#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufg s SER 2 N 0.00 -0.19 0.20 1.61 0.01 -1.26 -5.18 113.70 108.89 1ufg s SER 2 Ca 0.00 -0.64 -0.17 0.00 1.31 0.00 0.00 55.95 56.45 1ufg s SER 2 Cb 0.00 0.59 0.02 0.00 0.21 0.00 0.00 66.02 66.84 1ufg s SER 2 CO 0.00 -1.11 0.52 -0.55 0.41 0.00 0.00 173.24 172.51 1ufg s SER 3 N -2.92 -0.23 0.14 2.44 0.15 -1.26 -5.19 113.70 106.83 1ufg s SER 3 Ca 0.13 -0.55 -0.02 0.00 0.70 0.00 0.00 55.95 56.21 1ufg s SER 3 Cb -0.01 0.58 -0.04 0.00 -1.71 0.00 0.00 66.02 64.84 1ufg s SER 3 CO 0.02 -1.07 0.09 -0.83 1.20 0.00 0.00 173.24 172.65 1ufg s GLY 4 N -2.89 0.94 -0.07 9.45 0.00 -1.26 -5.17 107.32 108.32 1ufg s GLY 4 Ca 0.11 -1.40 -0.32 0.00 0.00 0.00 0.00 44.72 43.11 1ufg s GLY 4 CO -0.01 -1.29 1.30 -0.45 0.00 0.00 0.00 173.10 172.65 1ufg s SER 5 N -3.04 -0.06 -0.07 1.64 0.15 -1.26 -5.19 113.70 105.87 1ufg s SER 5 Ca 0.24 -0.09 -0.30 0.00 0.70 0.00 0.00 55.95 56.50 1ufg s SER 5 Cb 0.07 0.13 0.11 0.00 -1.71 0.00 0.00 66.02 64.62 1ufg s SER 5 CO 0.02 -0.24 0.94 -0.55 1.20 0.00 0.00 173.24 174.61 1ufg s SER 6 N -2.81 -0.36 0.00 5.45 0.15 -1.26 -5.18 113.70 109.69 1ufg s SER 6 Ca 0.13 0.15 0.00 0.00 0.70 0.00 0.00 55.95 56.94 1ufg s SER 6 Cb 0.04 0.35 0.00 0.00 -1.71 0.00 0.00 66.02 64.70 1ufg s SER 6 CO -0.04 -0.50 0.00 0.61 1.20 0.00 0.00 173.24 174.50 1ufg n GLY 7 N 0.12 -1.76 3.20 9.45 0.00 -1.26 -5.17 105.19 109.77 1ufg n GLY 7 Ca -0.09 -1.12 -0.12 0.00 0.00 0.00 0.00 46.02 44.69 1ufg n GLY 7 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ufg s GLN 8 N -1.59 0.93 0.01 1.61 -0.21 -1.26 -5.16 119.66 113.99 1ufg s GLN 8 Ca 0.00 -1.38 -0.29 0.00 0.02 0.00 0.00 55.36 53.71 1ufg s GLN 8 Cb 0.00 -0.37 0.11 0.00 1.00 0.00 0.00 33.01 33.74 1ufg s GLN 8 CO 0.00 0.02 1.26 -1.54 -2.12 0.00 0.00 175.29 172.90 1ufg s SER 9 N -3.10 -0.03 0.58 5.90 1.04 -1.26 -5.16 113.70 111.68 1ufg s SER 9 Ca 0.14 -0.22 0.00 0.00 0.48 0.00 0.00 55.95 56.35 1ufg s SER 9 Cb 0.04 0.19 0.00 0.00 0.10 0.00 0.00 66.02 66.36 1ufg s SER 9 CO -0.03 -0.37 0.00 0.00 0.98 0.00 0.00 173.24 173.82 1ufg n GLN 10 N -0.67 -4.25 0.00 4.02 6.02 -1.26 -5.08 117.38 116.16 1ufg n GLN 10 Ca -0.03 3.27 0.00 0.00 -0.01 0.00 0.00 57.00 60.23 1ufg n GLN 10 Cb 0.61 -4.01 0.00 0.00 1.02 0.00 0.00 30.24 27.86 1ufg n GLN 10 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1ufg n GLY 11 N -2.28 1.11 3.65 1.08 0.00 -1.26 -5.19 105.19 102.29 1ufg n GLY 11 Ca 0.00 0.39 -0.09 0.00 0.00 0.00 0.00 46.02 46.32 1ufg n GLY 11 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1ufg s GLY 12 N 0.00 -0.14 0.23 -0.02 0.00 -1.26 -5.19 107.32 100.95 1ufg s GLY 12 Ca 0.00 -0.18 -0.21 0.00 0.00 0.00 0.00 44.72 44.33 1ufg s GLY 12 CO 0.00 -0.14 0.98 -0.32 0.00 0.00 0.00 173.10 173.62 1ufg s GLY 13 N -2.88 0.16 0.26 0.20 0.00 -1.26 -5.19 107.32 98.62 1ufg s GLY 13 Ca 0.10 -0.42 0.01 0.00 0.00 0.00 0.00 44.72 44.41 1ufg s GLY 13 CO 0.00 1.84 0.10 -0.45 0.00 0.00 0.00 173.10 174.60 1ufg s SER 14 N -3.33 1.21 -0.20 1.64 0.15 -1.26 -5.17 113.70 106.74 1ufg s SER 14 Ca 0.20 -1.40 -0.26 0.00 0.70 0.00 0.00 55.95 55.19 1ufg s SER 14 Cb -0.03 0.19 0.07 0.00 -1.71 0.00 0.00 66.02 64.54 1ufg s SER 14 CO 0.07 -0.75 0.70 0.54 1.20 0.00 0.00 173.24 174.99 1ufg s VAL 15 N -3.75 0.00 0.62 4.45 0.11 -1.26 -5.17 120.40 115.41 1ufg s VAL 15 Ca 0.38 -0.00 -0.09 0.00 -2.93 0.00 0.00 61.98 59.33 1ufg s VAL 15 Cb 0.08 -0.99 -0.01 0.00 -1.53 0.00 0.00 36.38 33.93 1ufg s VAL 15 CO 0.14 -0.00 0.99 0.42 -3.33 0.00 0.00 175.10 173.32 1ufg s THR 16 N -0.08 4.15 0.33 5.04 -4.23 -1.26 -5.09 115.64 114.51 1ufg s THR 16 Ca -0.03 0.49 -0.11 0.00 -1.18 0.00 0.00 61.69 60.86 1ufg s THR 16 Cb -0.04 -3.67 0.02 0.00 1.34 0.00 0.00 72.50 70.16 1ufg s THR 16 CO 0.04 -0.81 0.62 -0.54 -0.54 0.00 0.00 174.62 173.38 1ufg s LYS 17 N -5.14 1.95 0.09 3.99 1.02 -1.26 -5.10 119.74 115.28 1ufg s LYS 17 Ca 0.55 -1.46 0.00 0.00 0.02 0.00 0.00 55.97 55.07 1ufg s LYS 17 Cb -0.11 0.53 0.00 0.00 -0.52 0.00 0.00 37.83 37.74 1ufg s LYS 17 CO 0.50 -0.86 0.00 1.17 -0.92 0.00 0.00 175.35 175.24 1ufg n LYS 18 N -0.51 -4.20 -3.50 1.68 4.81 -1.26 -5.09 118.16 110.09 1ufg n LYS 18 Ca -0.03 3.12 -0.14 0.00 -0.87 0.00 0.00 58.31 60.39 1ufg n LYS 18 Cb 0.61 -3.58 -0.04 0.00 0.02 0.00 0.00 35.03 32.04 1ufg n LYS 18 CO 0.00 0.00 0.00 -0.98 1.17 0.00 0.00 177.40 177.59 1ufg s ARG 19 N -1.04 1.00 0.20 1.64 3.03 -1.26 -5.17 118.95 117.35 1ufg s ARG 19 Ca 0.00 -0.02 -0.07 0.00 2.03 0.00 0.00 55.73 57.68 1ufg s ARG 19 Cb 0.00 0.47 -0.06 0.00 -1.03 0.00 0.00 34.95 34.32 1ufg s ARG 19 CO 0.00 -0.36 0.47 0.21 -1.13 0.00 0.00 175.30 174.49 1ufg s LYS 20 N -2.06 3.70 0.13 3.89 2.47 -1.26 -4.98 119.74 121.63 1ufg s LYS 20 Ca -0.04 0.07 0.00 0.00 -1.56 0.00 0.00 55.97 54.44 1ufg s LYS 20 Cb -0.00 -2.74 0.00 0.00 -1.46 0.00 0.00 37.83 33.63 1ufg s LYS 20 CO 0.00 0.37 0.00 1.28 0.16 0.00 0.00 175.35 177.16 1ufg n LEU 21 N -0.14 -0.27 -4.66 5.43 4.77 -1.26 -5.07 117.00 115.79 1ufg n LEU 21 Ca -0.01 0.23 -0.42 0.00 -0.03 0.00 0.00 56.01 55.78 1ufg n LEU 21 Cb 0.52 0.38 -0.03 0.00 -2.33 0.00 0.00 43.42 41.96 1ufg n LEU 21 CO 0.47 -0.57 1.51 -1.83 -1.33 0.00 0.00 177.39 175.64 1ufg s GLU 22 N -1.41 4.15 -0.23 3.23 1.03 -1.26 -4.94 118.70 119.28 1ufg s GLU 22 Ca 0.00 2.48 -0.28 0.00 0.03 0.00 0.00 54.97 57.20 1ufg s GLU 22 Cb 0.00 -4.03 0.15 0.00 -0.80 0.00 0.00 34.13 29.45 1ufg s GLU 22 CO 0.00 -0.90 1.14 -1.54 -1.33 0.00 0.00 175.26 172.63 1ufg s SER 23 N 3.88 -0.27 0.48 0.83 1.04 -1.26 -5.15 113.70 113.25 1ufg s SER 23 Ca 0.83 0.38 0.00 0.00 0.48 0.00 0.00 55.95 57.64 1ufg s SER 23 Cb -0.40 0.33 0.00 0.00 0.10 0.00 0.00 66.02 66.05 1ufg s SER 23 CO 0.37 -0.19 0.00 -1.20 0.98 0.00 0.00 173.24 173.20 1ufg n SER 24 N 1.10 -8.57 -2.15 7.02 7.64 -1.26 -5.01 113.62 112.39 1ufg n SER 24 Ca -0.08 1.03 -0.03 0.00 1.01 0.00 0.00 58.87 60.80 1ufg n SER 24 Cb 0.58 -4.68 -0.02 0.00 -1.01 0.00 0.00 64.21 59.08 1ufg n SER 24 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1ufg n GLU 25 N -4.28 -3.44 -3.15 1.43 1.02 -1.26 -5.07 120.64 105.89 1ufg n GLU 25 Ca -0.04 2.70 0.04 0.00 -0.02 0.00 0.00 57.16 59.84 1ufg n GLU 25 Cb 0.68 -3.75 -0.00 0.00 -0.02 0.00 0.00 31.44 28.35 1ufg n GLU 25 CO 0.00 0.00 0.00 -1.12 1.18 0.00 0.00 177.13 177.19 1ufg s SER 26 N -0.45 -1.46 0.13 1.62 0.01 -1.26 -5.16 113.70 107.13 1ufg s SER 26 Ca -0.13 0.28 -0.23 0.00 1.31 0.00 0.00 55.95 57.18 1ufg s SER 26 Cb 0.01 1.97 0.07 0.00 0.21 0.00 0.00 66.02 68.28 1ufg s SER 26 CO 0.35 -0.27 0.58 0.00 0.41 0.00 0.00 173.24 174.31 1ufg s ARG 27 N 2.85 1.23 0.17 12.44 1.70 -1.26 -5.13 118.95 130.95 1ufg s ARG 27 Ca 0.13 -0.43 -0.33 0.00 -0.47 0.00 0.00 55.73 54.63 1ufg s ARG 27 Cb -0.10 0.56 -0.16 0.00 -0.57 0.00 0.00 34.95 34.69 1ufg s ARG 27 CO -0.25 -0.52 1.16 0.45 -1.08 0.00 0.00 175.30 175.07 1ufg n SER 28 N -0.22 1.33 -3.50 -2.89 2.88 -1.26 -4.96 113.62 105.00 1ufg n SER 28 Ca -0.17 1.14 -0.16 0.00 -1.33 0.00 0.00 58.87 58.35 1ufg n SER 28 Cb 0.64 -1.22 -0.05 0.00 -0.75 0.00 0.00 64.21 62.84 1ufg n SER 28 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1ufg s SER 29 N -0.02 -0.62 0.67 -3.46 1.04 -1.26 -5.15 113.70 104.90 1ufg s SER 29 Ca 0.73 0.51 -0.18 0.00 0.48 0.00 0.00 55.95 57.49 1ufg s SER 29 Cb -0.85 0.54 -0.14 0.00 0.10 0.00 0.00 66.02 65.67 1ufg s SER 29 CO 0.52 -0.69 -0.30 0.49 0.98 0.00 0.00 173.24 174.24 1ufg n PHE 30 N 0.55 -3.50 -0.92 5.02 3.72 -1.26 -4.60 117.46 116.47 1ufg n PHE 30 Ca -0.18 0.30 -0.41 0.00 -0.05 0.00 0.00 57.45 57.11 1ufg n PHE 30 Cb 0.59 -1.62 -0.07 0.00 -0.94 0.00 0.00 39.48 37.44 1ufg n PHE 30 CO 0.00 0.00 0.00 0.45 -0.05 0.00 0.00 176.76 177.16 1ufg n SER 31 N 2.65 2.20 -4.43 4.37 2.88 0.51 -4.74 113.62 117.07 1ufg n SER 31 Ca 0.05 -2.59 -0.38 0.00 -1.33 0.00 0.00 58.87 54.61 1ufg n SER 31 Cb 0.50 -0.94 0.03 0.00 -0.75 0.00 0.00 64.21 63.05 1ufg n SER 31 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ufg n GLN 32 N 7.02 0.42 -2.79 -1.46 6.02 -1.26 -3.73 117.38 121.59 1ufg n GLN 32 Ca 0.47 0.16 -0.07 0.00 -0.01 0.00 0.00 57.00 57.56 1ufg n GLN 32 Cb 0.38 -1.55 0.02 0.00 1.02 0.00 0.00 30.24 30.10 1ufg n GLN 32 CO 0.00 0.00 0.00 0.72 -1.01 0.00 0.00 177.06 176.77 1ufg n HIS 33 N -1.60 -3.50 -3.14 1.08 8.25 0.11 -4.93 115.22 111.48 1ufg n HIS 33 Ca 0.11 -1.61 -0.23 0.00 -0.26 0.00 0.00 57.72 55.72 1ufg n HIS 33 Cb 0.47 1.44 0.00 0.00 1.12 0.00 0.00 29.99 33.02 1ufg n HIS 33 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1ufg s ALA 34 N 0.74 3.72 -0.30 -1.41 0.00 -1.26 -1.12 121.76 122.13 1ufg s ALA 34 Ca 0.31 -0.97 -0.01 0.00 0.00 0.00 0.00 51.96 51.29 1ufg s ALA 34 Cb 0.09 -2.14 0.19 0.00 0.00 0.00 0.00 23.12 21.26 1ufg s ALA 34 CO -0.13 -0.21 0.69 0.50 0.00 0.00 0.00 175.76 176.61 1ufg s ARG 35 N -4.46 0.48 0.27 0.00 6.06 0.12 -4.91 118.95 116.51 1ufg s ARG 35 Ca 0.45 0.70 -0.14 0.00 -2.50 0.00 0.00 55.73 54.23 1ufg s ARG 35 Cb -0.10 0.37 -0.08 0.00 0.06 0.00 0.00 34.95 35.20 1ufg s ARG 35 CO 0.37 -0.67 0.67 0.99 -2.50 0.00 0.00 175.30 174.16 1ufg s THR 36 N 2.87 4.74 -0.47 4.11 2.01 -1.26 -0.94 115.64 126.70 1ufg s THR 36 Ca 0.15 0.87 0.06 0.00 0.31 0.00 0.00 61.69 63.08 1ufg s THR 36 Cb -0.12 -3.66 0.18 0.00 0.01 0.00 0.00 72.50 68.91 1ufg s THR 36 CO -0.21 -0.05 0.60 -0.44 -0.69 0.00 0.00 174.62 173.83 1ufg s SER 37 N -2.14 -0.66 0.00 3.53 0.01 0.51 -4.93 113.70 110.02 1ufg s SER 37 Ca 0.49 -1.82 0.00 0.00 1.31 0.00 0.00 55.95 55.93 1ufg s SER 37 Cb -0.12 1.34 0.00 0.00 0.21 0.00 0.00 66.02 67.45 1ufg s SER 37 CO 0.19 -0.11 0.00 0.61 0.41 0.00 0.00 173.24 174.34 1ufg n GLY 38 N 3.29 -0.42 0.10 3.44 0.00 -1.24 -4.33 105.19 106.03 1ufg n GLY 38 Ca 0.18 -0.45 -0.13 0.00 0.00 0.00 0.00 46.02 45.63 1ufg n GLY 38 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ufg n ARG 39 N 0.00 0.79 -3.50 1.61 1.74 -1.26 -4.88 116.66 111.16 1ufg n ARG 39 Ca 0.00 0.07 -0.26 0.00 -0.77 0.00 0.00 57.85 56.89 1ufg n ARG 39 Cb 0.00 -1.45 -0.02 0.00 -1.02 0.00 0.00 32.46 29.96 1ufg n ARG 39 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 1ufg s VAL 40 N -2.44 5.13 -0.08 1.55 1.01 -1.26 0.29 120.40 124.59 1ufg s VAL 40 Ca -0.22 -0.32 -0.05 0.00 0.00 0.00 0.00 61.98 61.40 1ufg s VAL 40 Cb 0.07 -3.78 0.03 0.00 0.00 0.00 0.00 36.38 32.70 1ufg s VAL 40 CO 0.61 -0.35 0.19 0.00 0.00 0.00 0.00 175.10 175.54 1ufg s ALA 41 N -2.08 -0.42 -0.87 5.51 0.00 0.78 -4.54 121.76 120.14 1ufg s ALA 41 Ca 0.40 0.72 -0.26 0.00 0.00 0.00 0.00 51.96 52.82 1ufg s ALA 41 Cb -0.10 -0.45 -0.15 0.00 0.00 0.00 0.00 23.12 22.41 1ufg s ALA 41 CO 0.32 -0.14 2.31 0.08 0.00 0.00 0.00 175.76 178.32 1ufg s VAL 42 N 0.82 3.05 0.17 0.00 1.01 -1.26 -1.23 120.40 122.96 1ufg s VAL 42 Ca -0.06 -0.06 -0.25 0.00 0.00 0.00 0.00 61.98 61.62 1ufg s VAL 42 Cb -0.08 -3.32 0.02 0.00 0.00 0.00 0.00 36.38 33.01 1ufg s VAL 42 CO -0.05 -0.11 1.43 1.21 0.00 0.00 0.00 175.10 177.59 1ufg n GLU 43 N 8.68 -0.35 -3.64 2.72 0.00 -0.84 -4.68 120.64 122.52 1ufg n GLU 43 Ca 0.45 1.41 -0.04 0.00 0.00 0.00 0.00 57.16 58.98 1ufg n GLU 43 Cb 0.44 -2.08 -0.07 0.00 0.00 0.00 0.00 31.44 29.74 1ufg n GLU 43 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.13 175.13 1ufg s GLU 44 N -5.59 0.30 -0.21 5.31 2.56 -0.58 -4.98 118.70 115.51 1ufg s GLU 44 Ca -0.12 0.42 0.02 0.00 0.00 0.00 0.00 54.97 55.29 1ufg s GLU 44 Cb 0.13 0.11 0.04 0.00 2.00 0.00 0.00 34.13 36.41 1ufg s GLU 44 CO 0.60 -0.05 -0.13 0.08 -0.56 0.00 0.00 175.26 175.21 1ufg s VAL 45 N 0.61 1.89 -0.25 3.70 1.01 -1.26 0.42 120.40 126.52 1ufg s VAL 45 Ca -0.01 -1.18 -0.34 0.00 0.00 0.00 0.00 61.98 60.45 1ufg s VAL 45 Cb -0.04 -1.92 -0.10 0.00 0.00 0.00 0.00 36.38 34.31 1ufg s VAL 45 CO -0.11 0.19 2.09 -0.67 0.00 0.00 0.00 175.10 176.59 1ufg n ASP 46 N 4.59 2.75 -0.24 3.32 -0.08 -0.97 -4.80 116.55 121.12 1ufg n ASP 46 Ca -0.16 0.57 0.08 0.00 -1.51 0.00 0.00 54.79 53.77 1ufg n ASP 46 Cb 0.46 -1.35 0.34 0.00 2.34 0.00 0.00 41.12 42.92 1ufg n ASP 46 CO 0.00 0.00 0.00 1.05 0.12 0.00 0.00 177.20 178.37 1ufg h GLU 47 N 11.75 0.76 -0.20 -0.67 4.11 -1.93 0.22 114.58 128.61 1ufg h GLU 47 Ca -0.37 -0.05 0.06 0.00 0.07 0.00 0.00 59.36 59.07 1ufg h GLU 47 Cb 1.29 -0.17 -0.01 0.00 0.50 0.00 0.00 28.75 30.36 1ufg h GLU 47 CO 0.98 0.50 0.23 0.93 0.07 0.00 0.00 179.01 181.72 1ufg h GLU 48 N 0.78 0.00 -2.25 1.06 5.08 -1.87 -3.43 114.58 113.95 1ufg h GLU 48 Ca 0.38 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.74 1ufg h GLU 48 Cb 0.44 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.69 1ufg h GLU 48 CO -0.15 0.00 0.00 0.41 -1.00 0.00 0.00 179.01 178.27 1ufg n GLY 49 N -1.41 0.57 0.97 -3.84 0.00 0.77 -4.14 105.19 98.11 1ufg n GLY 49 Ca 0.02 -0.39 -0.01 0.00 0.00 0.00 0.00 46.02 45.64 1ufg n GLY 49 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1ufg n LYS 50 N -0.99 0.03 -3.92 1.61 5.02 -1.26 -3.52 118.16 115.14 1ufg n LYS 50 Ca 0.00 0.01 -0.08 0.00 -2.02 0.00 0.00 58.31 56.22 1ufg n LYS 50 Cb 0.38 -0.55 -0.08 0.00 -0.02 0.00 0.00 35.03 34.76 1ufg n LYS 50 CO 0.00 0.00 0.00 -0.59 -0.52 0.00 0.00 177.40 176.29 1ufg s PHE 51 N -2.03 0.25 -0.24 2.13 -0.12 -1.26 0.13 117.98 116.84 1ufg s PHE 51 Ca -0.02 -0.71 0.02 0.00 -0.05 0.00 0.00 56.93 56.18 1ufg s PHE 51 Cb 0.01 -0.15 0.05 0.00 -0.63 0.00 0.00 43.02 42.30 1ufg s PHE 51 CO 0.02 -0.49 -0.12 0.08 -0.05 0.00 0.00 175.22 174.67 1ufg s VAL 52 N -3.82 2.06 -0.16 -2.49 1.01 -0.13 -2.29 120.40 114.59 1ufg s VAL 52 Ca 0.05 -1.46 -0.17 0.00 0.00 0.00 0.00 61.98 60.40 1ufg s VAL 52 Cb 0.05 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 34.25 1ufg s VAL 52 CO -0.10 0.06 0.44 -0.60 0.00 0.00 0.00 175.10 174.89 1ufg s ARG 53 N 1.17 4.27 -0.07 2.72 3.52 0.17 -0.36 118.95 130.36 1ufg s ARG 53 Ca -0.06 0.33 0.01 0.00 -0.13 0.00 0.00 55.73 55.88 1ufg s ARG 53 Cb -0.19 -3.48 0.02 0.00 -1.56 0.00 0.00 34.95 29.74 1ufg s ARG 53 CO -0.06 0.07 -0.10 -0.51 -0.81 0.00 0.00 175.30 173.89 1ufg s LEU 54 N 0.93 1.49 0.08 -0.88 1.43 0.43 -1.53 118.68 120.63 1ufg s LEU 54 Ca 0.23 -0.28 0.09 0.00 -1.03 0.00 0.00 54.13 53.13 1ufg s LEU 54 Cb -0.15 -0.78 -0.03 0.00 0.03 0.00 0.00 46.19 45.26 1ufg s LEU 54 CO 0.09 -0.02 -0.23 -0.60 0.23 0.00 0.00 176.35 175.82 1ufg s ARG 55 N 0.96 1.37 0.17 1.70 3.52 -0.36 0.45 118.95 126.76 1ufg s ARG 55 Ca -0.09 -1.11 -0.15 0.00 -0.13 0.00 0.00 55.73 54.25 1ufg s ARG 55 Cb -0.15 -1.62 -0.07 0.00 -1.56 0.00 0.00 34.95 31.55 1ufg s ARG 55 CO 0.00 0.40 0.58 1.21 -0.81 0.00 0.00 175.30 176.68 1ufg s ASN 56 N -1.58 6.84 -0.09 -2.12 3.84 0.30 -0.16 114.94 121.97 1ufg s ASN 56 Ca 0.09 1.12 0.10 0.00 0.21 0.00 0.00 52.86 54.38 1ufg s ASN 56 Cb -0.10 -2.31 -0.14 0.00 -0.55 0.00 0.00 41.25 38.16 1ufg s ASN 56 CO 0.03 0.06 0.07 0.29 -2.79 0.00 0.00 177.10 174.77 1ufg n LYS 57 N 0.65 1.98 -0.58 0.43 4.76 0.14 -3.74 118.16 121.80 1ufg n LYS 57 Ca -0.04 -0.02 -0.29 0.00 -2.87 0.00 0.00 58.31 55.09 1ufg n LYS 57 Cb 0.52 -1.27 0.26 0.00 -1.84 0.00 0.00 35.03 32.70 1ufg n LYS 57 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1ufg s SER 58 N -4.11 0.14 -0.00 4.39 0.15 -0.62 -4.80 113.70 108.85 1ufg s SER 58 Ca -0.05 1.08 0.15 0.00 0.70 0.00 0.00 55.95 57.83 1ufg s SER 58 Cb 0.04 -1.62 -0.18 0.00 -1.71 0.00 0.00 66.02 62.55 1ufg s SER 58 CO 0.43 -4.66 0.56 -0.46 1.20 0.00 0.00 173.24 170.32 1ufg n ASN 59 N -5.18 0.88 -4.63 5.45 6.94 -1.26 -3.51 115.26 113.96 1ufg n ASN 59 Ca 0.08 -0.66 -0.35 0.00 -0.02 0.00 0.00 54.58 53.64 1ufg n ASN 59 Cb 0.58 1.16 -0.10 0.00 -2.36 0.00 0.00 39.78 39.06 1ufg n ASN 59 CO 0.00 0.00 0.00 -1.61 -1.03 0.00 0.00 177.26 174.62 1ufg s GLU 60 N -2.55 3.97 -0.09 -3.83 0.41 -1.26 -4.64 118.70 110.71 1ufg s GLU 60 Ca 0.03 -0.35 -0.39 0.00 -0.41 0.00 0.00 54.97 53.85 1ufg s GLU 60 Cb 0.11 -3.24 -0.17 0.00 -1.78 0.00 0.00 34.13 29.05 1ufg s GLU 60 CO 0.61 0.24 1.42 -0.40 -0.49 0.00 0.00 175.26 176.65 1ufg n ASP 61 N 3.64 1.46 -4.70 -0.19 5.75 -1.26 -4.43 116.55 116.81 1ufg n ASP 61 Ca -0.16 1.12 -0.37 0.00 -0.01 0.00 0.00 54.79 55.37 1ufg n ASP 61 Cb 0.52 -1.09 -0.08 0.00 -1.03 0.00 0.00 41.12 39.45 1ufg n ASP 61 CO 0.00 0.00 0.00 -1.58 -0.11 0.00 0.00 177.20 175.51 1ufg s GLN 62 N 1.47 4.20 -0.20 0.11 2.00 0.26 -4.86 119.66 122.64 1ufg s GLN 62 Ca 0.92 0.02 -0.19 0.00 -2.00 0.00 0.00 55.36 54.10 1ufg s GLN 62 Cb -1.11 -3.48 -0.03 0.00 0.80 0.00 0.00 33.01 29.20 1ufg s GLN 62 CO 0.58 0.14 0.57 0.45 -0.50 0.00 0.00 175.29 176.52 1ufg s SER 63 N 0.72 6.61 -0.46 6.67 0.15 -1.26 0.14 113.70 126.28 1ufg s SER 63 Ca 0.15 0.74 0.04 0.00 0.70 0.00 0.00 55.95 57.57 1ufg s SER 63 Cb -0.13 -2.32 0.49 0.00 -1.71 0.00 0.00 66.02 62.35 1ufg s SER 63 CO 0.04 -0.23 1.66 0.23 1.20 0.00 0.00 173.24 176.15 1ufg n MET 64 N 4.94 2.71 -1.15 5.44 0.00 0.51 -4.79 117.12 124.78 1ufg n MET 64 Ca -0.03 -3.48 -0.25 0.00 0.00 0.00 0.00 57.70 53.93 1ufg n MET 64 Cb 0.50 -2.17 -0.10 0.00 0.00 0.00 0.00 33.22 31.45 1ufg n MET 64 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 1ufg n GLY 65 N -0.94 3.61 0.00 3.03 0.00 -1.13 -3.18 105.19 106.59 1ufg n GLY 65 Ca 0.51 -1.35 0.00 0.00 0.00 0.00 0.00 46.02 45.18 1ufg n GLY 65 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 1ufg n ASN 66 N 3.04 0.00 -4.34 1.61 5.03 -1.25 -4.50 115.26 114.85 1ufg n ASN 66 Ca 0.61 0.00 -0.37 0.00 0.87 0.00 0.00 54.58 55.69 1ufg n ASN 66 Cb 0.58 0.00 0.05 0.00 -1.02 0.00 0.00 39.78 39.39 1ufg n ASN 66 CO 0.00 0.00 0.00 0.79 -1.83 0.00 0.00 177.26 176.22 1ufg n TRP 67 N 0.00 -1.97 -4.32 3.10 7.02 -1.19 -4.51 117.44 115.57 1ufg n TRP 67 Ca 0.00 0.32 -0.18 0.00 -1.02 0.00 0.00 57.50 56.62 1ufg n TRP 67 Cb 0.00 -1.79 -0.09 0.00 -2.42 0.00 0.00 31.31 27.01 1ufg n TRP 67 CO 0.00 0.00 0.00 -0.65 -2.02 0.00 0.00 177.69 175.02 1ufg s GLN 68 N -2.22 1.55 -0.12 -0.99 1.11 0.18 -0.37 119.66 118.80 1ufg s GLN 68 Ca 0.60 -1.87 -0.02 0.00 0.01 0.00 0.00 55.36 54.07 1ufg s GLN 68 Cb -0.36 -0.07 0.04 0.00 -1.01 0.00 0.00 33.01 31.61 1ufg s GLN 68 CO 0.64 -0.44 0.03 0.42 0.01 0.00 0.00 175.29 175.96 1ufg s ILE 69 N -3.66 0.26 -0.04 1.08 1.01 0.12 0.44 121.20 120.41 1ufg s ILE 69 Ca 0.36 -0.07 -0.18 0.00 0.00 0.00 0.00 60.65 60.77 1ufg s ILE 69 Cb 0.05 -0.62 -0.05 0.00 0.01 0.00 0.00 42.46 41.85 1ufg s ILE 69 CO 0.17 0.03 0.48 -0.13 0.00 0.00 0.00 174.94 175.49 1ufg s ARG 70 N 2.00 4.20 -0.12 2.79 0.52 0.12 0.34 118.95 128.80 1ufg s ARG 70 Ca 0.03 0.52 -0.02 0.00 -0.52 0.00 0.00 55.73 55.74 1ufg s ARG 70 Cb -0.14 -3.33 0.04 0.00 0.52 0.00 0.00 34.95 32.03 1ufg s ARG 70 CO -0.06 0.41 0.01 0.50 0.02 0.00 0.00 175.30 176.17 1ufg s ARG 71 N -0.22 0.69 -0.18 3.54 6.06 0.54 0.11 118.95 129.49 1ufg s ARG 71 Ca 0.26 -0.11 -0.04 0.00 -2.50 0.00 0.00 55.73 53.35 1ufg s ARG 71 Cb -0.17 -1.43 0.06 0.00 0.06 0.00 0.00 34.95 33.47 1ufg s ARG 71 CO 0.13 -0.42 0.06 -1.14 -2.50 0.00 0.00 175.30 171.43 1ufg s GLN 72 N 1.91 0.37 0.06 5.12 -0.44 -0.47 -1.08 119.66 125.14 1ufg s GLN 72 Ca 0.03 -0.25 0.06 0.00 -2.50 0.00 0.00 55.36 52.70 1ufg s GLN 72 Cb -0.14 -1.96 -0.03 0.00 -1.64 0.00 0.00 33.01 29.24 1ufg s GLN 72 CO -0.06 -0.65 -0.17 -0.80 0.50 0.00 0.00 175.29 174.11 1ufg s ASN 73 N 1.99 1.97 0.00 6.67 0.01 -1.26 -2.13 114.94 122.20 1ufg s ASN 73 Ca 0.01 -0.55 0.00 0.00 -0.71 0.00 0.00 52.86 51.61 1ufg s ASN 73 Cb -0.16 -0.12 0.00 0.00 0.41 0.00 0.00 41.25 41.38 1ufg s ASN 73 CO -0.08 0.03 0.00 0.61 -1.51 0.00 0.00 177.10 176.15 1ufg n GLY 74 N 1.59 0.50 3.35 0.66 0.00 -0.26 -3.13 105.19 107.90 1ufg n GLY 74 Ca -0.19 -0.88 -0.44 0.00 0.00 0.00 0.00 46.02 44.52 1ufg n GLY 74 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1ufg n ASP 75 N -3.97 5.12 -4.10 1.61 8.00 -1.26 -4.92 116.55 117.03 1ufg n ASP 75 Ca 0.00 -2.99 -0.16 0.00 0.71 0.00 0.00 54.79 52.35 1ufg n ASP 75 Cb 0.00 -1.58 -0.10 0.00 -0.02 0.00 0.00 41.12 39.42 1ufg n ASP 75 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 1ufg s ASP 76 N 2.65 1.02 -0.33 -2.24 1.11 -1.18 -5.11 116.67 112.58 1ufg s ASP 76 Ca 0.44 -1.47 -0.29 0.00 0.18 0.00 0.00 52.55 51.41 1ufg s ASP 76 Cb 0.01 0.34 0.00 0.00 1.07 0.00 0.00 42.92 44.34 1ufg s ASP 76 CO 0.01 -0.84 1.37 -2.16 1.18 0.00 0.00 175.17 174.73 1ufg s PRO 77 N -3.95 3.78 0.09 8.23 0.04 -1.26 -4.84 135.00 137.08 1ufg s PRO 77 Ca 0.38 1.17 -0.35 0.00 0.04 0.00 0.00 61.00 62.24 1ufg s PRO 77 Cb 0.06 -3.95 -0.14 0.00 0.04 0.00 0.00 34.50 30.52 1ufg s PRO 77 CO 0.16 -1.30 1.59 -0.11 0.04 0.00 0.00 177.00 177.38 1ufg n LEU 78 N 8.13 2.87 -4.72 -3.56 7.94 -1.26 -4.96 117.00 121.44 1ufg n LEU 78 Ca 0.16 1.07 -0.26 0.00 -1.11 0.00 0.00 56.01 55.87 1ufg n LEU 78 Cb 0.47 -1.36 -0.07 0.00 0.53 0.00 0.00 43.42 42.99 1ufg n LEU 78 CO 0.66 -0.39 -0.28 -0.04 -1.11 0.00 0.00 177.39 176.23 1ufg s MET 79 N 1.48 2.61 -0.27 1.96 -1.94 -0.24 -4.97 119.30 117.92 1ufg s MET 79 Ca 0.83 -1.02 -0.04 0.00 -1.71 0.00 0.00 55.69 53.75 1ufg s MET 79 Cb -0.74 -2.47 0.10 0.00 2.01 0.00 0.00 34.83 33.72 1ufg s MET 79 CO 0.43 0.46 0.13 0.99 -0.01 0.00 0.00 175.02 177.03 1ufg s THR 80 N -1.76 -0.09 -0.65 2.05 2.01 -1.26 -0.34 115.64 115.60 1ufg s THR 80 Ca 0.29 -0.67 -0.26 0.00 0.31 0.00 0.00 61.69 61.37 1ufg s THR 80 Cb -0.09 -0.93 0.04 0.00 0.01 0.00 0.00 72.50 71.53 1ufg s THR 80 CO 0.21 -0.66 1.13 -0.47 -0.69 0.00 0.00 174.62 174.14 1ufg s TYR 81 N 2.12 2.53 -0.33 4.92 6.14 0.15 -4.80 117.35 128.08 1ufg s TYR 81 Ca 0.08 -0.03 -0.24 0.00 0.64 0.00 0.00 57.07 57.52 1ufg s TYR 81 Cb -0.16 -4.43 0.01 0.00 0.42 0.00 0.00 41.96 37.79 1ufg s TYR 81 CO -0.33 -1.74 0.82 0.50 0.64 0.00 0.00 175.55 175.44 1ufg s ARG 82 N 4.89 3.89 1.06 4.97 3.52 -1.26 0.11 118.95 136.14 1ufg s ARG 82 Ca 0.33 0.54 -0.12 0.00 -0.13 0.00 0.00 55.73 56.35 1ufg s ARG 82 Cb -0.10 -3.76 0.23 0.00 -1.56 0.00 0.00 34.95 29.75 1ufg s ARG 82 CO 0.17 -0.78 1.07 -0.06 -0.81 0.00 0.00 175.30 174.90 1ufg s PHE 83 N 3.11 1.52 0.39 5.12 0.08 0.50 -4.97 117.98 123.72 1ufg s PHE 83 Ca 0.34 1.38 -0.24 0.00 0.12 0.00 0.00 56.93 58.52 1ufg s PHE 83 Cb -0.13 -3.18 -0.09 0.00 -0.57 0.00 0.00 43.02 39.05 1ufg s PHE 83 CO 0.15 -3.42 1.06 -1.25 -0.10 0.00 0.00 175.22 171.66 1ufg s PRO 84 N -4.57 4.20 0.00 0.24 0.04 -1.26 -4.28 135.00 129.38 1ufg s PRO 84 Ca 0.67 1.54 0.00 0.00 0.04 0.00 0.00 61.00 63.26 1ufg s PRO 84 Cb -0.24 -2.60 0.00 0.00 0.04 0.00 0.00 34.50 31.71 1ufg s PRO 84 CO 0.62 -0.12 0.53 -0.35 0.04 0.00 0.00 177.00 177.72 1ufg n PRO 85 N 0.03 0.75 -2.78 0.56 -0.04 -1.26 -2.74 135.00 129.52 1ufg n PRO 85 Ca 0.04 0.00 -0.02 0.00 -0.04 0.00 0.00 63.50 63.48 1ufg n PRO 85 Cb 0.49 -1.27 0.06 0.00 -0.04 0.00 0.00 33.50 32.75 1ufg n PRO 85 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 1ufg n LYS 86 N 0.34 1.55 -4.91 0.54 0.00 -1.26 -4.75 118.16 109.68 1ufg n LYS 86 Ca 0.00 -3.01 -0.26 0.00 -0.00 0.00 0.00 58.31 55.04 1ufg n LYS 86 Cb 0.27 -1.14 -0.16 0.00 -0.00 0.00 0.00 35.03 34.00 1ufg n LYS 86 CO 0.00 0.00 0.00 0.12 0.00 0.00 0.00 177.40 177.52 1ufg s PHE 87 N -2.86 1.75 -0.15 5.58 5.36 -1.11 -5.01 117.98 121.54 1ufg s PHE 87 Ca 0.24 -0.42 -0.03 0.00 -0.96 0.00 0.00 56.93 55.76 1ufg s PHE 87 Cb 0.37 -1.15 0.05 0.00 -0.34 0.00 0.00 43.02 41.95 1ufg s PHE 87 CO -0.04 -0.10 0.03 0.99 -1.46 0.00 0.00 175.22 174.64 1ufg s THR 88 N -0.22 0.37 -0.77 0.12 2.01 -1.26 -0.36 115.64 115.53 1ufg s THR 88 Ca 0.02 -0.26 -0.21 0.00 0.31 0.00 0.00 61.69 61.55 1ufg s THR 88 Cb -0.09 -0.79 0.10 0.00 0.01 0.00 0.00 72.50 71.72 1ufg s THR 88 CO 0.01 -0.06 1.02 -0.22 -0.69 0.00 0.00 174.62 174.67 1ufg s LEU 89 N 1.94 4.71 1.03 4.42 2.96 0.38 -4.92 118.68 129.19 1ufg s LEU 89 Ca 0.01 -1.45 -0.22 0.00 -0.22 0.00 0.00 54.13 52.26 1ufg s LEU 89 Cb -0.15 -2.40 -0.09 0.00 0.50 0.00 0.00 46.19 44.04 1ufg s LEU 89 CO -0.07 -1.27 -0.82 0.29 -1.32 0.00 0.00 176.35 173.15 1ufg n LYS 90 N 7.17 -0.44 -2.66 1.98 5.02 -1.26 -0.57 118.16 127.41 1ufg n LYS 90 Ca 0.07 -0.12 -0.41 0.00 -2.02 0.00 0.00 58.31 55.84 1ufg n LYS 90 Cb 0.47 -1.26 -0.05 0.00 -0.02 0.00 0.00 35.03 34.17 1ufg n LYS 90 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1ufg s ALA 91 N -2.10 3.31 0.00 7.82 0.00 -1.26 -2.87 121.76 126.66 1ufg s ALA 91 Ca 0.44 0.67 0.00 0.00 0.00 0.00 0.00 51.96 53.07 1ufg s ALA 91 Cb -0.04 -3.29 0.00 0.00 0.00 0.00 0.00 23.12 19.79 1ufg s ALA 91 CO 0.70 -0.04 0.00 0.41 0.00 0.00 0.00 175.76 176.83 1ufg n GLY 92 N 1.98 0.40 3.98 0.00 0.00 -1.23 -4.94 105.19 105.38 1ufg n GLY 92 Ca 0.01 0.00 -0.22 0.00 0.00 0.00 0.00 46.02 45.82 1ufg n GLY 92 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1ufg s GLN 93 N -0.62 2.28 0.05 1.61 1.11 -1.14 -4.80 119.66 118.15 1ufg s GLN 93 Ca 0.00 -0.92 -0.03 0.00 0.01 0.00 0.00 55.36 54.43 1ufg s GLN 93 Cb 0.00 -2.45 -0.03 0.00 -1.01 0.00 0.00 33.01 29.52 1ufg s GLN 93 CO 0.00 -0.93 0.02 0.54 0.01 0.00 0.00 175.29 174.92 1ufg s VAL 94 N -2.87 0.19 -0.06 1.09 0.11 -1.26 -0.54 120.40 117.05 1ufg s VAL 94 Ca 0.60 -1.52 -0.03 0.00 -2.93 0.00 0.00 61.98 58.10 1ufg s VAL 94 Cb -0.09 -1.27 0.03 0.00 -1.53 0.00 0.00 36.38 33.53 1ufg s VAL 94 CO 0.40 -0.84 0.14 0.54 -3.33 0.00 0.00 175.10 172.01 1ufg s VAL 95 N -3.45 -0.04 -0.21 2.04 0.11 0.17 -4.63 120.40 114.39 1ufg s VAL 95 Ca 0.02 0.15 -0.06 0.00 -2.93 0.00 0.00 61.98 59.17 1ufg s VAL 95 Cb 0.04 -0.23 -0.03 0.00 -1.53 0.00 0.00 36.38 34.64 1ufg s VAL 95 CO -0.08 0.06 0.02 -0.89 -3.33 0.00 0.00 175.10 170.88 1ufg s THR 96 N 0.99 4.07 -0.87 5.04 2.01 0.15 -0.43 115.64 126.61 1ufg s THR 96 Ca -0.08 -0.27 -0.05 0.00 0.31 0.00 0.00 61.69 61.60 1ufg s THR 96 Cb -0.10 -2.86 0.22 0.00 0.01 0.00 0.00 72.50 69.77 1ufg s THR 96 CO -0.05 0.40 0.77 -0.63 -0.69 0.00 0.00 174.62 174.42 1ufg s ILE 97 N 1.17 4.72 0.90 1.82 1.09 0.51 0.19 121.20 131.62 1ufg s ILE 97 Ca 0.03 -3.37 -0.11 0.00 -1.10 0.00 0.00 60.65 56.10 1ufg s ILE 97 Cb -0.14 -3.93 0.13 0.00 -1.06 0.00 0.00 42.46 37.46 1ufg s ILE 97 CO 0.02 -1.05 1.09 0.26 -0.10 0.00 0.00 174.94 175.16 1ufg s TRP 98 N -0.82 2.19 -0.04 3.97 0.52 0.16 -0.96 118.94 123.96 1ufg s TRP 98 Ca 0.24 1.35 0.03 0.00 0.02 0.00 0.00 56.10 57.74 1ufg s TRP 98 Cb -0.11 -3.16 -0.03 0.00 -1.15 0.00 0.00 33.47 29.02 1ufg s TRP 98 CO -0.09 -2.49 -0.10 0.00 0.02 0.00 0.00 176.95 174.29 1ufg s ALA 99 N -2.86 2.86 0.23 0.98 0.00 0.35 0.37 121.76 123.69 1ufg s ALA 99 Ca 0.64 -0.97 -0.10 0.00 0.00 0.00 0.00 51.96 51.53 1ufg s ALA 99 Cb -0.19 -1.09 0.34 0.00 0.00 0.00 0.00 23.12 22.18 1ufg s ALA 99 CO 0.58 0.58 1.36 0.45 0.00 0.00 0.00 175.76 178.72 1ufg n SER 100 N 2.04 -0.39 -2.71 0.00 2.88 -0.04 0.15 113.62 115.56 1ufg n SER 100 Ca -0.17 1.51 -0.27 0.00 -1.33 0.00 0.00 58.87 58.61 1ufg n SER 100 Cb 0.53 -0.42 -0.09 0.00 -0.75 0.00 0.00 64.21 63.47 1ufg n SER 100 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufg n GLY 101 N -1.51 3.77 1.19 0.46 0.00 0.46 -3.51 105.19 106.05 1ufg n GLY 101 Ca 0.12 -1.43 0.00 0.00 0.00 0.00 0.00 46.02 44.72 1ufg n GLY 101 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufg n ALA 102 N 2.86 2.67 0.00 4.61 0.00 0.12 -4.83 120.51 125.95 1ufg n ALA 102 Ca 0.61 0.00 0.00 0.00 0.00 0.00 0.00 53.44 54.05 1ufg n ALA 102 Cb 0.55 0.11 0.00 0.00 0.00 0.00 0.00 19.45 20.11 1ufg n ALA 102 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1ufg n GLY 103 N 1.87 1.48 0.00 0.00 0.00 -1.23 -5.05 105.19 102.26 1ufg n GLY 103 Ca 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.02 1ufg n GLY 103 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufg n ALA 104 N -1.49 -0.00 -3.77 4.61 0.00 -1.26 -5.09 120.51 113.51 1ufg n ALA 104 Ca 0.00 -0.00 -0.23 0.00 0.00 0.00 0.00 53.44 53.21 1ufg n ALA 104 Cb 0.00 -0.00 -0.17 0.00 0.00 0.00 0.00 19.45 19.28 1ufg n ALA 104 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1ufg s THR 105 N -0.93 0.52 -0.71 0.00 2.01 -1.26 -5.07 115.64 110.20 1ufg s THR 105 Ca 0.00 0.01 -0.25 0.00 0.31 0.00 0.00 61.69 61.76 1ufg s THR 105 Cb -0.00 -0.63 -0.13 0.00 0.01 0.00 0.00 72.50 71.75 1ufg s THR 105 CO 0.00 0.27 2.41 1.57 -0.69 0.00 0.00 174.62 178.19 1ufg n HIS 106 N 4.91 1.17 -3.22 4.92 -0.00 -1.26 -4.45 115.22 117.28 1ufg n HIS 106 Ca -0.11 0.04 -0.24 0.00 0.46 0.00 0.00 57.72 57.87 1ufg n HIS 106 Cb 0.50 -2.50 -0.06 0.00 -0.12 0.00 0.00 29.99 27.81 1ufg n HIS 106 CO 0.00 0.00 0.00 0.43 0.46 0.00 0.00 176.34 177.23 1ufg n SER 107 N 16.78 2.16 -4.79 0.26 7.64 -0.72 -4.96 113.62 130.00 1ufg n SER 107 Ca 0.46 -3.16 -0.29 0.00 1.01 0.00 0.00 58.87 56.89 1ufg n SER 107 Cb 0.44 -0.63 0.13 0.00 -1.01 0.00 0.00 64.21 63.14 1ufg n SER 107 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 1ufg s PRO 108 N -2.20 1.19 0.14 1.43 0.04 0.32 0.12 135.00 136.04 1ufg s PRO 108 Ca 0.40 0.30 0.24 0.00 0.04 0.00 0.00 61.00 61.97 1ufg s PRO 108 Cb 0.21 -1.84 0.91 0.00 0.04 0.00 0.00 34.50 33.82 1ufg s PRO 108 CO -0.08 -2.17 1.73 -0.35 0.04 0.00 0.00 177.00 176.18 1ufg n PRO 109 N -3.74 0.14 0.00 0.56 -0.04 -1.26 -4.74 135.00 125.92 1ufg n PRO 109 Ca 0.07 0.24 0.00 0.00 -0.04 0.00 0.00 63.50 63.77 1ufg n PRO 109 Cb 0.59 -1.71 0.00 0.00 -0.04 0.00 0.00 33.50 32.34 1ufg n PRO 109 CO 0.00 0.00 0.00 0.25 -0.04 0.00 0.00 175.50 175.71 1ufg n THR 110 N -1.96 0.00 -2.88 0.52 -2.24 -1.18 -4.58 114.28 101.95 1ufg n THR 110 Ca 0.04 0.83 -0.37 0.00 -2.27 0.00 0.00 64.05 62.28 1ufg n THR 110 Cb 0.30 -1.75 -0.06 0.00 -2.10 0.00 0.00 70.33 66.72 1ufg n THR 110 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1ufg s ASP 111 N -2.16 7.27 0.09 3.42 1.11 0.32 0.33 116.67 127.05 1ufg s ASP 111 Ca 0.00 1.71 -0.01 0.00 0.18 0.00 0.00 52.55 54.43 1ufg s ASP 111 Cb 0.00 -2.53 -0.04 0.00 1.07 0.00 0.00 42.92 41.42 1ufg s ASP 111 CO 0.00 -0.02 0.00 -0.76 1.18 0.00 0.00 175.17 175.57 1ufg s LEU 112 N -1.97 2.19 -0.08 1.23 1.43 0.52 0.12 118.68 122.11 1ufg s LEU 112 Ca 0.47 -1.09 -0.00 0.00 -1.03 0.00 0.00 54.13 52.48 1ufg s LEU 112 Cb -0.18 0.22 0.02 0.00 0.03 0.00 0.00 46.19 46.28 1ufg s LEU 112 CO 0.23 -0.65 -0.04 -0.69 0.23 0.00 0.00 176.35 175.43 1ufg s VAL 113 N -3.95 0.69 -0.75 -1.59 1.01 -1.26 0.35 120.40 114.91 1ufg s VAL 113 Ca 0.15 -0.11 -0.23 0.00 0.00 0.00 0.00 61.98 61.79 1ufg s VAL 113 Cb 0.08 -0.76 0.07 0.00 0.00 0.00 0.00 36.38 35.77 1ufg s VAL 113 CO -0.05 0.30 1.08 0.86 0.00 0.00 0.00 175.10 177.30 1ufg s TRP 114 N 1.61 2.67 -0.05 5.22 -0.00 0.16 -4.83 118.94 123.71 1ufg s TRP 114 Ca 0.01 -0.63 -0.22 0.00 -0.00 0.00 0.00 56.10 55.26 1ufg s TRP 114 Cb -0.13 -4.38 -0.31 0.00 -0.00 0.00 0.00 33.47 28.65 1ufg s TRP 114 CO -0.05 -1.72 0.89 0.87 -0.00 0.00 0.00 176.95 176.94 1ufg h LYS 115 N 9.55 0.28 -0.99 5.86 1.57 -1.95 -0.06 116.57 130.83 1ufg h LYS 115 Ca -0.18 -0.49 0.36 0.00 -1.87 0.00 0.00 60.65 58.48 1ufg h LYS 115 Cb 1.05 0.18 -0.17 0.00 0.08 0.00 0.00 32.23 33.38 1ufg h LYS 115 CO 1.21 1.23 0.50 0.00 -0.57 0.00 0.00 179.45 181.82 1ufg h ALA 116 N 0.08 1.96 -0.93 3.86 0.00 -2.01 -3.40 119.26 118.82 1ufg h ALA 116 Ca -0.14 0.24 -0.54 0.00 0.00 0.00 0.00 54.91 54.48 1ufg h ALA 116 Cb 1.61 0.28 -0.03 0.00 0.00 0.00 0.00 17.79 19.65 1ufg h ALA 116 CO 0.14 -0.75 -0.30 -0.65 0.00 0.00 0.00 179.25 177.70 1ufg s GLN 117 N -5.64 2.35 -0.03 0.00 -1.52 -1.24 -5.05 119.66 108.54 1ufg s GLN 117 Ca -0.10 -1.80 0.05 0.00 -1.95 0.00 0.00 55.36 51.56 1ufg s GLN 117 Cb 0.32 -2.27 -0.08 0.00 -0.22 0.00 0.00 33.01 30.76 1ufg s GLN 117 CO 0.78 -0.51 0.08 0.27 -0.25 0.00 0.00 175.29 175.66 1ufg n ASN 118 N -1.76 3.72 -3.54 5.90 0.23 -1.26 -3.99 115.26 114.55 1ufg n ASN 118 Ca 0.03 0.00 -0.17 0.00 -0.53 0.00 0.00 54.58 53.91 1ufg n ASN 118 Cb 0.63 0.98 -0.06 0.00 -2.08 0.00 0.00 39.78 39.25 1ufg n ASN 118 CO 0.00 0.00 0.00 0.28 -0.93 0.00 0.00 177.26 176.61 1ufg s THR 119 N -2.27 0.00 0.14 5.53 -1.32 -1.26 0.17 115.64 116.63 1ufg s THR 119 Ca -0.02 0.00 -0.12 0.00 -1.21 0.00 0.00 61.69 60.33 1ufg s THR 119 Cb 0.03 -1.00 -0.02 0.00 -1.51 0.00 0.00 72.50 70.00 1ufg s THR 119 CO 0.22 0.00 1.53 -0.50 -2.21 0.00 0.00 174.62 173.66 1ufg h TRP 120 N 3.18 0.97 0.00 9.09 4.06 -1.84 -3.49 115.95 127.92 1ufg h TRP 120 Ca -0.26 -0.23 0.00 0.00 2.06 0.00 0.00 58.89 60.46 1ufg h TRP 120 Cb 1.15 -0.23 0.00 0.00 -1.00 0.00 0.00 29.16 29.07 1ufg h TRP 120 CO 0.37 0.99 0.00 0.41 -3.56 0.00 0.00 178.44 176.65 1ufg n GLY 121 N -0.13 4.51 0.32 1.49 0.00 -1.26 -4.89 105.19 105.24 1ufg n GLY 121 Ca -0.01 -1.04 -0.03 0.00 0.00 0.00 0.00 46.02 44.94 1ufg n GLY 121 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufg n GLY 123 N 4.45 3.27 0.24 0.00 0.00 -1.26 -4.54 105.19 107.35 1ufg n GLY 123 Ca -0.01 -1.79 0.01 0.00 0.00 0.00 0.00 46.02 44.22 1ufg n GLY 123 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1ufg h SER 124 N 0.00 0.23 -3.62 1.61 4.64 -1.94 -3.38 113.55 111.09 1ufg h SER 124 Ca 0.00 0.08 -0.62 0.00 -0.47 0.00 0.00 61.79 60.78 1ufg h SER 124 Cb 0.00 0.06 -0.13 0.00 -0.31 0.00 0.00 62.40 62.02 1ufg h SER 124 CO 0.00 0.13 -0.13 -0.94 -0.87 0.00 0.00 176.83 175.03 1ufg s SER 125 N -5.39 6.37 0.04 4.97 1.04 -1.26 -0.27 113.70 119.20 1ufg s SER 125 Ca -0.13 0.43 0.02 0.00 0.48 0.00 0.00 55.95 56.75 1ufg s SER 125 Cb 0.17 -2.25 -0.03 0.00 0.10 0.00 0.00 66.02 64.02 1ufg s SER 125 CO 0.75 -0.22 -0.07 -0.76 0.98 0.00 0.00 173.24 173.92 1ufg s LEU 126 N 2.07 2.29 -0.30 2.42 1.43 0.13 -1.10 118.68 125.62 1ufg s LEU 126 Ca 0.19 -0.60 -0.05 0.00 -1.03 0.00 0.00 54.13 52.63 1ufg s LEU 126 Cb -0.16 -0.10 0.16 0.00 0.03 0.00 0.00 46.19 46.12 1ufg s LEU 126 CO 0.09 -0.26 0.61 -0.60 0.23 0.00 0.00 176.35 176.42 1ufg s ARG 127 N -1.87 0.56 0.24 1.70 3.52 -0.90 -1.15 118.95 121.04 1ufg s ARG 127 Ca -0.08 1.20 0.09 0.00 -0.13 0.00 0.00 55.73 56.80 1ufg s ARG 127 Cb -0.08 0.67 -0.04 0.00 -1.56 0.00 0.00 34.95 33.94 1ufg s ARG 127 CO -0.01 -0.42 0.03 0.99 -0.81 0.00 0.00 175.30 175.09 1ufg s THR 128 N 2.86 3.70 0.07 4.11 2.01 0.44 -1.37 115.64 127.46 1ufg s THR 128 Ca 0.08 -1.70 -0.15 0.00 0.31 0.00 0.00 61.69 60.23 1ufg s THR 128 Cb -0.14 -2.95 0.02 0.00 0.01 0.00 0.00 72.50 69.45 1ufg s THR 128 CO -0.20 -0.31 0.34 0.00 -0.69 0.00 0.00 174.62 173.76 1ufg s ALA 129 N -2.14 -0.76 -0.09 7.40 0.00 0.12 -0.29 121.76 126.00 1ufg s ALA 129 Ca 0.31 -0.02 0.04 0.00 0.00 0.00 0.00 51.96 52.28 1ufg s ALA 129 Cb -0.07 0.44 0.00 0.00 0.00 0.00 0.00 23.12 23.49 1ufg s ALA 129 CO 0.20 -0.49 -0.21 -1.17 0.00 0.00 0.00 175.76 174.10 1ufg s LEU 130 N -2.34 1.96 0.05 0.00 2.96 0.02 0.13 118.68 121.46 1ufg s LEU 130 Ca -0.02 -0.48 0.04 0.00 -0.22 0.00 0.00 54.13 53.46 1ufg s LEU 130 Cb 0.01 -1.23 -0.04 0.00 0.50 0.00 0.00 46.19 45.43 1ufg s LEU 130 CO -0.06 0.13 -0.05 -0.63 -1.32 0.00 0.00 176.35 174.42 1ufg s ILE 131 N 0.40 3.73 0.00 6.68 -1.09 0.17 -0.74 121.20 130.35 1ufg s ILE 131 Ca -0.17 -0.91 0.00 0.00 -2.23 0.00 0.00 60.65 57.34 1ufg s ILE 131 Cb -0.17 -2.69 0.00 0.00 -1.58 0.00 0.00 42.46 38.02 1ufg s ILE 131 CO 0.07 0.26 0.00 -0.46 -1.23 0.00 0.00 174.94 173.59 1ufg n ASN 132 N 1.11 0.03 -0.22 3.58 0.23 -0.57 0.51 115.26 119.94 1ufg n ASN 132 Ca -0.14 -0.64 -0.06 0.00 -0.53 0.00 0.00 54.58 53.21 1ufg n ASN 132 Cb 0.52 0.00 -0.05 0.00 -2.08 0.00 0.00 39.78 38.17 1ufg n ASN 132 CO 0.00 0.00 0.00 -1.54 -0.93 0.00 0.00 177.26 174.79 1ufg n SER 133 N -1.91 -0.56 -4.88 0.53 3.41 -1.26 -4.27 113.62 104.68 1ufg n SER 133 Ca 0.00 1.23 -0.30 0.00 -0.26 0.00 0.00 58.87 59.54 1ufg n SER 133 Cb 0.00 -0.27 0.02 0.00 -0.26 0.00 0.00 64.21 63.71 1ufg n SER 133 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 1ufg s THR 134 N -4.54 4.16 -0.57 6.66 -1.32 -1.26 -4.69 115.64 114.08 1ufg s THR 134 Ca -0.06 0.56 -0.14 0.00 -1.21 0.00 0.00 61.69 60.83 1ufg s THR 134 Cb 0.06 -3.68 -0.13 0.00 -1.51 0.00 0.00 72.50 67.24 1ufg s THR 134 CO 0.33 -0.85 1.78 0.61 -2.21 0.00 0.00 174.62 174.27 1ufg n GLY 135 N -2.77 2.30 2.86 6.08 0.00 -1.26 -4.76 105.19 107.64 1ufg n GLY 135 Ca 0.06 -0.85 -0.12 0.00 0.00 0.00 0.00 46.02 45.10 1ufg n GLY 135 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1ufg s GLU 136 N 4.75 -0.00 0.15 1.61 2.12 -1.26 -5.03 118.70 121.04 1ufg s GLU 136 Ca 0.43 0.03 -0.26 0.00 0.36 0.00 0.00 54.97 55.52 1ufg s GLU 136 Cb 0.11 -0.03 -0.08 0.00 0.26 0.00 0.00 34.13 34.39 1ufg s GLU 136 CO 0.08 -0.02 0.82 -2.00 -0.54 0.00 0.00 175.26 173.60 1ufg s GLU 137 N 0.12 4.62 -0.11 4.30 2.12 -1.26 -1.52 118.70 126.98 1ufg s GLU 137 Ca -0.01 1.23 0.09 0.00 0.36 0.00 0.00 54.97 56.63 1ufg s GLU 137 Cb -0.01 -3.29 -0.13 0.00 0.26 0.00 0.00 34.13 30.95 1ufg s GLU 137 CO -0.00 0.48 0.02 1.33 -0.54 0.00 0.00 175.26 176.54 1ufg n VAL 138 N 1.89 0.76 -3.86 3.70 0.24 0.08 -4.94 118.33 116.20 1ufg n VAL 138 Ca -0.04 -0.44 -0.09 0.00 -2.04 0.00 0.00 64.34 61.73 1ufg n VAL 138 Cb 0.49 -0.75 -0.08 0.00 -1.47 0.00 0.00 33.84 32.03 1ufg n VAL 138 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1ufg s ALA 139 N -2.27 -0.26 -0.01 2.33 0.00 -1.24 0.19 121.76 120.52 1ufg s ALA 139 Ca -0.07 -0.53 -0.05 0.00 0.00 0.00 0.00 51.96 51.31 1ufg s ALA 139 Cb 0.03 0.42 -0.00 0.00 0.00 0.00 0.00 23.12 23.58 1ufg s ALA 139 CO 0.43 -0.46 0.10 0.00 0.00 0.00 0.00 175.76 175.83 1ufg s MET 140 N -3.48 0.38 -0.35 0.00 0.23 -0.12 -0.80 119.30 115.16 1ufg s MET 140 Ca 0.02 -0.31 0.00 0.00 -1.03 0.00 0.00 55.69 54.37 1ufg s MET 140 Cb 0.03 0.16 0.11 0.00 -1.53 0.00 0.00 34.83 33.60 1ufg s MET 140 CO -0.09 -0.08 0.14 0.50 -2.03 0.00 0.00 175.02 173.46 1ufg s ARG 141 N -1.08 0.87 0.20 3.16 3.52 0.60 0.15 118.95 126.37 1ufg s ARG 141 Ca -0.12 -1.36 -0.13 0.00 -0.13 0.00 0.00 55.73 54.00 1ufg s ARG 141 Cb -0.07 -2.06 -0.07 0.00 -1.56 0.00 0.00 34.95 31.19 1ufg s ARG 141 CO 0.01 -1.05 0.58 0.21 -0.81 0.00 0.00 175.30 174.24 1ufg s LYS 142 N 1.23 3.94 -0.21 5.12 2.20 -0.27 -0.42 119.74 131.32 1ufg s LYS 142 Ca 0.12 0.46 -0.06 0.00 -0.36 0.00 0.00 55.97 56.13 1ufg s LYS 142 Cb -0.20 -2.78 0.10 0.00 -1.51 0.00 0.00 37.83 33.45 1ufg s LYS 142 CO -0.16 0.38 0.43 -0.51 -0.36 0.00 0.00 175.35 175.13 1ufg s LEU 143 N -2.36 -0.69 -0.13 5.43 1.02 -0.30 0.07 118.68 121.72 1ufg s LEU 143 Ca 0.43 0.88 0.00 0.00 0.02 0.00 0.00 54.13 55.46 1ufg s LEU 143 Cb -0.13 1.38 0.02 0.00 0.02 0.00 0.00 46.19 47.48 1ufg s LEU 143 CO 0.20 -0.24 -0.12 -0.69 0.02 0.00 0.00 176.35 175.52 1ufg s VAL 144 N 2.62 1.36 0.20 -1.59 1.01 -1.24 0.20 120.40 122.96 1ufg s VAL 144 Ca 0.01 -0.50 -0.30 0.00 0.00 0.00 0.00 61.98 61.19 1ufg s VAL 144 Cb -0.13 -1.31 -0.08 0.00 0.00 0.00 0.00 36.38 34.87 1ufg s VAL 144 CO -0.14 0.42 1.03 -0.60 0.00 0.00 0.00 175.10 175.81 1ufg s ARG 145 N 1.55 4.70 -0.33 2.72 3.52 0.63 0.19 118.95 131.93 1ufg s ARG 145 Ca 0.05 1.62 -0.22 0.00 -0.13 0.00 0.00 55.73 57.04 1ufg s ARG 145 Cb -0.13 -3.28 0.00 0.00 -1.56 0.00 0.00 34.95 29.98 1ufg s ARG 145 CO -0.09 0.25 0.73 0.45 -0.81 0.00 0.00 175.30 175.83 1ufg s SER 146 N -0.52 6.56 0.15 -2.12 0.15 -1.26 -4.86 113.70 111.80 1ufg s SER 146 Ca 0.46 0.44 -0.07 0.00 0.70 0.00 0.00 55.95 57.48 1ufg s SER 146 Cb -0.28 -2.38 0.03 0.00 -1.71 0.00 0.00 66.02 61.68 1ufg s SER 146 CO 0.34 -0.62 0.37 0.61 1.20 0.00 0.00 173.24 175.15 1ufg n GLY 147 N 4.42 1.41 3.54 9.45 0.00 -1.26 -5.06 105.19 117.69 1ufg n GLY 147 Ca 0.02 -1.09 -0.36 0.00 0.00 0.00 0.00 46.02 44.58 1ufg n GLY 147 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ufg n PRO 148 N -0.26 2.41 -3.67 1.61 -0.04 -1.26 -4.83 135.00 128.96 1ufg n PRO 148 Ca -0.03 -2.85 -0.11 0.00 -0.04 0.00 0.00 63.50 60.46 1ufg n PRO 148 Cb 0.26 -3.58 -0.12 0.00 -0.04 0.00 0.00 33.50 30.02 1ufg n PRO 148 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1ufg s SER 149 N 5.24 0.02 -0.23 3.54 0.15 -1.26 -5.13 113.70 116.02 1ufg s SER 149 Ca 0.60 0.74 -0.04 0.00 0.70 0.00 0.00 55.95 57.96 1ufg s SER 149 Cb 0.02 0.88 -0.00 0.00 -1.71 0.00 0.00 66.02 65.21 1ufg s SER 149 CO 0.10 -0.23 -0.03 -0.55 1.20 0.00 0.00 173.24 173.74 1ufg s SER 150 N 2.27 4.39 0.00 5.45 0.15 -1.26 -5.16 113.70 119.54 1ufg s SER 150 Ca -0.02 -0.48 0.00 0.00 0.70 0.00 0.00 55.95 56.16 1ufg s SER 150 Cb -0.11 -1.75 0.00 0.00 -1.71 0.00 0.00 66.02 62.45 1ufg s SER 150 CO -0.10 -0.05 0.11 0.61 1.20 0.00 0.00 173.24 175.00