#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx n SER 2 N 0.00 -2.69 -0.09 1.61 3.41 -1.26 -4.91 113.62 109.69 1ufx n SER 2 Ca 0.00 -0.30 -0.11 0.00 -0.26 0.00 0.00 58.87 58.20 1ufx n SER 2 Cb 0.00 -0.96 -0.04 0.00 -0.26 0.00 0.00 64.21 62.95 1ufx n SER 2 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 1ufx h SER 3 N -2.54 0.47 0.00 4.04 4.64 -2.07 -3.48 113.55 114.61 1ufx h SER 3 Ca -0.47 -0.30 0.00 0.00 -0.47 0.00 0.00 61.79 60.55 1ufx h SER 3 Cb 1.22 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.19 1ufx h SER 3 CO 0.33 0.66 0.00 0.61 -0.87 0.00 0.00 176.83 177.56 1ufx n GLY 4 N -0.35 2.29 0.09 -0.77 0.00 -1.26 -5.05 105.19 100.14 1ufx n GLY 4 Ca -0.03 -0.51 -0.14 0.00 0.00 0.00 0.00 46.02 45.34 1ufx n GLY 4 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1ufx h SER 5 N 0.00 0.18 -2.38 1.61 0.02 -2.04 -3.42 113.55 107.52 1ufx h SER 5 Ca 0.00 -0.69 -0.53 0.00 -0.84 0.00 0.00 61.79 59.73 1ufx h SER 5 Cb 0.00 -0.05 -0.05 0.00 0.14 0.00 0.00 62.40 62.44 1ufx h SER 5 CO 0.00 0.85 1.24 -0.94 -1.14 0.00 0.00 176.83 176.83 1ufx s SER 6 N -6.16 5.71 0.00 3.07 1.04 -1.26 -4.79 113.70 111.32 1ufx s SER 6 Ca -0.16 0.39 0.00 0.00 0.48 0.00 0.00 55.95 56.66 1ufx s SER 6 Cb 0.01 -2.54 0.00 0.00 0.10 0.00 0.00 66.02 63.60 1ufx s SER 6 CO 0.73 -2.02 0.00 0.61 0.98 0.00 0.00 173.24 173.54 1ufx n GLY 7 N 5.49 3.82 2.75 7.32 0.00 -1.26 -4.94 105.19 118.37 1ufx n GLY 7 Ca 0.17 -1.72 -0.29 0.00 0.00 0.00 0.00 46.02 44.18 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 -2.35 0.80 0.06 2.61 2.01 0.93 -4.97 115.64 114.74 1ufx s THR 8 Ca 0.00 -1.08 -0.33 0.00 0.31 0.00 0.00 61.69 60.59 1ufx s THR 8 Cb 0.00 -1.45 -0.12 0.00 0.01 0.00 0.00 72.50 70.94 1ufx s THR 8 CO 0.00 -0.46 1.79 -0.11 -0.69 0.00 0.00 174.62 175.14 1ufx n LEU 9 N 4.91 3.59 -4.18 4.42 -0.00 -1.26 -3.37 117.00 121.11 1ufx n LEU 9 Ca -0.05 1.00 -0.34 0.00 -0.00 0.00 0.00 56.01 56.62 1ufx n LEU 9 Cb 0.44 -1.45 -0.15 0.00 -0.00 0.00 0.00 43.42 42.25 1ufx n LEU 9 CO 0.12 -0.03 -0.48 -0.69 -0.00 0.00 0.00 177.39 176.31 1ufx s VAL 10 N 2.75 2.47 -0.31 1.96 1.01 0.13 -4.95 120.40 123.46 1ufx s VAL 10 Ca 0.85 -0.83 -0.16 0.00 0.00 0.00 0.00 61.98 61.83 1ufx s VAL 10 Cb -0.60 -2.09 -0.02 0.00 0.00 0.00 0.00 36.38 33.67 1ufx s VAL 10 CO 0.42 0.48 0.44 -0.60 0.00 0.00 0.00 175.10 175.84 1ufx s ARG 11 N 1.34 3.80 -0.30 2.72 3.52 -1.26 0.15 118.95 128.93 1ufx s ARG 11 Ca 0.05 -0.07 -0.04 0.00 -0.13 0.00 0.00 55.73 55.54 1ufx s ARG 11 Cb -0.14 -3.74 0.03 0.00 -1.56 0.00 0.00 34.95 29.55 1ufx s ARG 11 CO -0.10 -0.46 0.03 0.08 -0.81 0.00 0.00 175.30 174.04 1ufx s VAL 12 N 2.21 3.36 0.39 7.11 1.01 -0.80 -4.94 120.40 128.74 1ufx s VAL 12 Ca 0.17 -1.12 -0.25 0.00 0.00 0.00 0.00 61.98 60.78 1ufx s VAL 12 Cb -0.16 -2.84 -0.09 0.00 0.00 0.00 0.00 36.38 33.29 1ufx s VAL 12 CO 0.11 -0.03 1.11 -0.75 0.00 0.00 0.00 175.10 175.54 1ufx s LYS 13 N 1.35 4.15 -0.98 2.72 2.36 -1.26 -0.47 119.74 127.62 1ufx s LYS 13 Ca -0.02 1.68 -0.07 0.00 -2.55 0.00 0.00 55.97 55.01 1ufx s LYS 13 Cb -0.19 -2.65 -0.10 0.00 -1.05 0.00 0.00 37.83 33.84 1ufx s LYS 13 CO -0.00 -0.20 2.62 1.63 1.55 0.00 0.00 175.35 180.95 1ufx n LYS 14 N 0.09 2.57 -0.09 4.03 5.02 -0.90 -4.52 118.16 124.37 1ufx n LYS 14 Ca 0.04 -1.58 -0.12 0.00 -2.02 0.00 0.00 58.31 54.63 1ufx n LYS 14 Cb 0.48 -2.45 -0.04 0.00 -0.02 0.00 0.00 35.03 32.99 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 5.22 0.55 -4.24 4.39 0.87 -1.90 -3.44 113.55 114.99 1ufx h SER 15 Ca 0.56 -0.38 -0.50 0.00 -1.23 0.00 0.00 61.79 60.24 1ufx h SER 15 Cb 0.44 -0.15 0.09 0.00 -0.44 0.00 0.00 62.40 62.34 1ufx h SER 15 CO 1.31 0.80 0.37 0.00 -0.53 0.00 0.00 176.83 178.78 1ufx s ALA 16 N -4.72 2.59 0.25 6.23 0.00 -1.26 -4.94 121.76 119.91 1ufx s ALA 16 Ca -0.13 0.35 0.23 0.00 0.00 0.00 0.00 51.96 52.41 1ufx s ALA 16 Cb 0.08 -3.25 1.02 0.00 0.00 0.00 0.00 23.12 20.97 1ufx s ALA 16 CO 0.78 -1.16 1.88 0.00 0.00 0.00 0.00 175.76 177.26 1ufx h ALA 17 N -0.13 1.13 -2.73 0.00 0.00 -1.86 -3.44 119.26 112.23 1ufx h ALA 17 Ca -0.46 -0.22 -0.13 0.00 0.00 0.00 0.00 54.91 54.11 1ufx h ALA 17 Cb 1.23 -0.04 -0.27 0.00 0.00 0.00 0.00 17.79 18.71 1ufx h ALA 17 CO 0.55 0.30 -0.32 0.95 0.00 0.00 0.00 179.25 180.73 1ufx s THR 18 N -3.86 -0.02 0.07 0.00 -4.23 -1.26 -5.14 115.64 101.19 1ufx s THR 18 Ca -0.01 0.08 -0.31 0.00 -1.18 0.00 0.00 61.69 60.28 1ufx s THR 18 Cb 0.12 -0.56 -0.06 0.00 1.34 0.00 0.00 72.50 73.33 1ufx s THR 18 CO 0.64 0.03 1.28 -0.22 -0.54 0.00 0.00 174.62 175.81 1ufx s LEU 19 N 1.17 4.36 -0.36 4.79 2.96 -1.26 -4.34 118.68 126.01 1ufx s LEU 19 Ca -0.08 2.11 0.02 0.00 -0.22 0.00 0.00 54.13 55.96 1ufx s LEU 19 Cb -0.08 -3.58 0.11 0.00 0.50 0.00 0.00 46.19 43.14 1ufx s LEU 19 CO -0.10 -0.55 0.11 -0.83 -1.32 0.00 0.00 176.35 173.66 1ufx s GLY 20 N 1.17 1.59 0.01 7.98 0.00 -1.26 -4.96 107.32 111.85 1ufx s GLY 20 Ca 0.61 -2.26 0.00 0.00 0.00 0.00 0.00 44.72 43.07 1ufx s GLY 20 CO 0.29 1.30 -0.02 -0.26 0.00 0.00 0.00 173.10 174.41 1ufx s ILE 21 N 1.02 0.09 0.00 0.90 -4.36 -1.26 -2.14 121.20 115.45 1ufx s ILE 21 Ca 0.12 -0.39 0.07 0.00 -0.26 0.00 0.00 60.65 60.18 1ufx s ILE 21 Cb -0.20 -0.15 -0.02 0.00 1.25 0.00 0.00 42.46 43.34 1ufx s ILE 21 CO -0.13 -0.19 -0.21 0.00 0.24 0.00 0.00 174.94 174.64 1ufx s ALA 22 N -0.60 1.79 0.31 2.27 0.00 0.07 -4.97 121.76 120.63 1ufx s ALA 22 Ca -0.06 -0.97 0.05 0.00 0.00 0.00 0.00 51.96 50.98 1ufx s ALA 22 Cb -0.04 -0.42 -0.03 0.00 0.00 0.00 0.00 23.12 22.62 1ufx s ALA 22 CO -0.00 0.43 0.26 0.96 0.00 0.00 0.00 175.76 177.40 1ufx s ILE 23 N -0.59 0.00 0.29 0.00 -4.36 -1.26 -1.76 121.20 113.52 1ufx s ILE 23 Ca 0.08 -1.98 -0.16 0.00 -0.26 0.00 0.00 60.65 58.33 1ufx s ILE 23 Cb -0.08 -2.50 0.01 0.00 1.25 0.00 0.00 42.46 41.14 1ufx s ILE 23 CO -0.00 0.00 0.63 -1.83 0.24 0.00 0.00 174.94 173.98 1ufx s GLU 24 N -3.57 1.77 0.00 0.37 -1.05 -0.92 -4.82 118.70 110.48 1ufx s GLU 24 Ca 0.40 -1.19 0.00 0.00 -0.15 0.00 0.00 54.97 54.03 1ufx s GLU 24 Cb 0.03 0.55 0.00 0.00 -0.44 0.00 0.00 34.13 34.27 1ufx s GLU 24 CO 0.24 -0.78 0.00 0.41 0.95 0.00 0.00 175.26 176.08 1ufx n GLY 25 N -0.45 0.86 0.00 -3.83 0.00 -1.26 -2.07 105.19 98.44 1ufx n GLY 25 Ca -0.03 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.31 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 3.51 0.21 -0.02 0.00 -0.15 -3.70 105.19 105.03 1ufx n GLY 26 Ca 0.00 -1.76 -0.05 0.00 0.00 0.00 0.00 46.02 44.21 1ufx n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufx n ALA 27 N -1.13 -0.32 -0.33 4.61 0.00 -0.84 0.63 120.51 123.13 1ufx n ALA 27 Ca 0.00 0.42 0.05 0.00 0.00 0.00 0.00 53.44 53.91 1ufx n ALA 27 Cb 0.00 0.07 0.13 0.00 0.00 0.00 0.00 19.45 19.65 1ufx n ALA 27 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.50 176.53 1ufx h ASN 28 N 0.00 -0.84 -4.07 0.00 -1.24 -1.88 -3.40 115.58 104.16 1ufx h ASN 28 Ca 0.08 0.28 -0.47 0.00 0.71 0.00 0.00 56.30 56.90 1ufx h ASN 28 Cb 0.20 0.57 0.02 0.00 0.73 0.00 0.00 38.32 39.84 1ufx h ASN 28 CO -0.46 -0.31 0.38 0.42 -1.29 0.00 0.00 177.43 176.17 1ufx s THR 29 N -6.24 3.85 0.29 -3.57 -4.23 0.21 -4.89 115.64 101.05 1ufx s THR 29 Ca -0.15 1.16 0.14 0.00 -1.18 0.00 0.00 61.69 61.66 1ufx s THR 29 Cb 0.26 -3.47 0.29 0.00 1.34 0.00 0.00 72.50 70.92 1ufx s THR 29 CO 0.77 -0.24 1.27 -2.11 -0.54 0.00 0.00 174.62 173.78 1ufx n ARG 30 N -0.90 -0.05 -2.64 3.99 1.85 -1.26 -3.92 116.66 113.73 1ufx n ARG 30 Ca 0.09 1.13 -0.43 0.00 -1.00 0.00 0.00 57.85 57.64 1ufx n ARG 30 Cb 0.53 -1.99 -0.02 0.00 -1.05 0.00 0.00 32.46 29.93 1ufx n ARG 30 CO 0.00 0.00 0.00 -1.14 -0.01 0.00 0.00 177.63 176.48 1ufx s GLN 31 N -5.32 4.07 -0.02 2.89 2.00 -1.26 -4.94 119.66 117.08 1ufx s GLN 31 Ca -0.08 1.08 -0.26 0.00 -2.00 0.00 0.00 55.36 54.11 1ufx s GLN 31 Cb 0.27 -3.73 -0.20 0.00 0.80 0.00 0.00 33.01 30.14 1ufx s GLN 31 CO 0.63 -0.90 1.27 -1.00 -0.50 0.00 0.00 175.29 174.79 1ufx h PRO 32 N 8.08 0.01 -6.09 1.67 0.13 -1.74 -0.38 132.00 133.67 1ufx h PRO 32 Ca -0.20 -0.00 -0.59 0.00 -0.87 0.00 0.00 66.00 64.33 1ufx h PRO 32 Cb 1.06 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.15 1ufx h PRO 32 CO 1.03 0.49 -0.37 -0.51 -0.23 0.00 0.00 178.00 178.41 1ufx s LEU 33 N -9.23 4.30 0.29 1.56 2.01 -1.26 -2.92 118.68 113.42 1ufx s LEU 33 Ca -0.16 0.49 -0.29 0.00 0.01 0.00 0.00 54.13 54.18 1ufx s LEU 33 Cb 0.02 -3.20 -0.10 0.00 0.01 0.00 0.00 46.19 42.92 1ufx s LEU 33 CO 0.68 0.09 1.24 -2.16 1.01 0.00 0.00 176.35 177.21 1ufx s PRO 34 N -2.61 4.45 -0.11 1.29 0.04 -1.25 -4.45 135.00 132.36 1ufx s PRO 34 Ca 0.39 2.06 0.02 0.00 0.04 0.00 0.00 61.00 63.50 1ufx s PRO 34 Cb -0.12 -3.13 -0.01 0.00 0.04 0.00 0.00 34.50 31.27 1ufx s PRO 34 CO 0.26 -0.07 -0.17 0.50 0.04 0.00 0.00 177.00 177.55 1ufx s ARG 35 N -1.38 3.19 -0.10 4.56 3.52 -0.88 -1.01 118.95 126.85 1ufx s ARG 35 Ca 0.49 -0.76 -0.29 0.00 -0.13 0.00 0.00 55.73 55.04 1ufx s ARG 35 Cb -0.37 -2.49 -0.06 0.00 -1.56 0.00 0.00 34.95 30.47 1ufx s ARG 35 CO 0.47 0.23 1.86 0.42 -0.81 0.00 0.00 175.30 177.47 1ufx s ILE 36 N 0.26 3.31 -0.20 4.11 1.01 0.17 -2.17 121.20 127.69 1ufx s ILE 36 Ca -0.12 0.36 0.13 0.00 0.00 0.00 0.00 60.65 61.02 1ufx s ILE 36 Cb -0.16 -3.29 -0.21 0.00 0.01 0.00 0.00 42.46 38.81 1ufx s ILE 36 CO 0.06 -0.10 -0.01 1.33 0.00 0.00 0.00 174.94 176.23 1ufx n VAL 37 N 6.22 1.31 -3.78 2.92 0.24 -0.72 -1.27 118.33 123.26 1ufx n VAL 37 Ca 0.21 -0.72 -0.13 0.00 -2.04 0.00 0.00 64.34 61.66 1ufx n VAL 37 Cb 0.43 -0.73 -0.13 0.00 -1.47 0.00 0.00 33.84 31.94 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 -2.46 -0.02 -0.34 3.34 2.01 -1.21 -4.83 115.64 112.12 1ufx s THR 38 Ca -0.16 0.08 0.02 0.00 0.31 0.00 0.00 61.69 61.94 1ufx s THR 38 Cb 0.06 -0.27 0.09 0.00 0.01 0.00 0.00 72.50 72.40 1ufx s THR 38 CO 0.71 0.03 0.06 -0.63 -0.69 0.00 0.00 174.62 174.10 1ufx s ILE 39 N 0.61 2.51 0.52 1.82 1.01 -1.26 -0.75 121.20 125.67 1ufx s ILE 39 Ca -0.04 -2.15 -0.20 0.00 0.00 0.00 0.00 60.65 58.26 1ufx s ILE 39 Cb -0.06 -2.76 -0.09 0.00 0.01 0.00 0.00 42.46 39.56 1ufx s ILE 39 CO -0.03 -0.52 0.65 0.00 0.00 0.00 0.00 174.94 175.03 1ufx n GLN 40 N 4.36 0.68 0.13 2.79 6.02 -0.91 -4.92 117.38 125.53 1ufx n GLN 40 Ca -0.00 0.26 -0.13 0.00 -0.01 0.00 0.00 57.00 57.12 1ufx n GLN 40 Cb 0.42 -1.76 -0.08 0.00 1.02 0.00 0.00 30.24 29.84 1ufx n GLN 40 CO 0.00 0.00 0.00 -0.09 -1.01 0.00 0.00 177.06 175.96 1ufx h ARG 41 N 0.55 -0.35 -2.07 -1.09 2.43 -1.99 -3.24 114.38 108.62 1ufx h ARG 41 Ca -0.45 0.02 -0.16 0.00 -0.81 0.00 0.00 59.98 58.59 1ufx h ARG 41 Cb 1.39 0.08 -0.06 0.00 -0.42 0.00 0.00 29.97 30.96 1ufx h ARG 41 CO 0.50 -0.01 -0.28 0.41 -1.51 0.00 0.00 179.97 179.07 1ufx n GLY 42 N -0.14 2.79 3.12 2.80 0.00 -1.26 -4.31 105.19 108.18 1ufx n GLY 42 Ca -0.09 -0.99 -0.25 0.00 0.00 0.00 0.00 46.02 44.69 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 2.07 0.86 0.22 -0.02 0.00 -1.22 -4.43 107.32 104.80 1ufx s GLY 43 Ca 0.55 -0.66 -0.14 0.00 0.00 0.00 0.00 44.72 44.47 1ufx s GLY 43 CO 0.00 -0.37 1.42 1.44 0.00 0.00 0.00 173.10 175.59 1ufx n SER 44 N 3.07 -0.55 -0.15 1.64 7.64 -1.26 -0.66 113.62 123.36 1ufx n SER 44 Ca -0.17 1.59 -0.11 0.00 1.01 0.00 0.00 58.87 61.18 1ufx n SER 44 Cb 0.53 -0.38 -0.08 0.00 -1.01 0.00 0.00 64.21 63.27 1ufx n SER 44 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ufx h ALA 45 N 1.36 -0.66 0.23 -0.43 0.00 -1.89 -0.37 119.26 117.49 1ufx h ALA 45 Ca 0.34 0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.26 1ufx h ALA 45 Cb 0.57 1.09 -0.03 0.00 0.00 0.00 0.00 17.79 19.42 1ufx h ALA 45 CO -0.91 -0.90 -0.41 1.25 0.00 0.00 0.00 179.25 178.28 1ufx h HIS 46 N -0.28 -1.17 -1.76 0.00 6.17 -1.11 -0.52 115.15 116.48 1ufx h HIS 46 Ca 0.07 0.02 0.51 0.00 0.71 0.00 0.00 60.37 61.68 1ufx h HIS 46 Cb 0.46 0.48 -0.07 0.00 2.52 0.00 0.00 27.41 30.80 1ufx h HIS 46 CO -0.75 -0.50 1.27 -0.91 0.71 0.00 0.00 177.93 177.75 1ufx h ASN 47 N -0.68 0.00 -0.01 3.26 2.35 -0.87 0.61 115.58 120.24 1ufx h ASN 47 Ca -0.02 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.70 1ufx h ASN 47 Cb 0.64 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.01 1ufx h ASN 47 CO -0.15 -0.00 -0.10 0.00 -1.65 0.00 0.00 177.43 175.52 1ufx n GLY 49 N 0.85 2.65 0.32 0.00 0.00 0.21 -4.83 105.19 104.39 1ufx n GLY 49 Ca -0.09 -0.02 0.11 0.00 0.00 0.00 0.00 46.02 46.02 1ufx n GLY 49 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1ufx h GLN 50 N 0.00 0.51 -6.83 1.61 4.15 -1.85 -3.41 115.11 109.29 1ufx h GLN 50 Ca 0.00 -0.03 -0.49 0.00 0.77 0.00 0.00 58.65 58.90 1ufx h GLN 50 Cb 0.00 -0.11 0.02 0.00 0.21 0.00 0.00 27.48 27.60 1ufx h GLN 50 CO 0.00 0.34 0.05 -0.51 -1.93 0.00 0.00 178.83 176.78 1ufx s LEU 51 N -10.41 3.75 0.20 -2.39 1.43 -1.26 -5.11 118.68 104.88 1ufx s LEU 51 Ca -0.12 0.89 0.01 0.00 -1.03 0.00 0.00 54.13 53.88 1ufx s LEU 51 Cb 0.24 -3.81 -0.05 0.00 0.03 0.00 0.00 46.19 42.61 1ufx s LEU 51 CO 0.78 -0.48 0.06 -0.54 0.23 0.00 0.00 176.35 176.40 1ufx s LYS 52 N -4.43 1.18 -0.37 1.70 1.02 -1.26 -4.90 119.74 112.68 1ufx s LYS 52 Ca 0.47 -1.60 -0.29 0.00 0.02 0.00 0.00 55.97 54.57 1ufx s LYS 52 Cb -0.10 -0.10 0.01 0.00 -0.52 0.00 0.00 37.83 37.13 1ufx s LYS 52 CO 0.40 -0.24 1.23 0.08 -0.92 0.00 0.00 175.35 175.90 1ufx s VAL 53 N -3.83 4.19 0.00 3.17 1.01 -1.26 -3.52 120.40 120.15 1ufx s VAL 53 Ca 0.30 1.30 0.00 0.00 0.00 0.00 0.00 61.98 63.58 1ufx s VAL 53 Cb 0.07 -4.33 0.00 0.00 0.00 0.00 0.00 36.38 32.12 1ufx s VAL 53 CO 0.08 -0.67 0.00 0.61 0.00 0.00 0.00 175.10 175.12 1ufx n GLY 54 N 4.50 0.61 3.94 4.51 0.00 -0.39 -5.00 105.19 113.35 1ufx n GLY 54 Ca 0.14 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.22 2.33 -0.20 1.61 3.76 -1.23 -4.74 115.29 115.60 1ufx s HIS 55 Ca 0.00 0.32 -0.03 0.00 -0.15 0.00 0.00 55.06 55.20 1ufx s HIS 55 Cb 0.00 -3.45 0.06 0.00 1.11 0.00 0.00 32.58 30.30 1ufx s HIS 55 CO 0.00 -1.84 0.04 0.08 -0.85 0.00 0.00 174.74 172.16 1ufx s VAL 56 N -3.44 0.53 -0.34 -0.90 1.01 -1.26 0.45 120.40 116.44 1ufx s VAL 56 Ca 0.65 -0.58 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 1ufx s VAL 56 Cb -0.08 -1.04 -0.00 0.00 0.00 0.00 0.00 36.38 35.26 1ufx s VAL 56 CO 0.47 -0.22 1.42 -0.63 0.00 0.00 0.00 175.10 176.15 1ufx s ILE 57 N 1.85 3.94 -0.12 2.22 1.01 -0.18 -3.79 121.20 126.14 1ufx s ILE 57 Ca -0.01 1.01 0.19 0.00 0.00 0.00 0.00 60.65 61.84 1ufx s ILE 57 Cb -0.17 -4.08 -0.28 0.00 0.01 0.00 0.00 42.46 37.94 1ufx s ILE 57 CO -0.08 -0.56 0.24 0.18 0.00 0.00 0.00 174.94 174.71 1ufx n LEU 58 N 8.40 0.00 -3.73 2.97 4.77 0.66 -3.82 117.00 126.24 1ufx n LEU 58 Ca 0.17 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 56.02 1ufx n LEU 58 Cb 0.47 0.26 -0.11 0.00 -2.33 0.00 0.00 43.42 41.72 1ufx n LEU 58 CO 0.67 0.26 0.05 -0.70 -1.33 0.00 0.00 177.39 176.34 1ufx s GLU 59 N -2.90 0.42 -0.19 3.23 2.12 -1.24 -0.15 118.70 120.00 1ufx s GLU 59 Ca -0.09 0.61 -0.01 0.00 0.36 0.00 0.00 54.97 55.84 1ufx s GLU 59 Cb 0.09 0.13 0.05 0.00 0.26 0.00 0.00 34.13 34.67 1ufx s GLU 59 CO 0.82 -0.09 -0.02 0.08 -0.54 0.00 0.00 175.26 175.52 1ufx s VAL 60 N 0.60 0.93 -1.66 3.70 1.01 0.72 -0.81 120.40 124.88 1ufx s VAL 60 Ca -0.03 -0.68 0.00 0.00 0.00 0.00 0.00 61.98 61.27 1ufx s VAL 60 Cb -0.05 -1.25 0.00 0.00 0.00 0.00 0.00 36.38 35.08 1ufx s VAL 60 CO -0.04 -0.04 0.00 0.59 0.00 0.00 0.00 175.10 175.61 1ufx n ASN 61 N 4.91 -5.53 0.00 3.32 4.13 -1.12 -1.86 115.26 119.12 1ufx n ASN 61 Ca -0.10 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.16 1ufx n ASN 61 Cb 0.47 -4.58 0.00 0.00 -1.54 0.00 0.00 39.78 34.13 1ufx n ASN 61 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1ufx n GLY 62 N -1.00 3.03 3.64 7.41 0.00 -1.26 -5.02 105.19 111.98 1ufx n GLY 62 Ca -0.23 -0.30 -0.43 0.00 0.00 0.00 0.00 46.02 45.07 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 3.94 0.26 0.99 1.02 -0.78 -5.00 118.68 119.12 1ufx s LEU 63 Ca 0.00 1.36 -0.30 0.00 0.02 0.00 0.00 54.13 55.21 1ufx s LEU 63 Cb 0.00 -3.54 -0.09 0.00 0.02 0.00 0.00 46.19 42.58 1ufx s LEU 63 CO 0.00 -1.05 1.04 0.28 0.02 0.00 0.00 176.35 176.64 1ufx s THR 64 N 4.33 3.74 -0.92 5.49 -1.32 -1.26 -0.20 115.64 125.49 1ufx s THR 64 Ca 0.58 1.73 0.12 0.00 -1.21 0.00 0.00 61.69 62.92 1ufx s THR 64 Cb -0.19 -4.10 0.57 0.00 -1.51 0.00 0.00 72.50 67.27 1ufx s THR 64 CO 0.22 0.41 1.41 0.18 -2.21 0.00 0.00 174.62 174.63 1ufx n LEU 65 N 1.38 4.01 -4.72 9.08 4.77 0.79 -4.90 117.00 127.41 1ufx n LEU 65 Ca -0.01 -2.03 -0.42 0.00 -0.03 0.00 0.00 56.01 53.52 1ufx n LEU 65 Cb 0.46 -0.55 -0.03 0.00 -2.33 0.00 0.00 43.42 40.96 1ufx n LEU 65 CO 0.52 0.59 1.11 0.00 -1.33 0.00 0.00 177.39 178.28 1ufx s ARG 66 N -1.98 4.29 0.00 3.23 1.70 -1.26 -2.07 118.95 122.86 1ufx s ARG 66 Ca 0.39 2.18 0.00 0.00 -0.47 0.00 0.00 55.73 57.83 1ufx s ARG 66 Cb 0.27 -3.20 0.00 0.00 -0.57 0.00 0.00 34.95 31.45 1ufx s ARG 66 CO 0.16 -0.46 0.00 0.41 -1.08 0.00 0.00 175.30 174.32 1ufx n GLY 67 N 3.30 0.25 3.90 3.88 0.00 -1.26 -4.98 105.19 110.28 1ufx n GLY 67 Ca 0.11 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.80 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 -1.05 3.50 0.22 1.61 -0.14 -0.88 -4.58 119.74 118.43 1ufx s LYS 68 Ca 0.00 -0.23 -0.25 0.00 -1.36 0.00 0.00 55.97 54.12 1ufx s LYS 68 Cb 0.00 -3.06 -0.09 0.00 -1.68 0.00 0.00 37.83 33.00 1ufx s LYS 68 CO 0.00 0.64 0.83 -1.21 -0.76 0.00 0.00 175.35 174.84 1ufx s GLU 69 N -2.03 4.55 0.27 1.68 2.02 -1.26 -1.99 118.70 121.95 1ufx s GLU 69 Ca 0.30 1.19 0.03 0.00 0.02 0.00 0.00 54.97 56.51 1ufx s GLU 69 Cb -0.13 -3.09 0.70 0.00 0.10 0.00 0.00 34.13 31.71 1ufx s GLU 69 CO 0.20 0.47 1.34 1.58 0.02 0.00 0.00 175.26 178.86 1ufx n HIS 70 N 1.18 0.59 0.19 1.61 -0.00 -1.24 0.57 115.22 118.11 1ufx n HIS 70 Ca -0.03 1.03 -0.14 0.00 -0.00 0.00 0.00 57.72 58.58 1ufx n HIS 70 Cb 0.49 -1.17 -0.07 0.00 -0.00 0.00 0.00 29.99 29.24 1ufx n HIS 70 CO 0.00 0.00 0.00 -0.09 -0.00 0.00 0.00 176.34 176.25 1ufx h ARG 71 N 0.00 -0.51 -0.89 1.57 1.12 -1.92 -0.88 114.38 112.86 1ufx h ARG 71 Ca 0.54 0.03 0.19 0.00 -1.11 0.00 0.00 59.98 59.63 1ufx h ARG 71 Cb 1.15 0.12 -0.07 0.00 -0.01 0.00 0.00 29.97 31.16 1ufx h ARG 71 CO -0.79 -0.34 0.59 1.49 -3.11 0.00 0.00 179.97 177.80 1ufx h GLU 72 N -0.53 0.47 0.09 0.20 4.57 -0.25 -1.72 114.58 117.41 1ufx h GLU 72 Ca -0.02 -0.03 -0.00 0.00 -1.18 0.00 0.00 59.36 58.13 1ufx h GLU 72 Cb 0.47 -0.11 0.00 0.00 -0.16 0.00 0.00 28.75 28.96 1ufx h GLU 72 CO -0.02 0.31 -0.04 0.00 -1.18 0.00 0.00 179.01 178.08 1ufx h ALA 73 N 1.61 -0.12 -1.15 2.92 0.00 -0.61 -2.77 119.26 119.14 1ufx h ALA 73 Ca 0.47 -0.21 0.37 0.00 0.00 0.00 0.00 54.91 55.53 1ufx h ALA 73 Cb 1.04 0.05 -0.13 0.00 0.00 0.00 0.00 17.79 18.75 1ufx h ALA 73 CO -0.19 -0.35 0.71 0.00 0.00 0.00 0.00 179.25 179.41 1ufx h ALA 74 N 0.29 2.37 -0.12 0.00 0.00 -0.24 0.49 119.26 122.05 1ufx h ALA 74 Ca -0.01 0.14 -0.16 0.00 0.00 0.00 0.00 54.91 54.87 1ufx h ALA 74 Cb 0.46 0.16 0.01 0.00 0.00 0.00 0.00 17.79 18.42 1ufx h ALA 74 CO 0.02 -0.96 -0.55 -0.09 0.00 0.00 0.00 179.25 177.67 1ufx h ARG 75 N 0.21 0.58 -0.17 0.00 2.43 -1.44 -2.49 114.38 113.49 1ufx h ARG 75 Ca 0.75 -0.47 0.03 0.00 -0.81 0.00 0.00 59.98 59.48 1ufx h ARG 75 Cb 2.07 0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 31.69 1ufx h ARG 75 CO -0.47 1.09 0.01 0.82 -1.51 0.00 0.00 179.97 179.91 1ufx h ILE 76 N 0.20 0.90 0.14 1.20 2.04 0.20 -0.30 117.51 121.90 1ufx h ILE 76 Ca -0.04 -0.03 -0.01 0.00 1.00 0.00 0.00 64.86 65.79 1ufx h ILE 76 Cb 1.19 0.82 0.00 0.00 -0.74 0.00 0.00 36.82 38.09 1ufx h ILE 76 CO 0.11 0.01 -0.07 0.40 0.00 0.00 0.00 178.15 178.61 1ufx h ILE 77 N 0.08 0.90 -0.72 -0.67 2.04 -1.22 -2.73 117.51 115.19 1ufx h ILE 77 Ca 0.08 -0.18 0.11 0.00 1.00 0.00 0.00 64.86 65.87 1ufx h ILE 77 Cb 0.09 1.02 -0.08 0.00 -0.74 0.00 0.00 36.82 37.10 1ufx h ILE 77 CO -0.12 0.04 0.32 0.00 0.00 0.00 0.00 178.15 178.39 1ufx h ALA 78 N 0.57 0.99 -0.50 1.87 0.00 -1.28 0.36 119.26 121.27 1ufx h ALA 78 Ca -0.02 0.08 0.07 0.00 0.00 0.00 0.00 54.91 55.04 1ufx h ALA 78 Cb 0.22 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.00 1ufx h ALA 78 CO 0.03 -0.13 0.34 0.93 0.00 0.00 0.00 179.25 180.42 1ufx h GLU 79 N 0.52 0.39 0.00 0.00 4.39 -0.86 0.11 114.58 119.13 1ufx h GLU 79 Ca 0.37 -0.02 -0.03 0.00 0.34 0.00 0.00 59.36 60.02 1ufx h GLU 79 Cb 0.47 -0.09 -0.00 0.00 -0.10 0.00 0.00 28.75 29.03 1ufx h GLU 79 CO -0.32 0.26 -0.13 0.00 -1.16 0.00 0.00 179.01 177.66 1ufx h ALA 80 N 1.73 1.03 0.17 3.43 0.00 -0.63 -2.96 119.26 122.04 1ufx h ALA 80 Ca 0.22 -0.11 -0.30 0.00 0.00 0.00 0.00 54.91 54.72 1ufx h ALA 80 Cb 0.35 -0.02 0.01 0.00 0.00 0.00 0.00 17.79 18.13 1ufx h ALA 80 CO -0.06 0.16 -1.45 0.35 0.00 0.00 0.00 179.25 178.25 1ufx h PHE 81 N 0.00 0.64 0.64 0.00 3.57 -0.55 -3.38 116.94 117.87 1ufx h PHE 81 Ca -0.00 -0.47 -0.02 0.00 3.53 0.00 0.00 57.97 61.01 1ufx h PHE 81 Cb 0.62 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.33 1ufx h PHE 81 CO 0.00 1.57 -0.47 0.87 -2.23 0.00 0.00 178.31 178.05 1ufx h LYS 82 N -0.10 -1.03 -5.91 1.11 1.57 -1.27 -3.44 116.57 107.49 1ufx h LYS 82 Ca -0.29 0.07 -0.55 0.00 -1.87 0.00 0.00 60.65 58.01 1ufx h LYS 82 Cb 1.92 0.23 0.22 0.00 0.08 0.00 0.00 32.23 34.69 1ufx h LYS 82 CO 0.15 -0.69 -1.67 -2.37 -0.57 0.00 0.00 179.45 174.29 1ufx n THR 83 N -5.58 0.00 -0.03 -0.16 5.66 -1.12 -4.94 114.28 108.11 1ufx n THR 83 Ca -0.13 -0.49 -0.03 0.00 -3.05 0.00 0.00 64.05 60.35 1ufx n THR 83 Cb 0.47 0.00 -0.06 0.00 -1.55 0.00 0.00 70.33 69.19 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 2.23 2.59 -0.29 1.09 5.02 -1.26 -4.68 118.16 122.86 1ufx n LYS 84 Ca 0.00 -0.01 0.04 0.00 -2.02 0.00 0.00 58.31 56.33 1ufx n LYS 84 Cb 0.53 -1.18 0.11 0.00 -0.02 0.00 0.00 35.03 34.47 1ufx n LYS 84 CO 0.00 0.00 0.00 -0.25 -0.52 0.00 0.00 177.40 176.63 1ufx n ASP 85 N -2.21 -0.30 -4.47 4.39 8.00 -1.26 -4.20 116.55 116.49 1ufx n ASP 85 Ca -0.10 1.38 -0.33 0.00 0.71 0.00 0.00 54.79 56.45 1ufx n ASP 85 Cb 0.67 -0.41 -0.13 0.00 -0.02 0.00 0.00 41.12 41.23 1ufx n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ufx s ARG 86 N -5.99 2.46 -0.65 -1.24 1.70 -1.26 -5.02 118.95 108.94 1ufx s ARG 86 Ca -0.12 -0.72 -0.02 0.00 -0.47 0.00 0.00 55.73 54.40 1ufx s ARG 86 Cb 0.21 -2.36 0.46 0.00 -0.57 0.00 0.00 34.95 32.69 1ufx s ARG 86 CO 0.62 0.62 2.02 -0.40 -1.08 0.00 0.00 175.30 177.07 1ufx n ASP 87 N 2.24 7.52 -3.61 -2.89 5.75 -1.26 -4.94 116.55 119.36 1ufx n ASP 87 Ca -0.17 -3.78 -0.03 0.00 -0.01 0.00 0.00 54.79 50.79 1ufx n ASP 87 Cb 0.52 -0.96 -0.00 0.00 -1.03 0.00 0.00 41.12 39.65 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 -0.11 0.00 0.00 177.20 176.37 1ufx s TYR 88 N -3.81 -0.06 -0.06 2.11 -0.85 -1.26 -2.11 117.35 111.31 1ufx s TYR 88 Ca 0.64 -0.28 0.00 0.00 -0.52 0.00 0.00 57.07 56.92 1ufx s TYR 88 Cb 0.51 0.66 0.02 0.00 0.38 0.00 0.00 41.96 43.53 1ufx s TYR 88 CO -0.01 -0.86 -0.04 0.42 -1.52 0.00 0.00 175.55 173.54 1ufx s ILE 89 N -2.91 0.57 -0.03 -3.49 1.01 0.38 -4.87 121.20 111.85 1ufx s ILE 89 Ca 0.15 -0.08 -0.30 0.00 0.00 0.00 0.00 60.65 60.42 1ufx s ILE 89 Cb -0.02 -0.63 -0.03 0.00 0.01 0.00 0.00 42.46 41.79 1ufx s ILE 89 CO 0.03 0.26 1.10 -0.62 0.00 0.00 0.00 174.94 175.72 1ufx s ASP 90 N 1.32 7.17 -0.29 3.58 2.15 -1.26 -1.90 116.67 127.44 1ufx s ASP 90 Ca -0.05 1.75 0.01 0.00 0.43 0.00 0.00 52.55 54.70 1ufx s ASP 90 Cb -0.14 -2.56 0.08 0.00 -0.30 0.00 0.00 42.92 40.00 1ufx s ASP 90 CO -0.02 -0.46 0.03 -0.36 -0.17 0.00 0.00 175.17 174.19 1ufx s PHE 91 N 1.67 2.56 -0.46 -5.34 0.08 0.12 -2.78 117.98 113.84 1ufx s PHE 91 Ca 0.54 -2.10 -0.23 0.00 0.12 0.00 0.00 56.93 55.25 1ufx s PHE 91 Cb -0.23 -2.01 0.03 0.00 -0.57 0.00 0.00 43.02 40.24 1ufx s PHE 91 CO 0.24 -0.86 0.81 -1.17 -0.10 0.00 0.00 175.22 174.14 1ufx s LEU 92 N 1.33 4.21 0.29 -0.37 2.96 0.01 -0.69 118.68 126.42 1ufx s LEU 92 Ca 0.04 -0.09 0.11 0.00 -0.22 0.00 0.00 54.13 53.97 1ufx s LEU 92 Cb -0.18 -2.99 -0.05 0.00 0.50 0.00 0.00 46.19 43.46 1ufx s LEU 92 CO -0.13 -0.95 -0.16 0.68 -1.32 0.00 0.00 176.35 174.47 1ufx s VAL 93 N 3.39 2.50 0.00 1.68 -7.23 -1.22 -0.25 120.40 119.27 1ufx s VAL 93 Ca 0.31 -2.33 0.00 0.00 -1.81 0.00 0.00 61.98 58.15 1ufx s VAL 93 Cb -0.12 -2.41 0.00 0.00 0.56 0.00 0.00 36.38 34.41 1ufx s VAL 93 CO 0.23 -0.36 0.00 1.07 -0.31 0.00 0.00 175.10 175.73 1ufx n THR 94 N -0.68 0.00 -3.54 5.32 5.66 -1.25 -0.05 114.28 119.75 1ufx n THR 94 Ca -0.05 0.00 -0.21 0.00 -3.05 0.00 0.00 64.05 60.74 1ufx n THR 94 Cb 0.61 0.46 0.08 0.00 -1.55 0.00 0.00 70.33 69.92 1ufx n THR 94 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1ufx n GLU 95 N -1.49 -7.06 -1.17 1.09 1.02 -1.26 -4.87 120.64 106.90 1ufx n GLU 95 Ca 0.00 0.82 -0.38 0.00 -0.02 0.00 0.00 57.16 57.57 1ufx n GLU 95 Cb 0.01 -5.82 -0.01 0.00 -0.02 0.00 0.00 31.44 25.61 1ufx n GLU 95 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 1ufx n PHE 96 N -4.54 -1.55 -2.96 -0.32 3.72 -1.26 -4.80 117.46 105.75 1ufx n PHE 96 Ca -0.15 0.62 -0.44 0.00 -0.05 0.00 0.00 57.45 57.43 1ufx n PHE 96 Cb 0.62 -1.61 -0.00 0.00 -0.94 0.00 0.00 39.48 37.55 1ufx n PHE 96 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1ufx s ASN 97 N -0.88 7.03 0.04 4.37 4.22 -1.26 -5.00 114.94 123.45 1ufx s ASN 97 Ca 0.53 -2.91 -0.30 0.00 -2.14 0.00 0.00 52.86 48.04 1ufx s ASN 97 Cb -0.62 -2.39 -0.05 0.00 1.28 0.00 0.00 41.25 39.47 1ufx s ASN 97 CO 0.54 -0.76 1.13 -0.94 -2.04 0.00 0.00 177.10 175.03 1ufx s SER 98 N 2.86 7.16 -0.33 3.54 1.04 -1.26 -4.28 113.70 122.43 1ufx s SER 98 Ca 0.41 1.91 -0.30 0.00 0.48 0.00 0.00 55.95 58.45 1ufx s SER 98 Cb -0.03 -2.58 0.04 0.00 0.10 0.00 0.00 66.02 63.56 1ufx s SER 98 CO -0.01 -0.41 0.50 0.61 0.98 0.00 0.00 173.24 174.91 1ufx n GLY 99 N 3.12 0.15 0.22 7.32 0.00 -1.26 -4.70 105.19 110.04 1ufx n GLY 99 Ca 0.08 0.87 0.15 0.00 0.00 0.00 0.00 46.02 47.12 1ufx n GLY 99 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ufx h PRO 100 N 1.79 0.00 -0.87 1.61 0.13 -1.82 -3.15 132.00 129.68 1ufx h PRO 100 Ca -0.43 0.00 0.17 0.00 -0.87 0.00 0.00 66.00 64.87 1ufx h PRO 100 Cb 1.11 0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.08 1ufx h PRO 100 CO 0.17 0.00 -0.22 1.03 -0.23 0.00 0.00 178.00 178.75 1ufx h SER 101 N 0.00 -0.82 0.00 1.44 0.87 -1.96 -3.32 113.55 109.76 1ufx h SER 101 Ca 0.00 0.26 0.00 0.00 -1.23 0.00 0.00 61.79 60.82 1ufx h SER 101 Cb 0.44 0.54 0.00 0.00 -0.44 0.00 0.00 62.40 62.94 1ufx h SER 101 CO 0.00 -0.29 -0.41 -1.20 -0.53 0.00 0.00 176.83 174.40 1ufx n SER 102 N -5.56 0.96 -0.76 6.23 7.64 -1.23 -5.29 113.62 115.60 1ufx n SER 102 Ca 0.13 0.16 0.13 0.00 1.01 0.00 0.00 58.87 60.29 1ufx n SER 102 Cb 0.44 -0.51 0.27 0.00 -1.01 0.00 0.00 64.21 63.40 1ufx n SER 102 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64