#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx h SER 2 N 0.00 0.82 -1.44 1.61 0.87 -2.14 -3.36 113.55 109.90 1ufx h SER 2 Ca 0.00 -0.17 -0.60 0.00 -1.23 0.00 0.00 61.79 59.79 1ufx h SER 2 Cb 0.00 -0.21 -0.11 0.00 -0.44 0.00 0.00 62.40 61.64 1ufx h SER 2 CO 0.00 0.77 1.36 -0.55 -0.53 0.00 0.00 176.83 177.87 1ufx s SER 3 N -6.09 6.46 0.44 6.23 0.15 -1.26 -4.98 113.70 114.64 1ufx s SER 3 Ca -0.13 -1.35 0.07 0.00 0.70 0.00 0.00 55.95 55.25 1ufx s SER 3 Cb 0.13 -2.55 -0.01 0.00 -1.71 0.00 0.00 66.02 61.88 1ufx s SER 3 CO 0.79 -1.51 0.40 -0.83 1.20 0.00 0.00 173.24 173.29 1ufx s GLY 4 N 4.65 2.15 -0.21 9.45 0.00 -1.26 -5.14 107.32 116.97 1ufx s GLY 4 Ca 0.43 -1.83 -0.11 0.00 0.00 0.00 0.00 44.72 43.21 1ufx s GLY 4 CO -0.06 -1.73 0.49 -1.35 0.00 0.00 0.00 173.10 170.45 1ufx s SER 5 N -4.17 -0.62 0.34 1.64 1.04 -1.26 -5.16 113.70 105.52 1ufx s SER 5 Ca 0.47 1.09 -0.10 0.00 0.48 0.00 0.00 55.95 57.89 1ufx s SER 5 Cb -0.03 1.06 -0.07 0.00 0.10 0.00 0.00 66.02 67.09 1ufx s SER 5 CO 0.28 -0.21 0.69 -0.44 0.98 0.00 0.00 173.24 174.53 1ufx s SER 6 N 1.68 6.55 -0.26 7.02 0.01 -1.26 -5.08 113.70 122.35 1ufx s SER 6 Ca -0.09 1.02 -0.30 0.00 1.31 0.00 0.00 55.95 57.90 1ufx s SER 6 Cb -0.08 -2.27 0.18 0.00 0.21 0.00 0.00 66.02 64.06 1ufx s SER 6 CO -0.15 -0.28 1.30 -0.83 0.41 0.00 0.00 173.24 173.69 1ufx s GLY 7 N -2.94 0.02 -0.22 3.44 0.00 -1.26 -4.89 107.32 101.46 1ufx s GLY 7 Ca 0.49 2.67 -0.01 0.00 0.00 0.00 0.00 44.72 47.88 1ufx s GLY 7 CO 0.28 1.08 -0.02 -1.59 0.00 0.00 0.00 173.10 172.85 1ufx s THR 8 N -1.06 1.12 -0.12 0.90 2.01 0.41 -4.96 115.64 113.93 1ufx s THR 8 Ca 0.07 -0.95 -0.29 0.00 0.31 0.00 0.00 61.69 60.83 1ufx s THR 8 Cb -0.01 -1.48 -0.02 0.00 0.01 0.00 0.00 72.50 70.99 1ufx s THR 8 CO -0.06 -0.15 1.31 -0.22 -0.69 0.00 0.00 174.62 174.81 1ufx s LEU 9 N 1.58 4.22 -0.18 4.42 1.98 -1.26 -0.58 118.68 128.87 1ufx s LEU 9 Ca -0.04 1.81 -0.01 0.00 -2.89 0.00 0.00 54.13 53.00 1ufx s LEU 9 Cb -0.18 -3.54 0.00 0.00 0.66 0.00 0.00 46.19 43.13 1ufx s LEU 9 CO -0.07 -0.75 -0.12 -0.69 -1.89 0.00 0.00 176.35 172.83 1ufx s VAL 10 N 3.25 2.79 -0.54 1.68 1.01 0.13 -4.95 120.40 123.77 1ufx s VAL 10 Ca 0.58 -0.71 -0.18 0.00 0.00 0.00 0.00 61.98 61.67 1ufx s VAL 10 Cb -0.24 -2.21 0.09 0.00 0.00 0.00 0.00 36.38 34.02 1ufx s VAL 10 CO 0.18 0.49 0.59 -0.60 0.00 0.00 0.00 175.10 175.76 1ufx s ARG 11 N 1.13 3.04 -0.34 2.72 3.52 -1.26 0.06 118.95 127.82 1ufx s ARG 11 Ca 0.01 -1.32 -0.15 0.00 -0.13 0.00 0.00 55.73 54.14 1ufx s ARG 11 Cb -0.14 -4.21 -0.01 0.00 -1.56 0.00 0.00 34.95 29.02 1ufx s ARG 11 CO -0.04 -1.34 0.36 0.08 -0.81 0.00 0.00 175.30 173.55 1ufx s VAL 12 N 2.25 5.17 0.11 7.11 1.01 -1.10 -4.95 120.40 130.00 1ufx s VAL 12 Ca 0.09 0.09 -0.30 0.00 0.00 0.00 0.00 61.98 61.85 1ufx s VAL 12 Cb -0.24 -3.81 -0.06 0.00 0.00 0.00 0.00 36.38 32.27 1ufx s VAL 12 CO 0.07 -0.07 1.10 -0.75 0.00 0.00 0.00 175.10 175.45 1ufx s LYS 13 N 2.02 4.55 -0.21 2.72 2.47 -1.26 -0.64 119.74 129.39 1ufx s LYS 13 Ca 0.12 1.66 -0.05 0.00 -1.56 0.00 0.00 55.97 56.14 1ufx s LYS 13 Cb -0.16 -3.34 -0.19 0.00 -1.46 0.00 0.00 37.83 32.68 1ufx s LYS 13 CO 0.12 -0.03 2.91 1.63 0.16 0.00 0.00 175.35 180.13 1ufx n LYS 14 N 3.13 1.80 0.08 4.03 5.02 -1.10 -4.31 118.16 126.82 1ufx n LYS 14 Ca 0.05 -0.96 -0.05 0.00 -2.02 0.00 0.00 58.31 55.33 1ufx n LYS 14 Cb 0.47 -2.01 -0.03 0.00 -0.02 0.00 0.00 35.03 33.44 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 3.94 0.00 -4.21 4.39 0.87 -1.91 -3.46 113.55 113.18 1ufx h SER 15 Ca 0.24 0.00 -0.51 0.00 -1.23 0.00 0.00 61.79 60.29 1ufx h SER 15 Cb 1.05 0.00 0.11 0.00 -0.44 0.00 0.00 62.40 63.12 1ufx h SER 15 CO 0.50 0.88 0.37 0.00 -0.53 0.00 0.00 176.83 178.05 1ufx s ALA 16 N -2.98 2.38 0.29 6.23 0.00 -1.26 -4.94 121.76 121.47 1ufx s ALA 16 Ca 0.00 0.55 0.04 0.00 0.00 0.00 0.00 51.96 52.55 1ufx s ALA 16 Cb 0.11 -3.33 0.43 0.00 0.00 0.00 0.00 23.12 20.33 1ufx s ALA 16 CO 0.80 -1.44 1.71 0.00 0.00 0.00 0.00 175.76 176.84 1ufx h ALA 17 N -0.20 1.10 -2.52 0.00 0.00 -1.89 -3.46 119.26 112.30 1ufx h ALA 17 Ca -0.46 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 53.97 1ufx h ALA 17 Cb 1.25 -0.11 -0.19 0.00 0.00 0.00 0.00 17.79 18.74 1ufx h ALA 17 CO 0.53 0.56 -0.26 -0.08 0.00 0.00 0.00 179.25 180.00 1ufx s THR 18 N -4.36 0.06 0.27 0.00 -1.32 -1.26 -5.12 115.64 103.92 1ufx s THR 18 Ca -0.06 -0.53 -0.24 0.00 -1.21 0.00 0.00 61.69 59.65 1ufx s THR 18 Cb 0.14 -0.72 -0.09 0.00 -1.51 0.00 0.00 72.50 70.32 1ufx s THR 18 CO 0.78 -0.29 0.85 -0.22 -2.21 0.00 0.00 174.62 173.53 1ufx s LEU 19 N -1.55 4.37 -0.39 9.08 0.20 -1.26 -3.83 118.68 125.29 1ufx s LEU 19 Ca -0.11 1.67 0.04 0.00 0.69 0.00 0.00 54.13 56.42 1ufx s LEU 19 Cb -0.04 -3.80 0.16 0.00 -0.43 0.00 0.00 46.19 42.08 1ufx s LEU 19 CO 0.02 -0.01 0.40 -0.83 -0.29 0.00 0.00 176.35 175.64 1ufx s GLY 20 N -1.59 0.08 -0.03 7.98 0.00 -1.26 -4.95 107.32 107.55 1ufx s GLY 20 Ca 0.46 -1.20 0.01 0.00 0.00 0.00 0.00 44.72 44.00 1ufx s GLY 20 CO 0.23 2.71 -0.04 -0.26 0.00 0.00 0.00 173.10 175.74 1ufx s ILE 21 N 1.14 0.46 0.00 0.90 -4.36 -1.26 -2.08 121.20 116.01 1ufx s ILE 21 Ca 0.21 -0.12 0.02 0.00 -0.26 0.00 0.00 60.65 60.50 1ufx s ILE 21 Cb -0.12 -0.47 -0.04 0.00 1.25 0.00 0.00 42.46 43.09 1ufx s ILE 21 CO -0.05 0.19 -0.03 0.00 0.24 0.00 0.00 174.94 175.29 1ufx s ALA 22 N 0.65 3.16 0.30 2.27 0.00 0.04 -4.99 121.76 123.19 1ufx s ALA 22 Ca -0.08 -0.99 -0.00 0.00 0.00 0.00 0.00 51.96 50.88 1ufx s ALA 22 Cb -0.11 -1.24 -0.02 0.00 0.00 0.00 0.00 23.12 21.75 1ufx s ALA 22 CO -0.00 0.63 0.34 0.96 0.00 0.00 0.00 175.76 177.69 1ufx s ILE 23 N -1.05 0.00 0.37 0.00 -4.36 -1.26 -2.12 121.20 112.78 1ufx s ILE 23 Ca 0.19 -1.78 -0.05 0.00 -0.26 0.00 0.00 60.65 58.74 1ufx s ILE 23 Cb -0.11 -2.52 0.02 0.00 1.25 0.00 0.00 42.46 41.10 1ufx s ILE 23 CO 0.09 0.00 0.58 -1.84 0.24 0.00 0.00 174.94 174.02 1ufx n GLU 24 N -0.50 0.84 0.00 0.37 0.28 -0.81 -4.82 120.64 116.00 1ufx n GLU 24 Ca 0.03 -2.73 0.00 0.00 -0.16 0.00 0.00 57.16 54.30 1ufx n GLU 24 Cb 0.63 2.80 0.00 0.00 1.43 0.00 0.00 31.44 36.29 1ufx n GLU 24 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1ufx n GLY 25 N -0.58 -1.22 0.00 -1.84 0.00 -1.26 -2.35 105.19 97.94 1ufx n GLY 25 Ca -0.02 -1.26 0.00 0.00 0.00 0.00 0.00 46.02 44.74 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 4.45 0.48 -0.02 0.00 0.30 -3.05 105.19 107.34 1ufx n GLY 26 Ca 0.00 -1.24 0.23 0.00 0.00 0.00 0.00 46.02 45.00 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 2.65 -0.51 4.61 0.00 -1.31 0.41 119.26 125.11 1ufx h ALA 27 Ca 0.00 -0.03 -0.35 0.00 0.00 0.00 0.00 54.91 54.53 1ufx h ALA 27 Cb 0.00 0.06 -0.15 0.00 0.00 0.00 0.00 17.79 17.70 1ufx h ALA 27 CO 0.00 -1.42 0.45 -1.71 0.00 0.00 0.00 179.25 176.57 1ufx n ASN 28 N -3.21 6.56 -3.60 0.00 2.85 -1.26 -4.85 115.26 111.74 1ufx n ASN 28 Ca 0.17 -3.12 -0.03 0.00 -0.11 0.00 0.00 54.58 51.49 1ufx n ASN 28 Cb 1.27 -1.06 -0.02 0.00 1.24 0.00 0.00 39.78 41.22 1ufx n ASN 28 CO 0.00 0.00 0.00 0.28 -2.11 0.00 0.00 177.26 175.43 1ufx s THR 29 N -2.47 0.00 0.40 -0.44 -1.32 0.14 -5.00 115.64 106.96 1ufx s THR 29 Ca 0.34 -0.07 0.31 0.00 -1.21 0.00 0.00 61.69 61.06 1ufx s THR 29 Cb 0.26 -1.26 0.47 0.00 -1.51 0.00 0.00 72.50 70.47 1ufx s THR 29 CO -0.01 0.00 1.37 -1.14 -2.21 0.00 0.00 174.62 172.63 1ufx n ARG 30 N -0.20 -0.03 -3.19 7.08 0.00 -1.26 -3.70 116.66 115.37 1ufx n ARG 30 Ca -0.02 1.08 -0.42 0.00 -0.00 0.00 0.00 57.85 58.49 1ufx n ARG 30 Cb 0.59 -2.18 -0.07 0.00 0.00 0.00 0.00 32.46 30.80 1ufx n ARG 30 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.63 176.49 1ufx s GLN 31 N -4.99 3.41 -0.01 -0.14 2.00 -1.26 -4.95 119.66 113.71 1ufx s GLN 31 Ca -0.06 -0.32 -0.25 0.00 -2.00 0.00 0.00 55.36 52.73 1ufx s GLN 31 Cb 0.27 -3.89 -0.19 0.00 0.80 0.00 0.00 33.01 29.99 1ufx s GLN 31 CO 0.73 -0.83 1.28 -1.00 -0.50 0.00 0.00 175.29 174.97 1ufx h PRO 32 N 8.67 0.07 -6.09 1.67 0.13 -1.73 0.87 132.00 135.59 1ufx h PRO 32 Ca -0.26 -0.03 -0.54 0.00 -0.87 0.00 0.00 66.00 64.29 1ufx h PRO 32 Cb 1.11 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.22 1ufx h PRO 32 CO 0.83 0.54 -0.44 -0.51 -0.23 0.00 0.00 178.00 178.19 1ufx s LEU 33 N -9.20 4.31 0.31 1.56 2.01 -1.26 -1.86 118.68 114.54 1ufx s LEU 33 Ca -0.16 0.22 -0.29 0.00 0.01 0.00 0.00 54.13 53.92 1ufx s LEU 33 Cb 0.02 -2.97 -0.10 0.00 0.01 0.00 0.00 46.19 43.16 1ufx s LEU 33 CO 0.69 0.03 1.23 -2.16 1.01 0.00 0.00 176.35 177.15 1ufx s PRO 34 N -3.25 4.46 -0.13 1.29 0.04 -1.25 -4.39 135.00 131.78 1ufx s PRO 34 Ca 0.35 2.06 0.02 0.00 0.04 0.00 0.00 61.00 63.47 1ufx s PRO 34 Cb -0.11 -3.12 0.00 0.00 0.04 0.00 0.00 34.50 31.31 1ufx s PRO 34 CO 0.29 -0.04 -0.19 0.50 0.04 0.00 0.00 177.00 177.60 1ufx s ARG 35 N -1.61 3.15 -0.23 4.56 3.52 -0.99 -1.18 118.95 126.17 1ufx s ARG 35 Ca 0.47 -0.80 -0.29 0.00 -0.13 0.00 0.00 55.73 54.99 1ufx s ARG 35 Cb -0.37 -2.50 -0.04 0.00 -1.56 0.00 0.00 34.95 30.49 1ufx s ARG 35 CO 0.48 0.07 1.85 0.42 -0.81 0.00 0.00 175.30 177.32 1ufx s ILE 36 N 0.64 3.39 -0.16 4.11 1.01 0.12 -1.93 121.20 128.38 1ufx s ILE 36 Ca -0.10 0.42 0.17 0.00 0.00 0.00 0.00 60.65 61.14 1ufx s ILE 36 Cb -0.16 -3.45 -0.25 0.00 0.01 0.00 0.00 42.46 38.61 1ufx s ILE 36 CO 0.02 -0.23 0.24 1.33 0.00 0.00 0.00 174.94 176.30 1ufx n VAL 37 N 6.97 1.38 -3.79 2.92 0.24 -0.90 -0.45 118.33 124.69 1ufx n VAL 37 Ca 0.23 -0.83 -0.13 0.00 -2.04 0.00 0.00 64.34 61.57 1ufx n VAL 37 Cb 0.45 -0.58 -0.11 0.00 -1.47 0.00 0.00 33.84 32.13 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 -2.57 0.01 -0.37 3.34 2.01 -1.23 -4.77 115.64 112.07 1ufx s THR 38 Ca -0.09 -0.10 0.03 0.00 0.31 0.00 0.00 61.69 61.85 1ufx s THR 38 Cb 0.07 -0.39 0.11 0.00 0.01 0.00 0.00 72.50 72.30 1ufx s THR 38 CO 0.83 -0.05 0.10 -0.63 -0.69 0.00 0.00 174.62 174.18 1ufx s ILE 39 N -0.11 2.02 0.09 1.82 1.01 -1.26 -0.78 121.20 123.99 1ufx s ILE 39 Ca -0.02 -2.34 -0.36 0.00 0.00 0.00 0.00 60.65 57.93 1ufx s ILE 39 Cb -0.03 -2.48 -0.15 0.00 0.01 0.00 0.00 42.46 39.81 1ufx s ILE 39 CO 0.01 -0.66 1.46 0.00 0.00 0.00 0.00 174.94 175.75 1ufx n GLN 40 N 4.13 1.55 -1.78 2.79 1.13 -0.88 -4.87 117.38 119.46 1ufx n GLN 40 Ca 0.03 0.56 -0.39 0.00 -1.94 0.00 0.00 57.00 55.26 1ufx n GLN 40 Cb 0.40 -2.26 0.03 0.00 0.11 0.00 0.00 30.24 28.52 1ufx n GLN 40 CO 0.00 0.00 0.00 0.50 -1.44 0.00 0.00 177.06 176.12 1ufx s ARG 41 N 0.90 3.43 0.00 -1.09 3.52 -1.26 -2.95 118.95 121.50 1ufx s ARG 41 Ca 0.83 2.35 0.00 0.00 -0.13 0.00 0.00 55.73 58.78 1ufx s ARG 41 Cb -0.85 -2.48 0.00 0.00 -1.56 0.00 0.00 34.95 30.07 1ufx s ARG 41 CO 0.45 -1.00 0.00 0.41 -0.81 0.00 0.00 175.30 174.35 1ufx n GLY 42 N 0.64 2.26 2.48 8.12 0.00 -1.26 -4.99 105.19 112.45 1ufx n GLY 42 Ca 0.07 -0.41 -0.31 0.00 0.00 0.00 0.00 46.02 45.37 1ufx n GLY 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1ufx n GLY 43 N 0.00 -2.12 0.52 -0.02 0.00 -1.15 -3.65 105.19 98.77 1ufx n GLY 43 Ca 0.00 -0.03 0.31 0.00 0.00 0.00 0.00 46.02 46.30 1ufx n GLY 43 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1ufx h SER 44 N 0.21 0.00 0.40 1.61 4.64 -1.87 0.83 113.55 119.37 1ufx h SER 44 Ca -0.28 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.02 1ufx h SER 44 Cb 1.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.18 1ufx h SER 44 CO 0.35 0.00 -0.19 0.00 -0.87 0.00 0.00 176.83 176.12 1ufx h ALA 45 N 1.08 -0.69 0.23 5.18 0.00 -1.88 -3.17 119.26 120.01 1ufx h ALA 45 Ca 0.49 -0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.27 1ufx h ALA 45 Cb 2.38 0.21 0.00 0.00 0.00 0.00 0.00 17.79 20.38 1ufx h ALA 45 CO -0.01 -0.65 -0.11 1.25 0.00 0.00 0.00 179.25 179.73 1ufx h HIS 46 N -0.86 -0.28 -0.79 0.00 6.17 -1.36 -2.71 115.15 115.31 1ufx h HIS 46 Ca -0.05 -0.01 0.14 0.00 0.71 0.00 0.00 60.37 61.16 1ufx h HIS 46 Cb 0.41 0.09 -0.14 0.00 2.52 0.00 0.00 27.41 30.30 1ufx h HIS 46 CO 0.04 -0.14 -0.26 -1.71 0.71 0.00 0.00 177.93 176.56 1ufx n ASN 47 N -5.20 -0.42 -0.12 3.26 5.15 0.14 0.12 115.26 118.18 1ufx n ASN 47 Ca -0.09 1.38 -0.10 0.00 -0.60 0.00 0.00 54.58 55.17 1ufx n ASN 47 Cb 0.16 -0.36 -0.02 0.00 -0.53 0.00 0.00 39.78 39.03 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1ufx n GLY 49 N -0.61 2.85 0.58 0.00 0.00 0.33 -4.83 105.19 103.50 1ufx n GLY 49 Ca -0.01 0.00 0.40 0.00 0.00 0.00 0.00 46.02 46.41 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 0.66 0.02 -6.77 1.61 4.15 -1.84 -3.40 115.11 109.55 1ufx h GLN 50 Ca 0.00 -0.00 -0.45 0.00 0.77 0.00 0.00 58.65 58.97 1ufx h GLN 50 Cb 0.00 -0.01 0.04 0.00 0.21 0.00 0.00 27.48 27.72 1ufx h GLN 50 CO 0.00 0.02 -0.06 -0.51 -1.93 0.00 0.00 178.83 176.35 1ufx s LEU 51 N -8.34 3.47 -0.09 -2.39 1.43 -1.26 -5.12 118.68 106.38 1ufx s LEU 51 Ca -0.05 0.17 -0.10 0.00 -1.03 0.00 0.00 54.13 53.12 1ufx s LEU 51 Cb 0.25 -3.04 0.02 0.00 0.03 0.00 0.00 46.19 43.45 1ufx s LEU 51 CO 0.83 -0.91 0.27 -0.54 0.23 0.00 0.00 176.35 176.23 1ufx s LYS 52 N -4.66 0.35 -0.22 1.70 1.02 -1.26 -4.98 119.74 111.69 1ufx s LYS 52 Ca 0.52 0.29 -0.33 0.00 0.02 0.00 0.00 55.97 56.48 1ufx s LYS 52 Cb -0.10 0.17 -0.10 0.00 -0.52 0.00 0.00 37.83 37.28 1ufx s LYS 52 CO 0.38 -0.05 2.09 0.28 -0.92 0.00 0.00 175.35 177.13 1ufx n VAL 53 N 2.74 0.38 0.00 3.17 0.31 -1.26 -2.38 118.33 121.28 1ufx n VAL 53 Ca -0.14 -0.26 0.00 0.00 -0.01 0.00 0.00 64.34 63.93 1ufx n VAL 53 Cb 0.58 -1.99 0.00 0.00 -0.91 0.00 0.00 33.84 31.51 1ufx n VAL 53 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 1ufx n GLY 54 N 5.56 0.16 3.80 2.92 0.00 0.40 -5.00 105.19 113.03 1ufx n GLY 54 Ca 0.31 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.15 1.45 -0.19 1.61 3.76 -1.00 -4.71 115.29 115.06 1ufx s HIS 55 Ca 0.00 0.47 -0.04 0.00 -0.15 0.00 0.00 55.06 55.34 1ufx s HIS 55 Cb 0.00 -3.77 0.06 0.00 1.11 0.00 0.00 32.58 29.98 1ufx s HIS 55 CO 0.00 -2.96 0.07 0.08 -0.85 0.00 0.00 174.74 171.08 1ufx s VAL 56 N -3.51 0.18 -0.43 -0.90 1.01 -1.26 0.12 120.40 115.62 1ufx s VAL 56 Ca 0.71 -0.36 -0.29 0.00 0.00 0.00 0.00 61.98 62.04 1ufx s VAL 56 Cb -0.08 -0.79 0.01 0.00 0.00 0.00 0.00 36.38 35.52 1ufx s VAL 56 CO 0.54 -0.27 1.47 -0.63 0.00 0.00 0.00 175.10 176.21 1ufx s ILE 57 N 2.02 3.82 -0.13 2.22 1.01 -0.32 -3.57 121.20 126.25 1ufx s ILE 57 Ca 0.01 0.82 0.18 0.00 0.00 0.00 0.00 60.65 61.66 1ufx s ILE 57 Cb -0.16 -4.16 -0.21 0.00 0.01 0.00 0.00 42.46 37.93 1ufx s ILE 57 CO -0.10 -0.77 0.52 0.18 0.00 0.00 0.00 174.94 174.77 1ufx n LEU 58 N 9.20 0.42 -3.74 2.97 4.77 0.69 -3.77 117.00 127.53 1ufx n LEU 58 Ca 0.17 0.19 -0.13 0.00 -0.03 0.00 0.00 56.01 56.20 1ufx n LEU 58 Cb 0.48 0.19 -0.10 0.00 -2.33 0.00 0.00 43.42 41.67 1ufx n LEU 58 CO 0.70 0.23 0.05 -0.70 -1.33 0.00 0.00 177.39 176.34 1ufx s GLU 59 N -2.91 0.55 -0.05 3.23 2.12 -1.24 -0.24 118.70 120.16 1ufx s GLU 59 Ca -0.06 0.24 -0.02 0.00 0.36 0.00 0.00 54.97 55.49 1ufx s GLU 59 Cb 0.09 0.25 0.04 0.00 0.26 0.00 0.00 34.13 34.77 1ufx s GLU 59 CO 0.84 -0.11 0.09 0.08 -0.54 0.00 0.00 175.26 175.62 1ufx s VAL 60 N -0.42 -0.12 -1.55 3.70 1.01 0.63 -1.16 120.40 122.50 1ufx s VAL 60 Ca -0.05 0.32 -0.01 0.00 0.00 0.00 0.00 61.98 62.23 1ufx s VAL 60 Cb -0.03 -0.18 0.00 0.00 0.00 0.00 0.00 36.38 36.17 1ufx s VAL 60 CO 0.02 0.13 0.11 -3.20 0.00 0.00 0.00 175.10 172.17 1ufx n ASN 61 N 4.85 -5.35 0.00 3.32 2.85 -1.13 -1.03 115.26 118.77 1ufx n ASN 61 Ca -0.14 -0.02 0.00 0.00 -0.11 0.00 0.00 54.58 54.31 1ufx n ASN 61 Cb 0.50 -4.45 0.00 0.00 1.24 0.00 0.00 39.78 37.08 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 -1.05 2.86 3.65 8.20 0.00 -1.26 -5.00 105.19 112.58 1ufx n GLY 62 Ca -0.19 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.40 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 4.02 0.30 0.99 1.02 -0.20 -5.01 118.68 119.79 1ufx s LEU 63 Ca 0.00 1.28 -0.27 0.00 0.02 0.00 0.00 54.13 55.16 1ufx s LEU 63 Cb 0.00 -3.54 -0.10 0.00 0.02 0.00 0.00 46.19 42.57 1ufx s LEU 63 CO 0.00 -0.83 0.95 0.28 0.02 0.00 0.00 176.35 176.77 1ufx s THR 64 N 3.61 4.14 -1.96 5.49 -1.32 -1.26 -0.27 115.64 124.08 1ufx s THR 64 Ca 0.48 1.88 0.22 0.00 -1.21 0.00 0.00 61.69 63.07 1ufx s THR 64 Cb -0.15 -4.09 0.65 0.00 -1.51 0.00 0.00 72.50 67.40 1ufx s THR 64 CO 0.14 0.24 1.55 0.18 -2.21 0.00 0.00 174.62 174.51 1ufx n LEU 65 N 0.80 3.97 -0.39 9.08 4.77 0.66 -4.52 117.00 131.39 1ufx n LEU 65 Ca 0.01 -1.99 0.31 0.00 -0.03 0.00 0.00 56.01 54.31 1ufx n LEU 65 Cb 0.49 -0.50 0.58 0.00 -2.33 0.00 0.00 43.42 41.66 1ufx n LEU 65 CO 0.46 0.98 1.19 0.08 -1.33 0.00 0.00 177.39 178.77 1ufx h ARG 66 N 4.29 0.19 -0.90 3.23 -0.00 -1.88 0.14 114.38 119.45 1ufx h ARG 66 Ca 0.00 -0.01 -0.49 0.00 -0.00 0.00 0.00 59.98 59.48 1ufx h ARG 66 Cb 1.01 -0.04 -0.42 0.00 -0.00 0.00 0.00 29.97 30.51 1ufx h ARG 66 CO 0.01 0.12 -0.88 0.41 -0.00 0.00 0.00 179.97 179.64 1ufx n GLY 67 N -1.44 5.14 3.21 0.08 0.00 -1.26 -4.71 105.19 106.21 1ufx n GLY 67 Ca 0.34 -2.31 -0.25 0.00 0.00 0.00 0.00 46.02 43.79 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 -3.58 1.43 0.26 1.61 -0.14 0.03 -4.95 119.74 114.40 1ufx s LYS 68 Ca 0.44 -0.78 -0.21 0.00 -1.36 0.00 0.00 55.97 54.06 1ufx s LYS 68 Cb 0.40 -1.45 -0.09 0.00 -1.68 0.00 0.00 37.83 35.01 1ufx s LYS 68 CO -0.03 0.39 0.78 -1.21 -0.76 0.00 0.00 175.35 174.52 1ufx s GLU 69 N -0.77 4.32 0.26 1.68 2.02 -1.26 -3.11 118.70 121.83 1ufx s GLU 69 Ca 0.07 0.97 0.13 0.00 0.02 0.00 0.00 54.97 56.16 1ufx s GLU 69 Cb -0.08 -2.82 0.90 0.00 0.10 0.00 0.00 34.13 32.23 1ufx s GLU 69 CO 0.00 0.34 1.15 1.58 0.02 0.00 0.00 175.26 178.36 1ufx n HIS 70 N 0.59 0.78 0.00 1.61 -0.00 -1.17 0.17 115.22 117.20 1ufx n HIS 70 Ca -0.01 0.86 -0.13 0.00 -0.00 0.00 0.00 57.72 58.45 1ufx n HIS 70 Cb 0.51 -1.24 -0.09 0.00 -0.00 0.00 0.00 29.99 29.17 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 -0.01 -0.82 1.57 1.12 -1.91 -1.77 114.38 112.56 1ufx h ARG 71 Ca 0.58 0.00 0.06 0.00 -1.11 0.00 0.00 59.98 59.52 1ufx h ARG 71 Cb 1.50 0.00 -0.05 0.00 -0.01 0.00 0.00 29.97 31.41 1ufx h ARG 71 CO -0.58 0.38 0.53 1.49 -3.11 0.00 0.00 179.97 178.68 1ufx h GLU 72 N -0.40 0.88 0.30 0.20 4.57 0.13 -2.76 114.58 117.50 1ufx h GLU 72 Ca -0.00 -0.05 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 1ufx h GLU 72 Cb 0.40 -0.20 0.00 0.00 -0.16 0.00 0.00 28.75 28.79 1ufx h GLU 72 CO 0.00 0.58 -0.14 0.00 -1.18 0.00 0.00 179.01 178.27 1ufx h ALA 73 N 1.55 -0.40 -1.33 2.92 0.00 -0.86 -2.53 119.26 118.61 1ufx h ALA 73 Ca 0.35 -0.18 0.43 0.00 0.00 0.00 0.00 54.91 55.50 1ufx h ALA 73 Cb 0.21 0.15 -0.12 0.00 0.00 0.00 0.00 17.79 18.04 1ufx h ALA 73 CO -0.12 -0.55 0.87 0.00 0.00 0.00 0.00 179.25 179.45 1ufx h ALA 74 N -0.20 2.78 -0.01 0.00 0.00 -1.03 0.49 119.26 121.29 1ufx h ALA 74 Ca -0.04 0.09 -0.11 0.00 0.00 0.00 0.00 54.91 54.85 1ufx h ALA 74 Cb 0.50 0.18 0.01 0.00 0.00 0.00 0.00 17.79 18.48 1ufx h ALA 74 CO 0.07 -1.37 -0.43 -0.09 0.00 0.00 0.00 179.25 177.42 1ufx h ARG 75 N 0.10 0.30 -0.31 0.00 2.43 -1.40 -2.80 114.38 112.70 1ufx h ARG 75 Ca 0.80 -0.32 0.06 0.00 -0.81 0.00 0.00 59.98 59.71 1ufx h ARG 75 Cb 2.55 0.09 -0.06 0.00 -0.42 0.00 0.00 29.97 32.13 1ufx h ARG 75 CO -0.37 1.01 -0.05 0.82 -1.51 0.00 0.00 179.97 179.87 1ufx h ILE 76 N -0.28 0.72 -0.06 1.20 2.04 0.35 0.22 117.51 121.69 1ufx h ILE 76 Ca -0.05 -0.01 0.00 0.00 1.00 0.00 0.00 64.86 65.80 1ufx h ILE 76 Cb 1.16 0.69 -0.00 0.00 -0.74 0.00 0.00 36.82 37.92 1ufx h ILE 76 CO 0.08 0.01 0.04 0.40 0.00 0.00 0.00 178.15 178.68 1ufx h ILE 77 N 0.03 1.04 -0.68 -0.67 2.04 -1.30 -2.67 117.51 115.30 1ufx h ILE 77 Ca 0.15 -0.09 0.08 0.00 1.00 0.00 0.00 64.86 66.00 1ufx h ILE 77 Cb 0.22 0.98 -0.07 0.00 -0.74 0.00 0.00 36.82 37.22 1ufx h ILE 77 CO -0.29 0.03 0.35 0.00 0.00 0.00 0.00 178.15 178.24 1ufx h ALA 78 N 1.00 0.93 -0.26 1.87 0.00 -1.17 -0.29 119.26 121.33 1ufx h ALA 78 Ca 0.02 0.04 0.05 0.00 0.00 0.00 0.00 54.91 55.03 1ufx h ALA 78 Cb 0.02 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 1ufx h ALA 78 CO -0.00 -0.03 0.18 0.93 0.00 0.00 0.00 179.25 180.33 1ufx h GLU 79 N 0.61 0.11 0.00 0.00 5.08 -0.69 0.71 114.58 120.40 1ufx h GLU 79 Ca 0.33 -0.01 -0.04 0.00 -1.00 0.00 0.00 59.36 58.64 1ufx h GLU 79 Cb 0.30 -0.02 -0.01 0.00 0.50 0.00 0.00 28.75 29.52 1ufx h GLU 79 CO -0.24 0.07 -0.21 0.00 -1.00 0.00 0.00 179.01 177.64 1ufx h ALA 80 N 1.86 1.04 0.24 3.43 0.00 -0.72 -2.97 119.26 122.14 1ufx h ALA 80 Ca 0.12 -0.19 -0.33 0.00 0.00 0.00 0.00 54.91 54.51 1ufx h ALA 80 Cb 0.33 -0.03 0.03 0.00 0.00 0.00 0.00 17.79 18.12 1ufx h ALA 80 CO -0.01 0.26 -1.48 0.35 0.00 0.00 0.00 179.25 178.36 1ufx h PHE 81 N 0.00 0.91 0.85 0.00 3.57 -0.68 -3.37 116.94 118.22 1ufx h PHE 81 Ca -0.00 -0.67 -0.04 0.00 3.53 0.00 0.00 57.97 60.79 1ufx h PHE 81 Cb 0.70 -0.04 0.00 0.00 2.79 0.00 0.00 35.95 39.41 1ufx h PHE 81 CO 0.00 1.57 -0.46 0.87 -2.23 0.00 0.00 178.31 178.06 1ufx h LYS 82 N 0.10 -1.16 -5.62 1.11 1.57 -1.36 -3.44 116.57 107.76 1ufx h LYS 82 Ca -0.27 0.08 -0.59 0.00 -1.87 0.00 0.00 60.65 58.00 1ufx h LYS 82 Cb 2.12 0.26 0.14 0.00 0.08 0.00 0.00 32.23 34.83 1ufx h LYS 82 CO 0.25 -0.77 -0.81 -2.37 -0.57 0.00 0.00 179.45 175.18 1ufx n THR 83 N -5.38 0.87 -0.10 -0.16 5.66 -1.13 -4.91 114.28 109.14 1ufx n THR 83 Ca -0.15 -0.47 -0.10 0.00 -3.05 0.00 0.00 64.05 60.28 1ufx n THR 83 Cb 0.49 0.00 -0.15 0.00 -1.55 0.00 0.00 70.33 69.11 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 1.19 0.77 -0.41 1.09 5.02 -1.26 -4.56 118.16 120.00 1ufx n LYS 84 Ca 0.12 0.00 -0.10 0.00 -2.02 0.00 0.00 58.31 56.31 1ufx n LYS 84 Cb 0.34 -1.50 -0.09 0.00 -0.02 0.00 0.00 35.03 33.76 1ufx n LYS 84 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1ufx n ASP 85 N -2.77 -1.01 -4.81 4.39 2.03 -1.26 -4.30 116.55 108.82 1ufx n ASP 85 Ca -0.33 1.73 -0.38 0.00 0.52 0.00 0.00 54.79 56.32 1ufx n ASP 85 Cb 1.13 -0.23 -0.06 0.00 -0.72 0.00 0.00 41.12 41.24 1ufx n ASP 85 CO 0.00 0.00 0.00 -0.60 -1.92 0.00 0.00 177.20 174.68 1ufx s ARG 86 N -5.51 4.18 -0.35 -0.67 3.52 -1.26 -4.98 118.95 113.88 1ufx s ARG 86 Ca -0.12 0.72 0.09 0.00 -0.13 0.00 0.00 55.73 56.28 1ufx s ARG 86 Cb 0.11 -3.23 0.70 0.00 -1.56 0.00 0.00 34.95 30.98 1ufx s ARG 86 CO 0.61 0.64 1.80 -0.40 -0.81 0.00 0.00 175.30 177.14 1ufx n ASP 87 N 1.69 4.35 -3.63 -2.12 5.75 -1.26 -4.95 116.55 116.39 1ufx n ASP 87 Ca -0.10 -3.36 -0.03 0.00 -0.01 0.00 0.00 54.79 51.29 1ufx n ASP 87 Cb 0.51 -0.76 -0.00 0.00 -1.03 0.00 0.00 41.12 39.84 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 -3.09 -0.06 -0.15 2.11 -0.85 -1.26 -2.71 117.35 111.33 1ufx s TYR 88 Ca 0.54 -0.25 -0.01 0.00 -0.52 0.00 0.00 57.07 56.84 1ufx s TYR 88 Cb 0.45 0.65 0.04 0.00 0.38 0.00 0.00 41.96 43.47 1ufx s TYR 88 CO 0.12 -0.79 -0.05 0.42 -1.52 0.00 0.00 175.55 173.72 1ufx s ILE 89 N -2.88 1.03 0.12 -3.49 1.01 0.19 -4.91 121.20 112.27 1ufx s ILE 89 Ca 0.15 -0.53 -0.31 0.00 0.00 0.00 0.00 60.65 59.96 1ufx s ILE 89 Cb -0.01 -1.19 -0.08 0.00 0.01 0.00 0.00 42.46 41.19 1ufx s ILE 89 CO 0.02 0.16 1.40 -0.62 0.00 0.00 0.00 174.94 175.90 1ufx s ASP 90 N 1.68 6.81 -0.29 3.58 2.15 -1.26 -2.69 116.67 126.64 1ufx s ASP 90 Ca 0.02 2.35 0.00 0.00 0.43 0.00 0.00 52.55 55.35 1ufx s ASP 90 Cb -0.15 -2.59 0.09 0.00 -0.30 0.00 0.00 42.92 39.97 1ufx s ASP 90 CO -0.08 -0.66 0.05 -0.36 -0.17 0.00 0.00 175.17 173.96 1ufx s PHE 91 N 1.03 2.24 -0.58 -5.34 0.08 0.11 -2.83 117.98 112.68 1ufx s PHE 91 Ca 0.64 -1.95 -0.25 0.00 0.12 0.00 0.00 56.93 55.49 1ufx s PHE 91 Cb -0.37 -1.90 0.04 0.00 -0.57 0.00 0.00 43.02 40.22 1ufx s PHE 91 CO 0.31 -0.85 1.04 -1.17 -0.10 0.00 0.00 175.22 174.45 1ufx s LEU 92 N 1.44 3.87 0.23 -0.37 2.96 -0.31 -0.69 118.68 125.81 1ufx s LEU 92 Ca 0.06 -0.30 0.09 0.00 -0.22 0.00 0.00 54.13 53.77 1ufx s LEU 92 Cb -0.18 -2.86 -0.04 0.00 0.50 0.00 0.00 46.19 43.61 1ufx s LEU 92 CO -0.16 -1.37 -0.06 0.68 -1.32 0.00 0.00 176.35 174.11 1ufx s VAL 93 N 4.38 3.24 -0.22 1.68 -7.23 0.26 -0.23 120.40 122.29 1ufx s VAL 93 Ca 0.33 -1.84 -0.04 0.00 -1.81 0.00 0.00 61.98 58.62 1ufx s VAL 93 Cb -0.11 -2.67 0.09 0.00 0.56 0.00 0.00 36.38 34.24 1ufx s VAL 93 CO 0.20 -0.26 0.15 0.28 -0.31 0.00 0.00 175.10 175.16 1ufx s THR 94 N -2.06 -0.17 -1.10 5.32 -1.32 -1.23 0.15 115.64 115.22 1ufx s THR 94 Ca 0.28 -0.33 -0.26 0.00 -1.21 0.00 0.00 61.69 60.17 1ufx s THR 94 Cb -0.07 -0.74 -0.20 0.00 -1.51 0.00 0.00 72.50 69.98 1ufx s THR 94 CO 0.17 -0.39 2.08 -1.61 -2.21 0.00 0.00 174.62 172.66 1ufx s GLU 95 N 2.20 1.45 -0.80 7.08 2.02 -1.26 -4.58 118.70 124.80 1ufx s GLU 95 Ca 0.06 -0.58 -0.25 0.00 0.02 0.00 0.00 54.97 54.21 1ufx s GLU 95 Cb -0.16 -5.03 -0.15 0.00 0.10 0.00 0.00 34.13 28.89 1ufx s GLU 95 CO -0.19 -5.20 2.41 1.19 0.02 0.00 0.00 175.26 173.49 1ufx n PHE 96 N 18.61 1.12 -1.42 1.61 3.72 -1.26 -4.81 117.46 135.02 1ufx n PHE 96 Ca 0.42 -0.02 -0.60 0.00 -0.05 0.00 0.00 57.45 57.20 1ufx n PHE 96 Cb 0.47 -2.53 -0.10 0.00 -0.94 0.00 0.00 39.48 36.37 1ufx n PHE 96 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 1ufx n ASN 97 N 18.19 0.94 -3.65 4.37 5.15 -1.26 -4.88 115.26 134.12 1ufx n ASN 97 Ca 0.48 0.89 -0.03 0.00 -0.60 0.00 0.00 54.58 55.32 1ufx n ASN 97 Cb 0.42 -0.84 -0.07 0.00 -0.53 0.00 0.00 39.78 38.76 1ufx n ASN 97 CO 0.00 0.00 0.00 -0.94 1.40 0.00 0.00 177.26 177.72 1ufx s SER 98 N 4.13 -0.23 0.03 1.20 1.04 -1.26 -5.18 113.70 113.44 1ufx s SER 98 Ca 1.05 0.41 0.02 0.00 0.48 0.00 0.00 55.95 57.91 1ufx s SER 98 Cb -1.41 0.67 -0.02 0.00 0.10 0.00 0.00 66.02 65.36 1ufx s SER 98 CO 0.70 -0.07 -0.08 -0.83 0.98 0.00 0.00 173.24 173.94 1ufx s GLY 99 N 0.50 0.48 0.07 7.32 0.00 -1.26 -5.13 107.32 109.30 1ufx s GLY 99 Ca 0.00 -0.61 -0.31 0.00 0.00 0.00 0.00 44.72 43.81 1ufx s GLY 99 CO -0.12 -0.62 1.40 2.56 0.00 0.00 0.00 173.10 176.32 1ufx s PRO 100 N -1.05 4.31 -0.43 2.90 0.04 -1.26 -5.00 135.00 134.50 1ufx s PRO 100 Ca -0.04 2.03 0.04 0.00 0.04 0.00 0.00 61.00 63.07 1ufx s PRO 100 Cb -0.07 -3.39 0.12 0.00 0.04 0.00 0.00 34.50 31.20 1ufx s PRO 100 CO 0.00 -0.49 0.16 0.45 0.04 0.00 0.00 177.00 177.17 1ufx s SER 101 N 1.45 4.50 -0.03 6.66 0.15 -1.26 -5.08 113.70 120.09 1ufx s SER 101 Ca 0.64 -2.61 0.02 0.00 0.70 0.00 0.00 55.95 54.70 1ufx s SER 101 Cb -0.35 -1.62 0.01 0.00 -1.71 0.00 0.00 66.02 62.36 1ufx s SER 101 CO 0.29 -0.30 -0.06 -0.44 1.20 0.00 0.00 173.24 173.93 1ufx s SER 102 N 0.28 0.94 0.00 5.45 0.01 -1.26 -5.37 113.70 113.74 1ufx s SER 102 Ca 0.14 -0.14 0.00 0.00 1.31 0.00 0.00 55.95 57.27 1ufx s SER 102 Cb -0.23 -0.34 0.00 0.00 0.21 0.00 0.00 66.02 65.66 1ufx s SER 102 CO -0.04 0.00 0.00 0.61 0.41 0.00 0.00 173.24 174.22