 -0.30 -4.98 121.76 116.31 3fjs s ALA 27 Ca 0.61 -0.19 -0.24 0.00 0.00 0.00 0.00 51.96 52.13 3fjs s ALA 27 Cb -0.38 0.20 -0.06 0.00 0.00 0.00 0.00 23.12 22.88 3fjs s ALA 27 CO 0.48 -0.30 0.75 0.00 0.00 0.00 0.00 175.76 176.69 3fjs s ALA 28 N -2.05 3.38 -0.20 0.00 0.00 -1.26 -0.46 121.76 121.16 3fjs s ALA 28 Ca -0.09 0.25 -0.16 0.00 0.00 0.00 0.00 51.96 51.97 3fjs s ALA 28 Cb -0.04 -2.97 -0.08 0.00 0.00 0.00 0.00 23.12 20.04 3fjs s ALA 28 CO -0.01 0.08 -0.27 1.28 0.00 0.00 0.00 175.76 176.84 3fjs n LEU 29 N 2.76 1.92 -4.17 0.00 4.77 0.88 -4.93 117.00 118.23 3fjs n LEU 29 Ca -0.03 0.39 -0.22 0.00 -0.03 0.00 0.00 56.01 56.12 3fjs n LEU 29 Cb 0.50 -0.80 -0.14 0.00 -2.33 0.00 0.00 43.42 40.65 3fjs n LEU 29 CO 0.47 -0.03 -0.49 -0.36 -1.33 0.00 0.00 177.39 175.65 3fjs s PHE 30 N -2.64 1.42 -0.06 -1.77 0.08 -0.88 -5.01 117.98 109.12 3fjs s PHE 30 Ca -0.29 -0.33 -0.02 0.00 0.12 0.00 0.00 56.93 56.41 3fjs s PHE 30 Cb 0.07 -0.87 0.04 0.00 -0.57 0.00 0.00 43.02 41.69 3fjs s PHE 30 CO 0.42 0.03 0.12 0.15 -0.10 0.00 0.00 175.22 175.85 3fjs s LYS 31 N -0.89 0.03 0.24 0.44 1.02 -1.26 -1.15 119.74 118.17 3fjs s LYS 31 Ca 0.04 0.40 -0.10 0.00 0.02 0.00 0.00 55.97 56.33 3fjs s LYS 31 Cb -0.07 -0.26 -0.01 0.00 -0.52 0.00 0.00 37.83 36.97 3fjs s LYS 31 CO 0.01 -0.23 0.41 -2.00 -0.92 0.00 0.00 175.35 172.62 3fjs s GLU 32 N 1.60 1.49 0.31 1.68 2.12 -0.29 -5.02 118.70 120.58 3fjs s GLU 32 Ca -0.04 -1.35 0.02 0.00 0.36 0.00 0.00 54.97 53.96 3fjs s GLU 32 Cb -0.12 0.43 0.57 0.00 0.26 0.00 0.00 34.13 35.27 3fjs s GLU 32 CO -0.05 -0.60 1.90 0.45 -0.54 0.00 0.00 175.26 176.42 3fjs h HIS 33 N 2.33 1.02 -0.03 5.30 3.86 -2.01 -3.22 115.15 122.39 3fjs h HIS 33 Ca -0.28 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 58.96 3fjs h HIS 33 Cb 1.25 -0.33 0.00 0.00 1.06 0.00 0.00 27.41 29.39 3fjs h HIS 33 CO 0.42 0.51 0.00 0.54 0.86 0.00 0.00 177.93 180.26 3fjs n ARG 34 N -4.51 1.81 -3.67 2.45 3.00 -1.26 -4.72 116.66 109.75 3fjs n ARG 34 Ca 0.14 -1.26 -0.12 0.00 -0.01 0.00 0.00 57.85 56.61 3fjs n ARG 34 Cb 0.24 -1.03 -0.08 0.00 0.00 0.00 0.00 32.46 31.59 3fjs n ARG 34 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.63 176.46 3fjs s LEU 35 N -0.73 -0.39 -0.03 0.55 2.96 -1.22 -2.06 118.68 117.78 3fjs s LEU 35 Ca 0.02 1.21 0.03 0.00 -0.22 0.00 0.00 54.13 55.18 3fjs s LEU 35 Cb 0.01 1.99 0.00 0.00 0.50 0.00 0.00 46.19 48.70 3fjs s LEU 35 CO 0.02 -0.21 -0.11 -0.70 -1.32 0.00 0.00 176.35 174.03 3fjs s GLU 36 N 0.81 1.12 0.14 1.98 2.12 0.03 -1.14 118.70 123.75 3fjs s GLU 36 Ca -0.04 -0.37 0.07 0.00 0.36 0.00 0.00 54.97 54.99 3fjs s GLU 36 Cb -0.05 -1.03 -0.04 0.00 0.26 0.00 0.00 34.13 33.27 3fjs s GLU 36 CO -0.06 0.15 -0.17 0.08 -0.54 0.00 0.00 175.26 174.72 3fjs s VAL 37 N 0.12 1.60 0.28 3.70 1.01 -0.30 -0.43 120.40 126.39 3fjs s VAL 37 Ca -0.02 -1.78 0.02 0.00 0.00 0.00 0.00 61.98 60.20 3fjs s VAL 37 Cb -0.09 -1.67 -0.01 0.00 0.00 0.00 0.00 36.38 34.62 3fjs s VAL 37 CO 0.01 -0.32 0.32 -1.14 0.00 0.00 0.00 175.10 173.97 3fjs n ARG 39 N 0.51 0.47 -3.33 2.72 0.63 0.39 -0.08 116.66 117.96 3fjs n ARG 39 Ca -0.15 -2.50 0.02 0.00 -0.92 0.00 0.00 57.85 54.31 3fjs n ARG 39 Cb 0.56 2.23 -0.04 0.00 0.45 0.00 0.00 32.46 35.66 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 -2.91 -0.22 -0.19 5.15 1.01 -1.26 -1.14 120.40 120.83 3fjs s VAL 41 Ca 0.28 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.26 3fjs s VAL 41 Cb 0.00 -1.00 0.05 0.00 0.00 0.00 0.00 36.38 35.43 3fjs s VAL 41 CO 0.20 0.00 -0.07 -0.76 0.00 0.00 0.00 175.10 174.47 3fjs s LEU 42 N 2.08 1.96 0.75 3.92 1.43 0.66 -4.67 118.68 124.82 3fjs s LEU 42 Ca -0.02 -0.82 -0.13 0.00 -1.03 0.00 0.00 54.13 52.14 3fjs s LEU 42 Cb -0.03 -1.05 0.05 0.00 0.03 0.00 0.00 46.19 45.19 3fjs s LEU 42 CO -0.16 -0.18 1.13 -2.16 0.23 0.00 0.00 176.35 175.20 3fjs s PRO 43 N 1.53 2.21 0.18 1.29 0.04 -1.26 -0.36 135.00 138.62 3fjs s PRO 43 Ca -0.01 1.41 -0.33 0.00 0.04 0.00 0.00 61.00 62.11 3fjs s PRO 43 Cb -0.16 -1.87 -0.14 0.00 0.04 0.00 0.00 34.50 32.36 3fjs s PRO 43 CO -0.08 -1.71 1.44 0.00 0.04 0.00 0.00 177.00 176.69 3fjs n ALA 44 N -3.13 0.73 -0.04 8.56 0.00 -1.25 -1.70 120.51 123.68 3fjs n ALA 44 Ca 0.11 0.44 0.00 0.00 0.00 0.00 0.00 53.44 53.99 3fjs n ALA 44 Cb 0.52 -2.25 0.00 0.00 0.00 0.00 0.00 19.45 17.72 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 2.68 1.61 3.73 0.00 0.00 0.25 -4.93 105.19 108.54 3fjs n GLY 45 Ca 0.15 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.44 4.29 -0.08 1.61 2.47 -0.69 -4.77 119.74 122.13 3fjs s LYS 46 Ca 0.00 2.22 0.04 0.00 -1.56 0.00 0.00 55.97 56.67 3fjs s LYS 46 Cb 0.00 -3.16 -0.01 0.00 -1.46 0.00 0.00 37.83 33.20 3fjs s LYS 46 CO 0.00 -0.43 -0.21 -0.65 0.16 0.00 0.00 175.35 174.22 3fjs s GLN 47 N 0.28 2.82 -0.14 4.03 -1.52 -1.26 -0.97 119.66 122.90 3fjs s GLN 47 Ca 0.62 -0.82 0.02 0.00 -1.95 0.00 0.00 55.36 53.23 3fjs s GLN 47 Cb -0.40 -2.33 0.01 0.00 -0.22 0.00 0.00 33.01 30.07 3fjs s GLN 47 CO 0.37 0.34 -0.21 0.08 -0.25 0.00 0.00 175.29 175.62 3fjs s VAL 48 N -0.04 2.02 0.93 1.09 1.01 0.37 -4.98 120.40 120.81 3fjs s VAL 48 Ca -0.06 -0.95 -0.11 0.00 0.00 0.00 0.00 61.98 60.86 3fjs s VAL 48 Cb -0.15 -1.80 0.15 0.00 0.00 0.00 0.00 36.38 34.59 3fjs s VAL 48 CO 0.05 0.54 1.09 -0.83 0.00 0.00 0.00 175.10 175.95 3fjs s GLY 49 N 0.90 1.62 0.11 4.51 0.00 -1.26 -1.04 107.32 112.17 3fjs s GLY 49 Ca -0.05 0.08 -0.35 0.00 0.00 0.00 0.00 44.72 44.40 3fjs s GLY 49 CO -0.04 0.58 1.56 -1.26 0.00 0.00 0.00 173.10 173.94 3fjs n SER 50 N -4.09 2.82 -3.47 1.64 2.88 -1.26 -4.53 113.62 107.60 3fjs n SER 50 Ca 0.07 1.08 -0.08 0.00 -1.33 0.00 0.00 58.87 58.61 3fjs n SER 50 Cb 0.54 -1.37 -0.00 0.00 -0.75 0.00 0.00 64.21 62.63 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 1.16 -0.01 0.09 0.66 -3.43 0.49 -4.88 115.29 109.36 3fjs s HIS 51 Ca 0.82 -0.53 -0.14 0.00 -0.80 0.00 0.00 55.06 54.40 3fjs s HIS 51 Cb -0.74 0.72 0.02 0.00 -1.43 0.00 0.00 32.58 31.15 3fjs s HIS 51 CO 0.41 -1.36 0.33 -1.54 -2.00 0.00 0.00 174.74 170.58 3fjs s SER 52 N -2.99 -0.14 0.05 7.38 1.04 -1.26 -0.10 113.70 117.68 3fjs s SER 52 Ca 0.14 -0.32 0.05 0.00 0.48 0.00 0.00 55.95 56.30 3fjs s SER 52 Cb -0.05 0.41 -0.04 0.00 0.10 0.00 0.00 66.02 66.44 3fjs s SER 52 CO 0.09 -0.74 -0.08 0.68 0.98 0.00 0.00 173.24 174.16 3fjs s VAL 53 N -3.34 3.49 0.32 5.02 -7.23 -1.26 -4.99 120.40 112.41 3fjs s VAL 53 Ca 0.00 -1.01 0.01 0.00 -1.81 0.00 0.00 61.98 59.17 3fjs s VAL 53 Cb 0.02 -2.57 0.27 0.00 0.56 0.00 0.00 36.38 34.66 3fjs s VAL 53 CO -0.08 0.26 1.96 0.00 -0.31 0.00 0.00 175.10 176.93 3fjs h ALA 54 N 4.10 1.52 -1.20 1.32 0.00 -1.95 -0.29 119.26 122.75 3fjs h ALA 54 Ca -0.48 -0.04 -0.48 0.00 0.00 0.00 0.00 54.91 53.91 3fjs h ALA 54 Cb 1.17 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 18.67 3fjs h ALA 54 CO 0.53 0.40 -0.27 0.20 0.00 0.00 0.00 179.25 180.12 3fjs s GLY 55 N -3.40 2.01 0.84 0.00 0.00 -1.24 -3.28 107.32 102.25 3fjs s GLY 55 Ca -0.11 -1.80 -0.11 0.00 0.00 0.00 0.00 44.72 42.70 3fjs s GLY 55 CO 0.79 -1.66 1.10 2.56 0.00 0.00 0.00 173.10 175.89 3fjs s PRO 56 N -4.34 1.65 0.20 2.90 0.04 -1.26 -4.01 135.00 130.18 3fjs s PRO 56 Ca 0.52 1.21 -0.14 0.00 0.04 0.00 0.00 61.00 62.63 3fjs s PRO 56 Cb -0.06 -1.83 0.01 0.00 0.04 0.00 0.00 34.50 32.66 3fjs s PRO 56 CO 0.31 -2.08 0.44 -1.54 0.04 0.00 0.00 177.00 174.17 3fjs s SER 57 N -3.17 -0.12 0.05 6.66 1.04 -0.29 -1.46 113.70 116.40 3fjs s SER 57 Ca 0.63 -0.72 0.05 0.00 0.48 0.00 0.00 55.95 56.39 3fjs s SER 57 Cb -0.19 0.54 -0.02 0.00 0.10 0.00 0.00 66.02 66.44 3fjs s SER 57 CO 0.57 -1.03 -0.14 0.42 0.98 0.00 0.00 173.24 174.04 3fjs s THR 58 N -3.94 1.11 -0.13 2.02 -4.23 -0.30 -1.49 115.64 108.67 3fjs s THR 58 Ca 0.15 -1.09 -0.00 0.00 -1.18 0.00 0.00 61.69 59.58 3fjs s THR 58 Cb 0.00 -1.03 0.03 0.00 1.34 0.00 0.00 72.50 72.84 3fjs s THR 58 CO 0.01 -0.06 -0.10 -0.63 -0.54 0.00 0.00 174.62 173.30 3fjs s ILE 59 N -0.97 1.28 -0.17 2.99 1.01 -0.29 -1.49 121.20 123.56 3fjs s ILE 59 Ca 0.01 -0.48 -0.04 0.00 0.00 0.00 0.00 60.65 60.14 3fjs s ILE 59 Cb -0.08 -1.27 -0.02 0.00 0.01 0.00 0.00 42.46 41.10 3fjs s ILE 59 CO 0.02 0.38 -0.04 -1.58 0.00 0.00 0.00 174.94 173.72 3fjs s GLN 60 N 1.60 3.58 -0.45 2.79 0.74 -0.13 -0.55 119.66 127.24 3fjs s GLN 60 Ca 0.04 -0.56 -0.25 0.00 0.05 0.00 0.00 55.36 54.65 3fjs s GLN 60 Cb -0.13 -2.93 0.03 0.00 1.10 0.00 0.00 33.01 31.08 3fjs s GLN 60 CO -0.09 0.13 0.88 0.00 -0.55 0.00 0.00 175.29 175.66 3fjs h LEU 62 N 10.41 0.00 -7.00 0.00 3.38 -1.52 0.16 115.31 120.74 3fjs h LEU 62 Ca -0.24 0.00 0.15 0.00 0.09 0.00 0.00 57.88 57.88 3fjs h LEU 62 Cb 1.08 0.00 -0.17 0.00 0.09 0.00 0.00 40.66 41.66 3fjs h LEU 62 CO 1.00 0.86 0.60 -1.83 0.09 0.00 0.00 178.44 179.16 3fjs s GLU 63 N -2.78 0.64 1.83 1.13 -1.05 -1.22 -4.58 118.70 112.67 3fjs s GLU 63 Ca 0.02 -0.19 0.00 0.00 -0.15 0.00 0.00 54.97 54.65 3fjs s GLU 63 Cb 0.09 0.29 0.00 0.00 -0.44 0.00 0.00 34.13 34.08 3fjs s GLU 63 CO 0.80 -0.27 0.00 0.41 0.95 0.00 0.00 175.26 177.15 3fjs n GLY 64 N -0.07 -1.39 2.93 -3.83 0.00 -1.26 -3.16 105.19 98.41 3fjs n GLY 64 Ca -0.06 -1.28 -0.17 0.00 0.00 0.00 0.00 46.02 44.51 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 0.54 -0.00 1.61 2.02 -1.26 -3.32 118.70 118.29 3fjs s GLU 65 Ca 0.00 -0.14 -0.05 0.00 0.02 0.00 0.00 54.97 54.80 3fjs s GLU 65 Cb 0.00 -0.56 -0.00 0.00 0.10 0.00 0.00 34.13 33.67 3fjs s GLU 65 CO 0.00 0.04 0.09 0.54 0.02 0.00 0.00 175.26 175.95 3fjs s VAL 66 N 0.29 0.08 -0.18 2.63 0.11 -0.99 -1.51 120.40 120.83 3fjs s VAL 66 Ca -0.03 -0.63 -0.06 0.00 -2.93 0.00 0.00 61.98 58.33 3fjs s VAL 66 Cb -0.07 -0.35 -0.03 0.00 -1.53 0.00 0.00 36.38 34.40 3fjs s VAL 66 CO -0.00 -0.35 0.02 -1.61 -3.33 0.00 0.00 175.10 169.83 3fjs s GLU 67 N -1.17 3.81 -0.26 1.54 2.02 0.66 -0.37 118.70 124.93 3fjs s GLU 67 Ca -0.13 -0.44 -0.02 0.00 0.02 0.00 0.00 54.97 54.41 3fjs s GLU 67 Cb -0.07 -3.09 0.03 0.00 0.10 0.00 0.00 34.13 31.09 3fjs s GLU 67 CO 0.01 0.21 -0.04 0.42 0.02 0.00 0.00 175.26 175.87 3fjs s ILE 68 N 0.51 3.00 -0.21 -1.63 -1.09 -0.35 -0.45 121.20 120.97 3fjs s ILE 68 Ca 0.00 -1.04 -0.27 0.00 -2.23 0.00 0.00 60.65 57.12 3fjs s ILE 68 Cb -0.13 -2.55 -0.00 0.00 -1.58 0.00 0.00 42.46 38.19 3fjs s ILE 68 CO 0.02 0.15 0.93 -0.83 -1.23 0.00 0.00 174.94 173.98 3fjs s GLY 69 N 1.33 1.85 -0.02 6.18 0.00 -0.60 -0.70 107.32 115.36 3fjs s GLY 69 Ca -0.00 0.07 -0.00 0.00 0.00 0.00 0.00 44.72 44.79 3fjs s GLY 69 CO -0.03 1.95 0.03 0.54 0.00 0.00 0.00 173.10 175.59 3fjs s VAL 70 N 2.79 -0.04 -1.24 1.40 0.11 0.18 -2.43 120.40 121.18 3fjs s VAL 70 Ca 0.41 0.15 -0.23 0.00 -2.93 0.00 0.00 61.98 59.37 3fjs s VAL 70 Cb -0.16 -0.07 0.02 0.00 -1.53 0.00 0.00 36.38 34.64 3fjs s VAL 70 CO 0.09 0.06 0.64 0.47 -3.33 0.00 0.00 175.10 173.03 3fjs n ASP 71 N 3.86 -3.74 0.00 3.54 8.00 -1.26 -1.67 116.55 125.27 3fjs n ASP 71 Ca -0.23 -1.17 0.00 0.00 0.71 0.00 0.00 54.79 54.10 3fjs n ASP 71 Cb 0.53 -2.43 0.00 0.00 -0.02 0.00 0.00 41.12 39.20 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 -1.98 0.44 3.06 0.44 0.00 -1.26 -4.99 105.19 100.91 3fjs n GLY 72 Ca -0.14 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.67 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 -2.25 1.00 -0.23 4.61 0.00 -0.67 -5.12 121.76 119.10 3fjs s ALA 73 Ca 0.00 -0.49 -0.23 0.00 0.00 0.00 0.00 51.96 51.24 3fjs s ALA 73 Cb 0.00 -0.28 -0.01 0.00 0.00 0.00 0.00 23.12 22.83 3fjs s ALA 73 CO 0.00 0.23 0.75 -0.65 0.00 0.00 0.00 175.76 176.09 3fjs s GLN 74 N -0.18 4.18 -0.40 0.00 -1.52 -1.26 -0.65 119.66 119.83 3fjs s GLN 74 Ca 0.03 0.81 -0.15 0.00 -1.95 0.00 0.00 55.36 54.09 3fjs s GLN 74 Cb -0.06 -3.63 0.01 0.00 -0.22 0.00 0.00 33.01 29.11 3fjs s GLN 74 CO -0.00 -0.44 0.33 1.03 -0.25 0.00 0.00 175.29 175.96 3fjs s ARG 75 N 2.58 3.12 -0.35 2.91 1.81 0.12 -4.91 118.95 124.23 3fjs s ARG 75 Ca 0.32 -0.86 -0.26 0.00 -1.72 0.00 0.00 55.73 53.21 3fjs s ARG 75 Cb -0.16 -3.94 0.01 0.00 -0.45 0.00 0.00 34.95 30.42 3fjs s ARG 75 CO 0.08 -0.71 0.93 0.50 -0.68 0.00 0.00 175.30 175.42 3fjs s ARG 76 N 1.82 3.89 -0.11 3.54 6.06 -1.26 -1.21 118.95 131.67 3fjs s ARG 76 Ca 0.07 0.65 -0.04 0.00 -2.50 0.00 0.00 55.73 53.91 3fjs s ARG 76 Cb -0.18 -3.78 -0.04 0.00 0.06 0.00 0.00 34.95 31.01 3fjs s ARG 76 CO 0.11 -0.91 0.05 -0.51 -2.50 0.00 0.00 175.30 171.54 3fjs s LEU 77 N 3.43 3.82 0.42 -0.88 1.43 0.50 -5.00 118.68 122.41 3fjs s LEU 77 Ca 0.38 0.22 0.07 0.00 -1.03 0.00 0.00 54.13 53.78 3fjs s LEU 77 Cb -0.12 -1.90 -0.05 0.00 0.03 0.00 0.00 46.19 44.15 3fjs s LEU 77 CO 0.17 0.36 0.19 -1.00 0.23 0.00 0.00 176.35 176.30 3fjs s HIS 78 N -0.77 2.57 0.17 0.29 3.76 -1.26 -2.34 115.29 117.72 3fjs s HIS 78 Ca 0.12 -0.60 -0.33 0.00 -0.15 0.00 0.00 55.06 54.10 3fjs s HIS 78 Cb -0.12 -1.96 -0.15 0.00 1.11 0.00 0.00 32.58 31.46 3fjs s HIS 78 CO 0.03 0.16 1.24 0.94 -0.85 0.00 0.00 174.74 176.26 3fjs n GLN 79 N -1.26 1.35 -0.04 1.40 7.27 -1.21 -1.34 117.38 123.54 3fjs n GLN 79 Ca -0.01 0.48 0.00 0.00 0.07 0.00 0.00 57.00 57.54 3fjs n GLN 79 Cb 0.65 -2.03 0.00 0.00 2.41 0.00 0.00 30.24 31.26 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 2.15 1.82 3.75 1.69 0.00 0.55 -5.01 105.19 110.14 3fjs n GLY 80 Ca 0.15 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.76 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 -3.25 7.35 -0.17 1.61 1.01 -0.45 -4.84 116.67 117.93 3fjs s ASP 81 Ca 0.00 2.15 0.00 0.00 0.71 0.00 0.00 52.55 55.41 3fjs s ASP 81 Cb 0.00 -2.62 0.03 0.00 1.01 0.00 0.00 42.92 41.35 3fjs s ASP 81 CO 0.00 -0.10 -0.11 -0.22 0.21 0.00 0.00 175.17 174.95 3fjs s LEU 82 N -1.08 1.93 -0.13 1.23 2.96 -1.26 -0.88 118.68 121.45 3fjs s LEU 82 Ca 0.45 -0.69 -0.05 0.00 -0.22 0.00 0.00 54.13 53.62 3fjs s LEU 82 Cb -0.30 -1.15 -0.04 0.00 0.50 0.00 0.00 46.19 45.20 3fjs s LEU 82 CO 0.37 -0.12 0.05 -0.22 -1.32 0.00 0.00 176.35 175.12 3fjs s LEU 83 N 1.47 3.84 -0.14 -0.68 2.96 0.29 -4.96 118.68 121.47 3fjs s LEU 83 Ca 0.01 0.19 -0.06 0.00 -0.22 0.00 0.00 54.13 54.06 3fjs s LEU 83 Cb -0.15 -1.93 -0.04 0.00 0.50 0.00 0.00 46.19 44.58 3fjs s LEU 83 CO -0.09 0.31 0.07 -0.47 -1.32 0.00 0.00 176.35 174.85 3fjs s TYR 84 N -0.45 3.33 -0.12 5.38 5.04 -1.26 -1.14 117.35 128.13 3fjs s TYR 84 Ca 0.10 0.23 0.02 0.00 -2.44 0.00 0.00 57.07 54.98 3fjs s TYR 84 Cb -0.12 -1.97 0.01 0.00 0.35 0.00 0.00 41.96 40.23 3fjs s TYR 84 CO 0.02 0.39 -0.16 -0.51 -1.34 0.00 0.00 175.55 173.95 3fjs s LEU 85 N -0.31 1.77 1.02 6.97 1.43 -0.56 -5.02 118.68 123.99 3fjs s LEU 85 Ca 0.09 -0.46 -0.12 0.00 -1.03 0.00 0.00 54.13 52.61 3fjs s LEU 85 Cb -0.12 -1.14 0.20 0.00 0.03 0.00 0.00 46.19 45.16 3fjs s LEU 85 CO 0.02 0.02 1.08 -0.83 0.23 0.00 0.00 176.35 176.86 3fjs s GLY 86 N 1.00 1.57 0.13 -3.19 0.00 -1.26 -1.14 107.32 104.43 3fjs s GLY 86 Ca -0.06 -0.25 -0.33 0.00 0.00 0.00 0.00 44.72 44.08 3fjs s GLY 86 CO -0.02 0.37 1.67 0.00 0.00 0.00 0.00 173.10 175.12 3fjs n ALA 87 N -4.32 1.60 -1.38 3.20 0.00 -1.26 -1.72 120.51 116.63 3fjs n ALA 87 Ca 0.05 0.40 -0.13 0.00 0.00 0.00 0.00 53.44 53.76 3fjs n ALA 87 Cb 0.56 -2.42 -0.06 0.00 0.00 0.00 0.00 19.45 17.53 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 3.73 1.35 3.64 0.00 0.00 -0.12 -4.90 105.19 108.88 3fjs n GLY 88 Ca 0.18 -0.19 -0.43 0.00 0.00 0.00 0.00 46.02 45.58 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 -2.34 3.38 0.31 4.61 0.00 -0.70 -4.83 121.76 122.20 3fjs s ALA 89 Ca 0.00 0.51 -0.29 0.00 0.00 0.00 0.00 51.96 52.18 3fjs s ALA 89 Cb 0.00 -3.80 -0.10 0.00 0.00 0.00 0.00 23.12 19.22 3fjs s ALA 89 CO 0.00 -1.75 1.34 0.00 0.00 0.00 0.00 175.76 175.35 3fjs s ALA 90 N 4.73 3.53 0.03 0.00 0.00 -1.26 -4.46 121.76 124.33 3fjs s ALA 90 Ca 0.68 1.29 -0.28 0.00 0.00 0.00 0.00 51.96 53.66 3fjs s ALA 90 Cb -0.25 -3.50 0.08 0.00 0.00 0.00 0.00 23.12 19.44 3fjs s ALA 90 CO 0.27 -0.69 0.69 -3.38 0.00 0.00 0.00 175.76 172.65 3fjs s HIS 91 N -0.87 -0.57 0.32 0.00 -0.00 0.86 -4.50 115.29 110.54 3fjs s HIS 91 Ca 0.51 0.71 0.07 0.00 -0.00 0.00 0.00 55.06 56.36 3fjs s HIS 91 Cb -0.40 0.48 -0.06 0.00 -0.00 0.00 0.00 32.58 32.59 3fjs s HIS 91 CO 0.51 -0.68 -0.04 0.16 -0.00 0.00 0.00 174.74 174.69 3fjs s ASP 92 N -1.90 3.14 -0.02 7.38 1.47 -1.02 -0.38 116.67 125.34 3fjs s ASP 92 Ca -0.04 -1.25 0.02 0.00 1.18 0.00 0.00 52.55 52.46 3fjs s ASP 92 Cb -0.00 -0.24 0.01 0.00 -0.34 0.00 0.00 42.92 42.34 3fjs s ASP 92 CO -0.01 -0.36 -0.07 -0.69 0.68 0.00 0.00 175.17 174.71 3fjs s VAL 93 N -2.90 0.66 -0.25 2.11 1.01 -0.21 -1.56 120.40 119.27 3fjs s VAL 93 Ca 0.32 -0.29 -0.03 0.00 0.00 0.00 0.00 61.98 61.98 3fjs s VAL 93 Cb 0.05 -0.60 0.08 0.00 0.00 0.00 0.00 36.38 35.92 3fjs s VAL 93 CO 0.15 0.21 0.09 0.21 0.00 0.00 0.00 175.10 175.76 3fjs s ASN 94 N 0.26 3.27 -0.29 3.32 2.47 0.40 -0.48 114.94 123.89 3fjs s ASN 94 Ca -0.04 -1.13 -0.29 0.00 0.42 0.00 0.00 52.86 51.83 3fjs s ASN 94 Cb -0.08 -0.51 -0.01 0.00 -1.45 0.00 0.00 41.25 39.20 3fjs s ASN 94 CO 0.00 -0.38 1.51 0.00 -3.72 0.00 0.00 177.10 174.51 3fjs s ALA 95 N 1.94 3.21 -0.04 1.71 0.00 -0.14 -0.24 121.76 128.20 3fjs s ALA 95 Ca 0.05 0.23 -0.20 0.00 0.00 0.00 0.00 51.96 52.04 3fjs s ALA 95 Cb -0.17 -3.86 -0.32 0.00 0.00 0.00 0.00 23.12 18.77 3fjs s ALA 95 CO -0.22 -2.05 0.88 0.82 0.00 0.00 0.00 175.76 175.19 3fjs h ILE 96 N 6.22 1.44 -2.24 0.00 1.08 -1.60 0.74 117.51 123.15 3fjs h ILE 96 Ca -0.30 -2.55 -0.55 0.00 -0.39 0.00 0.00 64.86 61.06 3fjs h ILE 96 Cb 1.13 3.14 -0.13 0.00 -3.07 0.00 0.00 36.82 37.89 3fjs h ILE 96 CO 1.03 0.73 -0.56 0.42 -0.69 0.00 0.00 178.15 179.08 3fjs s THR 97 N -2.46 1.08 0.04 -0.27 -4.23 -0.77 -4.39 115.64 104.64 3fjs s THR 97 Ca -0.13 -2.00 -0.35 0.00 -1.18 0.00 0.00 61.69 58.03 3fjs s THR 97 Cb 0.02 -2.57 -0.13 0.00 1.34 0.00 0.00 72.50 71.15 3fjs s THR 97 CO 0.84 0.00 1.69 0.59 -0.54 0.00 0.00 174.62 177.20 3fjs n ASN 98 N -1.02 3.09 -3.96 3.99 3.02 -1.26 -3.95 115.26 115.17 3fjs n ASN 98 Ca -0.07 1.04 -0.09 0.00 -0.03 0.00 0.00 54.58 55.43 3fjs n ASN 98 Cb 0.66 -1.37 -0.11 0.00 -0.61 0.00 0.00 39.78 38.35 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 2.25 0.11 -0.02 3.41 -1.32 0.52 -4.08 115.64 116.50 3fjs s THR 99 Ca 0.86 -0.93 0.04 0.00 -1.21 0.00 0.00 61.69 60.44 3fjs s THR 99 Cb -0.72 -0.41 -0.00 0.00 -1.51 0.00 0.00 72.50 69.85 3fjs s THR 99 CO 0.45 -0.51 -0.13 -0.94 -2.21 0.00 0.00 174.62 171.29 3fjs s SER 100 N -1.57 1.57 -0.04 8.08 1.04 -1.19 -0.24 113.70 121.35 3fjs s SER 100 Ca -0.14 -0.25 0.05 0.00 0.48 0.00 0.00 55.95 56.09 3fjs s SER 100 Cb -0.08 -0.32 -0.01 0.00 0.10 0.00 0.00 66.02 65.71 3fjs s SER 100 CO -0.01 0.13 -0.18 -0.76 0.98 0.00 0.00 173.24 173.39 3fjs s LEU 101 N -0.05 1.95 -0.34 2.42 1.43 -1.26 -1.29 118.68 121.54 3fjs s LEU 101 Ca 0.00 -0.37 -0.16 0.00 -1.03 0.00 0.00 54.13 52.57 3fjs s LEU 101 Cb -0.08 -1.01 -0.01 0.00 0.03 0.00 0.00 46.19 45.12 3fjs s LEU 101 CO 0.00 0.17 0.40 -0.22 0.23 0.00 0.00 176.35 176.94 3fjs s LEU 102 N -0.04 4.39 -0.21 1.79 2.96 -0.38 -4.13 118.68 123.05 3fjs s LEU 102 Ca -0.02 -0.14 -0.03 0.00 -0.22 0.00 0.00 54.13 53.71 3fjs s LEU 102 Cb -0.11 -2.41 -0.01 0.00 0.50 0.00 0.00 46.19 44.16 3fjs s LEU 102 CO 0.02 -0.37 -0.06 -0.69 -1.32 0.00 0.00 176.35 173.93 3fjs s VAL 103 N 2.12 3.23 -0.21 1.68 1.01 -1.26 -0.96 120.40 126.01 3fjs s VAL 103 Ca 0.14 -0.55 -0.04 0.00 0.00 0.00 0.00 61.98 61.53 3fjs s VAL 103 Cb -0.16 -2.45 -0.01 0.00 0.00 0.00 0.00 36.38 33.75 3fjs s VAL 103 CO 0.12 0.44 -0.03 -0.89 0.00 0.00 0.00 175.10 174.74 3fjs s THR 104 N 1.37 3.58 -0.10 3.92 2.01 -0.56 -4.25 115.64 121.62 3fjs s THR 104 Ca 0.05 -0.43 0.03 0.00 0.31 0.00 0.00 61.69 61.65 3fjs s THR 104 Cb -0.14 -2.62 0.00 0.00 0.01 0.00 0.00 72.50 69.75 3fjs s THR 104 CO -0.04 0.42 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.42 3fjs s VAL 105 N 1.30 1.86 -0.25 3.82 1.01 0.43 -1.15 120.40 127.42 3fjs s VAL 105 Ca 0.04 -0.90 -0.29 0.00 0.00 0.00 0.00 61.98 60.83 3fjs s VAL 105 Cb -0.14 -1.63 0.01 0.00 0.00 0.00 0.00 36.38 34.61 3fjs s VAL 105 CO -0.01 0.52 1.03 -0.69 0.00 0.00 0.00 175.10 175.94 3fjs s VAL 106 N 0.51 4.66 0.03 2.92 1.01 -0.54 -0.79 120.40 128.20 3fjs s VAL 106 Ca -0.16 1.93 -0.25 0.00 0.00 0.00 0.00 61.98 63.50 3fjs s VAL 106 Cb -0.17 -4.31 -0.05 0.00 0.00 0.00 0.00 36.38 31.85 3fjs s VAL 106 CO 0.06 -0.23 0.77 -0.76 0.00 0.00 0.00 175.10 174.94 3fjs s LEU 107 N 3.25 4.43 -0.42 3.92 1.43 -0.87 -3.70 118.68 126.71 3fjs s LEU 107 Ca 0.43 1.43 0.08 0.00 -1.03 0.00 0.00 54.13 55.04 3fjs s LEU 107 Cb -0.14 -3.23 0.26 0.00 0.03 0.00 0.00 46.19 43.10 3fjs s LEU 107 CO 0.08 -0.02 0.56 1.33 0.23 0.00 0.00 176.35 178.54 3fjs n VAL 108 N 2.99 -0.25 -1.95 -1.59 0.24 -1.26 -4.59 118.33 111.92 3fjs n VAL 108 Ca -0.02 -4.21 -0.32 0.00 -2.04 0.00 0.00 64.34 57.75 3fjs n VAL 108 Cb 0.50 -1.87 0.01 0.00 -1.47 0.00 0.00 33.84 31.01 3fjs n VAL 108 CO 0.00 0.00 0.00 -1.81 -2.14 0.00 0.00 176.83 172.88 3fjs s ASP 109 N -1.44 5.83 0.49 -1.34 1.01 -1.26 -4.93 116.67 115.02 3fjs s ASP 109 Ca 0.36 1.70 0.24 0.00 0.71 0.00 0.00 52.55 55.55 3fjs s ASP 109 Cb 0.18 -2.51 1.26 0.00 1.01 0.00 0.00 42.92 42.85 3fjs s ASP 109 CO -0.10 -1.14 2.01 -0.09 0.21 0.00 0.00 175.17 176.07 3fjs h ARG 110 N 0.13 0.00 0.00 8.23 2.43 -2.01 -3.46 114.38 119.70 3fjs h ARG 110 Ca -0.46 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.71 3fjs h ARG 110 Cb 1.21 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.76 3fjs h ARG 110 CO 0.58 0.17 0.00 0.41 -1.51 0.00 0.00 179.97 179.62 3fjs n GLY 111 N -0.61 3.59 2.05 2.80 0.00 -1.26 -5.16 105.19 106.60 3fjs n GLY 111 Ca -0.02 -1.46 0.00 0.00 0.00 0.00 0.00 46.02 44.54 3fjs n GLY 111 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3fjs n GLY 112 N 0.00 -2.53 3.72 -0.02 0.00 -1.26 -5.12 105.19 99.98 3fjs n GLY 112 Ca 0.00 -1.75 0.00 0.00 0.00 0.00 0.00 46.02 44.27 3fjs n GLY 112 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76