#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 0.28 -0.14 1.61 0.01 -1.26 -5.15 113.70 109.05 1ufx s SER 2 Ca 0.00 0.63 -0.06 0.00 1.31 0.00 0.00 55.95 57.84 1ufx s SER 2 Cb 0.00 0.80 -0.04 0.00 0.21 0.00 0.00 66.02 66.99 1ufx s SER 2 CO 0.00 -0.24 0.06 -0.55 0.41 0.00 0.00 173.24 172.92 1ufx s SER 3 N 2.45 5.65 0.00 2.44 0.15 -1.26 -4.76 113.70 118.37 1ufx s SER 3 Ca 0.01 0.17 0.00 0.00 0.70 0.00 0.00 55.95 56.83 1ufx s SER 3 Cb -0.12 -1.84 0.00 0.00 -1.71 0.00 0.00 66.02 62.35 1ufx s SER 3 CO -0.09 0.28 0.00 0.61 1.20 0.00 0.00 173.24 175.24 1ufx n GLY 4 N 2.81 0.63 3.81 9.45 0.00 -1.26 -5.15 105.19 115.48 1ufx n GLY 4 Ca -0.18 -0.71 -0.25 0.00 0.00 0.00 0.00 46.02 44.88 1ufx n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ufx s SER 5 N -0.83 4.57 0.22 1.61 1.04 -1.26 -5.14 113.70 113.90 1ufx s SER 5 Ca 0.00 -1.12 0.05 0.00 0.48 0.00 0.00 55.95 55.36 1ufx s SER 5 Cb 0.00 -0.15 -0.03 0.00 0.10 0.00 0.00 66.02 65.94 1ufx s SER 5 CO 0.00 -0.75 0.28 -0.94 0.98 0.00 0.00 173.24 172.80 1ufx s SER 6 N -4.05 6.02 0.00 7.02 1.04 -1.26 -5.05 113.70 117.41 1ufx s SER 6 Ca 0.37 -0.02 0.00 0.00 0.48 0.00 0.00 55.95 56.78 1ufx s SER 6 Cb 0.01 -1.70 0.00 0.00 0.10 0.00 0.00 66.02 64.43 1ufx s SER 6 CO 0.21 -0.02 0.00 0.61 0.98 0.00 0.00 173.24 175.02 1ufx n GLY 7 N -1.08 3.07 2.75 7.32 0.00 -1.26 -5.06 105.19 110.93 1ufx n GLY 7 Ca -0.08 -1.85 -0.28 0.00 0.00 0.00 0.00 46.02 43.80 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 -2.50 0.67 0.01 2.61 2.01 0.52 -4.96 115.64 114.01 1ufx s THR 8 Ca 0.00 -0.81 -0.30 0.00 0.31 0.00 0.00 61.69 60.88 1ufx s THR 8 Cb 0.00 -1.24 -0.06 0.00 0.01 0.00 0.00 72.50 71.21 1ufx s THR 8 CO 0.00 -0.32 1.37 -0.22 -0.69 0.00 0.00 174.62 174.76 1ufx s LEU 9 N 1.77 4.32 -0.20 4.42 1.98 -1.26 -0.58 118.68 129.13 1ufx s LEU 9 Ca 0.01 2.10 0.01 0.00 -2.89 0.00 0.00 54.13 53.37 1ufx s LEU 9 Cb -0.17 -3.56 0.04 0.00 0.66 0.00 0.00 46.19 43.16 1ufx s LEU 9 CO -0.13 -0.69 -0.10 -0.69 -1.89 0.00 0.00 176.35 172.85 1ufx s VAL 10 N 2.19 1.67 -0.50 1.68 1.01 0.11 -4.94 120.40 121.62 1ufx s VAL 10 Ca 0.63 -1.03 -0.20 0.00 0.00 0.00 0.00 61.98 61.38 1ufx s VAL 10 Cb -0.31 -1.74 0.05 0.00 0.00 0.00 0.00 36.38 34.38 1ufx s VAL 10 CO 0.27 0.17 0.65 -0.60 0.00 0.00 0.00 175.10 175.59 1ufx s ARG 11 N 1.38 3.16 -0.37 2.72 3.52 -1.26 0.11 118.95 128.21 1ufx s ARG 11 Ca -0.01 -0.76 -0.18 0.00 -0.13 0.00 0.00 55.73 54.65 1ufx s ARG 11 Cb -0.16 -4.07 0.00 0.00 -1.56 0.00 0.00 34.95 29.16 1ufx s ARG 11 CO -0.08 -1.21 0.48 0.08 -0.81 0.00 0.00 175.30 173.76 1ufx s VAL 12 N 2.77 5.05 0.28 7.11 1.01 -0.87 -4.92 120.40 130.83 1ufx s VAL 12 Ca 0.17 0.09 -0.29 0.00 0.00 0.00 0.00 61.98 61.95 1ufx s VAL 12 Cb -0.18 -3.98 -0.09 0.00 0.00 0.00 0.00 36.38 32.13 1ufx s VAL 12 CO 0.14 -0.28 1.06 -0.75 0.00 0.00 0.00 175.10 175.26 1ufx s LYS 13 N 2.30 4.64 -0.95 2.72 2.47 -1.26 -0.74 119.74 128.92 1ufx s LYS 13 Ca 0.16 1.70 -0.15 0.00 -1.56 0.00 0.00 55.97 56.12 1ufx s LYS 13 Cb -0.16 -3.14 -0.09 0.00 -1.46 0.00 0.00 37.83 32.97 1ufx s LYS 13 CO 0.14 0.25 2.08 1.63 0.16 0.00 0.00 175.35 179.60 1ufx n LYS 14 N 1.13 1.98 -0.01 4.03 5.02 -1.17 -4.50 118.16 124.63 1ufx n LYS 14 Ca -0.01 -1.83 -0.18 0.00 -2.02 0.00 0.00 58.31 54.27 1ufx n LYS 14 Cb 0.46 -2.80 -0.14 0.00 -0.02 0.00 0.00 35.03 32.53 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 6.99 0.25 -3.50 4.39 0.87 -1.91 -3.47 113.55 117.18 1ufx h SER 15 Ca 0.49 -0.92 -0.42 0.00 -1.23 0.00 0.00 61.79 59.71 1ufx h SER 15 Cb 0.48 -0.08 0.19 0.00 -0.44 0.00 0.00 62.40 62.54 1ufx h SER 15 CO 1.78 1.30 0.11 0.00 -0.53 0.00 0.00 176.83 179.48 1ufx s ALA 16 N -2.36 0.43 -0.06 6.23 0.00 -1.26 -4.99 121.76 119.75 1ufx s ALA 16 Ca -0.18 -0.78 -0.11 0.00 0.00 0.00 0.00 51.96 50.90 1ufx s ALA 16 Cb 0.00 -2.96 -0.30 0.00 0.00 0.00 0.00 23.12 19.87 1ufx s ALA 16 CO 0.75 -3.59 0.63 0.00 0.00 0.00 0.00 175.76 173.55 1ufx h ALA 17 N -2.56 0.19 -3.27 0.00 0.00 -1.91 -3.46 119.26 108.24 1ufx h ALA 17 Ca -0.48 -1.17 -0.21 0.00 0.00 0.00 0.00 54.91 53.05 1ufx h ALA 17 Cb 1.31 0.49 -0.23 0.00 0.00 0.00 0.00 17.79 19.36 1ufx h ALA 17 CO 0.39 1.06 -0.71 0.95 0.00 0.00 0.00 179.25 180.94 1ufx s THR 18 N -2.58 0.14 0.43 0.00 -4.23 -1.26 -5.09 115.64 103.05 1ufx s THR 18 Ca -0.17 -0.63 -0.24 0.00 -1.18 0.00 0.00 61.69 59.47 1ufx s THR 18 Cb 0.06 -0.23 -0.08 0.00 1.34 0.00 0.00 72.50 73.58 1ufx s THR 18 CO 0.84 -0.31 1.19 -0.22 -0.54 0.00 0.00 174.62 175.58 1ufx s LEU 19 N -0.98 4.12 -0.43 4.79 2.96 -1.26 -4.10 118.68 123.78 1ufx s LEU 19 Ca -0.10 2.38 0.04 0.00 -0.22 0.00 0.00 54.13 56.23 1ufx s LEU 19 Cb -0.07 -4.09 0.17 0.00 0.50 0.00 0.00 46.19 42.70 1ufx s LEU 19 CO -0.01 -0.80 0.44 -0.83 -1.32 0.00 0.00 176.35 173.83 1ufx s GLY 20 N -1.17 0.29 -0.01 7.98 0.00 -1.26 -4.96 107.32 108.19 1ufx s GLY 20 Ca 0.60 -1.60 0.01 0.00 0.00 0.00 0.00 44.72 43.73 1ufx s GLY 20 CO 0.39 2.65 -0.03 -0.26 0.00 0.00 0.00 173.10 175.84 1ufx s ILE 21 N 0.59 0.31 0.03 0.90 -4.36 -1.26 -1.54 121.20 115.87 1ufx s ILE 21 Ca 0.28 -0.12 0.06 0.00 -0.26 0.00 0.00 60.65 60.61 1ufx s ILE 21 Cb -0.02 -0.30 -0.03 0.00 1.25 0.00 0.00 42.46 43.35 1ufx s ILE 21 CO -0.12 0.11 -0.13 0.00 0.24 0.00 0.00 174.94 175.05 1ufx s ALA 22 N 0.22 2.77 0.31 2.27 0.00 -0.14 -4.97 121.76 122.23 1ufx s ALA 22 Ca -0.02 -1.13 0.05 0.00 0.00 0.00 0.00 51.96 50.86 1ufx s ALA 22 Cb -0.05 -0.90 -0.03 0.00 0.00 0.00 0.00 23.12 22.14 1ufx s ALA 22 CO -0.00 0.59 0.28 0.96 0.00 0.00 0.00 175.76 177.58 1ufx s ILE 23 N -0.96 0.00 -0.12 0.00 -4.36 -1.26 -1.90 121.20 112.59 1ufx s ILE 23 Ca 0.16 -1.96 -0.28 0.00 -0.26 0.00 0.00 60.65 58.31 1ufx s ILE 23 Cb -0.11 -2.51 0.07 0.00 1.25 0.00 0.00 42.46 41.16 1ufx s ILE 23 CO 0.07 0.00 0.68 -1.83 0.24 0.00 0.00 174.94 174.09 1ufx s GLU 24 N -3.52 0.97 0.00 0.37 -1.05 -0.96 -4.82 118.70 109.69 1ufx s GLU 24 Ca 0.39 0.50 0.00 0.00 -0.15 0.00 0.00 54.97 55.71 1ufx s GLU 24 Cb 0.03 0.46 0.00 0.00 -0.44 0.00 0.00 34.13 34.18 1ufx s GLU 24 CO 0.25 -0.25 0.00 0.41 0.95 0.00 0.00 175.26 176.62 1ufx n GLY 25 N 1.54 0.33 0.00 -3.83 0.00 -1.26 -2.82 105.19 99.15 1ufx n GLY 25 Ca -0.17 -1.91 0.00 0.00 0.00 0.00 0.00 46.02 43.94 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 4.07 0.35 -0.02 0.00 -0.30 -3.17 105.19 106.12 1ufx n GLY 26 Ca 0.00 -1.54 0.22 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 1.96 -0.55 4.61 0.00 -1.45 0.69 119.26 124.53 1ufx h ALA 27 Ca 0.00 0.15 0.07 0.00 0.00 0.00 0.00 54.91 55.13 1ufx h ALA 27 Cb 0.00 0.09 -0.03 0.00 0.00 0.00 0.00 17.79 17.85 1ufx h ALA 27 CO 0.00 -0.50 0.37 -0.97 0.00 0.00 0.00 179.25 178.15 1ufx h ASN 28 N 0.42 0.40 -1.93 0.00 -0.73 -1.88 -3.43 115.58 108.44 1ufx h ASN 28 Ca 0.69 0.00 -0.44 0.00 1.87 0.00 0.00 56.30 58.42 1ufx h ASN 28 Cb 1.52 -0.08 0.04 0.00 0.27 0.00 0.00 38.32 40.07 1ufx h ASN 28 CO -0.51 0.26 -0.10 0.28 -0.37 0.00 0.00 177.43 176.99 1ufx s THR 29 N -5.43 2.64 0.44 -3.57 -1.32 0.24 -4.98 115.64 103.67 1ufx s THR 29 Ca -0.08 -0.80 0.19 0.00 -1.21 0.00 0.00 61.69 59.80 1ufx s THR 29 Cb 0.19 -2.84 0.39 0.00 -1.51 0.00 0.00 72.50 68.72 1ufx s THR 29 CO 0.74 0.00 1.89 0.03 -2.21 0.00 0.00 174.62 175.07 1ufx h ARG 30 N 0.19 0.32 -6.00 7.08 3.08 -1.83 -3.38 114.38 113.84 1ufx h ARG 30 Ca -0.39 -0.02 -0.60 0.00 0.07 0.00 0.00 59.98 59.04 1ufx h ARG 30 Cb 1.29 -0.07 -0.10 0.00 0.08 0.00 0.00 29.97 31.17 1ufx h ARG 30 CO 0.47 0.21 0.53 -1.14 -1.07 0.00 0.00 179.97 178.97 1ufx s GLN 31 N -5.33 3.78 0.00 0.04 2.00 -1.26 -4.94 119.66 113.94 1ufx s GLN 31 Ca -0.07 0.45 -0.24 0.00 -2.00 0.00 0.00 55.36 53.50 1ufx s GLN 31 Cb 0.22 -3.82 -0.18 0.00 0.80 0.00 0.00 33.01 30.03 1ufx s GLN 31 CO 0.77 -0.95 1.30 -1.00 -0.50 0.00 0.00 175.29 174.91 1ufx h PRO 32 N 8.55 0.15 -6.00 1.67 0.13 -1.74 -0.79 132.00 133.97 1ufx h PRO 32 Ca -0.24 -0.08 -0.59 0.00 -0.87 0.00 0.00 66.00 64.23 1ufx h PRO 32 Cb 1.08 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.18 1ufx h PRO 32 CO 0.97 0.59 -0.46 -0.51 -0.23 0.00 0.00 178.00 178.36 1ufx s LEU 33 N -9.18 4.33 0.34 1.56 2.01 -1.26 -3.34 118.68 113.14 1ufx s LEU 33 Ca -0.15 0.29 -0.28 0.00 0.01 0.00 0.00 54.13 54.00 1ufx s LEU 33 Cb 0.03 -3.00 -0.10 0.00 0.01 0.00 0.00 46.19 43.13 1ufx s LEU 33 CO 0.71 0.10 1.22 -2.16 1.01 0.00 0.00 176.35 177.23 1ufx s PRO 34 N -2.80 4.34 -0.10 1.29 0.04 -1.25 -4.53 135.00 131.99 1ufx s PRO 34 Ca 0.36 2.01 0.04 0.00 0.04 0.00 0.00 61.00 63.45 1ufx s PRO 34 Cb -0.12 -2.99 0.00 0.00 0.04 0.00 0.00 34.50 31.43 1ufx s PRO 34 CO 0.28 -0.12 -0.23 0.50 0.04 0.00 0.00 177.00 177.46 1ufx s ARG 35 N -1.84 2.97 -0.01 4.56 3.52 -1.13 -1.05 118.95 125.98 1ufx s ARG 35 Ca 0.50 -0.85 -0.30 0.00 -0.13 0.00 0.00 55.73 54.95 1ufx s ARG 35 Cb -0.35 -2.26 -0.07 0.00 -1.56 0.00 0.00 34.95 30.71 1ufx s ARG 35 CO 0.46 0.16 1.73 0.42 -0.81 0.00 0.00 175.30 177.27 1ufx s ILE 36 N 0.38 3.36 -0.13 4.11 1.01 0.18 -2.26 121.20 127.85 1ufx s ILE 36 Ca -0.18 0.50 0.14 0.00 0.00 0.00 0.00 60.65 61.11 1ufx s ILE 36 Cb -0.18 -3.33 -0.20 0.00 0.01 0.00 0.00 42.46 38.77 1ufx s ILE 36 CO 0.08 -0.04 0.10 1.33 0.00 0.00 0.00 174.94 176.41 1ufx n VAL 37 N 5.39 0.91 -3.70 2.92 0.24 -0.80 -2.08 118.33 121.20 1ufx n VAL 37 Ca 0.18 -0.61 -0.12 0.00 -2.04 0.00 0.00 64.34 61.75 1ufx n VAL 37 Cb 0.42 -0.49 -0.10 0.00 -1.47 0.00 0.00 33.84 32.20 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 -2.48 -0.01 -0.44 3.34 2.01 -1.23 -4.86 115.64 111.98 1ufx s THR 38 Ca -0.07 0.03 -0.05 0.00 0.31 0.00 0.00 61.69 61.91 1ufx s THR 38 Cb 0.05 -0.67 0.12 0.00 0.01 0.00 0.00 72.50 72.01 1ufx s THR 38 CO 0.63 0.01 0.25 -0.63 -0.69 0.00 0.00 174.62 174.20 1ufx s ILE 39 N 0.77 3.57 1.00 1.82 1.01 -1.26 -0.96 121.20 127.14 1ufx s ILE 39 Ca -0.04 -2.02 -0.16 0.00 0.00 0.00 0.00 60.65 58.43 1ufx s ILE 39 Cb -0.05 -3.41 -0.00 0.00 0.01 0.00 0.00 42.46 39.01 1ufx s ILE 39 CO -0.06 -0.72 -0.07 0.00 0.00 0.00 0.00 174.94 174.09 1ufx n GLN 40 N 4.64 -0.52 -2.36 2.79 6.02 -0.59 -4.88 117.38 122.48 1ufx n GLN 40 Ca -0.03 -0.13 -0.25 0.00 -0.01 0.00 0.00 57.00 56.58 1ufx n GLN 40 Cb 0.41 -1.59 0.11 0.00 1.02 0.00 0.00 30.24 30.19 1ufx n GLN 40 CO 0.00 0.00 0.00 0.50 -1.01 0.00 0.00 177.06 176.55 1ufx s ARG 41 N -3.16 1.61 -0.30 -1.09 3.52 -1.26 -4.20 118.95 114.07 1ufx s ARG 41 Ca 0.52 -0.75 -0.03 0.00 -0.13 0.00 0.00 55.73 55.34 1ufx s ARG 41 Cb -0.16 -2.20 0.03 0.00 -1.56 0.00 0.00 34.95 31.06 1ufx s ARG 41 CO 0.70 -1.57 0.08 0.41 -0.81 0.00 0.00 175.30 174.10 1ufx n GLY 42 N -3.03 -0.49 3.61 8.12 0.00 -1.26 -4.86 105.19 107.28 1ufx n GLY 42 Ca 0.13 0.01 -0.30 0.00 0.00 0.00 0.00 46.02 45.86 1ufx n GLY 42 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1ufx s GLY 43 N -2.16 1.83 0.57 -0.02 0.00 -1.26 -4.43 107.32 101.84 1ufx s GLY 43 Ca 0.11 -1.21 0.34 0.00 0.00 0.00 0.00 44.72 43.96 1ufx s GLY 43 CO 0.13 -1.19 1.74 1.48 0.00 0.00 0.00 173.10 175.26 1ufx h SER 44 N 3.54 0.00 0.35 1.64 4.64 -1.88 0.48 113.55 122.32 1ufx h SER 44 Ca -0.48 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 60.82 1ufx h SER 44 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1ufx h SER 44 CO 0.54 0.00 -0.17 0.00 -0.87 0.00 0.00 176.83 176.34 1ufx h ALA 45 N 1.26 -0.47 0.33 5.18 0.00 -1.90 -2.96 119.26 120.69 1ufx h ALA 45 Ca 0.48 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 55.26 1ufx h ALA 45 Cb 2.17 0.18 0.00 0.00 0.00 0.00 0.00 17.79 20.15 1ufx h ALA 45 CO -0.01 -0.44 -0.16 1.25 0.00 0.00 0.00 179.25 179.89 1ufx h HIS 46 N -1.11 -0.41 -0.53 0.00 6.17 -1.39 -2.68 115.15 115.20 1ufx h HIS 46 Ca -0.05 -0.01 0.05 0.00 0.71 0.00 0.00 60.37 61.07 1ufx h HIS 46 Cb 0.39 0.13 -0.08 0.00 2.52 0.00 0.00 27.41 30.38 1ufx h HIS 46 CO 0.01 -0.10 -0.44 -0.91 0.71 0.00 0.00 177.93 177.19 1ufx h ASN 47 N -0.72 -1.55 -0.76 3.26 4.21 -0.27 0.60 115.58 120.35 1ufx h ASN 47 Ca -0.04 0.22 0.20 0.00 1.21 0.00 0.00 56.30 57.89 1ufx h ASN 47 Cb 0.49 0.66 -0.04 0.00 -1.12 0.00 0.00 38.32 38.31 1ufx h ASN 47 CO 0.07 -0.25 0.53 0.00 -1.29 0.00 0.00 177.43 176.50 1ufx n GLY 49 N -1.64 -1.20 0.00 0.00 0.00 0.21 -4.96 105.19 97.61 1ufx n GLY 49 Ca 0.15 0.54 0.00 0.00 0.00 0.00 0.00 46.02 46.71 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 -2.66 1.32 -2.81 1.61 6.02 -1.25 -5.09 117.38 114.52 1ufx n GLN 50 Ca -0.04 0.00 -0.20 0.00 -0.01 0.00 0.00 57.00 56.74 1ufx n GLN 50 Cb 0.57 -0.72 0.03 0.00 1.02 0.00 0.00 30.24 31.14 1ufx n GLN 50 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1ufx s LEU 51 N -2.70 3.45 -0.08 1.08 2.01 -1.26 -5.13 118.68 116.05 1ufx s LEU 51 Ca 0.00 -0.07 -0.10 0.00 0.01 0.00 0.00 54.13 53.96 1ufx s LEU 51 Cb 0.00 -2.85 0.02 0.00 0.01 0.00 0.00 46.19 43.37 1ufx s LEU 51 CO 0.00 -0.96 0.26 -0.54 1.01 0.00 0.00 176.35 176.12 1ufx s LYS 52 N -4.61 0.40 -0.42 1.70 1.02 -1.26 -4.97 119.74 111.60 1ufx s LYS 52 Ca 0.55 0.19 -0.33 0.00 0.02 0.00 0.00 55.97 56.40 1ufx s LYS 52 Cb -0.10 0.19 -0.11 0.00 -0.52 0.00 0.00 37.83 37.28 1ufx s LYS 52 CO 0.37 -0.07 2.28 0.28 -0.92 0.00 0.00 175.35 177.28 1ufx n VAL 53 N 2.47 0.14 0.00 3.17 0.31 -1.26 -2.41 118.33 120.75 1ufx n VAL 53 Ca -0.15 -0.33 0.00 0.00 -0.01 0.00 0.00 64.34 63.84 1ufx n VAL 53 Cb 0.57 -1.78 0.00 0.00 -0.91 0.00 0.00 33.84 31.72 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 6.41 0.53 3.95 2.92 0.00 -0.89 -5.02 105.19 113.08 1ufx n GLY 54 Ca 0.42 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.20 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 -1.00 3.13 -0.24 1.61 3.76 -1.01 -4.84 115.29 116.69 1ufx s HIS 55 Ca 0.00 0.30 -0.01 0.00 -0.15 0.00 0.00 55.06 55.20 1ufx s HIS 55 Cb 0.00 -2.57 0.07 0.00 1.11 0.00 0.00 32.58 31.19 1ufx s HIS 55 CO 0.00 -0.66 0.03 0.08 -0.85 0.00 0.00 174.74 173.35 1ufx s VAL 56 N -2.76 0.91 -0.43 -0.90 1.01 -1.26 0.48 120.40 117.46 1ufx s VAL 56 Ca 0.52 -1.01 -0.28 0.00 0.00 0.00 0.00 61.98 61.21 1ufx s VAL 56 Cb -0.10 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.83 1ufx s VAL 56 CO 0.40 -0.34 1.54 -0.63 0.00 0.00 0.00 175.10 176.08 1ufx s ILE 57 N 1.65 3.74 -0.12 2.22 1.01 -0.21 -3.64 121.20 125.85 1ufx s ILE 57 Ca 0.01 0.72 0.18 0.00 0.00 0.00 0.00 60.65 61.56 1ufx s ILE 57 Cb -0.18 -4.08 -0.20 0.00 0.01 0.00 0.00 42.46 38.01 1ufx s ILE 57 CO -0.13 -0.74 0.56 0.18 0.00 0.00 0.00 174.94 174.81 1ufx n LEU 58 N 9.58 0.48 -3.71 2.97 4.77 0.62 -3.77 117.00 127.95 1ufx n LEU 58 Ca 0.18 0.21 -0.14 0.00 -0.03 0.00 0.00 56.01 56.23 1ufx n LEU 58 Cb 0.48 0.17 -0.08 0.00 -2.33 0.00 0.00 43.42 41.66 1ufx n LEU 58 CO 0.70 0.21 0.12 -0.70 -1.33 0.00 0.00 177.39 176.39 1ufx s GLU 59 N -2.91 0.71 -0.09 3.23 2.12 -1.24 0.45 118.70 120.97 1ufx s GLU 59 Ca -0.06 0.05 -0.04 0.00 0.36 0.00 0.00 54.97 55.28 1ufx s GLU 59 Cb 0.09 0.32 0.05 0.00 0.26 0.00 0.00 34.13 34.85 1ufx s GLU 59 CO 0.83 -0.19 0.18 0.08 -0.54 0.00 0.00 175.26 175.62 1ufx s VAL 60 N -1.00 -0.21 -1.70 3.70 1.01 0.74 -1.18 120.40 121.75 1ufx s VAL 60 Ca -0.10 0.29 -0.00 0.00 0.00 0.00 0.00 61.98 62.16 1ufx s VAL 60 Cb -0.04 -0.31 0.00 0.00 0.00 0.00 0.00 36.38 36.04 1ufx s VAL 60 CO 0.05 0.12 0.03 -3.20 0.00 0.00 0.00 175.10 172.09 1ufx n ASN 61 N 4.97 -5.72 0.00 3.32 2.85 -1.10 -1.28 115.26 118.29 1ufx n ASN 61 Ca -0.12 -0.01 0.00 0.00 -0.11 0.00 0.00 54.58 54.35 1ufx n ASN 61 Cb 0.50 -4.76 0.00 0.00 1.24 0.00 0.00 39.78 36.76 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 -1.02 2.89 3.64 8.20 0.00 -1.26 -5.01 105.19 112.63 1ufx n GLY 62 Ca -0.23 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.36 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 3.93 -0.00 0.99 1.02 -0.41 -5.00 118.68 119.21 1ufx s LEU 63 Ca 0.00 1.14 -0.30 0.00 0.02 0.00 0.00 54.13 54.99 1ufx s LEU 63 Cb 0.00 -3.54 -0.04 0.00 0.02 0.00 0.00 46.19 42.63 1ufx s LEU 63 CO 0.00 -0.94 1.09 0.28 0.02 0.00 0.00 176.35 176.80 1ufx s THR 64 N 3.88 4.49 -1.69 5.49 -1.32 -1.26 -0.19 115.64 125.05 1ufx s THR 64 Ca 0.50 1.79 0.00 0.00 -1.21 0.00 0.00 61.69 62.77 1ufx s THR 64 Cb -0.14 -4.15 0.01 0.00 -1.51 0.00 0.00 72.50 66.71 1ufx s THR 64 CO 0.18 0.10 0.85 0.18 -2.21 0.00 0.00 174.62 173.72 1ufx n LEU 65 N 4.26 0.35 -4.72 9.08 4.77 0.17 -4.88 117.00 126.03 1ufx n LEU 65 Ca 0.08 -0.18 -0.43 0.00 -0.03 0.00 0.00 56.01 55.46 1ufx n LEU 65 Cb 0.48 -0.16 -0.03 0.00 -2.33 0.00 0.00 43.42 41.39 1ufx n LEU 65 CO 0.54 0.09 1.27 0.54 -1.33 0.00 0.00 177.39 178.50 1ufx n ARG 66 N -0.33 2.61 -2.35 3.23 1.74 -1.25 -1.58 116.66 118.74 1ufx n ARG 66 Ca 0.00 0.94 -0.21 0.00 -0.77 0.00 0.00 57.85 57.81 1ufx n ARG 66 Cb 0.09 -2.73 -0.01 0.00 -1.02 0.00 0.00 32.46 28.78 1ufx n ARG 66 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1ufx n GLY 67 N 3.08 -0.36 3.48 -0.13 0.00 -1.26 -4.98 105.19 105.01 1ufx n GLY 67 Ca 0.13 -0.01 -0.30 0.00 0.00 0.00 0.00 46.02 45.84 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 -4.97 1.98 0.19 1.61 -0.14 -0.61 -4.74 119.74 113.06 1ufx s LYS 68 Ca 0.00 -1.05 -0.24 0.00 -1.36 0.00 0.00 55.97 53.32 1ufx s LYS 68 Cb 0.00 -2.18 -0.08 0.00 -1.68 0.00 0.00 37.83 33.89 1ufx s LYS 68 CO 0.00 0.52 0.78 -1.21 -0.76 0.00 0.00 175.35 174.68 1ufx s GLU 69 N -1.74 4.51 0.30 1.68 2.02 -1.26 -2.25 118.70 121.96 1ufx s GLU 69 Ca 0.16 1.12 0.09 0.00 0.02 0.00 0.00 54.97 56.36 1ufx s GLU 69 Cb -0.11 -3.13 0.91 0.00 0.10 0.00 0.00 34.13 31.90 1ufx s GLU 69 CO 0.08 0.50 1.40 1.58 0.02 0.00 0.00 175.26 178.84 1ufx n HIS 70 N 1.30 0.77 -0.16 1.61 -0.00 -1.19 0.17 115.22 117.72 1ufx n HIS 70 Ca -0.04 1.06 -0.07 0.00 -0.00 0.00 0.00 57.72 58.67 1ufx n HIS 70 Cb 0.49 -1.30 0.02 0.00 -0.00 0.00 0.00 29.99 29.20 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 0.64 -0.87 1.57 1.12 -1.92 -1.18 114.38 113.74 1ufx h ARG 71 Ca 0.63 -0.04 0.00 0.00 -1.11 0.00 0.00 59.98 59.46 1ufx h ARG 71 Cb 1.50 -0.14 -0.04 0.00 -0.01 0.00 0.00 29.97 31.27 1ufx h ARG 71 CO -0.77 0.43 0.55 1.49 -3.11 0.00 0.00 179.97 178.56 1ufx h GLU 72 N 0.66 1.17 0.31 0.20 4.57 0.14 -2.98 114.58 118.65 1ufx h GLU 72 Ca 0.18 -0.09 -0.01 0.00 -1.18 0.00 0.00 59.36 58.25 1ufx h GLU 72 Cb -0.07 -0.25 0.00 0.00 -0.16 0.00 0.00 28.75 28.27 1ufx h GLU 72 CO -0.04 0.80 -0.15 0.00 -1.18 0.00 0.00 179.01 178.45 1ufx h ALA 73 N 1.41 -0.41 -1.18 2.92 0.00 -0.80 -2.21 119.26 118.99 1ufx h ALA 73 Ca 0.32 -0.17 0.41 0.00 0.00 0.00 0.00 54.91 55.46 1ufx h ALA 73 Cb -0.09 0.16 -0.14 0.00 0.00 0.00 0.00 17.79 17.72 1ufx h ALA 73 CO -0.06 -0.59 0.73 0.00 0.00 0.00 0.00 179.25 179.32 1ufx h ALA 74 N -0.11 2.45 0.00 0.00 0.00 -1.08 0.54 119.26 121.06 1ufx h ALA 74 Ca -0.04 0.16 -0.15 0.00 0.00 0.00 0.00 54.91 54.88 1ufx h ALA 74 Cb 0.48 0.22 0.01 0.00 0.00 0.00 0.00 17.79 18.50 1ufx h ALA 74 CO 0.07 -1.11 -0.58 -0.09 0.00 0.00 0.00 179.25 177.54 1ufx h ARG 75 N 0.12 0.39 -0.15 0.00 2.43 -1.41 -2.85 114.38 112.91 1ufx h ARG 75 Ca 0.81 -0.42 0.03 0.00 -0.81 0.00 0.00 59.98 59.58 1ufx h ARG 75 Cb 2.31 0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 31.95 1ufx h ARG 75 CO -0.53 1.10 -0.02 0.82 -1.51 0.00 0.00 179.97 179.83 1ufx h ILE 76 N -0.15 0.87 0.26 1.20 2.04 0.60 -1.23 117.51 121.11 1ufx h ILE 76 Ca -0.07 -0.01 -0.00 0.00 1.00 0.00 0.00 64.86 65.77 1ufx h ILE 76 Cb 1.30 0.85 -0.01 0.00 -0.74 0.00 0.00 36.82 38.22 1ufx h ILE 76 CO 0.11 0.00 -0.19 0.40 0.00 0.00 0.00 178.15 178.48 1ufx h ILE 77 N 0.02 0.59 -0.67 -0.67 2.04 -1.00 -2.70 117.51 115.13 1ufx h ILE 77 Ca 0.07 0.00 0.13 0.00 1.00 0.00 0.00 64.86 66.06 1ufx h ILE 77 Cb 0.10 0.59 -0.10 0.00 -0.74 0.00 0.00 36.82 36.68 1ufx h ILE 77 CO -0.14 0.00 0.17 0.00 0.00 0.00 0.00 178.15 178.18 1ufx h ALA 78 N 0.25 0.84 -0.56 1.87 0.00 -1.33 0.19 119.26 120.52 1ufx h ALA 78 Ca -0.02 0.14 0.12 0.00 0.00 0.00 0.00 54.91 55.15 1ufx h ALA 78 Cb 0.39 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.34 1ufx h ALA 78 CO -0.00 -0.30 0.39 0.93 0.00 0.00 0.00 179.25 180.26 1ufx h GLU 79 N 0.29 0.23 0.00 0.00 4.39 -0.92 0.25 114.58 118.81 1ufx h GLU 79 Ca 0.36 -0.01 -0.02 0.00 0.34 0.00 0.00 59.36 60.02 1ufx h GLU 79 Cb 0.57 -0.05 -0.00 0.00 -0.10 0.00 0.00 28.75 29.16 1ufx h GLU 79 CO -0.44 0.15 -0.12 0.00 -1.16 0.00 0.00 179.01 177.45 1ufx h ALA 80 N 1.72 1.13 0.12 3.43 0.00 -0.31 -2.89 119.26 122.46 1ufx h ALA 80 Ca 0.27 -0.10 -0.36 0.00 0.00 0.00 0.00 54.91 54.71 1ufx h ALA 80 Cb 0.73 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1ufx h ALA 80 CO -0.05 0.14 -1.96 0.34 0.00 0.00 0.00 179.25 177.72 1ufx n PHE 81 N -3.41 1.27 0.07 0.00 7.35 0.78 -4.33 117.46 119.19 1ufx n PHE 81 Ca -0.01 0.28 -0.12 0.00 -0.76 0.00 0.00 57.45 56.85 1ufx n PHE 81 Cb 0.29 -1.17 -0.05 0.00 0.35 0.00 0.00 39.48 38.90 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 0.07 -0.39 -6.34 -4.13 1.57 -1.13 -3.43 116.57 102.79 1ufx h LYS 82 Ca -0.41 0.03 -0.55 0.00 -1.87 0.00 0.00 60.65 57.85 1ufx h LYS 82 Cb 2.04 0.09 0.22 0.00 0.08 0.00 0.00 32.23 34.65 1ufx h LYS 82 CO 0.09 -0.26 -1.18 -2.37 -0.57 0.00 0.00 179.45 175.16 1ufx n THR 83 N -5.37 0.28 -0.04 -0.16 5.66 -1.10 -4.95 114.28 108.60 1ufx n THR 83 Ca -0.05 -0.39 -0.03 0.00 -3.05 0.00 0.00 64.05 60.53 1ufx n THR 83 Cb 0.28 -0.30 -0.06 0.00 -1.55 0.00 0.00 70.33 68.70 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 0.64 2.37 -0.12 1.09 5.02 -1.26 -4.72 118.16 121.17 1ufx n LYS 84 Ca 0.04 -0.01 -0.10 0.00 -2.02 0.00 0.00 58.31 56.21 1ufx n LYS 84 Cb 0.53 -1.21 -0.07 0.00 -0.02 0.00 0.00 35.03 34.26 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 -0.52 0.00 0.00 177.40 177.10 1ufx h ASP 85 N 0.00 -1.41 -3.43 4.39 3.58 -1.98 -3.39 116.42 114.19 1ufx h ASP 85 Ca -0.19 0.19 -0.54 0.00 0.42 0.00 0.00 57.03 56.90 1ufx h ASP 85 Cb 1.37 0.58 -0.04 0.00 1.72 0.00 0.00 39.33 42.96 1ufx h ASP 85 CO 0.01 -0.29 0.15 -0.60 -2.88 0.00 0.00 179.24 175.64 1ufx s ARG 86 N -4.94 4.50 -0.54 0.28 3.52 -1.26 -4.96 118.95 115.53 1ufx s ARG 86 Ca -0.10 1.06 0.00 0.00 -0.13 0.00 0.00 55.73 56.56 1ufx s ARG 86 Cb 0.06 -3.34 0.49 0.00 -1.56 0.00 0.00 34.95 30.60 1ufx s ARG 86 CO 0.45 0.34 1.97 -0.25 -0.81 0.00 0.00 175.30 177.00 1ufx n ASP 87 N 2.58 6.15 -3.23 -2.12 8.00 -1.26 -4.94 116.55 121.73 1ufx n ASP 87 Ca -0.03 -3.61 0.01 0.00 0.71 0.00 0.00 54.79 51.88 1ufx n ASP 87 Cb 0.50 -0.93 0.01 0.00 -0.02 0.00 0.00 41.12 40.68 1ufx n ASP 87 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ufx n TYR 88 N -0.83 -0.50 -3.63 1.24 0.18 -1.26 -3.03 117.16 109.32 1ufx n TYR 88 Ca 0.57 -0.67 -0.21 0.00 1.88 0.00 0.00 57.90 59.47 1ufx n TYR 88 Cb 0.98 0.31 -0.17 0.00 -0.38 0.00 0.00 39.34 40.08 1ufx n TYR 88 CO 0.00 0.00 0.00 0.42 -2.08 0.00 0.00 176.86 175.20 1ufx s ILE 89 N -2.06 -0.15 0.26 -3.48 1.01 0.08 -4.83 121.20 112.02 1ufx s ILE 89 Ca 0.23 0.18 -0.30 0.00 0.00 0.00 0.00 60.65 60.77 1ufx s ILE 89 Cb -0.01 -0.36 -0.10 0.00 0.01 0.00 0.00 42.46 42.00 1ufx s ILE 89 CO 0.00 -0.00 1.34 -0.62 0.00 0.00 0.00 174.94 175.66 1ufx s ASP 90 N 2.20 6.80 -0.27 3.58 2.15 -1.26 -2.05 116.67 127.81 1ufx s ASP 90 Ca 0.04 2.57 -0.02 0.00 0.43 0.00 0.00 52.55 55.57 1ufx s ASP 90 Cb -0.14 -2.63 0.09 0.00 -0.30 0.00 0.00 42.92 39.95 1ufx s ASP 90 CO -0.06 -0.57 0.09 -0.36 -0.17 0.00 0.00 175.17 174.10 1ufx s PHE 91 N -0.36 1.20 -0.60 -5.34 0.08 0.30 -2.71 117.98 110.54 1ufx s PHE 91 Ca 0.55 -1.29 -0.24 0.00 0.12 0.00 0.00 56.93 56.07 1ufx s PHE 91 Cb -0.39 -1.34 0.05 0.00 -0.57 0.00 0.00 43.02 40.78 1ufx s PHE 91 CO 0.44 -0.79 0.98 -1.17 -0.10 0.00 0.00 175.22 174.58 1ufx s LEU 92 N 1.79 4.13 0.31 -0.37 2.96 -0.33 0.09 118.68 127.26 1ufx s LEU 92 Ca 0.06 -0.58 0.09 0.00 -0.22 0.00 0.00 54.13 53.48 1ufx s LEU 92 Cb -0.17 -2.66 -0.05 0.00 0.50 0.00 0.00 46.19 43.81 1ufx s LEU 92 CO -0.23 -1.35 0.04 0.68 -1.32 0.00 0.00 176.35 174.17 1ufx s VAL 93 N 4.13 3.02 -0.25 1.68 -7.23 0.25 -0.27 120.40 121.73 1ufx s VAL 93 Ca 0.28 -1.88 -0.02 0.00 -1.81 0.00 0.00 61.98 58.55 1ufx s VAL 93 Cb -0.14 -2.85 0.13 0.00 0.56 0.00 0.00 36.38 34.08 1ufx s VAL 93 CO 0.16 -0.26 0.35 0.28 -0.31 0.00 0.00 175.10 175.32 1ufx s THR 94 N -2.42 -0.55 -1.12 5.32 -1.32 -1.24 0.20 115.64 114.50 1ufx s THR 94 Ca 0.34 -0.16 -0.25 0.00 -1.21 0.00 0.00 61.69 60.41 1ufx s THR 94 Cb -0.03 -0.85 -0.17 0.00 -1.51 0.00 0.00 72.50 69.94 1ufx s THR 94 CO 0.20 -0.20 2.05 -1.61 -2.21 0.00 0.00 174.62 172.85 1ufx s GLU 95 N 2.50 1.69 -0.63 7.08 2.02 -1.26 -4.54 118.70 125.56 1ufx s GLU 95 Ca 0.11 -0.72 -0.26 0.00 0.02 0.00 0.00 54.97 54.12 1ufx s GLU 95 Cb -0.15 -5.08 -0.11 0.00 0.10 0.00 0.00 34.13 28.89 1ufx s GLU 95 CO -0.20 -4.91 2.45 1.19 0.02 0.00 0.00 175.26 173.82 1ufx n PHE 96 N 17.61 1.21 -3.86 1.61 3.72 -1.26 -4.91 117.46 131.58 1ufx n PHE 96 Ca 0.43 0.13 -0.36 0.00 -0.05 0.00 0.00 57.45 57.60 1ufx n PHE 96 Cb 0.47 -2.52 -0.11 0.00 -0.94 0.00 0.00 39.48 36.37 1ufx n PHE 96 CO 0.00 0.00 0.00 -0.80 -0.05 0.00 0.00 176.76 175.91 1ufx s ASN 97 N 11.14 5.45 -0.15 4.37 -0.87 -1.26 -5.07 114.94 128.54 1ufx s ASN 97 Ca 1.04 -0.06 -0.03 0.00 -1.57 0.00 0.00 52.86 52.24 1ufx s ASN 97 Cb -0.35 -1.96 0.05 0.00 -0.02 0.00 0.00 41.25 38.97 1ufx s ASN 97 CO 0.27 0.06 0.05 -0.44 -2.57 0.00 0.00 177.10 174.47 1ufx s SER 98 N 1.08 2.33 0.43 -1.22 0.01 -1.26 -5.10 113.70 109.97 1ufx s SER 98 Ca 0.05 -0.54 0.00 0.00 1.31 0.00 0.00 55.95 56.76 1ufx s SER 98 Cb -0.14 -0.41 0.00 0.00 0.21 0.00 0.00 66.02 65.68 1ufx s SER 98 CO 0.03 -0.30 0.00 0.61 0.41 0.00 0.00 173.24 174.00 1ufx n GLY 99 N 5.17 -1.63 0.00 3.44 0.00 -1.26 -3.75 105.19 107.16 1ufx n GLY 99 Ca -0.07 -1.24 0.07 0.00 0.00 0.00 0.00 46.02 44.78 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 -1.17 0.19 -4.08 1.61 -0.04 -1.26 -4.88 135.00 125.38 1ufx n PRO 100 Ca 0.00 0.15 -0.28 0.00 -0.04 0.00 0.00 63.50 63.34 1ufx n PRO 100 Cb 0.04 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 31.96 1ufx n PRO 100 CO 0.00 0.00 0.00 0.43 -0.04 0.00 0.00 175.50 175.89 1ufx n SER 101 N -1.30 -0.05 -4.47 3.54 7.64 -1.25 -4.86 113.62 112.88 1ufx n SER 101 Ca 0.07 -1.09 -0.43 0.00 1.01 0.00 0.00 58.87 58.43 1ufx n SER 101 Cb 0.12 -2.59 -0.03 0.00 -1.01 0.00 0.00 64.21 60.70 1ufx n SER 101 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1ufx s SER 102 N -4.33 6.33 0.00 6.43 0.01 -1.26 -5.16 113.70 115.72 1ufx s SER 102 Ca 0.04 -1.31 0.00 0.00 1.31 0.00 0.00 55.95 55.99 1ufx s SER 102 Cb -0.02 -2.43 0.00 0.00 0.21 0.00 0.00 66.02 63.78 1ufx s SER 102 CO 0.92 -1.36 0.00 0.61 0.41 0.00 0.00 173.24 173.82