#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 1.56 0.02 1.61 0.15 -1.26 -5.05 113.70 110.74 1ufx s SER 2 Ca 0.00 -0.22 -0.25 0.00 0.70 0.00 0.00 55.95 56.17 1ufx s SER 2 Cb 0.00 -0.67 -0.17 0.00 -1.71 0.00 0.00 66.02 63.47 1ufx s SER 2 CO 0.00 -0.05 1.33 -1.28 1.20 0.00 0.00 173.24 174.44 1ufx h SER 3 N 7.42 -0.25 0.00 5.45 0.87 -2.09 -3.49 113.55 121.45 1ufx h SER 3 Ca -0.32 -0.21 0.00 0.00 -1.23 0.00 0.00 61.79 60.04 1ufx h SER 3 Cb 1.16 0.06 0.00 0.00 -0.44 0.00 0.00 62.40 63.18 1ufx h SER 3 CO 0.44 0.08 0.00 0.61 -0.53 0.00 0.00 176.83 177.43 1ufx n GLY 4 N -0.36 0.31 3.57 5.77 0.00 -1.26 -4.98 105.19 108.23 1ufx n GLY 4 Ca -0.09 -1.85 -0.34 0.00 0.00 0.00 0.00 46.02 43.74 1ufx n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ufx s SER 5 N -4.00 5.12 -0.13 1.61 0.15 -1.26 -5.05 113.70 110.14 1ufx s SER 5 Ca 0.00 -0.03 -0.30 0.00 0.70 0.00 0.00 55.95 56.32 1ufx s SER 5 Cb 0.00 -1.80 -0.08 0.00 -1.71 0.00 0.00 66.02 62.43 1ufx s SER 5 CO 0.00 0.20 2.10 -0.24 1.20 0.00 0.00 173.24 176.50 1ufx n SER 6 N 3.35 3.47 0.00 5.45 2.88 -1.26 -4.87 113.62 122.64 1ufx n SER 6 Ca -0.17 0.53 0.00 0.00 -1.33 0.00 0.00 58.87 57.90 1ufx n SER 6 Cb 0.53 -1.50 0.00 0.00 -0.75 0.00 0.00 64.21 62.49 1ufx n SER 6 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufx n GLY 7 N 5.30 2.40 2.93 0.46 0.00 -1.26 -4.99 105.19 110.01 1ufx n GLY 7 Ca 0.27 -0.57 -0.29 0.00 0.00 0.00 0.00 46.02 45.43 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 1.30 -0.18 2.61 2.01 0.17 -4.97 115.64 114.59 1ufx s THR 8 Ca 0.00 -0.78 -0.29 0.00 0.31 0.00 0.00 61.69 60.93 1ufx s THR 8 Cb 0.00 -1.45 -0.00 0.00 0.01 0.00 0.00 72.50 71.06 1ufx s THR 8 CO 0.00 0.13 1.08 -0.22 -0.69 0.00 0.00 174.62 174.93 1ufx s LEU 9 N 1.54 4.16 -0.29 4.42 1.98 -1.26 -0.59 118.68 128.64 1ufx s LEU 9 Ca -0.00 1.50 0.03 0.00 -2.89 0.00 0.00 54.13 52.77 1ufx s LEU 9 Cb -0.16 -3.54 0.08 0.00 0.66 0.00 0.00 46.19 43.22 1ufx s LEU 9 CO -0.08 -0.63 -0.04 -0.69 -1.89 0.00 0.00 176.35 173.02 1ufx s VAL 10 N 2.91 2.26 -0.64 1.68 1.01 0.33 -4.96 120.40 122.99 1ufx s VAL 10 Ca 0.48 -1.91 -0.24 0.00 0.00 0.00 0.00 61.98 60.31 1ufx s VAL 10 Cb -0.18 -2.47 0.05 0.00 0.00 0.00 0.00 36.38 33.79 1ufx s VAL 10 CO 0.11 -0.26 1.04 -0.60 0.00 0.00 0.00 175.10 175.39 1ufx s ARG 11 N 1.03 3.22 -0.57 2.72 3.52 -1.26 0.01 118.95 127.61 1ufx s ARG 11 Ca -0.01 -0.47 -0.19 0.00 -0.13 0.00 0.00 55.73 54.93 1ufx s ARG 11 Cb -0.20 -4.15 0.09 0.00 -1.56 0.00 0.00 34.95 29.13 1ufx s ARG 11 CO -0.06 -1.78 0.70 0.08 -0.81 0.00 0.00 175.30 173.43 1ufx s VAL 12 N 4.44 4.79 0.49 7.11 1.01 -0.92 -4.91 120.40 132.40 1ufx s VAL 12 Ca 0.29 -0.81 -0.23 0.00 0.00 0.00 0.00 61.98 61.23 1ufx s VAL 12 Cb -0.13 -4.46 -0.06 0.00 0.00 0.00 0.00 36.38 31.73 1ufx s VAL 12 CO 0.15 -1.07 1.26 -0.75 0.00 0.00 0.00 175.10 174.69 1ufx s LYS 13 N 2.78 3.53 -1.22 2.72 2.36 -1.26 -0.63 119.74 128.02 1ufx s LYS 13 Ca 0.13 2.01 -0.10 0.00 -2.55 0.00 0.00 55.97 55.46 1ufx s LYS 13 Cb -0.22 -2.39 -0.07 0.00 -1.05 0.00 0.00 37.83 34.10 1ufx s LYS 13 CO 0.08 -0.81 2.40 1.63 1.55 0.00 0.00 175.35 180.21 1ufx n LYS 14 N -0.63 2.68 -0.04 4.03 5.02 0.43 -4.49 118.16 125.16 1ufx n LYS 14 Ca 0.08 -1.92 -0.16 0.00 -2.02 0.00 0.00 58.31 54.29 1ufx n LYS 14 Cb 0.46 -2.74 -0.13 0.00 -0.02 0.00 0.00 35.03 32.59 1ufx n LYS 14 CO 0.00 0.00 0.00 0.77 -0.52 0.00 0.00 177.40 177.65 1ufx h SER 15 N 6.01 0.13 -3.37 4.39 0.02 -1.89 -3.47 113.55 115.37 1ufx h SER 15 Ca 0.63 -0.97 -0.45 0.00 -0.84 0.00 0.00 61.79 60.16 1ufx h SER 15 Cb 0.33 -0.04 0.21 0.00 0.14 0.00 0.00 62.40 63.04 1ufx h SER 15 CO 1.69 1.13 0.03 0.00 -1.14 0.00 0.00 176.83 178.54 1ufx s ALA 16 N -2.28 -0.29 0.24 3.77 0.00 -1.26 -4.92 121.76 117.01 1ufx s ALA 16 Ca -0.18 -0.04 0.12 0.00 0.00 0.00 0.00 51.96 51.86 1ufx s ALA 16 Cb -0.02 -3.27 0.38 0.00 0.00 0.00 0.00 23.12 20.21 1ufx s ALA 16 CO 0.73 -3.76 1.62 0.00 0.00 0.00 0.00 175.76 174.34 1ufx h ALA 17 N -2.57 0.95 -2.42 0.00 0.00 -1.90 -3.46 119.26 109.86 1ufx h ALA 17 Ca -0.60 -0.54 -0.06 0.00 0.00 0.00 0.00 54.91 53.71 1ufx h ALA 17 Cb 1.33 -0.10 -0.17 0.00 0.00 0.00 0.00 17.79 18.85 1ufx h ALA 17 CO 0.49 0.74 0.05 -0.08 0.00 0.00 0.00 179.25 180.45 1ufx s THR 18 N -3.57 0.03 0.02 0.00 -1.32 -1.26 -5.11 115.64 104.43 1ufx s THR 18 Ca -0.01 -0.21 -0.30 0.00 -1.21 0.00 0.00 61.69 59.96 1ufx s THR 18 Cb 0.12 -0.95 -0.05 0.00 -1.51 0.00 0.00 72.50 70.11 1ufx s THR 18 CO 0.75 -0.11 1.23 -0.22 -2.21 0.00 0.00 174.62 174.06 1ufx s LEU 19 N -1.79 4.34 -0.32 9.08 2.96 -1.26 -3.72 118.68 127.97 1ufx s LEU 19 Ca -0.07 1.98 -0.01 0.00 -0.22 0.00 0.00 54.13 55.82 1ufx s LEU 19 Cb -0.01 -3.57 0.10 0.00 0.50 0.00 0.00 46.19 43.21 1ufx s LEU 19 CO 0.01 -0.54 0.11 -0.83 -1.32 0.00 0.00 176.35 173.78 1ufx s GLY 20 N 1.29 1.11 -0.05 7.98 0.00 -1.26 -4.95 107.32 111.43 1ufx s GLY 20 Ca 0.59 -1.74 -0.16 0.00 0.00 0.00 0.00 44.72 43.41 1ufx s GLY 20 CO 0.27 1.62 0.36 -0.26 0.00 0.00 0.00 173.10 175.09 1ufx s ILE 21 N 1.52 0.04 0.06 0.90 -4.36 -1.26 -2.79 121.20 115.30 1ufx s ILE 21 Ca 0.10 -0.31 0.07 0.00 -0.26 0.00 0.00 60.65 60.26 1ufx s ILE 21 Cb -0.18 -0.62 -0.03 0.00 1.25 0.00 0.00 42.46 42.88 1ufx s ILE 21 CO -0.23 -0.17 -0.20 0.00 0.24 0.00 0.00 174.94 174.58 1ufx s ALA 22 N -0.89 1.72 0.30 2.27 0.00 0.24 -4.96 121.76 120.44 1ufx s ALA 22 Ca -0.10 -1.08 0.00 0.00 0.00 0.00 0.00 51.96 50.78 1ufx s ALA 22 Cb -0.04 -0.31 -0.02 0.00 0.00 0.00 0.00 23.12 22.75 1ufx s ALA 22 CO 0.04 0.37 0.33 0.96 0.00 0.00 0.00 175.76 177.46 1ufx s ILE 23 N -0.88 0.00 -0.17 0.00 -4.36 -1.26 -1.93 121.20 112.60 1ufx s ILE 23 Ca 0.07 -1.81 -0.27 0.00 -0.26 0.00 0.00 60.65 58.38 1ufx s ILE 23 Cb -0.09 -2.52 0.07 0.00 1.25 0.00 0.00 42.46 41.17 1ufx s ILE 23 CO 0.02 0.00 0.69 -1.83 0.24 0.00 0.00 174.94 174.06 1ufx s GLU 24 N -3.52 0.93 0.00 0.37 -1.05 -1.04 -4.84 118.70 109.54 1ufx s GLU 24 Ca 0.35 0.64 0.00 0.00 -0.15 0.00 0.00 54.97 55.82 1ufx s GLU 24 Cb 0.02 0.44 0.00 0.00 -0.44 0.00 0.00 34.13 34.16 1ufx s GLU 24 CO 0.20 -0.20 0.00 0.41 0.95 0.00 0.00 175.26 176.62 1ufx n GLY 25 N 1.88 0.40 0.00 -3.83 0.00 -1.26 -2.86 105.19 99.52 1ufx n GLY 25 Ca -0.16 -1.73 0.00 0.00 0.00 0.00 0.00 46.02 44.13 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 4.40 0.29 -0.02 0.00 -0.77 -3.11 105.19 105.97 1ufx n GLY 26 Ca 0.00 -1.38 0.07 0.00 0.00 0.00 0.00 46.02 44.70 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 0.89 -0.52 4.61 0.00 -1.46 0.13 119.26 122.90 1ufx h ALA 27 Ca 0.00 0.24 0.05 0.00 0.00 0.00 0.00 54.91 55.21 1ufx h ALA 27 Cb 0.00 0.41 -0.05 0.00 0.00 0.00 0.00 17.79 18.15 1ufx h ALA 27 CO 0.00 -0.43 0.25 -0.97 0.00 0.00 0.00 179.25 178.09 1ufx h ASN 28 N 0.12 0.33 -4.22 0.00 -0.73 -1.89 -3.43 115.58 105.76 1ufx h ASN 28 Ca 0.45 0.04 -0.49 0.00 1.87 0.00 0.00 56.30 58.17 1ufx h ASN 28 Cb 0.81 -0.02 0.05 0.00 0.27 0.00 0.00 38.32 39.43 1ufx h ASN 28 CO -0.68 0.23 0.38 0.42 -0.37 0.00 0.00 177.43 177.41 1ufx s THR 29 N -6.12 4.14 0.21 -3.57 -4.23 0.46 -4.93 115.64 101.60 1ufx s THR 29 Ca -0.13 0.97 -0.10 0.00 -1.18 0.00 0.00 61.69 61.25 1ufx s THR 29 Cb 0.14 -3.54 0.30 0.00 1.34 0.00 0.00 72.50 70.75 1ufx s THR 29 CO 0.74 -0.64 1.26 -1.14 -0.54 0.00 0.00 174.62 174.29 1ufx n ARG 30 N -2.02 -0.12 -2.20 3.99 0.63 -1.26 -3.99 116.66 111.69 1ufx n ARG 30 Ca 0.08 1.25 -0.43 0.00 -0.92 0.00 0.00 57.85 57.83 1ufx n ARG 30 Cb 0.53 -1.87 -0.02 0.00 0.45 0.00 0.00 32.46 31.55 1ufx n ARG 30 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 1ufx s GLN 31 N -5.92 3.94 -0.01 -0.14 2.00 -1.26 -4.92 119.66 113.35 1ufx s GLN 31 Ca -0.12 1.66 -0.25 0.00 -2.00 0.00 0.00 55.36 54.66 1ufx s GLN 31 Cb 0.20 -3.96 -0.19 0.00 0.80 0.00 0.00 33.01 29.86 1ufx s GLN 31 CO 0.61 -1.11 1.28 -1.00 -0.50 0.00 0.00 175.29 174.57 1ufx h PRO 32 N 9.91 0.07 -5.96 1.67 0.13 -1.73 -2.06 132.00 134.03 1ufx h PRO 32 Ca -0.32 -0.04 -0.61 0.00 -0.87 0.00 0.00 66.00 64.17 1ufx h PRO 32 Cb 1.14 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 32.23 1ufx h PRO 32 CO 1.00 0.53 -0.51 -0.51 -0.23 0.00 0.00 178.00 178.28 1ufx s LEU 33 N -9.21 4.29 0.24 1.56 2.01 -1.26 -3.14 118.68 113.17 1ufx s LEU 33 Ca -0.16 0.22 -0.30 0.00 0.01 0.00 0.00 54.13 53.91 1ufx s LEU 33 Cb 0.02 -2.89 -0.09 0.00 0.01 0.00 0.00 46.19 43.24 1ufx s LEU 33 CO 0.69 0.15 1.28 -2.16 1.01 0.00 0.00 176.35 177.31 1ufx s PRO 34 N -2.62 4.42 -0.13 1.29 0.04 -1.25 -4.58 135.00 132.17 1ufx s PRO 34 Ca 0.34 2.05 -0.00 0.00 0.04 0.00 0.00 61.00 63.43 1ufx s PRO 34 Cb -0.13 -3.17 -0.01 0.00 0.04 0.00 0.00 34.50 31.23 1ufx s PRO 34 CO 0.27 -0.17 -0.13 0.50 0.04 0.00 0.00 177.00 177.51 1ufx s ARG 35 N -0.69 3.37 -0.09 4.56 3.52 -1.13 -0.92 118.95 127.56 1ufx s ARG 35 Ca 0.53 -0.69 -0.29 0.00 -0.13 0.00 0.00 55.73 55.15 1ufx s ARG 35 Cb -0.36 -2.62 -0.05 0.00 -1.56 0.00 0.00 34.95 30.35 1ufx s ARG 35 CO 0.42 0.22 1.77 0.42 -0.81 0.00 0.00 175.30 177.32 1ufx s ILE 36 N 0.33 3.43 -0.20 4.11 1.01 0.15 -2.51 121.20 127.51 1ufx s ILE 36 Ca -0.11 0.51 0.11 0.00 0.00 0.00 0.00 60.65 61.16 1ufx s ILE 36 Cb -0.16 -3.38 -0.20 0.00 0.01 0.00 0.00 42.46 38.73 1ufx s ILE 36 CO 0.06 -0.10 -0.04 1.33 0.00 0.00 0.00 174.94 176.19 1ufx n VAL 37 N 5.96 1.31 -3.81 2.92 0.24 -0.81 -1.21 118.33 122.93 1ufx n VAL 37 Ca 0.19 -0.69 -0.13 0.00 -2.04 0.00 0.00 64.34 61.67 1ufx n VAL 37 Cb 0.43 -0.82 -0.14 0.00 -1.47 0.00 0.00 33.84 31.84 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 -1.23 -4.83 115.64 112.11 1ufx s THR 38 Ca -0.18 0.08 0.03 0.00 0.31 0.00 0.00 61.69 61.94 1ufx s THR 38 Cb 0.07 -0.15 0.10 0.00 0.01 0.00 0.00 72.50 72.52 1ufx s THR 38 CO 0.68 0.03 0.04 -0.63 -0.69 0.00 0.00 174.62 174.06 1ufx s ILE 39 N 0.50 2.34 0.43 1.82 1.01 -1.26 -0.59 121.20 125.45 1ufx s ILE 39 Ca -0.04 -2.25 -0.22 0.00 0.00 0.00 0.00 60.65 58.14 1ufx s ILE 39 Cb -0.05 -2.69 -0.12 0.00 0.01 0.00 0.00 42.46 39.61 1ufx s ILE 39 CO -0.02 -0.54 0.66 0.00 0.00 0.00 0.00 174.94 175.04 1ufx n GLN 40 N 4.29 0.74 -0.01 2.79 6.02 -1.12 -4.91 117.38 125.18 1ufx n GLN 40 Ca 0.02 0.27 -0.13 0.00 -0.01 0.00 0.00 57.00 57.14 1ufx n GLN 40 Cb 0.42 -1.65 -0.10 0.00 1.02 0.00 0.00 30.24 29.93 1ufx n GLN 40 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1ufx h ARG 41 N 0.91 -0.00 -1.99 -1.09 -0.00 -1.99 -3.25 114.38 106.98 1ufx h ARG 41 Ca -0.42 0.00 -0.19 0.00 -0.50 0.00 0.00 59.98 58.87 1ufx h ARG 41 Cb 1.39 0.00 -0.07 0.00 0.00 0.00 0.00 29.97 31.29 1ufx h ARG 41 CO 0.52 0.50 -0.22 0.41 0.00 0.00 0.00 179.97 181.18 1ufx n GLY 42 N 0.26 3.07 3.30 0.04 0.00 -1.26 -4.46 105.19 106.14 1ufx n GLY 42 Ca -0.09 -1.05 -0.26 0.00 0.00 0.00 0.00 46.02 44.62 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 1.79 1.28 0.59 -0.02 0.00 -1.23 -4.49 107.32 105.24 1ufx s GLY 43 Ca 0.53 -1.24 0.29 0.00 0.00 0.00 0.00 44.72 44.30 1ufx s GLY 43 CO -0.02 -1.21 1.90 1.48 0.00 0.00 0.00 173.10 175.25 1ufx h SER 44 N 4.29 0.00 0.44 1.64 4.64 -1.87 -1.82 113.55 120.86 1ufx h SER 44 Ca -0.46 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.84 1ufx h SER 44 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.27 1ufx h SER 44 CO 0.41 0.00 -0.21 0.00 -0.87 0.00 0.00 176.83 176.16 1ufx h ALA 45 N 1.46 -0.59 -0.11 5.18 0.00 -1.89 -3.15 119.26 120.16 1ufx h ALA 45 Ca 0.21 -0.17 0.02 0.00 0.00 0.00 0.00 54.91 54.96 1ufx h ALA 45 Cb 1.15 0.23 -0.04 0.00 0.00 0.00 0.00 17.79 19.13 1ufx h ALA 45 CO -0.00 -0.59 -0.34 1.25 0.00 0.00 0.00 179.25 179.57 1ufx h HIS 46 N -1.07 -1.01 -0.83 0.00 6.17 -1.53 -1.46 115.15 115.42 1ufx h HIS 46 Ca -0.06 0.04 0.16 0.00 0.71 0.00 0.00 60.37 61.22 1ufx h HIS 46 Cb 0.53 0.46 -0.16 0.00 2.52 0.00 0.00 27.41 30.77 1ufx h HIS 46 CO 0.02 -0.33 -0.22 0.09 0.71 0.00 0.00 177.93 178.19 1ufx n ASN 47 N -4.34 -0.32 0.05 3.26 3.02 -1.09 0.79 115.26 116.63 1ufx n ASN 47 Ca -0.04 1.43 -0.11 0.00 -0.03 0.00 0.00 54.58 55.84 1ufx n ASN 47 Cb 0.23 -0.42 -0.05 0.00 -0.61 0.00 0.00 39.78 38.92 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ufx n GLY 49 N -1.21 2.59 0.54 0.00 0.00 0.24 -4.79 105.19 102.55 1ufx n GLY 49 Ca -0.06 0.00 0.35 0.00 0.00 0.00 0.00 46.02 46.31 1ufx n GLY 49 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1ufx h GLN 50 N 0.05 0.00 -6.74 1.61 1.08 -1.85 -3.40 115.11 105.87 1ufx h GLN 50 Ca 0.00 0.00 -0.44 0.00 -1.45 0.00 0.00 58.65 56.76 1ufx h GLN 50 Cb 0.00 0.00 0.04 0.00 -0.05 0.00 0.00 27.48 27.47 1ufx h GLN 50 CO 0.00 0.00 -0.09 -0.51 -0.95 0.00 0.00 178.83 177.28 1ufx s LEU 51 N -7.95 3.42 0.11 1.46 1.43 -1.26 -5.13 118.68 110.76 1ufx s LEU 51 Ca -0.05 -0.03 -0.11 0.00 -1.03 0.00 0.00 54.13 52.91 1ufx s LEU 51 Cb 0.21 -2.88 0.01 0.00 0.03 0.00 0.00 46.19 43.56 1ufx s LEU 51 CO 0.75 -0.99 0.26 -0.54 0.23 0.00 0.00 176.35 176.06 1ufx s LYS 52 N -4.65 0.96 -0.44 1.70 1.02 -1.26 -5.01 119.74 112.07 1ufx s LYS 52 Ca 0.55 -0.94 -0.28 0.00 0.02 0.00 0.00 55.97 55.32 1ufx s LYS 52 Cb -0.10 0.38 0.00 0.00 -0.52 0.00 0.00 37.83 37.59 1ufx s LYS 52 CO 0.37 -0.34 1.49 0.08 -0.92 0.00 0.00 175.35 176.04 1ufx s VAL 53 N -3.87 3.79 0.00 3.17 1.01 -1.26 -3.09 120.40 120.15 1ufx s VAL 53 Ca 0.07 0.77 0.00 0.00 0.00 0.00 0.00 61.98 62.82 1ufx s VAL 53 Cb 0.04 -4.15 0.00 0.00 0.00 0.00 0.00 36.38 32.27 1ufx s VAL 53 CO -0.09 -0.79 0.00 0.61 0.00 0.00 0.00 175.10 174.83 1ufx n GLY 54 N 5.20 0.05 3.70 4.51 0.00 -0.35 -4.99 105.19 113.31 1ufx n GLY 54 Ca 0.17 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 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 -0.56 2.14 -0.21 1.61 3.76 -1.18 -4.65 115.29 116.21 1ufx s HIS 55 Ca 0.00 0.92 -0.02 0.00 -0.15 0.00 0.00 55.06 55.81 1ufx s HIS 55 Cb 0.00 -3.31 0.06 0.00 1.11 0.00 0.00 32.58 30.44 1ufx s HIS 55 CO 0.00 -2.84 0.01 0.08 -0.85 0.00 0.00 174.74 171.14 1ufx s VAL 56 N -3.05 0.86 -0.39 -0.90 1.01 -1.26 0.29 120.40 116.95 1ufx s VAL 56 Ca 0.65 -0.77 -0.29 0.00 0.00 0.00 0.00 61.98 61.57 1ufx s VAL 56 Cb -0.17 -1.28 0.00 0.00 0.00 0.00 0.00 36.38 34.93 1ufx s VAL 56 CO 0.57 -0.17 1.53 -0.63 0.00 0.00 0.00 175.10 176.39 1ufx s ILE 57 N 1.71 3.77 -0.14 2.22 1.01 -0.10 -3.65 121.20 126.02 1ufx s ILE 57 Ca -0.03 0.79 0.17 0.00 0.00 0.00 0.00 60.65 61.58 1ufx s ILE 57 Cb -0.18 -4.05 -0.24 0.00 0.01 0.00 0.00 42.46 38.01 1ufx s ILE 57 CO -0.07 -0.67 0.34 0.18 0.00 0.00 0.00 174.94 174.72 1ufx n LEU 58 N 9.26 0.28 -3.82 2.97 4.77 0.41 -3.81 117.00 127.07 1ufx n LEU 58 Ca 0.18 0.13 -0.12 0.00 -0.03 0.00 0.00 56.01 56.17 1ufx n LEU 58 Cb 0.48 0.31 -0.13 0.00 -2.33 0.00 0.00 43.42 41.75 1ufx n LEU 58 CO 0.70 0.36 -0.20 -0.70 -1.33 0.00 0.00 177.39 176.22 1ufx s GLU 59 N -2.71 0.17 -0.07 3.23 2.12 -1.24 -0.68 118.70 119.52 1ufx s GLU 59 Ca -0.08 0.20 0.00 0.00 0.36 0.00 0.00 54.97 55.45 1ufx s GLU 59 Cb 0.08 0.08 0.02 0.00 0.26 0.00 0.00 34.13 34.57 1ufx s GLU 59 CO 0.84 -0.02 -0.05 0.08 -0.54 0.00 0.00 175.26 175.57 1ufx s VAL 60 N 0.06 0.67 -0.99 3.70 1.01 0.45 -1.54 120.40 123.77 1ufx s VAL 60 Ca -0.00 -0.13 -0.03 0.00 0.00 0.00 0.00 61.98 61.82 1ufx s VAL 60 Cb -0.01 -0.72 0.02 0.00 0.00 0.00 0.00 36.38 35.68 1ufx s VAL 60 CO 0.00 0.28 0.16 0.59 0.00 0.00 0.00 175.10 176.13 1ufx n ASN 61 N 4.52 -3.46 0.00 3.32 4.13 -0.99 0.33 115.26 123.11 1ufx n ASN 61 Ca -0.17 0.05 0.00 0.00 1.68 0.00 0.00 54.58 56.14 1ufx n ASN 61 Cb 0.51 -2.93 0.00 0.00 -1.54 0.00 0.00 39.78 35.81 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 -0.88 2.94 3.74 7.41 0.00 -1.26 -5.00 105.19 112.14 1ufx n GLY 62 Ca -0.08 -0.18 -0.35 0.00 0.00 0.00 0.00 46.02 45.41 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 3.49 0.02 0.99 2.01 0.15 -5.02 118.68 120.31 1ufx s LEU 63 Ca 0.00 2.31 -0.00 0.00 0.01 0.00 0.00 54.13 56.45 1ufx s LEU 63 Cb 0.00 -4.59 -0.04 0.00 0.01 0.00 0.00 46.19 41.57 1ufx s LEU 63 CO 0.00 -1.85 0.12 0.42 1.01 0.00 0.00 176.35 176.05 1ufx s THR 64 N -1.87 4.96 -0.54 5.49 -4.23 -1.26 -0.41 115.64 117.77 1ufx s THR 64 Ca 0.74 -0.40 0.05 0.00 -1.18 0.00 0.00 61.69 60.91 1ufx s THR 64 Cb -0.28 -3.32 0.09 0.00 1.34 0.00 0.00 72.50 70.33 1ufx s THR 64 CO 0.39 0.28 0.88 0.18 -0.54 0.00 0.00 174.62 175.81 1ufx n LEU 65 N 0.90 1.91 -0.33 4.79 4.77 0.14 -4.67 117.00 124.51 1ufx n LEU 65 Ca -0.11 -1.48 0.14 0.00 -0.03 0.00 0.00 56.01 54.53 1ufx n LEU 65 Cb 0.52 -0.05 0.36 0.00 -2.33 0.00 0.00 43.42 41.92 1ufx n LEU 65 CO 0.42 0.45 1.21 0.08 -1.33 0.00 0.00 177.39 178.22 1ufx h ARG 66 N 0.98 0.69 -0.57 3.23 0.11 -1.86 -2.05 114.38 114.91 1ufx h ARG 66 Ca 0.00 -0.04 -0.42 0.00 0.10 0.00 0.00 59.98 59.62 1ufx h ARG 66 Cb 0.40 -0.15 -0.33 0.00 1.11 0.00 0.00 29.97 30.99 1ufx h ARG 66 CO 0.00 0.45 -0.76 0.41 0.10 0.00 0.00 179.97 180.17 1ufx n GLY 67 N -1.38 5.92 3.31 0.08 0.00 -1.26 -4.70 105.19 107.16 1ufx n GLY 67 Ca 0.22 -2.30 -0.29 0.00 0.00 0.00 0.00 46.02 43.65 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 -3.49 1.69 0.23 1.61 -0.14 -0.77 -4.89 119.74 113.97 1ufx s LYS 68 Ca 0.47 -1.02 -0.18 0.00 -1.36 0.00 0.00 55.97 53.87 1ufx s LYS 68 Cb 0.40 -1.82 -0.08 0.00 -1.68 0.00 0.00 37.83 34.65 1ufx s LYS 68 CO 0.01 0.47 0.71 -1.21 -0.76 0.00 0.00 175.35 174.57 1ufx s GLU 69 N -1.13 4.19 0.24 1.68 2.02 -1.26 -2.77 118.70 121.67 1ufx s GLU 69 Ca 0.10 0.80 0.08 0.00 0.02 0.00 0.00 54.97 55.97 1ufx s GLU 69 Cb -0.09 -2.82 0.75 0.00 0.10 0.00 0.00 34.13 32.06 1ufx s GLU 69 CO 0.02 0.37 1.12 1.58 0.02 0.00 0.00 175.26 178.37 1ufx n HIS 70 N 0.58 0.64 -0.06 1.61 -0.00 -1.18 0.22 115.22 117.02 1ufx n HIS 70 Ca -0.02 0.85 -0.11 0.00 -0.00 0.00 0.00 57.72 58.44 1ufx n HIS 70 Cb 0.51 -1.15 -0.05 0.00 -0.00 0.00 0.00 29.99 29.31 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 0.32 -0.65 1.57 1.12 -1.92 -2.05 114.38 112.78 1ufx h ARG 71 Ca 0.52 -0.08 0.04 0.00 -1.11 0.00 0.00 59.98 59.34 1ufx h ARG 71 Cb 1.24 -0.04 -0.05 0.00 -0.01 0.00 0.00 29.97 31.11 1ufx h ARG 71 CO -0.61 0.47 0.39 1.49 -3.11 0.00 0.00 179.97 178.59 1ufx h GLU 72 N 0.12 0.72 -0.03 0.20 4.57 0.22 -2.68 114.58 117.70 1ufx h GLU 72 Ca 0.06 -0.04 -0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1ufx h GLU 72 Cb 0.30 -0.16 -0.00 0.00 -0.16 0.00 0.00 28.75 28.73 1ufx h GLU 72 CO 0.00 0.47 0.02 0.00 -1.18 0.00 0.00 179.01 178.32 1ufx h ALA 73 N 1.30 0.03 -1.12 2.92 0.00 -1.03 -2.36 119.26 119.01 1ufx h ALA 73 Ca 0.27 -0.02 0.34 0.00 0.00 0.00 0.00 54.91 55.50 1ufx h ALA 73 Cb 0.09 -0.01 -0.12 0.00 0.00 0.00 0.00 17.79 17.74 1ufx h ALA 73 CO -0.13 -0.45 0.69 0.00 0.00 0.00 0.00 179.25 179.36 1ufx h ALA 74 N 0.98 2.29 -0.05 0.00 0.00 -1.03 0.21 119.26 121.66 1ufx h ALA 74 Ca 0.01 0.12 -0.09 0.00 0.00 0.00 0.00 54.91 54.95 1ufx h ALA 74 Cb 0.03 0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.95 1ufx h ALA 74 CO -0.00 -0.84 -0.31 -0.09 0.00 0.00 0.00 179.25 178.01 1ufx h ARG 75 N 0.28 0.31 -0.35 0.00 2.43 -1.32 -2.60 114.38 113.13 1ufx h ARG 75 Ca 0.71 -0.26 0.07 0.00 -0.81 0.00 0.00 59.98 59.69 1ufx h ARG 75 Cb 1.89 0.06 -0.06 0.00 -0.42 0.00 0.00 29.97 31.44 1ufx h ARG 75 CO -0.44 0.91 -0.04 0.82 -1.51 0.00 0.00 179.97 179.71 1ufx h ILE 76 N -0.21 0.70 0.47 1.20 2.04 -0.15 -0.15 117.51 121.40 1ufx h ILE 76 Ca -0.02 -0.02 -0.02 0.00 1.00 0.00 0.00 64.86 65.79 1ufx h ILE 76 Cb 0.98 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 37.70 1ufx h ILE 76 CO 0.06 0.01 -0.22 0.40 0.00 0.00 0.00 178.15 178.40 1ufx h ILE 77 N 0.06 0.54 -0.64 -0.67 2.04 -1.25 -2.75 117.51 114.84 1ufx h ILE 77 Ca 0.17 -0.12 0.13 0.00 1.00 0.00 0.00 64.86 66.05 1ufx h ILE 77 Cb 0.25 0.59 -0.11 0.00 -0.74 0.00 0.00 36.82 36.81 1ufx h ILE 77 CO -0.32 0.02 0.03 0.00 0.00 0.00 0.00 178.15 177.88 1ufx h ALA 78 N -0.19 0.66 -0.34 1.87 0.00 -1.18 0.37 119.26 120.46 1ufx h ALA 78 Ca -0.06 0.19 0.10 0.00 0.00 0.00 0.00 54.91 55.13 1ufx h ALA 78 Cb 0.51 0.31 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1ufx h ALA 78 CO 0.11 -0.38 0.25 0.93 0.00 0.00 0.00 179.25 180.15 1ufx h GLU 79 N 0.14 0.00 0.00 0.00 4.39 -0.90 0.20 114.58 118.41 1ufx h GLU 79 Ca 0.34 0.00 -0.06 0.00 0.34 0.00 0.00 59.36 59.98 1ufx h GLU 79 Cb 0.55 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.19 1ufx h GLU 79 CO -0.53 0.00 -0.27 0.00 -1.16 0.00 0.00 179.01 177.05 1ufx h ALA 80 N 1.82 1.00 0.07 3.43 0.00 0.03 -2.97 119.26 122.63 1ufx h ALA 80 Ca 0.16 -0.25 -0.20 0.00 0.00 0.00 0.00 54.91 54.62 1ufx h ALA 80 Cb 0.66 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1ufx h ALA 80 CO -0.00 0.34 -1.01 0.35 0.00 0.00 0.00 179.25 178.93 1ufx h PHE 81 N 0.00 0.26 -0.13 0.00 3.57 -0.34 -3.37 116.94 116.93 1ufx h PHE 81 Ca -0.00 -0.19 0.05 0.00 3.53 0.00 0.00 57.97 61.35 1ufx h PHE 81 Cb 0.82 -0.01 -0.06 0.00 2.79 0.00 0.00 35.95 39.49 1ufx h PHE 81 CO 0.00 1.39 -0.27 0.87 -2.23 0.00 0.00 178.31 178.08 1ufx h LYS 82 N -0.61 -0.33 -6.12 1.11 1.57 -1.32 -3.43 116.57 107.44 1ufx h LYS 82 Ca -0.23 0.02 -0.64 0.00 -1.87 0.00 0.00 60.65 57.93 1ufx h LYS 82 Cb 1.48 0.07 0.13 0.00 0.08 0.00 0.00 32.23 33.99 1ufx h LYS 82 CO -0.00 -0.22 -0.49 -2.37 -0.57 0.00 0.00 179.45 175.80 1ufx n THR 83 N -5.38 1.69 0.56 -0.16 5.66 -1.12 -4.89 114.28 110.64 1ufx n THR 83 Ca -0.03 -0.50 0.10 0.00 -3.05 0.00 0.00 64.05 60.57 1ufx n THR 83 Cb 0.30 -0.24 -0.13 0.00 -1.55 0.00 0.00 70.33 68.71 1ufx n THR 83 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1ufx n LYS 84 N 0.96 0.46 0.26 1.09 2.85 -1.26 -4.50 118.16 118.01 1ufx n LYS 84 Ca 0.14 -0.08 -0.16 0.00 -1.05 0.00 0.00 58.31 57.17 1ufx n LYS 84 Cb 0.31 -1.47 -0.08 0.00 -0.65 0.00 0.00 35.03 33.15 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1ufx h ASP 85 N 0.00 -0.87 -3.03 -5.58 1.82 -1.96 -3.43 116.42 103.37 1ufx h ASP 85 Ca 0.00 0.06 -0.49 0.00 -0.39 0.00 0.00 57.03 56.22 1ufx h ASP 85 Cb 0.67 0.28 0.01 0.00 0.68 0.00 0.00 39.33 40.96 1ufx h ASP 85 CO 0.00 -0.49 -0.13 -0.60 -1.61 0.00 0.00 179.24 176.41 1ufx s ARG 86 N -6.03 3.53 -0.17 0.28 3.52 -1.26 -5.02 118.95 113.81 1ufx s ARG 86 Ca -0.17 -0.16 0.16 0.00 -0.13 0.00 0.00 55.73 55.42 1ufx s ARG 86 Cb 0.05 -2.61 0.36 0.00 -1.56 0.00 0.00 34.95 31.19 1ufx s ARG 86 CO 0.63 0.11 1.21 -3.47 -0.81 0.00 0.00 175.30 172.97 1ufx n ASP 87 N -1.65 2.26 -3.69 -2.12 2.03 -1.26 -4.95 116.55 107.16 1ufx n ASP 87 Ca -0.03 -3.39 -0.07 0.00 0.52 0.00 0.00 54.79 51.81 1ufx n ASP 87 Cb 0.55 -0.48 -0.02 0.00 -0.72 0.00 0.00 41.12 40.45 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 -1.92 0.00 0.00 177.20 174.56 1ufx s TYR 88 N -3.01 -0.27 -0.17 -0.67 -0.85 -1.26 -0.43 117.35 110.68 1ufx s TYR 88 Ca 0.35 -0.06 0.00 0.00 -0.52 0.00 0.00 57.07 56.85 1ufx s TYR 88 Cb 0.32 0.64 0.04 0.00 0.38 0.00 0.00 41.96 43.34 1ufx s TYR 88 CO -0.00 -0.96 -0.10 0.42 -1.52 0.00 0.00 175.55 173.39 1ufx s ILE 89 N -3.62 1.45 0.08 -3.49 1.01 0.20 -4.91 121.20 111.92 1ufx s ILE 89 Ca 0.08 -0.77 -0.31 0.00 0.00 0.00 0.00 60.65 59.65 1ufx s ILE 89 Cb -0.03 -1.51 -0.08 0.00 0.01 0.00 0.00 42.46 40.86 1ufx s ILE 89 CO -0.00 0.25 1.48 -0.62 0.00 0.00 0.00 174.94 176.04 1ufx s ASP 90 N 1.50 6.74 -0.30 3.58 2.15 -1.26 -2.17 116.67 126.91 1ufx s ASP 90 Ca 0.01 2.34 0.00 0.00 0.43 0.00 0.00 52.55 55.34 1ufx s ASP 90 Cb -0.15 -2.57 0.09 0.00 -0.30 0.00 0.00 42.92 39.99 1ufx s ASP 90 CO -0.09 -0.75 0.06 -0.36 -0.17 0.00 0.00 175.17 173.86 1ufx s PHE 91 N 1.87 2.24 -0.40 -5.34 0.08 0.10 -2.35 117.98 114.18 1ufx s PHE 91 Ca 0.67 -1.96 -0.23 0.00 0.12 0.00 0.00 56.93 55.54 1ufx s PHE 91 Cb -0.37 -1.91 0.02 0.00 -0.57 0.00 0.00 43.02 40.18 1ufx s PHE 91 CO 0.30 -0.86 0.77 -1.17 -0.10 0.00 0.00 175.22 174.16 1ufx s LEU 92 N 1.44 4.19 0.33 -0.37 2.96 -0.59 -0.51 118.68 126.12 1ufx s LEU 92 Ca 0.07 0.14 0.10 0.00 -0.22 0.00 0.00 54.13 54.21 1ufx s LEU 92 Cb -0.18 -2.97 -0.06 0.00 0.50 0.00 0.00 46.19 43.48 1ufx s LEU 92 CO -0.17 -0.80 -0.11 0.68 -1.32 0.00 0.00 176.35 174.64 1ufx s VAL 93 N 3.14 2.38 -0.26 1.68 -7.23 0.24 -0.44 120.40 119.91 1ufx s VAL 93 Ca 0.30 -2.22 -0.01 0.00 -1.81 0.00 0.00 61.98 58.23 1ufx s VAL 93 Cb -0.13 -2.58 0.14 0.00 0.56 0.00 0.00 36.38 34.37 1ufx s VAL 93 CO 0.19 -0.26 0.39 0.28 -0.31 0.00 0.00 175.10 175.39 1ufx s THR 94 N -2.56 -0.61 -1.01 5.32 -1.32 -1.24 0.46 115.64 114.68 1ufx s THR 94 Ca 0.32 -0.15 -0.26 0.00 -1.21 0.00 0.00 61.69 60.39 1ufx s THR 94 Cb -0.00 -0.87 -0.19 0.00 -1.51 0.00 0.00 72.50 69.92 1ufx s THR 94 CO 0.17 -0.18 2.18 -1.61 -2.21 0.00 0.00 174.62 172.97 1ufx s GLU 95 N 2.54 1.37 0.35 7.08 2.02 -1.26 -4.57 118.70 126.24 1ufx s GLU 95 Ca 0.12 -0.22 -0.28 0.00 0.02 0.00 0.00 54.97 54.61 1ufx s GLU 95 Cb -0.14 -4.94 -0.12 0.00 0.10 0.00 0.00 34.13 29.02 1ufx s GLU 95 CO -0.21 -5.12 1.34 1.19 0.02 0.00 0.00 175.26 172.48 1ufx n PHE 96 N 19.08 2.46 -0.05 1.61 3.72 -1.26 -4.90 117.46 138.12 1ufx n PHE 96 Ca 0.43 0.53 -0.10 0.00 -0.05 0.00 0.00 57.45 58.26 1ufx n PHE 96 Cb 0.46 -2.44 -0.04 0.00 -0.94 0.00 0.00 39.48 36.51 1ufx n PHE 96 CO 0.00 0.00 0.00 -0.97 -0.05 0.00 0.00 176.76 175.74 1ufx h ASN 97 N 2.65 -1.15 -3.92 4.37 -0.73 -2.04 -3.42 115.58 111.33 1ufx h ASN 97 Ca -0.47 0.17 -0.56 0.00 1.87 0.00 0.00 56.30 57.32 1ufx h ASN 97 Cb 1.27 0.50 0.14 0.00 0.27 0.00 0.00 38.32 40.50 1ufx h ASN 97 CO 0.63 -0.37 0.56 -0.24 -0.37 0.00 0.00 177.43 177.64 1ufx n SER 98 N -5.42 2.56 0.00 1.15 2.88 -1.26 -4.23 113.62 109.30 1ufx n SER 98 Ca -0.02 0.99 0.00 0.00 -1.33 0.00 0.00 58.87 58.51 1ufx n SER 98 Cb 0.34 -1.55 0.00 0.00 -0.75 0.00 0.00 64.21 62.25 1ufx n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufx n GLY 99 N 0.79 1.90 0.06 0.46 0.00 -1.26 -4.88 105.19 102.26 1ufx n GLY 99 Ca 0.10 -0.51 -0.13 0.00 0.00 0.00 0.00 46.02 45.48 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 0.00 0.03 -6.11 1.61 0.13 -1.88 -3.45 132.00 122.33 1ufx h PRO 100 Ca 0.00 -0.01 -0.75 0.00 -0.87 0.00 0.00 66.00 64.36 1ufx h PRO 100 Cb 0.00 0.00 0.05 0.00 0.13 0.00 0.00 31.00 31.18 1ufx h PRO 100 CO 0.00 0.51 0.30 -1.13 -0.23 0.00 0.00 178.00 177.45 1ufx n SER 101 N -4.83 0.85 -4.70 1.44 3.41 -1.26 -4.87 113.62 103.66 1ufx n SER 101 Ca -0.08 1.14 -0.42 0.00 -0.26 0.00 0.00 58.87 59.25 1ufx n SER 101 Cb 0.26 -1.03 -0.03 0.00 -0.26 0.00 0.00 64.21 63.15 1ufx n SER 101 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1ufx s SER 102 N 0.60 7.28 0.00 4.04 0.15 -1.26 -5.06 113.70 119.45 1ufx s SER 102 Ca 0.90 1.59 0.00 0.00 0.70 0.00 0.00 55.95 59.14 1ufx s SER 102 Cb -1.15 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 60.59 1ufx s SER 102 CO 0.55 -0.39 0.00 0.61 1.20 0.00 0.00 173.24 175.22