#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 0.47 0.33 1.61 1.04 -1.26 -5.15 113.70 110.73 1ufx s SER 2 Ca 0.00 0.45 -0.18 0.00 0.48 0.00 0.00 55.95 56.70 1ufx s SER 2 Cb 0.00 0.74 0.03 0.00 0.10 0.00 0.00 66.02 66.90 1ufx s SER 2 CO 0.00 -0.26 0.75 -0.44 0.98 0.00 0.00 173.24 174.27 1ufx s SER 3 N 2.43 -0.13 0.31 7.02 0.01 -1.26 -5.19 113.70 116.89 1ufx s SER 3 Ca 0.03 -0.86 -0.10 0.00 1.31 0.00 0.00 55.95 56.33 1ufx s SER 3 Cb -0.13 0.78 0.04 0.00 0.21 0.00 0.00 66.02 66.92 1ufx s SER 3 CO -0.10 -1.50 0.59 0.61 0.41 0.00 0.00 173.24 173.26 1ufx n GLY 4 N -0.49 1.34 3.48 3.44 0.00 -1.26 -5.12 105.19 106.57 1ufx n GLY 4 Ca -0.06 -1.25 -0.43 0.00 0.00 0.00 0.00 46.02 44.28 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 -2.65 6.25 0.44 1.61 0.15 -1.26 -4.92 113.70 113.33 1ufx s SER 5 Ca 0.14 -0.65 0.10 0.00 0.70 0.00 0.00 55.95 56.24 1ufx s SER 5 Cb -0.04 -2.29 0.99 0.00 -1.71 0.00 0.00 66.02 62.98 1ufx s SER 5 CO 0.10 -0.79 2.07 0.28 1.20 0.00 0.00 173.24 176.10 1ufx h SER 6 N 8.90 0.33 -4.56 5.45 0.02 -2.00 -3.43 113.55 118.27 1ufx h SER 6 Ca -0.26 -0.01 -0.29 0.00 -0.84 0.00 0.00 61.79 60.39 1ufx h SER 6 Cb 1.10 -0.08 -0.23 0.00 0.14 0.00 0.00 62.40 63.33 1ufx h SER 6 CO 0.90 0.24 -0.74 -0.83 -1.14 0.00 0.00 176.83 175.26 1ufx s GLY 7 N -3.80 0.47 -0.35 -3.77 0.00 -1.26 -4.69 107.32 93.92 1ufx s GLY 7 Ca -0.07 -0.66 -0.01 0.00 0.00 0.00 0.00 44.72 43.98 1ufx s GLY 7 CO 0.72 -0.69 0.08 -1.59 0.00 0.00 0.00 173.10 171.62 1ufx s THR 8 N -1.09 2.91 0.11 0.90 2.01 0.67 -4.96 115.64 116.19 1ufx s THR 8 Ca -0.07 -1.84 -0.31 0.00 0.31 0.00 0.00 61.69 59.78 1ufx s THR 8 Cb -0.08 -2.89 -0.08 0.00 0.01 0.00 0.00 72.50 69.46 1ufx s THR 8 CO 0.00 -0.42 1.48 -0.22 -0.69 0.00 0.00 174.62 174.77 1ufx s LEU 9 N 1.13 4.36 -0.24 4.42 1.98 -1.26 -2.90 118.68 126.17 1ufx s LEU 9 Ca 0.03 2.40 0.00 0.00 -2.89 0.00 0.00 54.13 53.68 1ufx s LEU 9 Cb -0.21 -3.58 0.04 0.00 0.66 0.00 0.00 46.19 43.10 1ufx s LEU 9 CO -0.04 -0.74 -0.10 -0.69 -1.89 0.00 0.00 176.35 172.89 1ufx s VAL 10 N 1.48 2.50 -0.71 1.68 1.01 0.07 -4.93 120.40 121.50 1ufx s VAL 10 Ca 0.67 -1.23 -0.26 0.00 0.00 0.00 0.00 61.98 61.17 1ufx s VAL 10 Cb -0.39 -2.31 0.04 0.00 0.00 0.00 0.00 36.38 33.73 1ufx s VAL 10 CO 0.30 0.17 1.21 -0.60 0.00 0.00 0.00 175.10 176.18 1ufx s ARG 11 N 1.24 3.20 -0.38 2.72 3.52 -1.26 -0.43 118.95 127.56 1ufx s ARG 11 Ca -0.02 -0.32 -0.21 0.00 -0.13 0.00 0.00 55.73 55.05 1ufx s ARG 11 Cb -0.17 -4.18 0.01 0.00 -1.56 0.00 0.00 34.95 29.05 1ufx s ARG 11 CO -0.06 -2.04 0.64 0.08 -0.81 0.00 0.00 175.30 173.11 1ufx s VAL 12 N 5.32 4.86 0.40 7.11 1.01 -0.63 -4.90 120.40 133.57 1ufx s VAL 12 Ca 0.33 0.45 -0.24 0.00 0.00 0.00 0.00 61.98 62.52 1ufx s VAL 12 Cb -0.10 -4.12 -0.09 0.00 0.00 0.00 0.00 36.38 32.07 1ufx s VAL 12 CO 0.15 -0.41 1.07 -0.75 0.00 0.00 0.00 175.10 175.16 1ufx s LYS 13 N 2.77 4.14 0.00 2.72 2.47 -1.26 -0.66 119.74 129.92 1ufx s LYS 13 Ca 0.24 1.57 -0.05 0.00 -1.56 0.00 0.00 55.97 56.18 1ufx s LYS 13 Cb -0.14 -2.57 -0.20 0.00 -1.46 0.00 0.00 37.83 33.46 1ufx s LYS 13 CO 0.16 -0.17 3.08 1.63 0.16 0.00 0.00 175.35 180.21 1ufx n LYS 14 N -0.04 1.66 -0.10 4.03 5.02 -1.18 -4.42 118.16 123.12 1ufx n LYS 14 Ca 0.05 -0.76 -0.12 0.00 -2.02 0.00 0.00 58.31 55.47 1ufx n LYS 14 Cb 0.49 -1.80 -0.04 0.00 -0.02 0.00 0.00 35.03 33.66 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 2.96 0.59 -3.29 4.39 0.87 -1.90 -3.43 113.55 113.75 1ufx h SER 15 Ca 0.14 -0.37 -0.53 0.00 -1.23 0.00 0.00 61.79 59.80 1ufx h SER 15 Cb 1.30 -0.16 0.00 0.00 -0.44 0.00 0.00 62.40 63.10 1ufx h SER 15 CO 0.21 0.83 0.53 0.00 -0.53 0.00 0.00 176.83 177.87 1ufx s ALA 16 N -4.75 3.37 0.31 6.23 0.00 -1.26 -4.92 121.76 120.74 1ufx s ALA 16 Ca -0.13 0.82 0.04 0.00 0.00 0.00 0.00 51.96 52.69 1ufx s ALA 16 Cb 0.08 -3.42 0.81 0.00 0.00 0.00 0.00 23.12 20.59 1ufx s ALA 16 CO 0.78 -0.37 1.59 0.00 0.00 0.00 0.00 175.76 177.76 1ufx h ALA 17 N 6.42 1.29 -3.54 0.00 0.00 -1.89 -3.40 119.26 118.14 1ufx h ALA 17 Ca -0.42 0.31 -0.33 0.00 0.00 0.00 0.00 54.91 54.46 1ufx h ALA 17 Cb 1.21 0.51 -0.24 0.00 0.00 0.00 0.00 17.79 19.28 1ufx h ALA 17 CO 0.79 -0.60 -0.76 0.95 0.00 0.00 0.00 179.25 179.63 1ufx s THR 18 N -5.94 0.66 -0.03 0.00 -4.23 -1.26 -5.10 115.64 99.74 1ufx s THR 18 Ca -0.12 -0.81 -0.28 0.00 -1.18 0.00 0.00 61.69 59.30 1ufx s THR 18 Cb 0.29 -0.64 -0.03 0.00 1.34 0.00 0.00 72.50 73.46 1ufx s THR 18 CO 0.78 -0.13 0.91 -0.22 -0.54 0.00 0.00 174.62 175.41 1ufx s LEU 19 N -1.04 4.34 -0.31 4.79 2.96 -1.26 -3.93 118.68 124.24 1ufx s LEU 19 Ca -0.03 1.53 0.01 0.00 -0.22 0.00 0.00 54.13 55.41 1ufx s LEU 19 Cb -0.07 -3.44 0.09 0.00 0.50 0.00 0.00 46.19 43.27 1ufx s LEU 19 CO 0.00 -0.24 0.06 -0.83 -1.32 0.00 0.00 176.35 174.02 1ufx s GLY 20 N 0.97 1.45 0.03 7.98 0.00 -1.26 -4.91 107.32 111.58 1ufx s GLY 20 Ca 0.48 -1.97 -0.07 0.00 0.00 0.00 0.00 44.72 43.16 1ufx s GLY 20 CO 0.25 1.24 0.12 -0.26 0.00 0.00 0.00 173.10 174.46 1ufx s ILE 21 N 1.30 0.12 0.01 0.90 -4.36 -1.26 -2.49 121.20 115.41 1ufx s ILE 21 Ca 0.08 -0.96 0.04 0.00 -0.26 0.00 0.00 60.65 59.55 1ufx s ILE 21 Cb -0.18 -0.79 -0.01 0.00 1.25 0.00 0.00 42.46 42.72 1ufx s ILE 21 CO -0.15 -0.53 -0.13 0.00 0.24 0.00 0.00 174.94 174.37 1ufx s ALA 22 N -2.32 1.06 0.30 2.27 0.00 0.25 -4.94 121.76 118.38 1ufx s ALA 22 Ca -0.07 -0.63 0.04 0.00 0.00 0.00 0.00 51.96 51.30 1ufx s ALA 22 Cb -0.03 -0.23 -0.03 0.00 0.00 0.00 0.00 23.12 22.83 1ufx s ALA 22 CO -0.03 0.24 0.28 0.96 0.00 0.00 0.00 175.76 177.20 1ufx s ILE 23 N -0.48 0.00 0.34 0.00 -4.36 -1.26 -1.75 121.20 113.69 1ufx s ILE 23 Ca 0.04 -1.94 -0.13 0.00 -0.26 0.00 0.00 60.65 58.36 1ufx s ILE 23 Cb -0.06 -2.51 0.03 0.00 1.25 0.00 0.00 42.46 41.17 1ufx s ILE 23 CO 0.00 0.00 0.66 -1.83 0.24 0.00 0.00 174.94 174.01 1ufx s GLU 24 N -3.54 2.01 1.13 0.37 -1.05 -1.00 -4.83 118.70 111.78 1ufx s GLU 24 Ca 0.39 -1.43 0.00 0.00 -0.15 0.00 0.00 54.97 53.78 1ufx s GLU 24 Cb 0.03 0.56 0.00 0.00 -0.44 0.00 0.00 34.13 34.28 1ufx s GLU 24 CO 0.23 -0.90 0.00 0.41 0.95 0.00 0.00 175.26 175.95 1ufx n GLY 25 N -0.51 0.24 0.00 -3.83 0.00 -1.26 -2.33 105.19 97.50 1ufx n GLY 25 Ca -0.05 -1.52 0.00 0.00 0.00 0.00 0.00 46.02 44.46 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 4.01 0.69 -0.02 0.00 -0.59 -3.30 105.19 105.98 1ufx n GLY 26 Ca 0.00 -1.56 0.50 0.00 0.00 0.00 0.00 46.02 44.96 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 3.76 0.88 4.61 0.00 -1.13 0.20 119.26 127.58 1ufx h ALA 27 Ca 0.00 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 54.80 1ufx h ALA 27 Cb 0.00 0.14 0.01 0.00 0.00 0.00 0.00 17.79 17.94 1ufx h ALA 27 CO 0.00 -2.34 -0.42 -0.97 0.00 0.00 0.00 179.25 175.51 1ufx h ASN 28 N 0.00 -1.00 -4.31 0.00 -1.24 -1.87 -3.45 115.58 103.71 1ufx h ASN 28 Ca 0.88 0.03 -0.50 0.00 0.71 0.00 0.00 56.30 57.42 1ufx h ASN 28 Cb 3.64 0.26 0.11 0.00 0.73 0.00 0.00 38.32 43.06 1ufx h ASN 28 CO -0.01 -0.66 0.35 0.28 -1.29 0.00 0.00 177.43 176.10 1ufx s THR 29 N -5.48 3.51 0.58 -3.57 -1.32 0.70 -4.86 115.64 105.19 1ufx s THR 29 Ca -0.18 0.49 0.38 0.00 -1.21 0.00 0.00 61.69 61.17 1ufx s THR 29 Cb 0.02 -3.22 0.55 0.00 -1.51 0.00 0.00 72.50 68.33 1ufx s THR 29 CO 0.53 -0.64 1.52 0.08 -2.21 0.00 0.00 174.62 173.90 1ufx h ARG 30 N -0.93 0.00 -6.03 7.08 0.11 -1.86 -3.35 114.38 109.41 1ufx h ARG 30 Ca -0.45 0.00 -0.60 0.00 0.10 0.00 0.00 59.98 59.03 1ufx h ARG 30 Cb 1.24 0.00 -0.10 0.00 1.11 0.00 0.00 29.97 32.22 1ufx h ARG 30 CO 0.58 0.00 0.54 -1.14 0.10 0.00 0.00 179.97 180.05 1ufx s GLN 31 N -4.68 3.74 -0.02 0.08 2.00 -1.26 -4.94 119.66 114.57 1ufx s GLN 31 Ca -0.04 0.40 -0.26 0.00 -2.00 0.00 0.00 55.36 53.47 1ufx s GLN 31 Cb 0.20 -3.84 -0.20 0.00 0.80 0.00 0.00 33.01 29.98 1ufx s GLN 31 CO 0.68 -0.99 1.25 -1.00 -0.50 0.00 0.00 175.29 174.73 1ufx h PRO 32 N 8.63 -0.02 -6.10 1.67 0.13 -1.74 -1.56 132.00 133.02 1ufx h PRO 32 Ca -0.24 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.37 1ufx h PRO 32 Cb 1.08 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.19 1ufx h PRO 32 CO 0.98 0.46 -0.44 -0.51 -0.23 0.00 0.00 178.00 178.25 1ufx s LEU 33 N -9.23 4.32 0.45 1.56 2.01 -1.26 -2.56 118.68 113.97 1ufx s LEU 33 Ca -0.16 0.18 -0.23 0.00 0.01 0.00 0.00 54.13 53.93 1ufx s LEU 33 Cb 0.02 -2.93 -0.08 0.00 0.01 0.00 0.00 46.19 43.21 1ufx s LEU 33 CO 0.66 0.02 1.17 -2.16 1.01 0.00 0.00 176.35 177.05 1ufx s PRO 34 N -3.39 3.81 -0.10 1.29 0.04 -1.25 -4.41 135.00 130.99 1ufx s PRO 34 Ca 0.35 1.80 0.03 0.00 0.04 0.00 0.00 61.00 63.22 1ufx s PRO 34 Cb -0.11 -2.46 0.00 0.00 0.04 0.00 0.00 34.50 31.98 1ufx s PRO 34 CO 0.29 -0.52 -0.21 0.50 0.04 0.00 0.00 177.00 177.10 1ufx s ARG 35 N -2.62 2.74 -0.13 4.56 3.52 -0.98 -1.40 118.95 124.64 1ufx s ARG 35 Ca 0.62 -0.77 -0.29 0.00 -0.13 0.00 0.00 55.73 55.16 1ufx s ARG 35 Cb -0.29 -2.11 -0.06 0.00 -1.56 0.00 0.00 34.95 30.93 1ufx s ARG 35 CO 0.36 0.12 1.92 0.42 -0.81 0.00 0.00 175.30 177.32 1ufx s ILE 36 N 0.47 3.25 -0.19 4.11 1.01 0.15 -2.38 121.20 127.62 1ufx s ILE 36 Ca -0.17 0.28 0.13 0.00 0.00 0.00 0.00 60.65 60.90 1ufx s ILE 36 Cb -0.17 -3.25 -0.21 0.00 0.01 0.00 0.00 42.46 38.84 1ufx s ILE 36 CO 0.07 -0.10 0.01 1.33 0.00 0.00 0.00 174.94 176.24 1ufx n VAL 37 N 6.52 1.27 -3.79 2.92 0.24 -0.72 -1.50 118.33 123.27 1ufx n VAL 37 Ca 0.23 -0.72 -0.13 0.00 -2.04 0.00 0.00 64.34 61.68 1ufx n VAL 37 Cb 0.44 -0.68 -0.12 0.00 -1.47 0.00 0.00 33.84 32.01 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 -2.45 -0.00 -0.33 3.34 2.01 -1.21 -4.86 115.64 112.14 1ufx s THR 38 Ca -0.14 0.01 0.03 0.00 0.31 0.00 0.00 61.69 61.91 1ufx s THR 38 Cb 0.06 -0.33 0.10 0.00 0.01 0.00 0.00 72.50 72.34 1ufx s THR 38 CO 0.70 0.01 0.06 -0.63 -0.69 0.00 0.00 174.62 174.07 1ufx s ILE 39 N 0.22 1.98 0.69 1.82 1.01 -1.26 -0.58 121.20 125.08 1ufx s ILE 39 Ca -0.01 -2.14 -0.17 0.00 0.00 0.00 0.00 60.65 58.33 1ufx s ILE 39 Cb -0.02 -2.47 -0.08 0.00 0.01 0.00 0.00 42.46 39.89 1ufx s ILE 39 CO -0.00 -0.61 0.24 0.00 0.00 0.00 0.00 174.94 174.56 1ufx n GLN 40 N 4.38 0.22 0.12 2.79 6.02 -1.04 -4.88 117.38 124.99 1ufx n GLN 40 Ca 0.03 0.10 -0.02 0.00 -0.01 0.00 0.00 57.00 57.10 1ufx n GLN 40 Cb 0.42 -1.54 0.10 0.00 1.02 0.00 0.00 30.24 30.24 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 -0.30 0.00 -1.65 -1.09 2.43 -2.00 -3.27 114.38 108.51 1ufx h ARG 41 Ca -0.44 0.00 -0.73 0.00 -0.81 0.00 0.00 59.98 58.00 1ufx h ARG 41 Cb 1.37 0.00 -0.29 0.00 -0.42 0.00 0.00 29.97 30.63 1ufx h ARG 41 CO 0.41 0.68 0.83 0.41 -1.51 0.00 0.00 179.97 180.79 1ufx n GLY 42 N 0.64 5.68 3.13 2.80 0.00 -1.26 -4.62 105.19 111.55 1ufx n GLY 42 Ca -0.00 -2.46 -0.28 0.00 0.00 0.00 0.00 46.02 43.28 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 -1.54 1.01 0.38 -0.02 0.00 -1.23 -4.16 107.32 101.77 1ufx s GLY 43 Ca 0.55 -0.69 0.33 0.00 0.00 0.00 0.00 44.72 44.91 1ufx s GLY 43 CO -0.27 -0.20 1.18 -1.14 0.00 0.00 0.00 173.10 172.66 1ufx n SER 44 N 3.47 0.06 0.06 1.64 3.41 -1.25 0.18 113.62 121.19 1ufx n SER 44 Ca -0.20 0.87 -0.13 0.00 -0.26 0.00 0.00 58.87 59.15 1ufx n SER 44 Cb 0.52 -0.43 -0.08 0.00 -0.26 0.00 0.00 64.21 63.96 1ufx n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1ufx h ALA 45 N 0.93 -0.14 -0.01 7.33 0.00 -1.88 -3.03 119.26 122.46 1ufx h ALA 45 Ca 0.69 -0.15 0.01 0.00 0.00 0.00 0.00 54.91 55.46 1ufx h ALA 45 Cb 2.57 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 20.39 1ufx h ALA 45 CO -0.15 -0.44 -0.26 1.25 0.00 0.00 0.00 179.25 179.65 1ufx h HIS 46 N -0.42 -0.75 -0.34 0.00 6.17 0.17 -2.16 115.15 117.82 1ufx h HIS 46 Ca -0.01 0.02 0.03 0.00 0.71 0.00 0.00 60.37 61.12 1ufx h HIS 46 Cb 0.34 0.33 -0.04 0.00 2.52 0.00 0.00 27.41 30.56 1ufx h HIS 46 CO 0.02 -0.27 -0.20 0.27 0.71 0.00 0.00 177.93 178.45 1ufx n ASN 47 N -3.91 -0.36 -0.37 3.26 6.94 -1.17 -0.46 115.26 119.19 1ufx n ASN 47 Ca -0.03 1.20 0.00 0.00 -0.02 0.00 0.00 54.58 55.73 1ufx n ASN 47 Cb 0.19 -0.38 0.06 0.00 -2.36 0.00 0.00 39.78 37.29 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 1ufx n GLY 49 N -1.49 2.08 0.62 0.00 0.00 0.39 -4.79 105.19 102.00 1ufx n GLY 49 Ca 0.11 -0.06 0.45 0.00 0.00 0.00 0.00 46.02 46.53 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 0.00 0.02 -7.33 1.61 4.20 -1.86 -3.39 115.11 108.36 1ufx h GLN 50 Ca 0.00 -0.00 -0.46 0.00 0.06 0.00 0.00 58.65 58.25 1ufx h GLN 50 Cb 0.00 -0.01 0.09 0.00 0.30 0.00 0.00 27.48 27.86 1ufx h GLN 50 CO 0.00 0.02 0.24 -0.51 -0.67 0.00 0.00 178.83 177.91 1ufx s LEU 51 N -8.34 2.81 -0.07 1.46 1.43 -1.26 -5.11 118.68 109.59 1ufx s LEU 51 Ca -0.06 0.40 -0.23 0.00 -1.03 0.00 0.00 54.13 53.22 1ufx s LEU 51 Cb 0.27 -2.99 0.05 0.00 0.03 0.00 0.00 46.19 43.55 1ufx s LEU 51 CO 0.86 -1.70 0.53 -0.54 0.23 0.00 0.00 176.35 175.72 1ufx s LYS 52 N -5.29 0.84 -0.00 1.70 3.01 -1.26 -5.05 119.74 113.69 1ufx s LYS 52 Ca 0.61 0.21 -0.30 0.00 -1.01 0.00 0.00 55.97 55.48 1ufx s LYS 52 Cb -0.10 0.39 -0.08 0.00 -1.01 0.00 0.00 37.83 37.03 1ufx s LYS 52 CO 0.45 -0.23 1.89 0.08 0.51 0.00 0.00 175.35 178.06 1ufx s VAL 53 N -0.94 3.18 0.00 3.17 1.01 -1.26 -2.80 120.40 122.76 1ufx s VAL 53 Ca -0.10 0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.09 1ufx s VAL 53 Cb -0.03 -3.14 0.00 0.00 0.00 0.00 0.00 36.38 33.21 1ufx s VAL 53 CO 0.06 -0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.75 1ufx n GLY 54 N 4.48 0.65 3.81 4.51 0.00 -0.56 -5.03 105.19 113.06 1ufx n GLY 54 Ca 0.20 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.92 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 -1.55 2.28 -0.25 1.61 3.76 -1.12 -4.71 115.29 115.31 1ufx s HIS 55 Ca 0.00 0.72 -0.02 0.00 -0.15 0.00 0.00 55.06 55.61 1ufx s HIS 55 Cb 0.00 -3.53 0.08 0.00 1.11 0.00 0.00 32.58 30.24 1ufx s HIS 55 CO 0.00 -2.43 0.06 0.08 -0.85 0.00 0.00 174.74 171.60 1ufx s VAL 56 N -3.40 0.66 -0.39 -0.90 1.01 -1.26 0.33 120.40 116.44 1ufx s VAL 56 Ca 0.66 -0.91 -0.28 0.00 0.00 0.00 0.00 61.98 61.45 1ufx s VAL 56 Cb -0.12 -1.30 -0.02 0.00 0.00 0.00 0.00 36.38 34.94 1ufx s VAL 56 CO 0.53 -0.41 1.84 -0.63 0.00 0.00 0.00 175.10 176.42 1ufx s ILE 57 N 1.77 3.43 -0.12 2.22 1.01 -0.49 -3.79 121.20 125.22 1ufx s ILE 57 Ca 0.03 0.41 0.18 0.00 0.00 0.00 0.00 60.65 61.27 1ufx s ILE 57 Cb -0.17 -3.67 -0.20 0.00 0.01 0.00 0.00 42.46 38.43 1ufx s ILE 57 CO -0.16 -0.49 0.58 0.18 0.00 0.00 0.00 174.94 175.04 1ufx n LEU 58 N 10.98 0.50 -3.76 2.97 4.77 0.65 -3.83 117.00 129.28 1ufx n LEU 58 Ca 0.23 0.22 -0.13 0.00 -0.03 0.00 0.00 56.01 56.30 1ufx n LEU 58 Cb 0.48 0.17 -0.10 0.00 -2.33 0.00 0.00 43.42 41.64 1ufx n LEU 58 CO 0.69 0.21 0.00 -0.70 -1.33 0.00 0.00 177.39 176.26 1ufx s GLU 59 N -2.92 0.51 -0.13 3.23 2.12 -1.24 -0.08 118.70 120.19 1ufx s GLU 59 Ca -0.06 0.14 -0.04 0.00 0.36 0.00 0.00 54.97 55.38 1ufx s GLU 59 Cb 0.09 0.24 0.05 0.00 0.26 0.00 0.00 34.13 34.77 1ufx s GLU 59 CO 0.83 -0.11 0.09 0.08 -0.54 0.00 0.00 175.26 175.62 1ufx s VAL 60 N -0.54 -0.12 -1.19 3.70 1.01 0.66 -1.80 120.40 122.13 1ufx s VAL 60 Ca -0.06 0.03 -0.00 0.00 0.00 0.00 0.00 61.98 61.94 1ufx s VAL 60 Cb -0.04 -0.45 0.00 0.00 0.00 0.00 0.00 36.38 35.89 1ufx s VAL 60 CO 0.02 -0.13 0.02 -3.20 0.00 0.00 0.00 175.10 171.81 1ufx n ASN 61 N 5.29 -4.31 0.00 3.32 2.85 -1.13 -2.31 115.26 118.97 1ufx n ASN 61 Ca -0.06 -0.02 0.00 0.00 -0.11 0.00 0.00 54.58 54.39 1ufx n ASN 61 Cb 0.49 -3.46 0.00 0.00 1.24 0.00 0.00 39.78 38.05 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 -1.03 2.96 3.65 8.20 0.00 -1.26 -5.01 105.19 112.70 1ufx n GLY 62 Ca -0.16 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.43 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 4.06 0.22 0.99 1.02 -0.98 -5.02 118.68 118.97 1ufx s LEU 63 Ca 0.00 1.18 -0.30 0.00 0.02 0.00 0.00 54.13 55.03 1ufx s LEU 63 Cb 0.00 -3.43 -0.08 0.00 0.02 0.00 0.00 46.19 42.69 1ufx s LEU 63 CO 0.00 -0.68 0.99 0.28 0.02 0.00 0.00 176.35 176.97 1ufx s THR 64 N 3.20 3.99 -0.89 5.49 -1.32 -1.26 -0.25 115.64 124.60 1ufx s THR 64 Ca 0.41 1.91 0.07 0.00 -1.21 0.00 0.00 61.69 62.88 1ufx s THR 64 Cb -0.14 -4.22 0.37 0.00 -1.51 0.00 0.00 72.50 67.00 1ufx s THR 64 CO 0.09 0.42 1.12 0.18 -2.21 0.00 0.00 174.62 174.21 1ufx n LEU 65 N 1.72 2.98 -4.77 9.08 4.77 0.89 -4.94 117.00 126.74 1ufx n LEU 65 Ca -0.01 -1.51 -0.41 0.00 -0.03 0.00 0.00 56.01 54.05 1ufx n LEU 65 Cb 0.47 -0.52 -0.01 0.00 -2.33 0.00 0.00 43.42 41.03 1ufx n LEU 65 CO 0.51 0.43 1.19 -0.13 -1.33 0.00 0.00 177.39 178.06 1ufx s ARG 66 N -1.78 4.11 -1.16 3.23 0.52 -1.26 -1.90 118.95 120.71 1ufx s ARG 66 Ca 0.25 2.58 0.00 0.00 -0.52 0.00 0.00 55.73 58.04 1ufx s ARG 66 Cb 0.18 -2.99 0.00 0.00 0.52 0.00 0.00 34.95 32.66 1ufx s ARG 66 CO 0.09 -0.58 0.00 0.41 0.02 0.00 0.00 175.30 175.24 1ufx n GLY 67 N 1.18 -0.32 3.43 -3.53 0.00 -1.26 -4.94 105.19 99.75 1ufx n GLY 67 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 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 -4.83 2.35 0.26 1.61 -0.14 -0.80 -4.74 119.74 113.45 1ufx s LYS 68 Ca 0.00 -0.79 -0.30 0.00 -1.36 0.00 0.00 55.97 53.52 1ufx s LYS 68 Cb 0.00 -2.27 -0.09 0.00 -1.68 0.00 0.00 37.83 33.79 1ufx s LYS 68 CO 0.00 0.60 1.01 -1.21 -0.76 0.00 0.00 175.35 174.98 1ufx s GLU 69 N -0.80 4.75 0.26 1.68 2.02 -1.26 -2.06 118.70 123.29 1ufx s GLU 69 Ca 0.12 1.61 0.06 0.00 0.02 0.00 0.00 54.97 56.78 1ufx s GLU 69 Cb -0.10 -3.21 0.75 0.00 0.10 0.00 0.00 34.13 31.66 1ufx s GLU 69 CO 0.01 0.38 1.24 1.58 0.02 0.00 0.00 175.26 178.49 1ufx n HIS 70 N 1.31 0.64 -0.02 1.61 -0.00 -1.21 0.16 115.22 117.71 1ufx n HIS 70 Ca -0.01 0.95 -0.10 0.00 -0.00 0.00 0.00 57.72 58.55 1ufx n HIS 70 Cb 0.46 -1.18 -0.04 0.00 -0.00 0.00 0.00 29.99 29.23 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 0.14 -0.96 1.57 1.12 -1.91 -0.91 114.38 113.42 1ufx h ARG 71 Ca 0.54 -0.01 0.06 0.00 -1.11 0.00 0.00 59.98 59.46 1ufx h ARG 71 Cb 1.24 -0.03 -0.06 0.00 -0.01 0.00 0.00 29.97 31.11 1ufx h ARG 71 CO -0.70 0.09 0.63 1.49 -3.11 0.00 0.00 179.97 178.37 1ufx h GLU 72 N 0.14 1.10 0.09 0.20 4.57 0.12 -2.65 114.58 118.16 1ufx h GLU 72 Ca 0.06 -0.07 -0.00 0.00 -1.18 0.00 0.00 59.36 58.17 1ufx h GLU 72 Cb 0.01 -0.25 0.00 0.00 -0.16 0.00 0.00 28.75 28.36 1ufx h GLU 72 CO -0.04 0.73 -0.04 0.00 -1.18 0.00 0.00 179.01 178.48 1ufx h ALA 73 N 1.47 -0.11 -1.30 2.92 0.00 -0.81 -2.57 119.26 118.86 1ufx h ALA 73 Ca 0.41 -0.14 0.39 0.00 0.00 0.00 0.00 54.91 55.57 1ufx h ALA 73 Cb 0.15 0.04 -0.10 0.00 0.00 0.00 0.00 17.79 17.88 1ufx h ALA 73 CO -0.15 -0.43 0.87 0.00 0.00 0.00 0.00 179.25 179.53 1ufx h ALA 74 N 0.51 2.79 0.09 0.00 0.00 -0.82 0.58 119.26 122.42 1ufx h ALA 74 Ca -0.01 0.05 -0.27 0.00 0.00 0.00 0.00 54.91 54.68 1ufx h ALA 74 Cb 0.32 0.13 0.03 0.00 0.00 0.00 0.00 17.79 18.27 1ufx h ALA 74 CO 0.02 -1.31 -1.12 -0.09 0.00 0.00 0.00 179.25 176.74 1ufx h ARG 75 N 0.14 0.60 -0.28 0.00 2.43 -1.37 -2.86 114.38 113.04 1ufx h ARG 75 Ca 0.73 -0.77 -0.00 0.00 -0.81 0.00 0.00 59.98 59.13 1ufx h ARG 75 Cb 2.38 0.25 -0.01 0.00 -0.42 0.00 0.00 29.97 32.16 1ufx h ARG 75 CO -0.27 1.34 0.17 0.82 -1.51 0.00 0.00 179.97 180.52 1ufx h ILE 76 N 0.22 1.10 0.31 1.20 2.04 0.49 -0.87 117.51 121.99 1ufx h ILE 76 Ca -0.17 -0.23 -0.01 0.00 1.00 0.00 0.00 64.86 65.45 1ufx h ILE 76 Cb 1.81 0.74 0.00 0.00 -0.74 0.00 0.00 36.82 38.63 1ufx h ILE 76 CO 0.22 0.10 -0.15 0.40 0.00 0.00 0.00 178.15 178.72 1ufx h ILE 77 N 0.36 0.72 -0.50 -0.67 2.04 -1.17 -2.67 117.51 115.62 1ufx h ILE 77 Ca 0.10 -0.16 0.09 0.00 1.00 0.00 0.00 64.86 65.89 1ufx h ILE 77 Cb 0.01 0.81 -0.07 0.00 -0.74 0.00 0.00 36.82 36.82 1ufx h ILE 77 CO -0.02 0.03 0.08 0.00 0.00 0.00 0.00 178.15 178.25 1ufx h ALA 78 N 0.18 0.55 -0.58 1.87 0.00 -1.43 0.34 119.26 120.19 1ufx h ALA 78 Ca -0.04 0.11 0.14 0.00 0.00 0.00 0.00 54.91 55.12 1ufx h ALA 78 Cb 0.37 0.16 -0.03 0.00 0.00 0.00 0.00 17.79 18.29 1ufx h ALA 78 CO 0.07 -0.32 0.40 0.93 0.00 0.00 0.00 179.25 180.33 1ufx h GLU 79 N 0.22 0.15 0.00 0.00 4.39 -1.04 0.24 114.58 118.54 1ufx h GLU 79 Ca 0.25 -0.01 -0.07 0.00 0.34 0.00 0.00 59.36 59.87 1ufx h GLU 79 Cb 0.35 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 28.95 1ufx h GLU 79 CO -0.34 0.10 -0.33 0.00 -1.16 0.00 0.00 179.01 177.28 1ufx h ALA 80 N 1.72 1.19 0.21 3.43 0.00 -0.58 -1.20 119.26 124.03 1ufx h ALA 80 Ca 0.28 -0.30 -0.31 0.00 0.00 0.00 0.00 54.91 54.58 1ufx h ALA 80 Cb 0.88 -0.05 0.03 0.00 0.00 0.00 0.00 17.79 18.64 1ufx h ALA 80 CO -0.04 0.41 -1.42 0.35 0.00 0.00 0.00 179.25 178.55 1ufx h PHE 81 N 0.00 0.81 -0.01 0.00 3.57 -0.37 -3.36 116.94 117.58 1ufx h PHE 81 Ca -0.00 -0.59 -0.00 0.00 3.53 0.00 0.00 57.97 60.90 1ufx h PHE 81 Cb 0.70 -0.03 -0.00 0.00 2.79 0.00 0.00 35.95 39.41 1ufx h PHE 81 CO 0.00 1.55 -0.00 0.87 -2.23 0.00 0.00 178.31 178.49 1ufx h LYS 82 N 0.01 0.02 -6.45 1.11 1.57 -1.26 -3.45 116.57 108.12 1ufx h LYS 82 Ca -0.26 -0.01 -0.59 0.00 -1.87 0.00 0.00 60.65 57.93 1ufx h LYS 82 Cb 2.03 -0.00 0.17 0.00 0.08 0.00 0.00 32.23 34.51 1ufx h LYS 82 CO 0.22 0.38 -0.44 -2.37 -0.57 0.00 0.00 179.45 176.67 1ufx n THR 83 N -4.90 2.03 -1.22 -0.16 5.66 -0.46 -4.89 114.28 110.34 1ufx n THR 83 Ca -0.08 -0.50 -0.11 0.00 -3.05 0.00 0.00 64.05 60.31 1ufx n THR 83 Cb 0.20 -0.62 0.23 0.00 -1.55 0.00 0.00 70.33 68.59 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 0.16 2.60 -0.02 1.09 5.02 -1.26 -4.56 118.16 121.18 1ufx n LYS 84 Ca 0.11 -3.07 -0.12 0.00 -2.02 0.00 0.00 58.31 53.21 1ufx n LYS 84 Cb 0.46 -2.07 -0.10 0.00 -0.02 0.00 0.00 35.03 33.30 1ufx n LYS 84 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1ufx h ASP 85 N 1.52 -0.04 -4.18 4.39 5.19 -1.90 -3.46 116.42 117.94 1ufx h ASP 85 Ca 0.38 -0.63 -0.31 0.00 -0.62 0.00 0.00 57.03 55.85 1ufx h ASP 85 Cb 2.30 0.01 -0.26 0.00 0.18 0.00 0.00 39.33 41.56 1ufx h ASP 85 CO 0.75 0.65 -0.75 0.00 -3.12 0.00 0.00 179.24 176.77 1ufx s ARG 86 N -3.18 0.46 -0.04 3.56 1.70 -1.26 -5.03 118.95 115.16 1ufx s ARG 86 Ca -0.16 -0.37 -0.01 0.00 -0.47 0.00 0.00 55.73 54.73 1ufx s ARG 86 Cb -0.00 -0.38 -0.00 0.00 -0.57 0.00 0.00 34.95 34.00 1ufx s ARG 86 CO 0.61 0.09 2.18 -0.25 -1.08 0.00 0.00 175.30 176.85 1ufx n ASP 87 N 2.48 5.49 -3.63 -2.89 8.00 -1.26 -4.80 116.55 119.94 1ufx n ASP 87 Ca -0.16 -2.51 0.00 0.00 0.71 0.00 0.00 54.79 52.84 1ufx n ASP 87 Cb 0.57 -1.15 0.02 0.00 -0.02 0.00 0.00 41.12 40.53 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 -0.13 0.05 -0.07 1.24 -0.85 -1.26 -3.13 117.35 113.20 1ufx s TYR 88 Ca 0.11 -0.28 -0.02 0.00 -0.52 0.00 0.00 57.07 56.36 1ufx s TYR 88 Cb 0.07 0.62 0.04 0.00 0.38 0.00 0.00 41.96 43.06 1ufx s TYR 88 CO -0.00 -0.55 0.05 0.42 -1.52 0.00 0.00 175.55 173.96 1ufx s ILE 89 N -2.07 -0.01 -0.44 -3.49 1.01 0.17 -4.87 121.20 111.50 1ufx s ILE 89 Ca 0.26 0.26 -0.29 0.00 0.00 0.00 0.00 60.65 60.89 1ufx s ILE 89 Cb -0.01 -0.30 0.02 0.00 0.01 0.00 0.00 42.46 42.17 1ufx s ILE 89 CO 0.02 0.11 1.29 -1.81 0.00 0.00 0.00 174.94 174.55 1ufx s ASP 90 N 2.12 6.47 -0.44 3.58 1.11 -1.26 -1.60 116.67 126.65 1ufx s ASP 90 Ca 0.04 0.66 -0.13 0.00 0.18 0.00 0.00 52.55 53.30 1ufx s ASP 90 Cb -0.13 -2.54 0.06 0.00 1.07 0.00 0.00 42.92 41.38 1ufx s ASP 90 CO -0.04 -1.36 0.32 -0.36 1.18 0.00 0.00 175.17 174.91 1ufx s PHE 91 N 5.00 3.27 -0.60 4.23 0.08 0.43 -2.82 117.98 127.57 1ufx s PHE 91 Ca 0.55 -1.07 -0.24 0.00 0.12 0.00 0.00 56.93 56.28 1ufx s PHE 91 Cb -0.11 -2.94 0.05 0.00 -0.57 0.00 0.00 43.02 39.45 1ufx s PHE 91 CO 0.32 -0.77 1.01 -1.17 -0.10 0.00 0.00 175.22 174.52 1ufx s LEU 92 N 1.57 4.00 0.29 -0.37 2.96 -0.74 -0.76 118.68 125.63 1ufx s LEU 92 Ca 0.03 -0.49 0.10 0.00 -0.22 0.00 0.00 54.13 53.55 1ufx s LEU 92 Cb -0.23 -2.72 -0.05 0.00 0.50 0.00 0.00 46.19 43.70 1ufx s LEU 92 CO 0.06 -1.38 -0.01 0.68 -1.32 0.00 0.00 176.35 174.38 1ufx s VAL 93 N 4.29 3.19 -0.24 1.68 -7.23 -1.14 -0.25 120.40 120.70 1ufx s VAL 93 Ca 0.30 -1.95 -0.03 0.00 -1.81 0.00 0.00 61.98 58.49 1ufx s VAL 93 Cb -0.13 -2.79 0.10 0.00 0.56 0.00 0.00 36.38 34.12 1ufx s VAL 93 CO 0.17 -0.33 0.22 0.28 -0.31 0.00 0.00 175.10 175.12 1ufx s THR 94 N -2.38 -0.29 -0.94 5.32 -1.32 -1.25 -0.24 115.64 114.55 1ufx s THR 94 Ca 0.32 -0.31 -0.24 0.00 -1.21 0.00 0.00 61.69 60.25 1ufx s THR 94 Cb -0.05 -0.80 -0.22 0.00 -1.51 0.00 0.00 72.50 69.92 1ufx s THR 94 CO 0.20 -0.36 1.98 -0.62 -2.21 0.00 0.00 174.62 173.61 1ufx n GLU 95 N 5.30 0.08 0.05 7.08 1.02 -1.26 -4.53 120.64 128.38 1ufx n GLU 95 Ca -0.05 -1.51 -0.11 0.00 -0.02 0.00 0.00 57.16 55.48 1ufx n GLU 95 Cb 0.48 -3.60 -0.05 0.00 -0.02 0.00 0.00 31.44 28.25 1ufx n GLU 95 CO 0.00 0.00 0.00 0.74 1.18 0.00 0.00 177.13 179.05 1ufx h PHE 96 N 11.35 -0.40 -3.42 -0.32 0.04 -1.96 -3.37 116.94 118.86 1ufx h PHE 96 Ca 0.01 0.01 -0.61 0.00 2.80 0.00 0.00 57.97 60.19 1ufx h PHE 96 Cb 0.99 0.18 -0.12 0.00 2.20 0.00 0.00 35.95 39.20 1ufx h PHE 96 CO 1.06 -0.23 0.55 -0.80 -0.60 0.00 0.00 178.31 178.30 1ufx s ASN 97 N -4.99 6.41 -0.29 2.17 0.01 -1.26 -4.96 114.94 112.02 1ufx s ASN 97 Ca -0.15 -0.14 -0.20 0.00 -0.71 0.00 0.00 52.86 51.66 1ufx s ASN 97 Cb 0.09 -2.44 0.17 0.00 0.41 0.00 0.00 41.25 39.48 1ufx s ASN 97 CO 0.66 -1.13 1.18 -0.94 -1.51 0.00 0.00 177.10 175.36 1ufx s SER 98 N 2.55 -0.27 0.00 -1.22 1.04 -0.61 -4.84 113.70 110.36 1ufx s SER 98 Ca 0.33 0.47 0.00 0.00 0.48 0.00 0.00 55.95 57.23 1ufx s SER 98 Cb -0.11 0.80 0.00 0.00 0.10 0.00 0.00 66.02 66.80 1ufx s SER 98 CO 0.22 -0.08 0.00 0.61 0.98 0.00 0.00 173.24 174.98 1ufx n GLY 99 N 2.66 -1.27 0.00 7.32 0.00 -0.60 -4.97 105.19 108.33 1ufx n GLY 99 Ca -0.15 -0.89 0.08 0.00 0.00 0.00 0.00 46.02 45.06 1ufx n GLY 99 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ufx n PRO 100 N -0.00 0.44 -4.36 1.61 -0.04 -1.26 -4.75 135.00 126.64 1ufx n PRO 100 Ca 0.00 0.02 -0.19 0.00 -0.04 0.00 0.00 63.50 63.30 1ufx n PRO 100 Cb 0.00 -1.50 -0.10 0.00 -0.04 0.00 0.00 33.50 31.86 1ufx n PRO 100 CO 0.00 0.00 0.00 -1.54 -0.04 0.00 0.00 175.50 173.92 1ufx s SER 101 N -2.10 1.60 -0.73 3.54 1.04 -1.26 -5.06 113.70 110.74 1ufx s SER 101 Ca 0.22 -1.46 -0.26 0.00 0.48 0.00 0.00 55.95 54.93 1ufx s SER 101 Cb 0.11 0.23 -0.11 0.00 0.10 0.00 0.00 66.02 66.34 1ufx s SER 101 CO 0.19 -0.78 2.36 -0.55 0.98 0.00 0.00 173.24 175.44 1ufx s SER 102 N -3.38 4.15 0.00 7.02 0.15 -1.26 -4.90 113.70 115.48 1ufx s SER 102 Ca 0.36 0.24 0.00 0.00 0.70 0.00 0.00 55.95 57.24 1ufx s SER 102 Cb 0.07 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.84 1ufx s SER 102 CO 0.15 -3.52 0.00 0.61 1.20 0.00 0.00 173.24 171.68