#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 0.30 -3.40 1.61 4.64 -2.13 -3.39 113.55 111.17 1ufx h SER 2 Ca 0.00 0.11 -0.49 0.00 -0.47 0.00 0.00 61.79 60.93 1ufx h SER 2 Cb 0.00 0.08 -0.34 0.00 -0.31 0.00 0.00 62.40 61.83 1ufx h SER 2 CO 0.00 0.11 -0.80 -0.94 -0.87 0.00 0.00 176.83 174.33 1ufx s SER 3 N -5.35 1.64 -0.21 4.97 1.04 -1.26 -5.13 113.70 109.41 1ufx s SER 3 Ca -0.12 -0.26 -0.04 0.00 0.48 0.00 0.00 55.95 56.00 1ufx s SER 3 Cb 0.21 -0.75 -0.02 0.00 0.10 0.00 0.00 66.02 65.56 1ufx s SER 3 CO 0.76 -0.00 -0.03 -0.83 0.98 0.00 0.00 173.24 174.12 1ufx s GLY 4 N 0.84 1.65 -0.11 7.32 0.00 -1.26 -5.10 107.32 110.67 1ufx s GLY 4 Ca -0.12 -1.09 -0.02 0.00 0.00 0.00 0.00 44.72 43.49 1ufx s GLY 4 CO 0.02 0.34 -0.01 -0.45 0.00 0.00 0.00 173.10 172.99 1ufx s SER 5 N 1.26 5.07 -0.63 1.64 0.15 -1.26 -5.06 113.70 114.87 1ufx s SER 5 Ca 0.03 0.04 -0.28 0.00 0.70 0.00 0.00 55.95 56.45 1ufx s SER 5 Cb -0.14 -1.56 0.03 0.00 -1.71 0.00 0.00 66.02 62.64 1ufx s SER 5 CO -0.00 0.30 1.22 -0.94 1.20 0.00 0.00 173.24 175.02 1ufx s SER 6 N -0.44 6.35 0.00 5.45 1.04 -1.26 -4.87 113.70 119.97 1ufx s SER 6 Ca 0.08 -0.09 0.00 0.00 0.48 0.00 0.00 55.95 56.42 1ufx s SER 6 Cb -0.12 -2.55 0.00 0.00 0.10 0.00 0.00 66.02 63.45 1ufx s SER 6 CO 0.02 -1.59 0.00 0.61 0.98 0.00 0.00 173.24 173.26 1ufx n GLY 7 N 5.17 2.87 2.66 7.32 0.00 -1.26 -4.96 105.19 116.98 1ufx n GLY 7 Ca 0.07 -1.38 -0.22 0.00 0.00 0.00 0.00 46.02 44.48 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 -0.11 -0.05 2.61 2.01 0.35 -4.95 115.64 113.50 1ufx s THR 8 Ca 0.00 0.20 -0.30 0.00 0.31 0.00 0.00 61.69 61.90 1ufx s THR 8 Cb 0.00 -0.32 -0.03 0.00 0.01 0.00 0.00 72.50 72.16 1ufx s THR 8 CO 0.00 0.00 1.18 -0.22 -0.69 0.00 0.00 174.62 174.89 1ufx s LEU 9 N 2.17 4.29 -0.29 4.42 1.98 -1.26 -1.17 118.68 128.81 1ufx s LEU 9 Ca 0.04 1.80 0.02 0.00 -2.89 0.00 0.00 54.13 53.10 1ufx s LEU 9 Cb -0.14 -3.56 0.08 0.00 0.66 0.00 0.00 46.19 43.24 1ufx s LEU 9 CO -0.05 -0.55 0.01 -0.69 -1.89 0.00 0.00 176.35 173.18 1ufx s VAL 10 N 2.04 1.72 -0.20 1.68 1.01 -0.51 -4.95 120.40 121.18 1ufx s VAL 10 Ca 0.55 -1.69 -0.29 0.00 0.00 0.00 0.00 61.98 60.55 1ufx s VAL 10 Cb -0.24 -2.13 -0.01 0.00 0.00 0.00 0.00 36.38 34.00 1ufx s VAL 10 CO 0.22 -0.39 1.26 -0.60 0.00 0.00 0.00 175.10 175.59 1ufx s ARG 11 N 1.24 4.16 -0.33 2.72 3.00 -1.26 -0.17 118.95 128.30 1ufx s ARG 11 Ca 0.03 1.55 -0.08 0.00 -1.00 0.00 0.00 55.73 56.23 1ufx s ARG 11 Cb -0.19 -3.78 0.02 0.00 0.00 0.00 0.00 34.95 31.00 1ufx s ARG 11 CO -0.11 -0.79 0.13 0.08 0.00 0.00 0.00 175.30 174.61 1ufx s VAL 12 N 3.68 4.13 0.37 7.11 1.01 -0.58 -4.90 120.40 131.22 1ufx s VAL 12 Ca 0.54 -0.87 -0.25 0.00 0.00 0.00 0.00 61.98 61.41 1ufx s VAL 12 Cb -0.20 -3.25 -0.09 0.00 0.00 0.00 0.00 36.38 32.84 1ufx s VAL 12 CO 0.16 -0.10 1.01 -0.75 0.00 0.00 0.00 175.10 175.42 1ufx s LYS 13 N 1.49 4.33 -1.09 2.72 2.47 -1.26 0.20 119.74 128.60 1ufx s LYS 13 Ca 0.01 1.44 -0.07 0.00 -1.56 0.00 0.00 55.97 55.78 1ufx s LYS 13 Cb -0.19 -2.63 -0.08 0.00 -1.46 0.00 0.00 37.83 33.47 1ufx s LYS 13 CO 0.04 0.02 2.53 1.63 0.16 0.00 0.00 175.35 179.73 1ufx n LYS 14 N 0.15 2.65 -0.09 4.03 5.02 -1.09 -4.51 118.16 124.32 1ufx n LYS 14 Ca 0.04 -1.67 -0.11 0.00 -2.02 0.00 0.00 58.31 54.55 1ufx n LYS 14 Cb 0.50 -2.52 0.03 0.00 -0.02 0.00 0.00 35.03 33.01 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 5.51 0.88 -3.59 4.39 0.87 -1.91 -3.44 113.55 116.26 1ufx h SER 15 Ca 0.61 -0.38 -0.49 0.00 -1.23 0.00 0.00 61.79 60.29 1ufx h SER 15 Cb 0.32 -0.25 0.04 0.00 -0.44 0.00 0.00 62.40 62.07 1ufx h SER 15 CO 1.45 1.14 0.12 0.00 -0.53 0.00 0.00 176.83 179.01 1ufx s ALA 16 N -4.41 3.40 0.25 6.23 0.00 -1.26 -4.99 121.76 120.97 1ufx s ALA 16 Ca -0.10 -0.50 -0.05 0.00 0.00 0.00 0.00 51.96 51.32 1ufx s ALA 16 Cb 0.12 -2.60 0.28 0.00 0.00 0.00 0.00 23.12 20.92 1ufx s ALA 16 CO 0.86 -0.36 1.84 0.00 0.00 0.00 0.00 175.76 178.10 1ufx h ALA 17 N 0.21 1.17 -3.35 0.00 0.00 -1.86 -3.43 119.26 112.01 1ufx h ALA 17 Ca -0.47 -0.16 -0.24 0.00 0.00 0.00 0.00 54.91 54.04 1ufx h ALA 17 Cb 1.20 -0.30 -0.31 0.00 0.00 0.00 0.00 17.79 18.38 1ufx h ALA 17 CO 0.62 0.62 -0.61 0.95 0.00 0.00 0.00 179.25 180.82 1ufx s THR 18 N -5.58 -0.04 -0.23 0.00 -4.23 -1.26 -5.11 115.64 99.19 1ufx s THR 18 Ca -0.12 0.14 -0.29 0.00 -1.18 0.00 0.00 61.69 60.24 1ufx s THR 18 Cb 0.16 -0.20 -0.03 0.00 1.34 0.00 0.00 72.50 73.77 1ufx s THR 18 CO 0.82 0.06 1.78 -0.22 -0.54 0.00 0.00 174.62 176.52 1ufx s LEU 19 N 0.87 3.77 -0.42 4.79 2.96 -1.26 -4.45 118.68 124.94 1ufx s LEU 19 Ca -0.07 1.66 -0.09 0.00 -0.22 0.00 0.00 54.13 55.41 1ufx s LEU 19 Cb -0.09 -3.53 0.08 0.00 0.50 0.00 0.00 46.19 43.15 1ufx s LEU 19 CO -0.04 -1.46 0.27 -0.83 -1.32 0.00 0.00 176.35 172.96 1ufx s GLY 20 N 5.32 1.97 -0.04 7.98 0.00 -1.26 -4.98 107.32 116.30 1ufx s GLY 20 Ca 0.79 -2.16 -0.16 0.00 0.00 0.00 0.00 44.72 43.20 1ufx s GLY 20 CO 0.32 0.98 0.36 -0.26 0.00 0.00 0.00 173.10 174.50 1ufx s ILE 21 N 1.43 0.04 0.04 0.90 -4.36 -1.26 -1.67 121.20 116.31 1ufx s ILE 21 Ca 0.03 -0.33 0.07 0.00 -0.26 0.00 0.00 60.65 60.16 1ufx s ILE 21 Cb -0.23 -0.63 -0.02 0.00 1.25 0.00 0.00 42.46 42.82 1ufx s ILE 21 CO 0.02 -0.18 -0.19 0.00 0.24 0.00 0.00 174.94 174.83 1ufx s ALA 22 N -0.99 1.63 0.32 2.27 0.00 0.78 -4.96 121.76 120.81 1ufx s ALA 22 Ca -0.10 -0.99 0.05 0.00 0.00 0.00 0.00 51.96 50.92 1ufx s ALA 22 Cb -0.04 -0.32 -0.03 0.00 0.00 0.00 0.00 23.12 22.73 1ufx s ALA 22 CO 0.04 0.36 0.23 0.96 0.00 0.00 0.00 175.76 177.35 1ufx s ILE 23 N -0.77 0.09 0.01 0.00 -4.36 -1.26 -1.49 121.20 113.41 1ufx s ILE 23 Ca 0.06 -2.00 -0.27 0.00 -0.26 0.00 0.00 60.65 58.18 1ufx s ILE 23 Cb -0.08 -2.48 0.06 0.00 1.25 0.00 0.00 42.46 41.20 1ufx s ILE 23 CO 0.01 0.00 0.61 -1.83 0.24 0.00 0.00 174.94 173.98 1ufx s GLU 24 N -3.61 1.07 0.00 0.37 -1.05 -0.94 -4.83 118.70 109.70 1ufx s GLU 24 Ca 0.38 0.01 0.00 0.00 -0.15 0.00 0.00 54.97 55.22 1ufx s GLU 24 Cb 0.03 0.50 0.00 0.00 -0.44 0.00 0.00 34.13 34.22 1ufx s GLU 24 CO 0.23 -0.37 0.00 0.41 0.95 0.00 0.00 175.26 176.48 1ufx n GLY 25 N 0.62 0.25 0.00 -3.83 0.00 -1.26 -2.17 105.19 98.79 1ufx n GLY 25 Ca -0.19 -2.05 0.00 0.00 0.00 0.00 0.00 46.02 43.79 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 4.21 0.60 -0.02 0.00 -0.66 -2.62 105.19 106.69 1ufx n GLY 26 Ca 0.00 -1.41 0.47 0.00 0.00 0.00 0.00 46.02 45.09 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 -1.56 1.65 0.21 4.61 0.00 -0.57 0.52 120.51 125.36 1ufx n ALA 27 Ca 0.00 0.74 -0.15 0.00 0.00 0.00 0.00 53.44 54.03 1ufx n ALA 27 Cb 0.00 -1.09 -0.08 0.00 0.00 0.00 0.00 19.45 18.28 1ufx n ALA 27 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.50 176.59 1ufx h ASN 28 N 0.00 -0.41 -4.41 0.00 4.21 -1.86 -3.44 115.58 109.66 1ufx h ASN 28 Ca 0.91 -0.04 -0.48 0.00 1.21 0.00 0.00 56.30 57.90 1ufx h ASN 28 Cb 3.34 0.11 0.10 0.00 -1.12 0.00 0.00 38.32 40.74 1ufx h ASN 28 CO -0.20 -0.23 0.38 0.28 -1.29 0.00 0.00 177.43 176.36 1ufx s THR 29 N -5.78 2.96 0.44 2.81 -1.32 0.18 -4.91 115.64 110.02 1ufx s THR 29 Ca -0.15 0.31 0.27 0.00 -1.21 0.00 0.00 61.69 60.91 1ufx s THR 29 Cb 0.04 -3.20 0.47 0.00 -1.51 0.00 0.00 72.50 68.30 1ufx s THR 29 CO 0.62 -0.41 1.72 -0.09 -2.21 0.00 0.00 174.62 174.25 1ufx h ARG 30 N -0.95 0.20 -6.31 7.08 2.43 -1.85 -3.37 114.38 111.61 1ufx h ARG 30 Ca -0.46 -0.01 -0.57 0.00 -0.81 0.00 0.00 59.98 58.12 1ufx h ARG 30 Cb 1.28 -0.04 -0.06 0.00 -0.42 0.00 0.00 29.97 30.72 1ufx h ARG 30 CO 0.62 0.13 0.85 -1.14 -1.51 0.00 0.00 179.97 178.93 1ufx s GLN 31 N -5.31 4.06 -0.02 0.20 2.00 -1.26 -4.94 119.66 114.40 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 -3.74 -0.20 0.00 0.80 0.00 0.00 33.01 30.13 1ufx s GLN 31 CO 0.81 -0.91 1.27 -1.00 -0.50 0.00 0.00 175.29 174.96 1ufx h PRO 32 N 8.12 0.00 -6.12 1.67 0.13 -1.77 -1.77 132.00 132.27 1ufx h PRO 32 Ca -0.21 -0.00 -0.54 0.00 -0.87 0.00 0.00 66.00 64.38 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 -0.50 -0.51 -0.23 0.00 0.00 178.00 178.29 1ufx s LEU 33 N -9.23 4.13 0.34 1.56 2.01 -1.26 -2.94 118.68 113.29 1ufx s LEU 33 Ca -0.16 0.03 -0.28 0.00 0.01 0.00 0.00 54.13 53.73 1ufx s LEU 33 Cb 0.02 -2.70 -0.10 0.00 0.01 0.00 0.00 46.19 43.42 1ufx s LEU 33 CO 0.68 0.03 1.22 -2.16 1.01 0.00 0.00 176.35 177.12 1ufx s PRO 34 N -3.35 4.35 -0.11 1.29 0.04 -1.25 -4.47 135.00 131.50 1ufx s PRO 34 Ca 0.33 2.01 0.03 0.00 0.04 0.00 0.00 61.00 63.41 1ufx s PRO 34 Cb -0.10 -3.00 -0.00 0.00 0.04 0.00 0.00 34.50 31.44 1ufx s PRO 34 CO 0.27 -0.12 -0.20 0.50 0.04 0.00 0.00 177.00 177.49 1ufx s ARG 35 N -1.83 3.17 -0.04 4.56 3.52 -0.92 -1.23 118.95 126.16 1ufx s ARG 35 Ca 0.50 -0.81 -0.30 0.00 -0.13 0.00 0.00 55.73 54.99 1ufx s ARG 35 Cb -0.35 -2.42 -0.07 0.00 -1.56 0.00 0.00 34.95 30.55 1ufx s ARG 35 CO 0.46 0.19 1.83 0.42 -0.81 0.00 0.00 175.30 177.39 1ufx s ILE 36 N 0.35 3.30 -0.17 4.11 1.01 0.12 -2.22 121.20 127.70 1ufx s ILE 36 Ca -0.16 0.36 0.12 0.00 0.00 0.00 0.00 60.65 60.97 1ufx s ILE 36 Cb -0.17 -3.25 -0.19 0.00 0.01 0.00 0.00 42.46 38.86 1ufx s ILE 36 CO 0.08 -0.05 0.01 1.33 0.00 0.00 0.00 174.94 176.30 1ufx n VAL 37 N 5.79 1.12 -3.74 2.92 0.24 -0.56 -1.09 118.33 123.02 1ufx n VAL 37 Ca 0.20 -0.64 -0.12 0.00 -2.04 0.00 0.00 64.34 61.73 1ufx n VAL 37 Cb 0.42 -0.70 -0.12 0.00 -1.47 0.00 0.00 33.84 31.97 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 -2.39 -0.02 -0.34 3.34 2.01 -1.20 -4.83 115.64 112.20 1ufx s THR 38 Ca -0.12 0.09 0.02 0.00 0.31 0.00 0.00 61.69 61.99 1ufx s THR 38 Cb 0.05 -0.43 0.09 0.00 0.01 0.00 0.00 72.50 72.23 1ufx s THR 38 CO 0.62 0.04 0.06 -0.63 -0.69 0.00 0.00 174.62 174.03 1ufx s ILE 39 N 0.93 2.59 -0.20 1.82 1.01 -1.26 -0.16 121.20 125.94 1ufx s ILE 39 Ca -0.06 -2.08 -0.40 0.00 0.00 0.00 0.00 60.65 58.11 1ufx s ILE 39 Cb -0.07 -2.78 -0.16 0.00 0.01 0.00 0.00 42.46 39.45 1ufx s ILE 39 CO -0.06 -0.50 1.64 0.00 0.00 0.00 0.00 174.94 176.02 1ufx n GLN 40 N 4.40 1.09 -0.26 2.79 6.02 -0.67 -4.83 117.38 125.92 1ufx n GLN 40 Ca -0.02 0.40 0.02 0.00 -0.01 0.00 0.00 57.00 57.39 1ufx n GLN 40 Cb 0.42 -2.06 0.15 0.00 1.02 0.00 0.00 30.24 29.77 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 6.48 0.61 -1.34 -1.09 -0.00 -1.98 -0.80 114.38 116.26 1ufx h ARG 41 Ca -0.47 -0.04 -0.06 0.00 -0.50 0.00 0.00 59.98 58.92 1ufx h ARG 41 Cb 1.33 -0.14 -0.03 0.00 0.00 0.00 0.00 29.97 31.13 1ufx h ARG 41 CO 0.92 0.40 0.07 0.41 0.00 0.00 0.00 179.97 181.77 1ufx n GLY 42 N -1.31 2.46 3.38 0.04 0.00 -1.26 -4.49 105.19 104.01 1ufx n GLY 42 Ca 0.12 -0.15 -0.29 0.00 0.00 0.00 0.00 46.02 45.70 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 1.10 1.55 0.18 -0.02 0.00 -0.31 -4.74 107.32 105.09 1ufx s GLY 43 Ca 0.06 -1.45 -0.24 0.00 0.00 0.00 0.00 44.72 43.09 1ufx s GLY 43 CO 0.01 -1.43 1.57 1.76 0.00 0.00 0.00 173.10 175.00 1ufx h SER 44 N 3.90 -1.48 -0.90 1.64 0.02 -1.86 0.13 113.55 115.01 1ufx h SER 44 Ca -0.51 0.26 0.24 0.00 -0.84 0.00 0.00 61.79 60.94 1ufx h SER 44 Cb 1.17 0.69 -0.17 0.00 0.14 0.00 0.00 62.40 64.24 1ufx h SER 44 CO 0.39 -0.32 -0.01 0.00 -1.14 0.00 0.00 176.83 175.75 1ufx n ALA 45 N -3.20 0.43 0.01 3.77 0.00 -1.26 0.43 120.51 120.68 1ufx n ALA 45 Ca 0.03 0.97 -0.13 0.00 0.00 0.00 0.00 53.44 54.31 1ufx n ALA 45 Cb 0.35 -0.69 -0.10 0.00 0.00 0.00 0.00 19.45 19.02 1ufx n ALA 45 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1ufx h HIS 46 N 0.00 -0.04 0.50 0.00 6.17 -1.00 -1.30 115.15 119.49 1ufx h HIS 46 Ca 0.53 -0.00 -0.02 0.00 0.71 0.00 0.00 60.37 61.59 1ufx h HIS 46 Cb 1.06 0.01 -0.01 0.00 2.52 0.00 0.00 27.41 31.00 1ufx h HIS 46 CO -0.49 0.41 -0.35 -0.91 0.71 0.00 0.00 177.93 177.30 1ufx h ASN 47 N -0.50 -0.91 -0.79 3.26 4.21 0.63 -2.88 115.58 118.60 1ufx h ASN 47 Ca -0.00 0.06 0.14 0.00 1.21 0.00 0.00 56.30 57.70 1ufx h ASN 47 Cb 0.47 0.28 -0.09 0.00 -1.12 0.00 0.00 38.32 37.85 1ufx h ASN 47 CO 0.01 -0.52 0.37 0.00 -1.29 0.00 0.00 177.43 176.00 1ufx n GLY 49 N -1.32 0.57 2.07 0.00 0.00 -0.49 -4.92 105.19 101.10 1ufx n GLY 49 Ca 0.15 -1.11 -0.06 0.00 0.00 0.00 0.00 46.02 45.00 1ufx n GLY 49 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1ufx n GLN 50 N 8.00 -2.06 -3.81 1.61 1.13 -1.26 -4.84 117.38 116.15 1ufx n GLN 50 Ca 0.00 0.29 -0.10 0.00 -1.94 0.00 0.00 57.00 55.26 1ufx n GLN 50 Cb 0.00 -4.67 -0.05 0.00 0.11 0.00 0.00 30.24 25.63 1ufx n GLN 50 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1ufx s LEU 51 N -4.29 0.61 0.14 1.08 1.43 -1.26 -4.96 118.68 111.42 1ufx s LEU 51 Ca 0.00 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.39 1ufx s LEU 51 Cb 0.00 1.62 0.01 0.00 0.03 0.00 0.00 46.19 47.84 1ufx s LEU 51 CO 0.00 -0.92 0.30 -0.54 0.23 0.00 0.00 176.35 175.42 1ufx s LYS 52 N -3.89 1.07 -0.40 1.70 1.02 -1.26 -5.03 119.74 112.96 1ufx s LYS 52 Ca 0.10 -0.99 -0.29 0.00 0.02 0.00 0.00 55.97 54.81 1ufx s LYS 52 Cb 0.02 0.40 0.01 0.00 -0.52 0.00 0.00 37.83 37.74 1ufx s LYS 52 CO -0.05 -0.39 1.35 0.08 -0.92 0.00 0.00 175.35 175.42 1ufx s VAL 53 N -3.90 3.99 0.00 3.17 1.01 -1.26 -3.28 120.40 120.13 1ufx s VAL 53 Ca 0.10 1.04 0.00 0.00 0.00 0.00 0.00 61.98 63.12 1ufx s VAL 53 Cb 0.03 -4.24 0.00 0.00 0.00 0.00 0.00 36.38 32.17 1ufx s VAL 53 CO -0.06 -0.73 0.00 0.61 0.00 0.00 0.00 175.10 174.93 1ufx n GLY 54 N 4.88 0.04 3.60 4.51 0.00 -0.25 -4.98 105.19 112.99 1ufx n GLY 54 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.68 1.00 -0.20 1.61 3.76 -1.21 -4.60 115.29 114.97 1ufx s HIS 55 Ca 0.00 0.68 -0.03 0.00 -0.15 0.00 0.00 55.06 55.56 1ufx s HIS 55 Cb 0.00 -3.36 0.06 0.00 1.11 0.00 0.00 32.58 30.40 1ufx s HIS 55 CO 0.00 -3.63 0.04 0.08 -0.85 0.00 0.00 174.74 170.39 1ufx s VAL 56 N -2.94 0.51 -0.38 -0.90 1.01 -1.26 0.11 120.40 116.55 1ufx s VAL 56 Ca 0.69 -0.61 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 1ufx s VAL 56 Cb -0.13 -1.06 0.00 0.00 0.00 0.00 0.00 36.38 35.19 1ufx s VAL 56 CO 0.57 -0.26 1.50 -0.63 0.00 0.00 0.00 175.10 176.28 1ufx s ILE 57 N 1.86 3.81 -0.12 2.22 1.01 -0.37 -3.76 121.20 125.86 1ufx s ILE 57 Ca 0.00 0.84 0.20 0.00 0.00 0.00 0.00 60.65 61.69 1ufx s ILE 57 Cb -0.17 -4.05 -0.25 0.00 0.01 0.00 0.00 42.46 38.00 1ufx s ILE 57 CO -0.10 -0.64 0.42 0.18 0.00 0.00 0.00 174.94 174.81 1ufx n LEU 58 N 9.03 0.20 -3.76 2.97 4.77 0.69 -3.82 117.00 127.09 1ufx n LEU 58 Ca 0.18 0.09 -0.13 0.00 -0.03 0.00 0.00 56.01 56.11 1ufx n LEU 58 Cb 0.47 0.19 -0.09 0.00 -2.33 0.00 0.00 43.42 41.67 1ufx n LEU 58 CO 0.69 0.20 0.02 -0.70 -1.33 0.00 0.00 177.39 176.27 1ufx s GLU 59 N -3.03 0.65 -0.15 3.23 2.12 -1.24 -0.16 118.70 120.13 1ufx s GLU 59 Ca -0.07 -0.16 -0.04 0.00 0.36 0.00 0.00 54.97 55.05 1ufx s GLU 59 Cb 0.10 0.29 0.06 0.00 0.26 0.00 0.00 34.13 34.84 1ufx s GLU 59 CO 0.86 -0.18 0.13 0.08 -0.54 0.00 0.00 175.26 175.61 1ufx s VAL 60 N -1.26 -0.18 -1.71 3.70 1.01 0.83 -1.49 120.40 121.30 1ufx s VAL 60 Ca -0.13 0.01 -0.02 0.00 0.00 0.00 0.00 61.98 61.85 1ufx s VAL 60 Cb -0.05 -0.50 0.00 0.00 0.00 0.00 0.00 36.38 35.83 1ufx s VAL 60 CO 0.04 -0.13 0.20 0.59 0.00 0.00 0.00 175.10 175.80 1ufx n ASN 61 N 5.30 -5.97 0.00 3.32 4.13 -1.06 -1.63 115.26 119.35 1ufx n ASN 61 Ca -0.06 -0.10 0.00 0.00 1.68 0.00 0.00 54.58 56.10 1ufx n ASN 61 Cb 0.49 -4.92 0.00 0.00 -1.54 0.00 0.00 39.78 33.82 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 -1.18 2.94 3.64 7.41 0.00 -1.26 -5.02 105.19 111.72 1ufx n GLY 62 Ca -0.20 -0.31 -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 3.96 0.48 0.99 1.02 -0.65 -5.00 118.68 119.47 1ufx s LEU 63 Ca 0.00 1.39 -0.20 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 42.58 1ufx s LEU 63 CO 0.00 -1.02 1.02 0.28 0.02 0.00 0.00 176.35 176.65 1ufx s THR 64 N 4.27 3.90 -2.54 5.49 -1.32 -1.26 -0.12 115.64 124.05 1ufx s THR 64 Ca 0.58 1.18 0.22 0.00 -1.21 0.00 0.00 61.69 62.46 1ufx s THR 64 Cb -0.19 -3.48 0.27 0.00 -1.51 0.00 0.00 72.50 67.59 1ufx s THR 64 CO 0.22 -0.26 1.27 0.18 -2.21 0.00 0.00 174.62 173.82 1ufx n LEU 65 N -0.92 3.06 -4.69 9.08 4.77 0.78 -4.90 117.00 124.18 1ufx n LEU 65 Ca 0.09 -1.22 -0.44 0.00 -0.03 0.00 0.00 56.01 54.40 1ufx n LEU 65 Cb 0.53 -0.10 -0.04 0.00 -2.33 0.00 0.00 43.42 41.48 1ufx n LEU 65 CO 0.39 0.59 1.35 0.54 -1.33 0.00 0.00 177.39 178.93 1ufx n ARG 66 N 1.30 2.47 -1.18 3.23 3.00 -1.26 -1.03 116.66 123.19 1ufx n ARG 66 Ca 0.15 0.90 -0.06 0.00 -0.01 0.00 0.00 57.85 58.82 1ufx n ARG 66 Cb 0.56 -2.73 -0.03 0.00 0.00 0.00 0.00 32.46 30.27 1ufx n ARG 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1ufx n GLY 67 N 3.88 0.86 3.46 -0.13 0.00 -1.26 -5.02 105.19 106.98 1ufx n GLY 67 Ca 0.18 -0.76 -0.30 0.00 0.00 0.00 0.00 46.02 45.14 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 -2.50 1.99 0.29 1.61 -0.14 -0.20 -4.75 119.74 116.05 1ufx s LYS 68 Ca 0.00 -1.03 -0.23 0.00 -1.36 0.00 0.00 55.97 53.34 1ufx s LYS 68 Cb 0.00 -2.17 -0.09 0.00 -1.68 0.00 0.00 37.83 33.89 1ufx s LYS 68 CO 0.00 0.52 0.86 -1.21 -0.76 0.00 0.00 175.35 174.76 1ufx s GLU 69 N -1.62 4.43 0.28 1.68 2.02 -1.26 -1.52 118.70 122.72 1ufx s GLU 69 Ca 0.15 1.13 0.01 0.00 0.02 0.00 0.00 54.97 56.29 1ufx s GLU 69 Cb -0.10 -2.80 0.68 0.00 0.10 0.00 0.00 34.13 32.01 1ufx s GLU 69 CO 0.06 0.31 1.42 1.58 0.02 0.00 0.00 175.26 178.66 1ufx n HIS 70 N 0.56 0.57 -0.03 1.61 -0.00 -1.08 0.90 115.22 117.75 1ufx n HIS 70 Ca 0.01 1.10 -0.09 0.00 -0.00 0.00 0.00 57.72 58.73 1ufx n HIS 70 Cb 0.51 -1.17 -0.03 0.00 -0.00 0.00 0.00 29.99 29.29 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 0.04 -0.77 1.57 2.43 -1.92 -1.56 114.38 114.18 1ufx h ARG 71 Ca 0.55 -0.00 0.12 0.00 -0.81 0.00 0.00 59.98 59.83 1ufx h ARG 71 Cb 1.11 -0.01 -0.05 0.00 -0.42 0.00 0.00 29.97 30.60 1ufx h ARG 71 CO -0.86 0.03 0.51 1.49 -1.51 0.00 0.00 179.97 179.63 1ufx h GLU 72 N 0.05 0.57 -0.06 0.20 4.57 0.15 -2.01 114.58 118.04 1ufx h GLU 72 Ca 0.08 -0.03 -0.01 0.00 -1.18 0.00 0.00 59.36 58.21 1ufx h GLU 72 Cb 0.10 -0.13 -0.00 0.00 -0.16 0.00 0.00 28.75 28.56 1ufx h GLU 72 CO -0.14 0.38 -0.02 0.00 -1.18 0.00 0.00 179.01 178.05 1ufx h ALA 73 N 1.63 0.08 -1.04 2.92 0.00 -0.44 -2.57 119.26 119.83 1ufx h ALA 73 Ca 0.37 -0.21 0.31 0.00 0.00 0.00 0.00 54.91 55.37 1ufx h ALA 73 Cb 0.62 -0.02 -0.13 0.00 0.00 0.00 0.00 17.79 18.26 1ufx h ALA 73 CO -0.14 -0.20 0.62 0.00 0.00 0.00 0.00 179.25 179.54 1ufx h ALA 74 N 0.65 2.05 -0.10 0.00 0.00 -0.55 0.36 119.26 121.68 1ufx h ALA 74 Ca 0.01 0.15 -0.23 0.00 0.00 0.00 0.00 54.91 54.84 1ufx h ALA 74 Cb 0.42 0.11 0.01 0.00 0.00 0.00 0.00 17.79 18.33 1ufx h ALA 74 CO 0.01 -0.60 -0.82 -0.09 0.00 0.00 0.00 179.25 177.74 1ufx h ARG 75 N 0.37 0.73 -0.27 0.00 2.43 -1.43 -2.53 114.38 113.68 1ufx h ARG 75 Ca 0.70 -0.65 -0.01 0.00 -0.81 0.00 0.00 59.98 59.21 1ufx h ARG 75 Cb 1.64 0.16 -0.01 0.00 -0.42 0.00 0.00 29.97 31.34 1ufx h ARG 75 CO -0.50 1.25 0.14 0.82 -1.51 0.00 0.00 179.97 180.17 1ufx h ILE 76 N 0.43 1.13 0.32 1.20 2.04 -0.01 -1.55 117.51 121.07 1ufx h ILE 76 Ca -0.08 -0.37 -0.02 0.00 1.00 0.00 0.00 64.86 65.40 1ufx h ILE 76 Cb 1.47 0.89 0.00 0.00 -0.74 0.00 0.00 36.82 38.44 1ufx h ILE 76 CO 0.17 0.13 -0.15 0.40 0.00 0.00 0.00 178.15 178.70 1ufx h ILE 77 N 0.31 0.71 -0.52 -0.67 2.04 -0.84 -2.79 117.51 115.74 1ufx h ILE 77 Ca 0.09 -0.21 0.10 0.00 1.00 0.00 0.00 64.86 65.84 1ufx h ILE 77 Cb 0.09 0.82 -0.09 0.00 -0.74 0.00 0.00 36.82 36.91 1ufx h ILE 77 CO -0.01 0.05 -0.01 0.00 0.00 0.00 0.00 178.15 178.17 1ufx h ALA 78 N 0.10 0.48 -0.34 1.87 0.00 -1.41 0.23 119.26 120.19 1ufx h ALA 78 Ca -0.04 0.16 0.10 0.00 0.00 0.00 0.00 54.91 55.13 1ufx h ALA 78 Cb 0.40 0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.46 1ufx h ALA 78 CO 0.07 -0.39 0.29 0.93 0.00 0.00 0.00 179.25 180.15 1ufx h GLU 79 N 0.10 0.00 0.00 0.00 4.39 -1.19 0.37 114.58 118.26 1ufx h GLU 79 Ca 0.26 0.00 -0.01 0.00 0.34 0.00 0.00 59.36 59.96 1ufx h GLU 79 Cb 0.40 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.05 1ufx h GLU 79 CO -0.45 0.00 -0.03 0.00 -1.16 0.00 0.00 179.01 177.37 1ufx h ALA 80 N 1.74 0.99 0.09 3.43 0.00 -0.27 -2.43 119.26 122.81 1ufx h ALA 80 Ca 0.16 -0.03 -0.35 0.00 0.00 0.00 0.00 54.91 54.69 1ufx h ALA 80 Cb 0.74 -0.01 -0.03 0.00 0.00 0.00 0.00 17.79 18.50 1ufx h ALA 80 CO -0.00 0.04 -1.95 0.34 0.00 0.00 0.00 179.25 177.68 1ufx n PHE 81 N -3.12 1.04 -0.01 0.00 7.35 0.12 -4.39 117.46 118.45 1ufx n PHE 81 Ca 0.02 0.26 -0.12 0.00 -0.76 0.00 0.00 57.45 56.85 1ufx n PHE 81 Cb 0.42 -1.13 -0.07 0.00 0.35 0.00 0.00 39.48 39.05 1ufx n PHE 81 CO 0.00 0.00 0.00 0.87 -0.76 0.00 0.00 176.76 176.87 1ufx h LYS 82 N -0.15 0.11 -4.75 -4.13 1.57 -1.24 -3.45 116.57 104.53 1ufx h LYS 82 Ca -0.44 -0.02 -0.56 0.00 -1.87 0.00 0.00 60.65 57.76 1ufx h LYS 82 Cb 1.89 -0.02 0.07 0.00 0.08 0.00 0.00 32.23 34.25 1ufx h LYS 82 CO 0.00 0.28 -0.27 -2.37 -0.57 0.00 0.00 179.45 176.52 1ufx n THR 83 N -4.92 1.08 -0.52 -0.16 5.66 -0.92 -4.82 114.28 109.69 1ufx n THR 83 Ca -0.06 -0.27 0.06 0.00 -3.05 0.00 0.00 64.05 60.72 1ufx n THR 83 Cb 0.13 0.00 0.33 0.00 -1.55 0.00 0.00 70.33 69.24 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 0.92 4.14 -0.05 1.09 5.02 -1.26 -4.41 118.16 123.60 1ufx n LYS 84 Ca 0.15 -2.54 -0.05 0.00 -2.02 0.00 0.00 58.31 53.85 1ufx n LYS 84 Cb 0.16 -2.12 -0.02 0.00 -0.02 0.00 0.00 35.03 33.03 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 0.51 1.15 -4.64 4.39 9.92 -1.26 -4.94 116.55 121.68 1ufx n ASP 85 Ca 0.22 0.20 -0.40 0.00 -0.53 0.00 0.00 54.79 54.28 1ufx n ASP 85 Cb 1.01 -0.63 -0.06 0.00 -0.64 0.00 0.00 41.12 40.80 1ufx n ASP 85 CO 0.00 0.00 0.00 -0.60 0.13 0.00 0.00 177.20 176.73 1ufx s ARG 86 N -2.13 4.16 -0.10 -1.24 3.52 -1.26 -4.94 118.95 116.96 1ufx s ARG 86 Ca -0.17 0.56 0.01 0.00 -0.13 0.00 0.00 55.73 56.00 1ufx s ARG 86 Cb 0.02 -3.61 0.15 0.00 -1.56 0.00 0.00 34.95 29.95 1ufx s ARG 86 CO 0.25 -0.32 1.21 -0.25 -0.81 0.00 0.00 175.30 175.38 1ufx n ASP 87 N 5.35 3.17 -3.33 -2.12 8.00 -1.26 -4.84 116.55 121.52 1ufx n ASP 87 Ca -0.01 -2.36 -0.04 0.00 0.71 0.00 0.00 54.79 53.09 1ufx n ASP 87 Cb 0.49 -0.58 0.02 0.00 -0.02 0.00 0.00 41.12 41.03 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 1ufx s TYR 88 N -0.74 0.07 -0.18 1.24 -0.85 -1.26 -2.66 117.35 112.98 1ufx s TYR 88 Ca 0.13 -0.49 -0.03 0.00 -0.52 0.00 0.00 57.07 56.15 1ufx s TYR 88 Cb 0.11 0.72 0.06 0.00 0.38 0.00 0.00 41.96 43.22 1ufx s TYR 88 CO 0.02 -1.00 0.04 0.42 -1.52 0.00 0.00 175.55 173.52 1ufx s ILE 89 N -2.25 0.38 -0.55 -3.49 1.01 0.13 -4.80 121.20 111.63 1ufx s ILE 89 Ca 0.20 -0.40 -0.27 0.00 0.00 0.00 0.00 60.65 60.18 1ufx s ILE 89 Cb -0.03 -0.88 -0.00 0.00 0.01 0.00 0.00 42.46 41.55 1ufx s ILE 89 CO 0.06 -0.17 1.64 -1.81 0.00 0.00 0.00 174.94 174.65 1ufx s ASP 90 N 1.93 5.78 -0.49 3.58 1.11 -1.26 -1.52 116.67 125.80 1ufx s ASP 90 Ca 0.00 0.45 -0.17 0.00 0.18 0.00 0.00 52.55 53.01 1ufx s ASP 90 Cb -0.16 -2.54 0.07 0.00 1.07 0.00 0.00 42.92 41.36 1ufx s ASP 90 CO -0.08 -1.96 0.49 -0.36 1.18 0.00 0.00 175.17 174.45 1ufx s PHE 91 N 7.28 3.16 -0.48 4.23 0.08 0.76 -2.56 117.98 130.45 1ufx s PHE 91 Ca 0.62 -0.77 -0.26 0.00 0.12 0.00 0.00 56.93 56.63 1ufx s PHE 91 Cb -0.13 -3.33 0.03 0.00 -0.57 0.00 0.00 43.02 39.02 1ufx s PHE 91 CO 0.24 -0.90 0.99 -1.17 -0.10 0.00 0.00 175.22 174.28 1ufx s LEU 92 N 2.05 3.90 0.27 -0.37 2.96 -0.56 -1.43 118.68 125.51 1ufx s LEU 92 Ca 0.09 0.15 0.11 0.00 -0.22 0.00 0.00 54.13 54.26 1ufx s LEU 92 Cb -0.22 -3.24 -0.05 0.00 0.50 0.00 0.00 46.19 43.18 1ufx s LEU 92 CO 0.09 -1.13 -0.13 0.68 -1.32 0.00 0.00 176.35 174.53 1ufx s VAL 93 N 3.99 2.83 0.00 1.68 -7.23 -0.32 -0.22 120.40 121.13 1ufx s VAL 93 Ca 0.39 -2.21 0.00 0.00 -1.81 0.00 0.00 61.98 58.36 1ufx s VAL 93 Cb -0.09 -2.49 0.00 0.00 0.56 0.00 0.00 36.38 34.35 1ufx s VAL 93 CO 0.27 -0.37 0.00 1.07 -0.31 0.00 0.00 175.10 175.76 1ufx n THR 94 N -0.67 0.00 -3.67 5.32 5.66 -1.25 0.13 114.28 119.81 1ufx n THR 94 Ca -0.06 -0.33 -0.23 0.00 -3.05 0.00 0.00 64.05 60.38 1ufx n THR 94 Cb 0.59 0.84 0.03 0.00 -1.55 0.00 0.00 70.33 70.24 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 -1.10 -3.74 -0.80 1.09 1.02 -1.26 -4.91 120.64 110.94 1ufx n GLU 95 Ca 0.00 0.59 -0.35 0.00 -0.02 0.00 0.00 57.16 57.39 1ufx n GLU 95 Cb 0.00 -4.97 0.12 0.00 -0.02 0.00 0.00 31.44 26.57 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 -4.16 -1.52 -2.42 -0.32 3.72 -1.26 -4.89 117.46 106.62 1ufx n PHE 96 Ca -0.24 0.31 -0.38 0.00 -0.05 0.00 0.00 57.45 57.09 1ufx n PHE 96 Cb 0.66 -1.51 -0.03 0.00 -0.94 0.00 0.00 39.48 37.65 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 -1.54 6.79 0.95 4.37 2.20 -1.26 -4.99 114.94 121.45 1ufx s ASN 97 Ca 0.49 2.23 -0.13 0.00 -0.94 0.00 0.00 52.86 54.51 1ufx s ASN 97 Cb -0.05 -2.61 0.01 0.00 -2.00 0.00 0.00 41.25 36.60 1ufx s ASN 97 CO 0.67 -0.48 0.26 -0.24 -2.94 0.00 0.00 177.10 174.37 1ufx n SER 98 N 0.32 -2.55 -3.53 3.54 2.88 -1.26 -4.99 113.62 108.02 1ufx n SER 98 Ca 0.03 0.32 -0.28 0.00 -1.33 0.00 0.00 58.87 57.61 1ufx n SER 98 Cb 0.47 -1.15 -0.11 0.00 -0.75 0.00 0.00 64.21 62.67 1ufx n SER 98 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 1ufx s GLY 99 N -1.89 1.51 0.00 0.46 0.00 -1.26 -4.94 107.32 101.20 1ufx s GLY 99 Ca 0.55 -2.63 0.15 0.00 0.00 0.00 0.00 44.72 42.79 1ufx s GLY 99 CO 0.69 1.86 1.42 -1.55 0.00 0.00 0.00 173.10 175.52 1ufx n PRO 100 N 2.96 0.14 0.04 2.90 -0.04 -1.26 -3.66 135.00 136.09 1ufx n PRO 100 Ca 0.23 0.18 -0.14 0.00 -0.04 0.00 0.00 63.50 63.73 1ufx n PRO 100 Cb 0.42 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.31 1ufx n PRO 100 CO 0.00 0.00 0.00 1.03 -0.04 0.00 0.00 175.50 176.49 1ufx h SER 101 N 0.00 -1.38 -3.62 3.54 0.87 -2.02 -3.39 113.55 107.54 1ufx h SER 101 Ca 0.00 0.17 -0.51 0.00 -1.23 0.00 0.00 61.79 60.22 1ufx h SER 101 Cb 0.17 0.54 -0.03 0.00 -0.44 0.00 0.00 62.40 62.65 1ufx h SER 101 CO 0.00 -0.47 0.27 -0.44 -0.53 0.00 0.00 176.83 175.66 1ufx s SER 102 N -4.81 7.51 0.00 6.23 0.01 -1.24 -5.35 113.70 116.05 1ufx s SER 102 Ca -0.16 1.78 0.00 0.00 1.31 0.00 0.00 55.95 58.89 1ufx s SER 102 Cb 0.08 -2.55 0.00 0.00 0.21 0.00 0.00 66.02 63.76 1ufx s SER 102 CO 0.63 0.16 0.00 0.61 0.41 0.00 0.00 173.24 175.05