#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx s SER 2 N 0.00 5.80 0.00 1.61 0.01 -1.26 -5.08 113.70 114.79 1ufx s SER 2 Ca 0.00 -0.55 -0.16 0.00 1.31 0.00 0.00 55.95 56.55 1ufx s SER 2 Cb 0.00 -2.07 -0.06 0.00 0.21 0.00 0.00 66.02 64.11 1ufx s SER 2 CO 0.00 -0.24 0.45 -0.44 0.41 0.00 0.00 173.24 173.41 1ufx s SER 3 N 1.65 6.85 0.00 2.44 0.01 -1.26 -4.92 113.70 118.48 1ufx s SER 3 Ca 0.05 1.01 0.00 0.00 1.31 0.00 0.00 55.95 58.32 1ufx s SER 3 Cb -0.17 -2.28 0.00 0.00 0.21 0.00 0.00 66.02 63.78 1ufx s SER 3 CO 0.08 0.28 0.00 0.61 0.41 0.00 0.00 173.24 174.63 1ufx n GLY 4 N 1.94 1.70 3.73 3.44 0.00 -1.26 -5.17 105.19 109.58 1ufx n GLY 4 Ca -0.13 -0.39 -0.22 0.00 0.00 0.00 0.00 46.02 45.28 1ufx n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ufx s SER 5 N 0.00 4.98 -0.33 1.61 0.01 -1.26 -5.04 113.70 113.68 1ufx s SER 5 Ca 0.00 -0.49 -0.41 0.00 1.31 0.00 0.00 55.95 56.36 1ufx s SER 5 Cb 0.00 -1.07 -0.16 0.00 0.21 0.00 0.00 66.02 65.00 1ufx s SER 5 CO 0.00 -0.05 1.79 -1.20 0.41 0.00 0.00 173.24 174.19 1ufx n SER 6 N -1.05 2.12 0.00 2.44 7.64 -1.26 -4.87 113.62 118.64 1ufx n SER 6 Ca -0.07 1.01 0.00 0.00 1.01 0.00 0.00 58.87 60.82 1ufx n SER 6 Cb 0.59 -1.10 0.00 0.00 -1.01 0.00 0.00 64.21 62.69 1ufx n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ufx n GLY 7 N 4.59 0.92 2.78 0.23 0.00 -1.26 -4.91 105.19 107.54 1ufx n GLY 7 Ca 0.30 -0.70 -0.29 0.00 0.00 0.00 0.00 46.02 45.34 1ufx n GLY 7 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1ufx s THR 8 N -2.00 0.83 -0.15 2.61 2.01 0.54 -4.95 115.64 114.53 1ufx s THR 8 Ca 0.00 -0.89 -0.29 0.00 0.31 0.00 0.00 61.69 60.82 1ufx s THR 8 Cb 0.00 -1.34 -0.02 0.00 0.01 0.00 0.00 72.50 71.15 1ufx s THR 8 CO 0.00 -0.29 1.33 -0.22 -0.69 0.00 0.00 174.62 174.75 1ufx s LEU 9 N 1.70 4.20 -0.08 4.42 1.98 -1.26 -0.76 118.68 128.88 1ufx s LEU 9 Ca 0.00 1.77 0.02 0.00 -2.89 0.00 0.00 54.13 53.03 1ufx s LEU 9 Cb -0.18 -3.54 -0.02 0.00 0.66 0.00 0.00 46.19 43.12 1ufx s LEU 9 CO -0.11 -0.80 -0.14 -0.69 -1.89 0.00 0.00 176.35 172.72 1ufx s VAL 10 N 3.61 3.06 -0.46 1.68 1.01 0.21 -4.95 120.40 124.56 1ufx s VAL 10 Ca 0.58 -0.70 -0.09 0.00 0.00 0.00 0.00 61.98 61.77 1ufx s VAL 10 Cb -0.23 -2.23 0.11 0.00 0.00 0.00 0.00 36.38 34.03 1ufx s VAL 10 CO 0.17 0.57 0.32 -0.60 0.00 0.00 0.00 175.10 175.56 1ufx s ARG 11 N -0.37 2.47 -0.58 2.72 3.52 -1.26 -0.16 118.95 125.29 1ufx s ARG 11 Ca 0.04 -1.72 -0.18 0.00 -0.13 0.00 0.00 55.73 53.73 1ufx s ARG 11 Cb -0.12 -3.88 0.11 0.00 -1.56 0.00 0.00 34.95 29.49 1ufx s ARG 11 CO 0.02 -1.15 0.64 0.08 -0.81 0.00 0.00 175.30 174.08 1ufx s VAL 12 N 1.36 4.94 0.58 7.11 1.01 -1.06 -4.92 120.40 129.41 1ufx s VAL 12 Ca 0.05 -1.14 -0.19 0.00 0.00 0.00 0.00 61.98 60.70 1ufx s VAL 12 Cb -0.26 -4.44 -0.04 0.00 0.00 0.00 0.00 36.38 31.64 1ufx s VAL 12 CO -0.01 -1.05 1.18 -0.75 0.00 0.00 0.00 175.10 174.47 1ufx s LYS 13 N 2.36 3.11 -0.99 2.72 2.36 -1.26 -1.13 119.74 126.90 1ufx s LYS 13 Ca 0.09 1.73 -0.07 0.00 -2.55 0.00 0.00 55.97 55.17 1ufx s LYS 13 Cb -0.26 -1.96 -0.11 0.00 -1.05 0.00 0.00 37.83 34.45 1ufx s LYS 13 CO 0.05 -1.07 2.70 1.63 1.55 0.00 0.00 175.35 180.21 1ufx n LYS 14 N -1.50 2.65 0.08 4.03 5.02 0.17 -4.43 118.16 124.19 1ufx n LYS 14 Ca 0.13 -1.61 -0.18 0.00 -2.02 0.00 0.00 58.31 54.63 1ufx n LYS 14 Cb 0.50 -2.46 -0.10 0.00 -0.02 0.00 0.00 35.03 32.95 1ufx n LYS 14 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1ufx h SER 15 N 5.08 0.70 -3.34 4.39 0.87 -1.89 -3.44 113.55 115.92 1ufx h SER 15 Ca 0.57 -0.62 -0.55 0.00 -1.23 0.00 0.00 61.79 59.96 1ufx h SER 15 Cb 0.48 -0.22 -0.03 0.00 -0.44 0.00 0.00 62.40 62.19 1ufx h SER 15 CO 1.30 1.44 0.47 0.00 -0.53 0.00 0.00 176.83 179.50 1ufx s ALA 16 N -3.06 3.28 0.61 6.23 0.00 -1.26 -4.89 121.76 122.66 1ufx s ALA 16 Ca -0.07 0.46 0.26 0.00 0.00 0.00 0.00 51.96 52.60 1ufx s ALA 16 Cb 0.07 -3.39 1.08 0.00 0.00 0.00 0.00 23.12 20.88 1ufx s ALA 16 CO 0.90 -0.41 1.50 0.00 0.00 0.00 0.00 175.76 177.75 1ufx h ALA 17 N 6.95 2.58 -2.72 0.00 0.00 -1.89 -3.41 119.26 120.76 1ufx h ALA 17 Ca -0.36 -0.03 -0.10 0.00 0.00 0.00 0.00 54.91 54.42 1ufx h ALA 17 Cb 1.18 0.06 -0.11 0.00 0.00 0.00 0.00 17.79 18.92 1ufx h ALA 17 CO 0.80 -1.31 -0.27 0.95 0.00 0.00 0.00 179.25 179.42 1ufx s THR 18 N -4.45 0.02 -0.17 0.00 -4.23 -1.26 -5.13 115.64 100.41 1ufx s THR 18 Ca -0.03 -1.49 -0.09 0.00 -1.18 0.00 0.00 61.69 58.90 1ufx s THR 18 Cb 0.13 -2.11 -0.05 0.00 1.34 0.00 0.00 72.50 71.81 1ufx s THR 18 CO 0.45 -0.11 0.14 -0.22 -0.54 0.00 0.00 174.62 174.35 1ufx s LEU 19 N -3.02 4.26 -0.43 4.79 2.96 -1.26 -3.59 118.68 122.39 1ufx s LEU 19 Ca 0.23 0.32 0.03 0.00 -0.22 0.00 0.00 54.13 54.48 1ufx s LEU 19 Cb 0.02 -2.11 0.15 0.00 0.50 0.00 0.00 46.19 44.76 1ufx s LEU 19 CO 0.06 0.24 0.30 -0.83 -1.32 0.00 0.00 176.35 174.80 1ufx s GLY 20 N -0.02 1.39 0.02 7.98 0.00 -1.26 -4.95 107.32 110.47 1ufx s GLY 20 Ca 0.10 -2.46 0.02 0.00 0.00 0.00 0.00 44.72 42.39 1ufx s GLY 20 CO 0.00 1.87 -0.08 -0.26 0.00 0.00 0.00 173.10 174.64 1ufx s ILE 21 N 0.26 0.57 0.05 0.90 -4.36 -1.26 -1.96 121.20 115.40 1ufx s ILE 21 Ca 0.24 -0.63 0.08 0.00 -0.26 0.00 0.00 60.65 60.09 1ufx s ILE 21 Cb -0.11 -0.55 -0.03 0.00 1.25 0.00 0.00 42.46 43.02 1ufx s ILE 21 CO -0.09 -0.06 -0.24 0.00 0.24 0.00 0.00 174.94 174.80 1ufx s ALA 22 N -0.65 2.01 0.31 2.27 0.00 -0.13 -4.99 121.76 120.57 1ufx s ALA 22 Ca -0.02 -1.19 0.01 0.00 0.00 0.00 0.00 51.96 50.77 1ufx s ALA 22 Cb -0.06 -0.39 -0.02 0.00 0.00 0.00 0.00 23.12 22.65 1ufx s ALA 22 CO 0.00 0.46 0.33 0.96 0.00 0.00 0.00 175.76 177.51 1ufx s ILE 23 N -0.84 0.00 -0.00 0.00 -4.36 -1.26 -1.78 121.20 112.96 1ufx s ILE 23 Ca 0.10 -1.83 -0.27 0.00 -0.26 0.00 0.00 60.65 58.38 1ufx s ILE 23 Cb -0.09 -2.53 0.06 0.00 1.25 0.00 0.00 42.46 41.15 1ufx s ILE 23 CO 0.02 0.00 0.62 -1.83 0.24 0.00 0.00 174.94 173.99 1ufx s GLU 24 N -3.48 1.06 0.00 0.37 -1.05 -0.82 -4.80 118.70 109.98 1ufx s GLU 24 Ca 0.36 0.04 0.00 0.00 -0.15 0.00 0.00 54.97 55.22 1ufx s GLU 24 Cb 0.02 0.50 0.00 0.00 -0.44 0.00 0.00 34.13 34.21 1ufx s GLU 24 CO 0.21 -0.36 0.00 0.41 0.95 0.00 0.00 175.26 176.47 1ufx n GLY 25 N 0.66 0.11 0.00 -3.83 0.00 -1.26 -2.18 105.19 98.69 1ufx n GLY 25 Ca -0.19 -1.76 0.00 0.00 0.00 0.00 0.00 46.02 44.07 1ufx n GLY 25 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ufx n GLY 26 N 0.00 4.20 0.31 -0.02 0.00 -1.03 -3.60 105.19 105.06 1ufx n GLY 26 Ca 0.00 -1.40 0.09 0.00 0.00 0.00 0.00 46.02 44.71 1ufx n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufx h ALA 27 N 0.00 1.55 0.18 4.61 0.00 -1.43 0.06 119.26 124.23 1ufx h ALA 27 Ca 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 1ufx h ALA 27 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1ufx h ALA 27 CO 0.00 -0.55 -0.08 -2.95 0.00 0.00 0.00 179.25 175.66 1ufx h ASN 28 N 0.00 -0.20 -3.73 0.00 -1.07 -1.88 -3.46 115.58 105.24 1ufx h ASN 28 Ca 0.00 -0.30 -0.44 0.00 0.07 0.00 0.00 56.30 55.64 1ufx h ASN 28 Cb 1.15 0.05 0.17 0.00 -2.07 0.00 0.00 38.32 37.62 1ufx h ASN 28 CO 0.00 0.36 0.17 0.28 0.07 0.00 0.00 177.43 178.31 1ufx s THR 29 N -3.13 1.84 0.44 6.14 -1.32 0.01 -4.89 115.64 114.72 1ufx s THR 29 Ca -0.11 0.00 0.20 0.00 -1.21 0.00 0.00 61.69 60.57 1ufx s THR 29 Cb 0.00 -2.51 0.40 0.00 -1.51 0.00 0.00 72.50 68.89 1ufx s THR 29 CO 0.40 0.00 1.84 -0.09 -2.21 0.00 0.00 174.62 174.56 1ufx h ARG 30 N -2.19 0.32 -6.14 7.08 2.43 -1.89 -3.38 114.38 110.62 1ufx h ARG 30 Ca -0.51 -0.02 -0.58 0.00 -0.81 0.00 0.00 59.98 58.06 1ufx h ARG 30 Cb 1.32 -0.07 -0.08 0.00 -0.42 0.00 0.00 29.97 30.72 1ufx h ARG 30 CO 0.48 0.21 0.70 -1.14 -1.51 0.00 0.00 179.97 178.72 1ufx s GLN 31 N -5.36 4.02 0.02 0.20 2.00 -1.26 -4.94 119.66 114.34 1ufx s GLN 31 Ca -0.08 0.90 -0.22 0.00 -2.00 0.00 0.00 55.36 53.96 1ufx s GLN 31 Cb 0.23 -3.74 -0.16 0.00 0.80 0.00 0.00 33.01 30.14 1ufx s GLN 31 CO 0.78 -0.84 1.32 -1.00 -0.50 0.00 0.00 175.29 175.05 1ufx h PRO 32 N 8.13 0.24 -6.12 1.67 0.13 -1.75 -2.73 132.00 131.56 1ufx h PRO 32 Ca -0.22 -0.12 -0.58 0.00 -0.87 0.00 0.00 66.00 64.21 1ufx h PRO 32 Cb 1.07 0.00 -0.06 0.00 0.13 0.00 0.00 31.00 32.15 1ufx h PRO 32 CO 0.99 0.65 -0.53 -0.51 -0.23 0.00 0.00 178.00 178.37 1ufx s LEU 33 N -9.15 4.02 0.35 1.56 2.01 -1.26 -2.99 118.68 113.21 1ufx s LEU 33 Ca -0.15 0.02 -0.28 0.00 0.01 0.00 0.00 54.13 53.73 1ufx s LEU 33 Cb 0.04 -2.62 -0.09 0.00 0.01 0.00 0.00 46.19 43.52 1ufx s LEU 33 CO 0.73 0.09 1.21 -2.16 1.01 0.00 0.00 176.35 177.23 1ufx s PRO 34 N -2.99 4.30 -0.10 1.29 0.04 -1.25 -4.52 135.00 131.76 1ufx s PRO 34 Ca 0.32 1.99 0.03 0.00 0.04 0.00 0.00 61.00 63.39 1ufx s PRO 34 Cb -0.11 -2.95 -0.00 0.00 0.04 0.00 0.00 34.50 31.48 1ufx s PRO 34 CO 0.25 -0.15 -0.22 0.50 0.04 0.00 0.00 177.00 177.41 1ufx s ARG 35 N -1.90 3.09 -0.01 4.56 3.52 -0.93 -1.18 118.95 126.11 1ufx s ARG 35 Ca 0.51 -0.85 -0.30 0.00 -0.13 0.00 0.00 55.73 54.96 1ufx s ARG 35 Cb -0.35 -2.35 -0.07 0.00 -1.56 0.00 0.00 34.95 30.62 1ufx s ARG 35 CO 0.45 0.19 1.77 0.42 -0.81 0.00 0.00 175.30 177.32 1ufx s ILE 36 N 0.33 3.32 -0.16 4.11 1.01 0.15 -1.94 121.20 128.02 1ufx s ILE 36 Ca -0.17 0.43 0.14 0.00 0.00 0.00 0.00 60.65 61.05 1ufx s ILE 36 Cb -0.18 -3.28 -0.20 0.00 0.01 0.00 0.00 42.46 38.82 1ufx s ILE 36 CO 0.08 -0.03 0.05 1.33 0.00 0.00 0.00 174.94 176.37 1ufx n VAL 37 N 5.43 1.12 -3.77 2.92 0.24 -0.73 -1.57 118.33 121.97 1ufx n VAL 37 Ca 0.18 -0.69 -0.13 0.00 -2.04 0.00 0.00 64.34 61.67 1ufx n VAL 37 Cb 0.42 -0.58 -0.12 0.00 -1.47 0.00 0.00 33.84 32.08 1ufx n VAL 37 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 1ufx s THR 38 N -2.40 -0.01 -0.33 3.34 2.01 -1.23 -4.83 115.64 112.18 1ufx s THR 38 Ca -0.09 0.05 0.04 0.00 0.31 0.00 0.00 61.69 62.00 1ufx s THR 38 Cb 0.05 -0.36 0.10 0.00 0.01 0.00 0.00 72.50 72.29 1ufx s THR 38 CO 0.66 0.02 0.04 -0.63 -0.69 0.00 0.00 174.62 174.02 1ufx s ILE 39 N 0.54 2.22 0.30 1.82 1.01 -1.26 -0.96 121.20 124.87 1ufx s ILE 39 Ca -0.03 -2.25 -0.30 0.00 0.00 0.00 0.00 60.65 58.07 1ufx s ILE 39 Cb -0.05 -2.62 -0.12 0.00 0.01 0.00 0.00 42.46 39.69 1ufx s ILE 39 CO -0.03 -0.55 1.58 0.00 0.00 0.00 0.00 174.94 175.95 1ufx n GLN 40 N 4.29 2.70 -0.24 2.79 1.13 -0.83 -4.88 117.38 122.34 1ufx n GLN 40 Ca 0.02 0.96 -0.02 0.00 -1.94 0.00 0.00 57.00 56.01 1ufx n GLN 40 Cb 0.42 -2.73 0.16 0.00 0.11 0.00 0.00 30.24 28.20 1ufx n GLN 40 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1ufx h ARG 41 N 4.60 1.06 -2.00 -1.09 3.08 -1.99 -2.82 114.38 115.22 1ufx h ARG 41 Ca -0.47 -0.13 -0.04 0.00 0.07 0.00 0.00 59.98 59.41 1ufx h ARG 41 Cb 1.23 -0.20 -0.01 0.00 0.08 0.00 0.00 29.97 31.06 1ufx h ARG 41 CO 0.78 0.80 -0.07 0.41 -1.07 0.00 0.00 179.97 180.82 1ufx n GLY 42 N -1.12 2.57 3.02 0.04 0.00 -1.26 -4.53 105.19 103.90 1ufx n GLY 42 Ca 0.07 -0.22 -0.13 0.00 0.00 0.00 0.00 46.02 45.74 1ufx n GLY 42 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1ufx s GLY 43 N 2.00 0.38 0.50 -0.02 0.00 -1.06 -4.40 107.32 104.72 1ufx s GLY 43 Ca 0.12 -0.57 0.29 0.00 0.00 0.00 0.00 44.72 44.57 1ufx s GLY 43 CO 0.00 -0.59 1.84 1.48 0.00 0.00 0.00 173.10 175.82 1ufx h SER 44 N 4.99 0.13 -0.33 1.64 4.64 -1.84 0.90 113.55 123.69 1ufx h SER 44 Ca -0.33 0.02 -0.00 0.00 -0.47 0.00 0.00 61.79 61.01 1ufx h SER 44 Cb 1.20 -0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.27 1ufx h SER 44 CO 0.44 0.03 0.20 0.00 -0.87 0.00 0.00 176.83 176.63 1ufx h ALA 45 N 1.53 0.42 0.76 5.18 0.00 -1.88 -2.96 119.26 122.31 1ufx h ALA 45 Ca 0.51 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.33 1ufx h ALA 45 Cb 1.78 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 19.43 1ufx h ALA 45 CO -0.08 -0.07 -0.47 1.25 0.00 0.00 0.00 179.25 179.88 1ufx h HIS 46 N 0.43 -1.24 -0.89 0.00 6.17 -0.99 -3.12 115.15 115.50 1ufx h HIS 46 Ca 0.12 -0.01 0.08 0.00 0.71 0.00 0.00 60.37 61.27 1ufx h HIS 46 Cb 0.02 0.44 -0.11 0.00 2.52 0.00 0.00 27.41 30.29 1ufx h HIS 46 CO -0.04 -0.70 -0.53 0.09 0.71 0.00 0.00 177.93 177.47 1ufx n ASN 47 N -5.60 -0.95 -4.57 3.26 3.02 -1.13 -3.18 115.26 106.11 1ufx n ASN 47 Ca -0.14 1.62 -0.28 0.00 -0.03 0.00 0.00 54.58 55.75 1ufx n ASN 47 Cb 0.48 -0.22 -0.05 0.00 -0.61 0.00 0.00 39.78 39.38 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ufx h GLY 49 N 17.65 0.00 -0.81 0.00 0.00 -1.76 -1.37 103.07 116.77 1ufx h GLY 49 Ca 0.15 0.00 0.37 0.00 0.00 0.00 0.00 47.33 47.84 1ufx h GLY 49 CO 1.22 0.00 0.50 1.46 0.00 0.00 0.00 176.54 179.72 1ufx h GLN 50 N 0.00 0.12 -7.07 4.80 7.50 -1.88 -3.39 115.11 115.19 1ufx h GLN 50 Ca 0.18 -0.01 -0.48 0.00 0.50 0.00 0.00 58.65 58.84 1ufx h GLN 50 Cb 1.69 -0.03 0.05 0.00 0.05 0.00 0.00 27.48 29.24 1ufx h GLN 50 CO -0.00 0.08 0.17 -0.51 -1.50 0.00 0.00 178.83 177.07 1ufx s LEU 51 N -10.53 3.38 0.03 1.46 1.43 -0.52 -5.11 118.68 108.83 1ufx s LEU 51 Ca -0.10 0.86 -0.16 0.00 -1.03 0.00 0.00 54.13 53.70 1ufx s LEU 51 Cb 0.32 -3.76 0.03 0.00 0.03 0.00 0.00 46.19 42.81 1ufx s LEU 51 CO 0.78 -0.86 0.36 -0.54 0.23 0.00 0.00 176.35 176.33 1ufx s LYS 52 N -4.91 0.84 -0.31 1.70 1.02 -1.26 -5.01 119.74 111.80 1ufx s LYS 52 Ca 0.51 -0.35 -0.28 0.00 0.02 0.00 0.00 55.97 55.87 1ufx s LYS 52 Cb -0.10 0.37 -0.02 0.00 -0.52 0.00 0.00 37.83 37.55 1ufx s LYS 52 CO 0.46 -0.27 1.87 0.08 -0.92 0.00 0.00 175.35 176.57 1ufx s VAL 53 N -2.22 3.39 0.00 3.17 1.01 -1.26 -2.81 120.40 121.68 1ufx s VAL 53 Ca -0.07 0.40 0.00 0.00 0.00 0.00 0.00 61.98 62.31 1ufx s VAL 53 Cb -0.02 -3.53 0.00 0.00 0.00 0.00 0.00 36.38 32.83 1ufx s VAL 53 CO -0.01 -0.34 0.00 0.61 0.00 0.00 0.00 175.10 175.36 1ufx n GLY 54 N 5.48 -0.18 3.82 4.51 0.00 -0.61 -4.99 105.19 113.22 1ufx n GLY 54 Ca 0.24 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.97 1ufx n GLY 54 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1ufx s HIS 55 N -0.78 2.18 -0.20 1.61 3.76 -1.12 -4.68 115.29 116.05 1ufx s HIS 55 Ca 0.00 0.67 -0.02 0.00 -0.15 0.00 0.00 55.06 55.56 1ufx s HIS 55 Cb 0.00 -3.58 0.06 0.00 1.11 0.00 0.00 32.58 30.17 1ufx s HIS 55 CO 0.00 -2.48 0.01 0.08 -0.85 0.00 0.00 174.74 171.51 1ufx s VAL 56 N -3.44 0.73 -0.38 -0.90 1.01 -1.26 0.31 120.40 116.47 1ufx s VAL 56 Ca 0.66 -0.67 -0.29 0.00 0.00 0.00 0.00 61.98 61.69 1ufx s VAL 56 Cb -0.11 -1.17 0.00 0.00 0.00 0.00 0.00 36.38 35.10 1ufx s VAL 56 CO 0.53 -0.16 1.44 -0.63 0.00 0.00 0.00 175.10 176.28 1ufx s ILE 57 N 1.76 3.88 -0.13 2.22 1.01 -0.33 -3.67 121.20 125.95 1ufx s ILE 57 Ca -0.02 0.92 0.19 0.00 0.00 0.00 0.00 60.65 61.74 1ufx s ILE 57 Cb -0.17 -4.12 -0.26 0.00 0.01 0.00 0.00 42.46 37.92 1ufx s ILE 57 CO -0.07 -0.66 0.36 0.18 0.00 0.00 0.00 174.94 174.74 1ufx n LEU 58 N 8.77 0.18 -3.80 2.97 4.77 0.60 -3.81 117.00 126.69 1ufx n LEU 58 Ca 0.17 0.08 -0.13 0.00 -0.03 0.00 0.00 56.01 56.10 1ufx n LEU 58 Cb 0.48 0.25 -0.10 0.00 -2.33 0.00 0.00 43.42 41.72 1ufx n LEU 58 CO 0.69 0.27 -0.07 -0.70 -1.33 0.00 0.00 177.39 176.25 1ufx s GLU 59 N -2.91 0.48 -0.12 3.23 2.12 -1.24 -0.24 118.70 120.01 1ufx s GLU 59 Ca -0.08 -0.02 -0.04 0.00 0.36 0.00 0.00 54.97 55.19 1ufx s GLU 59 Cb 0.09 0.21 0.06 0.00 0.26 0.00 0.00 34.13 34.76 1ufx s GLU 59 CO 0.85 -0.11 0.20 0.08 -0.54 0.00 0.00 175.26 175.74 1ufx s VAL 60 N -0.75 -0.31 -1.70 3.70 1.01 0.73 -1.88 120.40 121.21 1ufx s VAL 60 Ca -0.08 0.22 -0.00 0.00 0.00 0.00 0.00 61.98 62.11 1ufx s VAL 60 Cb -0.04 -0.42 0.00 0.00 0.00 0.00 0.00 36.38 35.91 1ufx s VAL 60 CO 0.02 0.05 0.06 -3.20 0.00 0.00 0.00 175.10 172.03 1ufx n ASN 61 N 5.33 -5.76 0.00 3.32 2.85 -1.16 -1.56 115.26 118.27 1ufx n ASN 61 Ca -0.05 -0.05 0.00 0.00 -0.11 0.00 0.00 54.58 54.37 1ufx n ASN 61 Cb 0.50 -4.76 0.00 0.00 1.24 0.00 0.00 39.78 36.75 1ufx n ASN 61 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1ufx n GLY 62 N -1.07 2.91 3.66 8.20 0.00 -1.26 -5.01 105.19 112.62 1ufx n GLY 62 Ca -0.23 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.37 1ufx n GLY 62 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1ufx s LEU 63 N 0.00 4.13 0.28 0.99 1.02 -0.60 -5.02 118.68 119.48 1ufx s LEU 63 Ca 0.00 1.45 -0.27 0.00 0.02 0.00 0.00 54.13 55.33 1ufx s LEU 63 Cb 0.00 -3.54 -0.09 0.00 0.02 0.00 0.00 46.19 42.57 1ufx s LEU 63 CO 0.00 -0.66 0.93 0.28 0.02 0.00 0.00 176.35 176.92 1ufx s THR 64 N 3.11 4.17 -1.27 5.49 -1.32 -1.26 -0.19 115.64 124.37 1ufx s THR 64 Ca 0.46 1.90 0.18 0.00 -1.21 0.00 0.00 61.69 63.02 1ufx s THR 64 Cb -0.16 -4.13 0.68 0.00 -1.51 0.00 0.00 72.50 67.38 1ufx s THR 64 CO 0.09 0.29 1.58 0.18 -2.21 0.00 0.00 174.62 174.54 1ufx n LEU 65 N 0.94 4.44 0.05 9.08 4.77 0.67 -4.42 117.00 132.53 1ufx n LEU 65 Ca 0.00 -2.24 0.19 0.00 -0.03 0.00 0.00 56.01 53.93 1ufx n LEU 65 Cb 0.49 -0.55 0.71 0.00 -2.33 0.00 0.00 43.42 41.73 1ufx n LEU 65 CO 0.46 0.79 1.17 0.08 -1.33 0.00 0.00 177.39 178.56 1ufx h ARG 66 N 3.91 0.00 -0.36 3.23 0.11 -1.86 -2.00 114.38 117.41 1ufx h ARG 66 Ca 0.00 0.00 -0.27 0.00 0.10 0.00 0.00 59.98 59.81 1ufx h ARG 66 Cb 1.34 0.00 -0.28 0.00 1.11 0.00 0.00 29.97 32.13 1ufx h ARG 66 CO 0.20 0.00 -0.80 0.41 0.10 0.00 0.00 179.97 179.88 1ufx n GLY 67 N -1.59 4.48 3.31 0.08 0.00 -1.26 -4.82 105.19 105.39 1ufx n GLY 67 Ca 0.08 -1.72 -0.26 0.00 0.00 0.00 0.00 46.02 44.12 1ufx n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ufx s LYS 68 N -3.02 1.30 0.25 1.61 -0.14 -0.75 -4.95 119.74 114.04 1ufx s LYS 68 Ca 0.40 -1.18 -0.07 0.00 -1.36 0.00 0.00 55.97 53.77 1ufx s LYS 68 Cb 0.38 -1.60 -0.06 0.00 -1.68 0.00 0.00 37.83 34.87 1ufx s LYS 68 CO -0.04 0.38 0.54 -1.21 -0.76 0.00 0.00 175.35 174.27 1ufx s GLU 69 N -1.78 3.70 0.25 1.68 2.02 -1.26 -2.95 118.70 120.36 1ufx s GLU 69 Ca 0.09 0.11 -0.04 0.00 0.02 0.00 0.00 54.97 55.15 1ufx s GLU 69 Cb -0.10 -2.66 0.48 0.00 0.10 0.00 0.00 34.13 31.95 1ufx s GLU 69 CO 0.04 0.27 1.34 1.58 0.02 0.00 0.00 175.26 178.51 1ufx n HIS 70 N -0.53 0.38 -0.22 1.61 -0.00 -1.24 0.19 115.22 115.42 1ufx n HIS 70 Ca -0.01 1.04 -0.09 0.00 -0.00 0.00 0.00 57.72 58.67 1ufx n HIS 70 Cb 0.53 -1.04 0.04 0.00 -0.00 0.00 0.00 29.99 29.51 1ufx n HIS 70 CO 0.00 0.00 0.00 0.07 -0.00 0.00 0.00 176.34 176.41 1ufx h ARG 71 N 0.00 1.09 -0.77 1.57 -0.00 -1.93 -1.88 114.38 112.46 1ufx h ARG 71 Ca 0.45 -0.33 -0.05 0.00 -0.00 0.00 0.00 59.98 60.05 1ufx h ARG 71 Cb 0.76 -0.11 -0.03 0.00 -0.00 0.00 0.00 29.97 30.59 1ufx h ARG 71 CO -0.86 1.04 0.28 1.49 -0.00 0.00 0.00 179.97 181.92 1ufx h GLU 72 N 1.00 1.17 0.03 0.08 4.57 0.17 -3.05 114.58 118.56 1ufx h GLU 72 Ca 0.18 -0.23 -0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1ufx h GLU 72 Cb 0.52 -0.18 0.00 0.00 -0.16 0.00 0.00 28.75 28.93 1ufx h GLU 72 CO 0.02 0.97 -0.01 0.00 -1.18 0.00 0.00 179.01 178.81 1ufx h ALA 73 N 1.15 -0.04 -1.10 2.92 0.00 -0.35 -2.52 119.26 119.32 1ufx h ALA 73 Ca 0.25 -0.16 0.34 0.00 0.00 0.00 0.00 54.91 55.34 1ufx h ALA 73 Cb 0.26 0.01 -0.13 0.00 0.00 0.00 0.00 17.79 17.93 1ufx h ALA 73 CO -0.02 -0.37 0.67 0.00 0.00 0.00 0.00 179.25 179.54 1ufx h ALA 74 N 0.61 2.23 -0.06 0.00 0.00 -1.26 0.27 119.26 121.04 1ufx h ALA 74 Ca -0.00 0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.92 1ufx h ALA 74 Cb 0.33 0.14 0.01 0.00 0.00 0.00 0.00 17.79 18.26 1ufx h ALA 74 CO 0.01 -0.79 -0.44 -0.09 0.00 0.00 0.00 179.25 177.93 1ufx h ARG 75 N 0.28 0.41 -0.21 0.00 2.43 -1.42 -2.90 114.38 112.97 1ufx h ARG 75 Ca 0.72 -0.36 0.05 0.00 -0.81 0.00 0.00 59.98 59.58 1ufx h ARG 75 Cb 1.87 0.08 -0.05 0.00 -0.42 0.00 0.00 29.97 31.45 1ufx h ARG 75 CO -0.48 1.00 -0.09 0.82 -1.51 0.00 0.00 179.97 179.72 1ufx h ILE 76 N -0.06 0.71 0.26 1.20 2.04 -0.10 -1.28 117.51 120.28 1ufx h ILE 76 Ca -0.04 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.82 1ufx h ILE 76 Cb 1.11 0.71 -0.02 0.00 -0.74 0.00 0.00 36.82 37.87 1ufx h ILE 76 CO 0.09 0.00 -0.25 0.40 0.00 0.00 0.00 178.15 178.39 1ufx h ILE 77 N -0.06 0.47 -0.70 -0.67 2.04 -1.22 -2.59 117.51 114.78 1ufx h ILE 77 Ca 0.11 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.12 1ufx h ILE 77 Cb 0.22 0.47 -0.11 0.00 -0.74 0.00 0.00 36.82 36.66 1ufx h ILE 77 CO -0.25 0.00 0.12 0.00 0.00 0.00 0.00 178.15 178.02 1ufx h ALA 78 N 0.11 0.83 -0.72 1.87 0.00 -1.28 0.25 119.26 120.33 1ufx h ALA 78 Ca -0.01 0.18 0.12 0.00 0.00 0.00 0.00 54.91 55.19 1ufx h ALA 78 Cb 0.50 0.26 -0.05 0.00 0.00 0.00 0.00 17.79 18.50 1ufx h ALA 78 CO -0.05 -0.36 0.47 0.93 0.00 0.00 0.00 179.25 180.25 1ufx h GLU 79 N 0.22 0.49 0.00 0.00 5.08 -0.87 0.13 114.58 119.63 1ufx h GLU 79 Ca 0.38 -0.03 -0.08 0.00 -1.00 0.00 0.00 59.36 58.63 1ufx h GLU 79 Cb 0.65 -0.11 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 1ufx h GLU 79 CO -0.52 0.33 -0.38 0.00 -1.00 0.00 0.00 179.01 177.44 1ufx h ALA 80 N 1.65 1.19 0.00 3.43 0.00 -0.16 -2.38 119.26 122.98 1ufx h ALA 80 Ca 0.34 -0.35 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 1ufx h ALA 80 Cb 0.63 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.36 1ufx h ALA 80 CO -0.11 0.47 -0.12 0.35 0.00 0.00 0.00 179.25 179.84 1ufx h PHE 81 N 0.00 0.12 0.85 0.00 3.57 -0.36 -3.36 116.94 117.75 1ufx h PHE 81 Ca -0.00 -0.07 -0.04 0.00 3.53 0.00 0.00 57.97 61.39 1ufx h PHE 81 Cb 0.76 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 39.49 1ufx h PHE 81 CO 0.00 0.88 -0.47 0.87 -2.23 0.00 0.00 178.31 177.36 1ufx h LYS 82 N -0.68 -1.17 -4.40 1.11 1.57 -1.32 -3.44 116.57 108.23 1ufx h LYS 82 Ca -0.02 0.08 -0.46 0.00 -1.87 0.00 0.00 60.65 58.39 1ufx h LYS 82 Cb 0.92 0.27 0.11 0.00 0.08 0.00 0.00 32.23 33.61 1ufx h LYS 82 CO 0.02 -0.78 -0.69 -2.37 -0.57 0.00 0.00 179.45 175.06 1ufx n THR 83 N -5.48 0.49 -1.13 -0.16 5.66 -0.90 -4.85 114.28 107.91 1ufx n THR 83 Ca -0.15 -0.37 -0.00 0.00 -3.05 0.00 0.00 64.05 60.48 1ufx n THR 83 Cb 0.50 0.00 0.26 0.00 -1.55 0.00 0.00 70.33 69.54 1ufx n THR 83 CO 0.00 0.00 0.00 0.29 -3.05 0.00 0.00 175.07 172.31 1ufx n LYS 84 N 0.98 2.93 0.06 1.09 5.02 -1.26 -4.52 118.16 122.46 1ufx n LYS 84 Ca 0.08 -3.02 -0.14 0.00 -2.02 0.00 0.00 58.31 53.22 1ufx n LYS 84 Cb 0.29 -1.98 -0.04 0.00 -0.02 0.00 0.00 35.03 33.28 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1ufx h ASP 85 N 1.90 0.56 -5.08 4.39 1.82 -1.92 -3.46 116.42 114.63 1ufx h ASP 85 Ca 0.16 -0.44 -0.12 0.00 -0.39 0.00 0.00 57.03 56.24 1ufx h ASP 85 Cb 1.84 -0.17 -0.17 0.00 0.68 0.00 0.00 39.33 41.50 1ufx h ASP 85 CO 0.46 1.23 -0.45 0.00 -1.61 0.00 0.00 179.24 178.88 1ufx s ARG 86 N -3.31 0.65 -0.31 0.28 1.70 -1.26 -5.04 118.95 111.66 1ufx s ARG 86 Ca -0.06 -0.68 0.03 0.00 -0.47 0.00 0.00 55.73 54.55 1ufx s ARG 86 Cb 0.09 0.26 0.48 0.00 -0.57 0.00 0.00 34.95 35.21 1ufx s ARG 86 CO 0.87 -0.18 1.64 -0.40 -1.08 0.00 0.00 175.30 176.15 1ufx n ASP 87 N 0.72 3.58 -3.81 -2.89 5.68 -1.26 -4.90 116.55 113.67 1ufx n ASP 87 Ca -0.19 -3.11 -0.07 0.00 -0.50 0.00 0.00 54.79 50.92 1ufx n ASP 87 Cb 0.59 -0.73 -0.02 0.00 -1.14 0.00 0.00 41.12 39.81 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 -1.33 0.00 0.00 177.20 175.15 1ufx s TYR 88 N -2.33 -0.21 -0.10 2.11 -0.85 -1.26 -0.65 117.35 114.06 1ufx s TYR 88 Ca 0.40 -0.20 -0.01 0.00 -0.52 0.00 0.00 57.07 56.74 1ufx s TYR 88 Cb 0.34 0.69 0.03 0.00 0.38 0.00 0.00 41.96 43.39 1ufx s TYR 88 CO 0.08 -1.14 -0.05 0.42 -1.52 0.00 0.00 175.55 173.34 1ufx s ILE 89 N -3.81 0.80 0.04 -3.49 1.01 -0.29 -4.92 121.20 110.54 1ufx s ILE 89 Ca 0.10 -0.15 -0.30 0.00 0.00 0.00 0.00 60.65 60.30 1ufx s ILE 89 Cb -0.05 -0.86 -0.07 0.00 0.01 0.00 0.00 42.46 41.49 1ufx s ILE 89 CO 0.05 0.33 1.46 -0.62 0.00 0.00 0.00 174.94 176.16 1ufx s ASP 90 N 1.78 6.78 -0.29 3.58 2.15 -1.26 -2.55 116.67 126.86 1ufx s ASP 90 Ca 0.05 2.24 0.02 0.00 0.43 0.00 0.00 52.55 55.29 1ufx s ASP 90 Cb -0.12 -2.57 0.08 0.00 -0.30 0.00 0.00 42.92 40.01 1ufx s ASP 90 CO -0.07 -0.75 0.02 -0.36 -0.17 0.00 0.00 175.17 173.84 1ufx s PHE 91 N 2.24 2.74 -0.58 -5.34 0.08 0.77 -2.98 117.98 114.90 1ufx s PHE 91 Ca 0.66 -2.21 -0.25 0.00 0.12 0.00 0.00 56.93 55.26 1ufx s PHE 91 Cb -0.34 -2.09 0.04 0.00 -0.57 0.00 0.00 43.02 40.05 1ufx s PHE 91 CO 0.29 -0.87 1.01 -1.17 -0.10 0.00 0.00 175.22 174.38 1ufx s LEU 92 N 1.27 3.96 0.21 -0.37 2.96 -0.79 -0.62 118.68 125.30 1ufx s LEU 92 Ca 0.04 -0.35 0.10 0.00 -0.22 0.00 0.00 54.13 53.70 1ufx s LEU 92 Cb -0.19 -2.82 -0.04 0.00 0.50 0.00 0.00 46.19 43.64 1ufx s LEU 92 CO -0.12 -1.34 -0.14 0.68 -1.32 0.00 0.00 176.35 174.11 1ufx s VAL 93 N 4.25 2.86 -0.20 1.68 -7.23 0.06 -0.29 120.40 121.54 1ufx s VAL 93 Ca 0.32 -1.91 -0.05 0.00 -1.81 0.00 0.00 61.98 58.53 1ufx s VAL 93 Cb -0.12 -2.43 0.07 0.00 0.56 0.00 0.00 36.38 34.46 1ufx s VAL 93 CO 0.19 -0.18 0.10 0.28 -0.31 0.00 0.00 175.10 175.18 1ufx s THR 94 N -1.88 -0.10 -0.82 5.32 -1.32 -1.24 0.20 115.64 115.81 1ufx s THR 94 Ca 0.25 -0.29 -0.28 0.00 -1.21 0.00 0.00 61.69 60.16 1ufx s THR 94 Cb -0.08 -0.67 -0.27 0.00 -1.51 0.00 0.00 72.50 69.97 1ufx s THR 94 CO 0.14 -0.38 1.99 -0.62 -2.21 0.00 0.00 174.62 173.54 1ufx n GLU 95 N 5.28 0.07 -1.57 7.08 1.02 -1.26 -4.57 120.64 126.68 1ufx n GLU 95 Ca -0.07 -1.53 -0.30 0.00 -0.02 0.00 0.00 57.16 55.24 1ufx n GLU 95 Cb 0.47 -3.59 -0.04 0.00 -0.02 0.00 0.00 31.44 28.26 1ufx n GLU 95 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 1ufx s PHE 96 N 14.91 1.10 -0.03 -0.32 0.08 -1.26 -4.88 117.98 127.57 1ufx s PHE 96 Ca 0.79 1.67 -0.12 0.00 0.12 0.00 0.00 56.93 59.38 1ufx s PHE 96 Cb -0.00 -3.55 0.02 0.00 -0.57 0.00 0.00 43.02 38.92 1ufx s PHE 96 CO 0.23 -2.27 0.27 1.21 -0.10 0.00 0.00 175.22 174.56 1ufx s ASN 97 N 11.80 -0.18 0.18 1.36 2.47 -1.26 -5.17 114.94 124.14 1ufx s ASN 97 Ca 0.96 0.15 -0.10 0.00 0.42 0.00 0.00 52.86 54.29 1ufx s ASN 97 Cb -0.16 0.36 -0.01 0.00 -1.45 0.00 0.00 41.25 40.00 1ufx s ASN 97 CO 0.21 -0.35 0.33 -0.94 -3.72 0.00 0.00 177.10 172.63 1ufx s SER 98 N -0.98 -0.00 0.00 -4.21 1.04 -1.26 -5.13 113.70 103.15 1ufx s SER 98 Ca -0.11 -0.87 0.00 0.00 0.48 0.00 0.00 55.95 55.45 1ufx s SER 98 Cb -0.05 0.47 0.00 0.00 0.10 0.00 0.00 66.02 66.54 1ufx s SER 98 CO 0.03 -0.95 0.00 0.61 0.98 0.00 0.00 173.24 173.91 1ufx n GLY 99 N -0.26 -0.79 3.57 7.32 0.00 -1.26 -4.89 105.19 108.88 1ufx n GLY 99 Ca -0.06 -1.95 -0.40 0.00 0.00 0.00 0.00 46.02 43.61 1ufx n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ufx s PRO 100 N 0.00 2.88 -0.09 1.61 0.04 -1.26 -4.93 135.00 133.25 1ufx s PRO 100 Ca 0.00 0.83 -0.33 0.00 0.04 0.00 0.00 61.00 61.54 1ufx s PRO 100 Cb 0.00 -4.31 -0.11 0.00 0.04 0.00 0.00 34.50 30.12 1ufx s PRO 100 CO 0.00 -2.42 1.95 0.43 0.04 0.00 0.00 177.00 176.99 1ufx n SER 101 N 11.82 3.52 -4.33 6.66 7.64 -1.26 -1.92 113.62 135.76 1ufx n SER 101 Ca 0.21 0.87 -0.35 0.00 1.01 0.00 0.00 58.87 60.60 1ufx n SER 101 Cb 0.50 -1.41 -0.07 0.00 -1.01 0.00 0.00 64.21 62.22 1ufx n SER 101 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 1ufx n SER 102 N 7.42 -0.92 0.00 6.43 7.64 -1.26 -5.26 113.62 127.66 1ufx n SER 102 Ca 0.24 -1.18 0.00 0.00 1.01 0.00 0.00 58.87 58.94 1ufx n SER 102 Cb 0.33 -2.02 0.00 0.00 -1.01 0.00 0.00 64.21 61.51 1ufx n SER 102 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64