#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx s SER 2 N 0.00 -1.31 -0.13 1.61 0.15 -1.26 -5.04 113.70 107.72 1ufx s SER 2 Ca 0.00 0.69 -0.07 0.00 0.70 0.00 0.00 55.95 57.27 1ufx s SER 2 Cb 0.00 2.06 -0.06 0.00 -1.71 0.00 0.00 66.02 66.32 1ufx s SER 2 CO 0.00 -0.27 -0.18 -1.20 1.20 0.00 0.00 173.24 172.79 1ufx n SER 3 N 5.42 0.99 0.00 5.45 7.64 -1.26 -5.15 113.62 126.72 1ufx n SER 3 Ca 0.00 0.17 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1ufx n SER 3 Cb 0.51 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 63.30 1ufx n SER 3 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ufx n GLY 4 N 2.16 2.05 3.51 0.23 0.00 -1.26 -5.01 105.19 106.88 1ufx n GLY 4 Ca -0.26 -1.94 -0.34 0.00 0.00 0.00 0.00 46.02 43.48 1ufx n GLY 4 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1ufx s SER 5 N 0.00 4.99 -0.05 1.61 0.01 -1.26 -5.09 113.70 113.91 1ufx s SER 5 Ca 0.00 -0.10 -0.02 0.00 1.31 0.00 0.00 55.95 57.14 1ufx s SER 5 Cb 0.00 -1.83 0.03 0.00 0.21 0.00 0.00 66.02 64.43 1ufx s SER 5 CO 0.00 0.14 0.10 -0.55 0.41 0.00 0.00 173.24 173.35 1ufx s SER 6 N 0.54 -0.06 -0.15 2.44 0.15 -1.26 -5.15 113.70 110.21 1ufx s SER 6 Ca -0.01 0.21 -0.15 0.00 0.70 0.00 0.00 55.95 56.69 1ufx s SER 6 Cb -0.14 0.11 0.04 0.00 -1.71 0.00 0.00 66.02 64.33 1ufx s SER 6 CO 0.02 -0.13 0.43 -0.83 1.20 0.00 0.00 173.24 173.94 1ufx s GLY 7 N 0.99 -0.32 -0.18 9.45 0.00 -1.26 -4.68 107.32 111.31 1ufx s GLY 7 Ca -0.08 1.15 0.01 0.00 0.00 0.00 0.00 44.72 45.81 1ufx s GLY 7 CO -0.04 0.98 -0.18 -1.59 0.00 0.00 0.00 173.10 172.26 1ufx s THR 8 N 0.07 1.98 -0.27 0.90 2.01 0.26 -4.95 115.64 115.63 1ufx s THR 8 Ca -0.01 -0.94 -0.23 0.00 0.31 0.00 0.00 61.69 60.81 1ufx s THR 8 Cb -0.03 -1.83 -0.00 0.00 0.01 0.00 0.00 72.50 70.65 1ufx s THR 8 CO 0.01 0.48 0.78 -0.22 -0.69 0.00 0.00 174.62 174.98 1ufx s LEU 9 N 1.31 4.08 -0.24 4.42 1.98 -1.26 -0.33 118.68 128.63 1ufx s LEU 9 Ca 0.04 0.83 -0.01 0.00 -2.89 0.00 0.00 54.13 52.09 1ufx s LEU 9 Cb -0.14 -3.09 0.02 0.00 0.66 0.00 0.00 46.19 43.65 1ufx s LEU 9 CO -0.12 -0.54 -0.07 -0.69 -1.89 0.00 0.00 176.35 173.04 1ufx s VAL 10 N 2.84 2.81 -0.73 1.68 1.01 -0.59 -4.96 120.40 122.46 1ufx s VAL 10 Ca 0.32 -1.00 -0.23 0.00 0.00 0.00 0.00 61.98 61.07 1ufx s VAL 10 Cb -0.15 -2.41 0.07 0.00 0.00 0.00 0.00 36.38 33.89 1ufx s VAL 10 CO 0.10 0.24 1.09 -0.60 0.00 0.00 0.00 175.10 175.92 1ufx s ARG 11 N 1.32 3.22 -0.45 2.72 3.52 -1.26 -1.02 118.95 127.01 1ufx s ARG 11 Ca 0.01 -0.83 -0.18 0.00 -0.13 0.00 0.00 55.73 54.61 1ufx s ARG 11 Cb -0.16 -4.38 0.04 0.00 -1.56 0.00 0.00 34.95 28.89 1ufx s ARG 11 CO -0.05 -1.92 0.48 0.08 -0.81 0.00 0.00 175.30 173.08 1ufx s VAL 12 N 4.35 5.06 0.61 7.11 1.01 -1.17 -4.94 120.40 132.42 1ufx s VAL 12 Ca 0.28 -0.46 -0.17 0.00 0.00 0.00 0.00 61.98 61.63 1ufx s VAL 12 Cb -0.12 -4.11 -0.03 0.00 0.00 0.00 0.00 36.38 32.12 1ufx s VAL 12 CO 0.08 -0.53 1.13 -0.75 0.00 0.00 0.00 175.10 175.03 1ufx s LYS 13 N 2.19 3.03 -1.10 2.72 2.36 -1.26 -0.53 119.74 127.15 1ufx s LYS 13 Ca 0.12 1.53 -0.15 0.00 -2.55 0.00 0.00 55.97 54.92 1ufx s LYS 13 Cb -0.18 -1.97 0.17 0.00 -1.05 0.00 0.00 37.83 34.80 1ufx s LYS 13 CO 0.13 -1.09 1.28 0.15 1.55 0.00 0.00 175.35 177.36 1ufx s LYS 14 N -3.68 3.93 -0.23 4.03 1.02 -0.45 -4.74 119.74 119.61 1ufx s LYS 14 Ca 0.70 -2.39 -0.16 0.00 0.02 0.00 0.00 55.97 54.14 1ufx s LYS 14 Cb -0.23 -4.94 -0.11 0.00 -0.52 0.00 0.00 37.83 32.03 1ufx s LYS 14 CO 0.35 -1.70 -0.24 0.45 -0.92 0.00 0.00 175.35 173.28 1ufx n SER 15 N 5.57 1.93 -4.51 2.83 2.88 -1.26 -4.98 113.62 116.07 1ufx n SER 15 Ca 0.31 0.37 -0.35 0.00 -1.33 0.00 0.00 58.87 57.87 1ufx n SER 15 Cb 0.45 -0.83 0.09 0.00 -0.75 0.00 0.00 64.21 63.17 1ufx n SER 15 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ufx n ALA 16 N -4.11 -1.35 -0.02 -1.46 0.00 -1.26 -4.85 120.51 107.46 1ufx n ALA 16 Ca -0.38 -0.33 0.12 0.00 0.00 0.00 0.00 53.44 52.85 1ufx n ALA 16 Cb 0.72 -1.94 0.54 0.00 0.00 0.00 0.00 19.45 18.78 1ufx n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ufx h ALA 17 N -0.71 2.07 -2.41 0.00 0.00 -1.94 -3.44 119.26 112.82 1ufx h ALA 17 Ca -0.45 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 54.38 1ufx h ALA 17 Cb 1.32 -0.06 -0.17 0.00 0.00 0.00 0.00 17.79 18.88 1ufx h ALA 17 CO 0.42 -0.17 0.03 -0.08 0.00 0.00 0.00 179.25 179.44 1ufx s THR 18 N -5.30 0.03 0.23 0.00 -1.32 -1.26 -5.13 115.64 102.89 1ufx s THR 18 Ca -0.07 -0.23 -0.30 0.00 -1.21 0.00 0.00 61.69 59.88 1ufx s THR 18 Cb 0.19 -0.94 -0.09 0.00 -1.51 0.00 0.00 72.50 70.15 1ufx s THR 18 CO 0.73 -0.13 1.26 -0.22 -2.21 0.00 0.00 174.62 174.06 1ufx s LEU 19 N -1.75 4.44 -0.32 9.08 2.96 -1.26 -4.08 118.68 127.74 1ufx s LEU 19 Ca -0.07 2.41 -0.02 0.00 -0.22 0.00 0.00 54.13 56.23 1ufx s LEU 19 Cb -0.01 -3.62 0.11 0.00 0.50 0.00 0.00 46.19 43.18 1ufx s LEU 19 CO 0.01 -0.46 0.16 -0.83 -1.32 0.00 0.00 176.35 173.91 1ufx s GLY 20 N 0.01 0.81 -0.01 7.98 0.00 -1.26 -4.92 107.32 109.93 1ufx s GLY 20 Ca 0.53 -1.56 -0.07 0.00 0.00 0.00 0.00 44.72 43.62 1ufx s GLY 20 CO 0.41 1.94 0.15 -0.26 0.00 0.00 0.00 173.10 175.34 1ufx s ILE 21 N 1.56 0.06 -0.02 0.90 -4.36 -1.26 -2.23 121.20 115.85 1ufx s ILE 21 Ca 0.12 -0.52 0.07 0.00 -0.26 0.00 0.00 60.65 60.07 1ufx s ILE 21 Cb -0.19 -0.39 -0.02 0.00 1.25 0.00 0.00 42.46 43.11 1ufx s ILE 21 CO -0.21 -0.29 -0.25 0.00 0.24 0.00 0.00 174.94 174.44 1ufx s ALA 22 N -1.03 2.07 0.31 2.27 0.00 0.16 -4.95 121.76 120.58 1ufx s ALA 22 Ca -0.11 -1.06 0.06 0.00 0.00 0.00 0.00 51.96 50.85 1ufx s ALA 22 Cb -0.06 -0.54 -0.03 0.00 0.00 0.00 0.00 23.12 22.48 1ufx s ALA 22 CO 0.01 0.49 0.25 0.96 0.00 0.00 0.00 175.76 177.47 1ufx s ILE 23 N -0.52 0.02 0.00 0.00 -4.36 -1.26 -1.64 121.20 113.45 1ufx s ILE 23 Ca 0.08 -2.00 -0.28 0.00 -0.26 0.00 0.00 60.65 58.18 1ufx s ILE 23 Cb -0.10 -2.50 0.08 0.00 1.25 0.00 0.00 42.46 41.19 1ufx s ILE 23 CO -0.00 0.00 0.70 -1.83 0.24 0.00 0.00 174.94 174.05 1ufx s GLU 24 N -3.59 1.06 0.00 0.37 -1.05 -1.03 -4.83 118.70 109.64 1ufx s GLU 24 Ca 0.40 -0.01 0.00 0.00 -0.15 0.00 0.00 54.97 55.21 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 0.24 -0.39 0.00 0.41 0.95 0.00 0.00 175.26 176.48 1ufx n GLY 25 N 0.43 0.22 0.00 -3.83 0.00 -1.26 -2.35 105.19 98.40 1ufx n GLY 25 Ca -0.17 -2.07 0.00 0.00 0.00 0.00 0.00 46.02 43.78 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 4.02 0.33 -0.02 0.00 0.45 -2.06 105.19 107.92 1ufx n GLY 26 Ca 0.00 -1.55 -0.03 0.00 0.00 0.00 0.00 46.02 44.43 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 -1.54 -0.24 -0.34 4.61 0.00 0.39 0.17 120.51 123.57 1ufx n ALA 27 Ca 0.00 0.80 0.19 0.00 0.00 0.00 0.00 53.44 54.43 1ufx n ALA 27 Cb 0.00 -0.30 0.40 0.00 0.00 0.00 0.00 19.45 19.55 1ufx n ALA 27 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.50 176.53 1ufx h ASN 28 N 0.00 0.59 -3.47 0.00 -1.24 -1.85 -3.40 115.58 106.20 1ufx h ASN 28 Ca 0.24 0.15 -0.51 0.00 0.71 0.00 0.00 56.30 56.90 1ufx h ASN 28 Cb 0.46 0.07 -0.00 0.00 0.73 0.00 0.00 38.32 39.57 1ufx h ASN 28 CO -0.83 0.03 -0.01 0.42 -1.29 0.00 0.00 177.43 175.76 1ufx s THR 29 N -5.76 4.89 0.33 -3.57 -4.23 0.46 -4.95 115.64 102.82 1ufx s THR 29 Ca -0.11 0.38 0.17 0.00 -1.18 0.00 0.00 61.69 60.96 1ufx s THR 29 Cb 0.28 -3.72 0.33 0.00 1.34 0.00 0.00 72.50 70.72 1ufx s THR 29 CO 0.79 -0.40 1.44 -1.14 -0.54 0.00 0.00 174.62 174.77 1ufx n ARG 30 N -1.06 -0.06 -2.64 3.99 0.63 -1.26 -3.97 116.66 112.30 1ufx n ARG 30 Ca 0.01 1.27 -0.43 0.00 -0.92 0.00 0.00 57.85 57.78 1ufx n ARG 30 Cb 0.54 -2.25 -0.02 0.00 0.45 0.00 0.00 32.46 31.18 1ufx n ARG 30 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 1ufx s GLN 31 N -5.44 4.07 0.01 -0.14 2.00 -1.26 -4.94 119.66 113.96 1ufx s GLN 31 Ca -0.09 1.08 -0.23 0.00 -2.00 0.00 0.00 55.36 54.12 1ufx s GLN 31 Cb 0.31 -3.74 -0.17 0.00 0.80 0.00 0.00 33.01 30.20 1ufx s GLN 31 CO 0.71 -0.90 1.30 -1.00 -0.50 0.00 0.00 175.29 174.90 1ufx h PRO 32 N 8.09 0.17 -6.05 1.67 0.13 -1.75 0.13 132.00 134.40 1ufx h PRO 32 Ca -0.20 -0.09 -0.58 0.00 -0.87 0.00 0.00 66.00 64.26 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 0.61 -0.51 -0.51 -0.23 0.00 0.00 178.00 178.40 1ufx s LEU 33 N -9.17 4.19 0.28 1.56 2.01 -1.26 -3.05 118.68 113.24 1ufx s LEU 33 Ca -0.15 0.12 -0.29 0.00 0.01 0.00 0.00 54.13 53.82 1ufx s LEU 33 Cb 0.03 -2.79 -0.10 0.00 0.01 0.00 0.00 46.19 43.35 1ufx s LEU 33 CO 0.71 0.10 1.25 -2.16 1.01 0.00 0.00 176.35 177.26 1ufx s PRO 34 N -2.93 4.45 -0.13 1.29 0.04 -1.25 -4.46 135.00 132.01 1ufx s PRO 34 Ca 0.33 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.44 1ufx s PRO 34 Cb -0.12 -3.14 -0.01 0.00 0.04 0.00 0.00 34.50 31.28 1ufx s PRO 34 CO 0.27 -0.09 -0.15 0.50 0.04 0.00 0.00 177.00 177.57 1ufx s ARG 35 N -1.27 3.30 -0.29 4.56 3.52 -0.99 -1.04 118.95 126.75 1ufx s ARG 35 Ca 0.50 -0.73 -0.28 0.00 -0.13 0.00 0.00 55.73 55.08 1ufx s ARG 35 Cb -0.37 -2.57 -0.03 0.00 -1.56 0.00 0.00 34.95 30.43 1ufx s ARG 35 CO 0.46 0.19 1.91 0.42 -0.81 0.00 0.00 175.30 177.46 1ufx s ILE 36 N 0.39 3.36 -0.11 4.11 1.01 0.18 -2.46 121.20 127.67 1ufx s ILE 36 Ca -0.12 0.36 0.11 0.00 0.00 0.00 0.00 60.65 61.00 1ufx s ILE 36 Cb -0.16 -3.47 -0.24 0.00 0.01 0.00 0.00 42.46 38.60 1ufx s ILE 36 CO 0.06 -0.30 0.42 1.33 0.00 0.00 0.00 174.94 176.45 1ufx n VAL 37 N 7.48 1.57 -3.75 2.92 0.24 -0.65 0.48 118.33 126.62 1ufx n VAL 37 Ca 0.25 -0.78 -0.13 0.00 -2.04 0.00 0.00 64.34 61.63 1ufx n VAL 37 Cb 0.46 -0.99 -0.11 0.00 -1.47 0.00 0.00 33.84 31.73 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 -2.56 -0.00 -0.32 3.34 2.01 -1.20 -4.77 115.64 112.14 1ufx s THR 38 Ca -0.10 0.01 -0.00 0.00 0.31 0.00 0.00 61.69 61.91 1ufx s THR 38 Cb 0.07 -0.50 0.07 0.00 0.01 0.00 0.00 72.50 72.16 1ufx s THR 38 CO 0.81 0.00 0.02 -0.63 -0.69 0.00 0.00 174.62 174.13 1ufx s ILE 39 N 0.30 2.76 0.86 1.82 1.01 -1.26 -0.67 121.20 126.02 1ufx s ILE 39 Ca -0.01 -1.70 -0.13 0.00 0.00 0.00 0.00 60.65 58.81 1ufx s ILE 39 Cb -0.03 -2.71 0.05 0.00 0.01 0.00 0.00 42.46 39.77 1ufx s ILE 39 CO -0.01 -0.26 0.76 0.00 0.00 0.00 0.00 174.94 175.43 1ufx n GLN 40 N 4.52 -0.05 0.11 2.79 6.02 -0.95 -4.94 117.38 124.88 1ufx n GLN 40 Ca -0.09 0.05 -0.06 0.00 -0.01 0.00 0.00 57.00 56.89 1ufx n GLN 40 Cb 0.43 -2.08 -0.03 0.00 1.02 0.00 0.00 30.24 29.57 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 -1.16 -0.36 -2.21 -1.09 9.65 -1.99 -3.33 114.38 113.90 1ufx h ARG 41 Ca -0.45 0.02 -0.13 0.00 -1.10 0.00 0.00 59.98 58.33 1ufx h ARG 41 Cb 1.30 0.08 -0.05 0.00 -1.39 0.00 0.00 29.97 29.91 1ufx h ARG 41 CO 0.40 -0.22 -0.16 0.41 2.80 0.00 0.00 179.97 183.20 1ufx n GLY 42 N 0.82 2.48 3.14 2.80 0.00 -1.26 -4.53 105.19 108.64 1ufx n GLY 42 Ca -0.05 -0.82 -0.25 0.00 0.00 0.00 0.00 46.02 44.90 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 2.21 0.84 0.39 -0.02 0.00 -1.25 -4.39 107.32 105.09 1ufx s GLY 43 Ca 0.46 -0.69 0.23 0.00 0.00 0.00 0.00 44.72 44.71 1ufx s GLY 43 CO 0.00 -0.50 1.61 1.48 0.00 0.00 0.00 173.10 175.69 1ufx h SER 44 N 5.92 0.33 -0.89 1.64 4.64 -1.86 1.18 113.55 124.52 1ufx h SER 44 Ca -0.35 0.21 0.00 0.00 -0.47 0.00 0.00 61.79 61.18 1ufx h SER 44 Cb 1.16 0.20 -0.04 0.00 -0.31 0.00 0.00 62.40 63.41 1ufx h SER 44 CO 0.48 -0.30 0.57 0.00 -0.87 0.00 0.00 176.83 176.70 1ufx h ALA 45 N 1.84 1.13 0.58 5.18 0.00 -1.86 -3.10 119.26 123.02 1ufx h ALA 45 Ca 0.83 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.64 1ufx h ALA 45 Cb 2.27 -0.36 -0.01 0.00 0.00 0.00 0.00 17.79 19.69 1ufx h ALA 45 CO -0.63 0.56 -0.44 1.25 0.00 0.00 0.00 179.25 179.98 1ufx h HIS 46 N 1.21 -1.20 -0.90 0.00 6.17 0.12 -2.49 115.15 118.06 1ufx h HIS 46 Ca 0.32 -0.00 0.32 0.00 0.71 0.00 0.00 60.37 61.72 1ufx h HIS 46 Cb -0.10 0.45 -0.17 0.00 2.52 0.00 0.00 27.41 30.11 1ufx h HIS 46 CO -0.01 -0.62 0.28 0.09 0.71 0.00 0.00 177.93 178.38 1ufx n ASN 47 N -5.16 0.13 -4.41 3.26 3.02 -1.15 -2.95 115.26 108.00 1ufx n ASN 47 Ca -0.12 1.51 -0.45 0.00 -0.03 0.00 0.00 54.58 55.50 1ufx n ASN 47 Cb 0.43 -0.65 -0.03 0.00 -0.61 0.00 0.00 39.78 38.91 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ufx h GLY 49 N 9.69 0.00 -0.99 0.00 0.00 -1.71 -2.85 103.07 107.22 1ufx h GLY 49 Ca 0.04 0.00 0.43 0.00 0.00 0.00 0.00 47.33 47.80 1ufx h GLY 49 CO 1.02 0.00 1.06 -1.61 0.00 0.00 0.00 176.54 177.00 1ufx h GLN 50 N 0.00 0.02 -7.28 4.80 4.15 -1.89 -3.39 115.11 111.52 1ufx h GLN 50 Ca 0.00 -0.00 -0.45 0.00 0.77 0.00 0.00 58.65 58.96 1ufx h GLN 50 Cb 0.02 -0.00 0.08 0.00 0.21 0.00 0.00 27.48 27.79 1ufx h GLN 50 CO 0.00 0.01 0.20 -0.51 -1.93 0.00 0.00 178.83 176.60 1ufx s LEU 51 N -8.27 2.87 0.07 -2.39 1.43 -1.08 -5.12 118.68 106.20 1ufx s LEU 51 Ca -0.05 0.30 -0.09 0.00 -1.03 0.00 0.00 54.13 53.26 1ufx s LEU 51 Cb 0.25 -2.90 0.00 0.00 0.03 0.00 0.00 46.19 43.57 1ufx s LEU 51 CO 0.84 -1.67 0.20 -0.54 0.23 0.00 0.00 176.35 175.41 1ufx s LYS 52 N -5.24 0.78 -0.63 1.70 -0.14 -1.26 -5.10 119.74 109.85 1ufx s LYS 52 Ca 0.62 -0.80 -0.27 0.00 -1.36 0.00 0.00 55.97 54.16 1ufx s LYS 52 Cb -0.10 0.32 0.01 0.00 -1.68 0.00 0.00 37.83 36.39 1ufx s LYS 52 CO 0.45 -0.24 1.47 0.08 -0.76 0.00 0.00 175.35 176.35 1ufx s VAL 53 N -3.26 3.66 0.00 3.17 1.01 -1.26 -3.06 120.40 120.67 1ufx s VAL 53 Ca 0.00 0.47 0.00 0.00 0.00 0.00 0.00 61.98 62.45 1ufx s VAL 53 Cb 0.02 -4.49 0.00 0.00 0.00 0.00 0.00 36.38 31.91 1ufx s VAL 53 CO -0.08 -1.35 0.00 0.61 0.00 0.00 0.00 175.10 174.29 1ufx n GLY 54 N 5.40 -0.61 3.53 4.51 0.00 0.18 -4.95 105.19 113.26 1ufx n GLY 54 Ca 0.11 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.33 0.72 -0.23 1.61 3.76 -1.17 -4.53 115.29 115.12 1ufx s HIS 55 Ca 0.00 0.71 -0.03 0.00 -0.15 0.00 0.00 55.06 55.59 1ufx s HIS 55 Cb 0.00 -3.24 0.07 0.00 1.11 0.00 0.00 32.58 30.52 1ufx s HIS 55 CO 0.00 -3.93 0.06 0.08 -0.85 0.00 0.00 174.74 170.10 1ufx s VAL 56 N -2.76 0.48 -0.38 -0.90 1.01 -1.26 0.47 120.40 117.05 1ufx s VAL 56 Ca 0.69 -0.72 -0.29 0.00 0.00 0.00 0.00 61.98 61.67 1ufx s VAL 56 Cb -0.15 -1.12 -0.00 0.00 0.00 0.00 0.00 36.38 35.12 1ufx s VAL 56 CO 0.58 -0.37 1.57 -0.63 0.00 0.00 0.00 175.10 176.26 1ufx s ILE 57 N 1.86 3.72 -0.13 2.22 1.01 -0.21 -3.47 121.20 126.21 1ufx s ILE 57 Ca 0.02 0.73 0.18 0.00 0.00 0.00 0.00 60.65 61.59 1ufx s ILE 57 Cb -0.17 -3.98 -0.23 0.00 0.01 0.00 0.00 42.46 38.09 1ufx s ILE 57 CO -0.15 -0.63 0.47 0.18 0.00 0.00 0.00 174.94 174.81 1ufx n LEU 58 N 9.46 0.35 -3.81 2.97 4.77 0.74 -3.83 117.00 127.65 1ufx n LEU 58 Ca 0.19 0.16 -0.12 0.00 -0.03 0.00 0.00 56.01 56.21 1ufx n LEU 58 Cb 0.48 0.22 -0.09 0.00 -2.33 0.00 0.00 43.42 41.69 1ufx n LEU 58 CO 0.70 0.25 -0.05 -0.70 -1.33 0.00 0.00 177.39 176.25 1ufx s GLU 59 N -2.89 0.63 -0.15 3.23 2.12 -1.24 -0.29 118.70 120.11 1ufx s GLU 59 Ca -0.07 -0.36 -0.04 0.00 0.36 0.00 0.00 54.97 54.87 1ufx s GLU 59 Cb 0.09 0.27 0.07 0.00 0.26 0.00 0.00 34.13 34.82 1ufx s GLU 59 CO 0.84 -0.17 0.22 0.08 -0.54 0.00 0.00 175.26 175.68 1ufx s VAL 60 N -1.67 -0.33 -1.54 3.70 1.01 0.97 -1.56 120.40 120.98 1ufx s VAL 60 Ca -0.12 0.15 -0.02 0.00 0.00 0.00 0.00 61.98 61.99 1ufx s VAL 60 Cb -0.05 -0.49 0.01 0.00 0.00 0.00 0.00 36.38 35.85 1ufx s VAL 60 CO 0.01 -0.00 0.20 0.59 0.00 0.00 0.00 175.10 175.90 1ufx n ASN 61 N 5.33 -5.39 0.00 3.32 4.13 -1.13 -1.14 115.26 120.38 1ufx n ASN 61 Ca -0.05 -0.07 0.00 0.00 1.68 0.00 0.00 54.58 56.14 1ufx n ASN 61 Cb 0.50 -4.46 0.00 0.00 -1.54 0.00 0.00 39.78 34.27 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 -1.12 2.89 3.64 7.41 0.00 -1.26 -5.01 105.19 111.74 1ufx n GLY 62 Ca -0.17 -0.11 -0.43 0.00 0.00 0.00 0.00 46.02 45.30 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 3.99 0.40 0.99 1.02 -0.29 -5.01 118.68 119.77 1ufx s LEU 63 Ca 0.00 1.32 -0.23 0.00 0.02 0.00 0.00 54.13 55.23 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 -0.92 1.00 0.28 0.02 0.00 0.00 176.35 176.74 1ufx s THR 64 N 3.89 3.97 -2.83 5.49 -1.32 -1.26 -0.02 115.64 123.57 1ufx s THR 64 Ca 0.52 1.45 0.25 0.00 -1.21 0.00 0.00 61.69 62.70 1ufx s THR 64 Cb -0.17 -3.72 0.30 0.00 -1.51 0.00 0.00 72.50 67.41 1ufx s THR 64 CO 0.18 -0.05 1.41 0.18 -2.21 0.00 0.00 174.62 174.12 1ufx n LEU 65 N -0.14 2.58 -4.71 9.08 4.77 0.60 -4.90 117.00 124.29 1ufx n LEU 65 Ca 0.05 -0.88 -0.43 0.00 -0.03 0.00 0.00 56.01 54.72 1ufx n LEU 65 Cb 0.51 -0.01 -0.03 0.00 -2.33 0.00 0.00 43.42 41.55 1ufx n LEU 65 CO 0.43 0.44 1.35 0.54 -1.33 0.00 0.00 177.39 178.81 1ufx n ARG 66 N 1.01 2.65 -0.13 3.23 3.00 -1.26 -0.92 116.66 124.24 1ufx n ARG 66 Ca 0.16 0.96 0.00 0.00 -0.01 0.00 0.00 57.85 58.95 1ufx n ARG 66 Cb 0.53 -2.79 0.00 0.00 0.00 0.00 0.00 32.46 30.20 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 2.33 3.95 -0.13 0.00 -1.26 -5.01 105.19 108.94 1ufx n GLY 67 Ca 0.16 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.14 2.88 0.13 1.61 -0.14 -0.10 -4.60 119.74 119.38 1ufx s LYS 68 Ca 0.00 -0.50 0.04 0.00 -1.36 0.00 0.00 55.97 54.16 1ufx s LYS 68 Cb 0.00 -2.49 -0.04 0.00 -1.68 0.00 0.00 37.83 33.62 1ufx s LYS 68 CO 0.00 -0.48 0.13 -1.21 -0.76 0.00 0.00 175.35 173.03 1ufx s GLU 69 N -4.69 2.93 0.29 1.68 2.02 -1.26 -0.46 118.70 119.20 1ufx s GLU 69 Ca 0.52 -0.79 -0.01 0.00 0.02 0.00 0.00 54.97 54.71 1ufx s GLU 69 Cb -0.10 -2.69 0.66 0.00 0.10 0.00 0.00 34.13 32.09 1ufx s GLU 69 CO 0.39 0.51 1.61 1.25 0.02 0.00 0.00 175.26 179.04 1ufx h HIS 70 N 2.69 0.04 -0.94 1.61 -0.00 -1.74 0.72 115.15 117.54 1ufx h HIS 70 Ca -0.47 0.06 0.01 0.00 -0.00 0.00 0.00 60.37 59.97 1ufx h HIS 70 Cb 1.19 0.13 -0.05 0.00 -0.00 0.00 0.00 27.41 28.68 1ufx h HIS 70 CO 0.59 -0.33 0.61 0.07 -0.00 0.00 0.00 177.93 178.87 1ufx h ARG 71 N 0.08 1.24 -0.32 5.26 -0.00 -1.95 -1.55 114.38 117.13 1ufx h ARG 71 Ca 0.54 -0.08 -0.11 0.00 -0.00 0.00 0.00 59.98 60.33 1ufx h ARG 71 Cb 1.06 -0.28 -0.01 0.00 -0.00 0.00 0.00 29.97 30.74 1ufx h ARG 71 CO -0.79 0.83 -0.24 1.49 -0.00 0.00 0.00 179.97 181.26 1ufx h GLU 72 N 1.27 0.63 -0.12 0.08 4.57 -0.05 -3.14 114.58 117.83 1ufx h GLU 72 Ca 0.34 -0.25 -0.01 0.00 -1.18 0.00 0.00 59.36 58.26 1ufx h GLU 72 Cb -0.13 -0.03 -0.00 0.00 -0.16 0.00 0.00 28.75 28.42 1ufx h GLU 72 CO -0.07 0.82 0.02 0.00 -1.18 0.00 0.00 179.01 178.59 1ufx h ALA 73 N 1.19 0.16 -1.10 2.92 0.00 -0.28 -2.52 119.26 119.62 1ufx h ALA 73 Ca 0.08 -0.15 0.31 0.00 0.00 0.00 0.00 54.91 55.15 1ufx h ALA 73 Cb 0.70 -0.04 -0.11 0.00 0.00 0.00 0.00 17.79 18.34 1ufx h ALA 73 CO 0.05 -0.19 0.70 0.00 0.00 0.00 0.00 179.25 179.81 1ufx h ALA 74 N 0.80 2.32 -0.03 0.00 0.00 -1.25 0.10 119.26 121.20 1ufx h ALA 74 Ca 0.04 0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.96 1ufx h ALA 74 Cb 0.29 0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.16 1ufx h ALA 74 CO 0.00 -0.79 -0.28 -0.09 0.00 0.00 0.00 179.25 178.09 1ufx h ARG 75 N 0.32 0.24 -0.39 0.00 2.43 -1.53 -2.76 114.38 112.69 1ufx h ARG 75 Ca 0.66 -0.22 0.06 0.00 -0.81 0.00 0.00 59.98 59.67 1ufx h ARG 75 Cb 1.77 0.05 -0.05 0.00 -0.42 0.00 0.00 29.97 31.32 1ufx h ARG 75 CO -0.36 0.90 0.07 0.82 -1.51 0.00 0.00 179.97 179.90 1ufx h ILE 76 N -0.35 0.80 0.03 1.20 2.04 -0.45 -0.66 117.51 120.11 1ufx h ILE 76 Ca -0.03 -0.07 -0.00 0.00 1.00 0.00 0.00 64.86 65.76 1ufx h ILE 76 Cb 0.98 0.58 0.00 0.00 -0.74 0.00 0.00 36.82 37.64 1ufx h ILE 76 CO 0.06 0.04 -0.01 0.40 0.00 0.00 0.00 178.15 178.63 1ufx h ILE 77 N 0.20 0.98 -0.59 -0.67 2.04 -1.13 -2.79 117.51 115.55 1ufx h ILE 77 Ca 0.19 -0.01 0.09 0.00 1.00 0.00 0.00 64.86 66.12 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 -0.25 0.00 0.23 0.00 0.00 0.00 0.00 178.15 178.13 1ufx h ALA 78 N 0.93 0.76 -0.35 1.87 0.00 -1.16 0.35 119.26 121.67 1ufx h ALA 78 Ca -0.00 0.08 0.10 0.00 0.00 0.00 0.00 54.91 55.08 1ufx h ALA 78 Cb 0.03 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1ufx h ALA 78 CO 0.01 -0.18 0.27 0.93 0.00 0.00 0.00 179.25 180.28 1ufx h GLU 79 N 0.42 0.00 0.00 0.00 5.08 -0.87 0.34 114.58 119.54 1ufx h GLU 79 Ca 0.29 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.65 1ufx h GLU 79 Cb 0.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.59 1ufx h GLU 79 CO -0.29 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 177.72 1ufx h ALA 80 N 1.78 1.00 0.09 3.43 0.00 -0.67 -2.74 119.26 122.15 1ufx h ALA 80 Ca 0.17 0.00 -0.34 0.00 0.00 0.00 0.00 54.91 54.74 1ufx h ALA 80 Cb 0.71 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 18.48 1ufx h ALA 80 CO -0.00 0.00 -1.84 0.34 0.00 0.00 0.00 179.25 177.75 1ufx n PHE 81 N -2.83 1.17 0.33 0.00 7.35 0.11 -4.51 117.46 119.08 1ufx n PHE 81 Ca 0.02 0.30 -0.13 0.00 -0.76 0.00 0.00 57.45 56.88 1ufx n PHE 81 Cb 0.33 -1.15 -0.06 0.00 0.35 0.00 0.00 39.48 38.96 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 -0.20 -0.81 -5.59 -4.13 1.57 -1.38 -3.44 116.57 102.59 1ufx h LYS 82 Ca -0.41 0.06 -0.61 0.00 -1.87 0.00 0.00 60.65 57.82 1ufx h LYS 82 Cb 1.85 0.18 0.12 0.00 0.08 0.00 0.00 32.23 34.47 1ufx h LYS 82 CO 0.01 -0.54 -0.65 -2.37 -0.57 0.00 0.00 179.45 175.33 1ufx n THR 83 N -4.42 1.35 -1.27 -0.16 5.66 -1.04 -4.85 114.28 109.54 1ufx n THR 83 Ca -0.10 -0.47 -0.16 0.00 -3.05 0.00 0.00 64.05 60.27 1ufx n THR 83 Cb 0.33 0.00 0.20 0.00 -1.55 0.00 0.00 70.33 69.31 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 1.06 2.29 -0.02 1.09 4.01 -1.26 -4.54 118.16 120.80 1ufx n LYS 84 Ca 0.14 -3.07 -0.16 0.00 -0.51 0.00 0.00 58.31 54.72 1ufx n LYS 84 Cb 0.29 -2.08 -0.12 0.00 -0.51 0.00 0.00 35.03 32.62 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 -1.11 0.00 0.00 177.40 176.51 1ufx h ASP 85 N 1.18 0.29 -4.60 4.39 1.82 -1.94 -3.46 116.42 114.10 1ufx h ASP 85 Ca 0.48 -0.80 -0.35 0.00 -0.39 0.00 0.00 57.03 55.97 1ufx h ASP 85 Cb 2.46 -0.09 -0.21 0.00 0.68 0.00 0.00 39.33 42.17 1ufx h ASP 85 CO 0.86 1.05 -0.76 0.00 -1.61 0.00 0.00 179.24 178.78 1ufx s ARG 86 N -3.05 0.70 -0.15 0.28 1.70 -1.26 -5.03 118.95 112.14 1ufx s ARG 86 Ca -0.15 -0.88 0.02 0.00 -0.47 0.00 0.00 55.73 54.25 1ufx s ARG 86 Cb 0.01 -0.60 0.26 0.00 -0.57 0.00 0.00 34.95 34.06 1ufx s ARG 86 CO 0.76 0.12 1.27 -0.40 -1.08 0.00 0.00 175.30 175.98 1ufx n ASP 87 N 1.34 3.19 -3.51 -2.89 5.75 -1.26 -4.86 116.55 114.30 1ufx n ASP 87 Ca -0.22 -2.55 -0.08 0.00 -0.01 0.00 0.00 54.79 51.93 1ufx n ASP 87 Cb 0.54 -0.62 -0.00 0.00 -1.03 0.00 0.00 41.12 40.01 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 -1.32 -0.07 -0.17 2.11 -0.85 -1.26 -1.34 117.35 114.45 1ufx s TYR 88 Ca 0.21 -0.46 -0.02 0.00 -0.52 0.00 0.00 57.07 56.28 1ufx s TYR 88 Cb 0.18 0.76 0.05 0.00 0.38 0.00 0.00 41.96 43.32 1ufx s TYR 88 CO 0.04 -1.35 0.01 0.42 -1.52 0.00 0.00 175.55 173.15 1ufx s ILE 89 N -3.31 0.61 0.12 -3.49 1.01 0.31 -4.90 121.20 111.55 1ufx s ILE 89 Ca 0.13 -0.46 -0.31 0.00 0.00 0.00 0.00 60.65 60.01 1ufx s ILE 89 Cb -0.06 -0.99 -0.09 0.00 0.01 0.00 0.00 42.46 41.33 1ufx s ILE 89 CO 0.09 -0.07 1.60 -0.62 0.00 0.00 0.00 174.94 175.94 1ufx s ASP 90 N 1.83 6.60 -0.30 3.58 2.15 -1.26 -3.04 116.67 126.23 1ufx s ASP 90 Ca 0.00 2.54 0.02 0.00 0.43 0.00 0.00 52.55 55.55 1ufx s ASP 90 Cb -0.16 -2.58 0.09 0.00 -0.30 0.00 0.00 42.92 39.97 1ufx s ASP 90 CO -0.07 -0.84 0.02 -0.36 -0.17 0.00 0.00 175.17 173.74 1ufx s PHE 91 N 1.82 3.00 -0.52 -5.34 0.08 -0.18 -2.83 117.98 114.00 1ufx s PHE 91 Ca 0.72 -2.40 -0.26 0.00 0.12 0.00 0.00 56.93 55.10 1ufx s PHE 91 Cb -0.42 -2.28 0.03 0.00 -0.57 0.00 0.00 43.02 39.79 1ufx s PHE 91 CO 0.32 -0.89 1.02 -1.17 -0.10 0.00 0.00 175.22 174.40 1ufx s LEU 92 N 1.17 3.86 0.13 -0.37 2.96 -0.60 -1.54 118.68 124.29 1ufx s LEU 92 Ca 0.05 -0.01 0.10 0.00 -0.22 0.00 0.00 54.13 54.04 1ufx s LEU 92 Cb -0.19 -3.10 -0.04 0.00 0.50 0.00 0.00 46.19 43.36 1ufx s LEU 92 CO -0.11 -1.24 -0.21 0.68 -1.32 0.00 0.00 176.35 174.15 1ufx s VAL 93 N 4.21 2.63 -0.25 1.68 -7.23 0.55 -0.19 120.40 121.80 1ufx s VAL 93 Ca 0.37 -1.63 -0.02 0.00 -1.81 0.00 0.00 61.98 58.89 1ufx s VAL 93 Cb -0.10 -2.20 0.08 0.00 0.56 0.00 0.00 36.38 34.72 1ufx s VAL 93 CO 0.24 0.07 0.08 0.28 -0.31 0.00 0.00 175.10 175.46 1ufx s THR 94 N -1.18 0.50 -1.05 5.32 -1.32 -1.23 0.89 115.64 117.57 1ufx s THR 94 Ca 0.17 -0.86 -0.27 0.00 -1.21 0.00 0.00 61.69 59.52 1ufx s THR 94 Cb -0.10 -1.22 -0.21 0.00 -1.51 0.00 0.00 72.50 69.46 1ufx s THR 94 CO 0.09 -0.47 2.14 -1.61 -2.21 0.00 0.00 174.62 172.56 1ufx s GLU 95 N 1.84 1.25 -0.60 7.08 2.02 -1.26 -4.58 118.70 124.44 1ufx s GLU 95 Ca 0.05 -0.35 -0.26 0.00 0.02 0.00 0.00 54.97 54.43 1ufx s GLU 95 Cb -0.17 -4.97 -0.08 0.00 0.10 0.00 0.00 34.13 29.02 1ufx s GLU 95 CO -0.20 -5.37 2.31 -0.06 0.02 0.00 0.00 175.26 171.97 1ufx s PHE 96 N 16.68 1.20 -0.54 1.61 0.08 -1.26 -4.89 117.98 130.85 1ufx s PHE 96 Ca 0.82 1.52 -0.04 0.00 0.12 0.00 0.00 56.93 59.35 1ufx s PHE 96 Cb -0.06 -3.64 0.14 0.00 -0.57 0.00 0.00 43.02 38.90 1ufx s PHE 96 CO 0.17 -2.22 0.36 0.54 -0.10 0.00 0.00 175.22 173.97 1ufx s ASN 97 N 11.12 5.38 0.20 1.36 2.20 -1.26 -5.08 114.94 128.86 1ufx s ASN 97 Ca 0.91 -2.45 -0.30 0.00 -0.94 0.00 0.00 52.86 50.08 1ufx s ASN 97 Cb -0.15 -1.88 -0.08 0.00 -2.00 0.00 0.00 41.25 37.14 1ufx s ASN 97 CO 0.19 -0.48 1.18 -0.94 -2.94 0.00 0.00 177.10 174.11 1ufx s SER 98 N 1.40 7.12 -0.21 3.54 1.04 -1.26 -4.99 113.70 120.35 1ufx s SER 98 Ca 0.13 2.23 -0.29 0.00 0.48 0.00 0.00 55.95 58.49 1ufx s SER 98 Cb -0.21 -2.61 0.01 0.00 0.10 0.00 0.00 66.02 63.30 1ufx s SER 98 CO -0.04 -0.33 1.05 -0.83 0.98 0.00 0.00 173.24 174.07 1ufx s GLY 99 N -0.02 1.79 -0.41 7.32 0.00 -1.26 -4.98 107.32 109.75 1ufx s GLY 99 Ca 0.51 0.23 -0.28 0.00 0.00 0.00 0.00 44.72 45.18 1ufx s GLY 99 CO 0.37 2.17 1.75 2.56 0.00 0.00 0.00 173.10 179.95 1ufx s PRO 100 N 3.05 3.20 -0.82 2.90 0.04 -1.26 -4.94 135.00 137.17 1ufx s PRO 100 Ca 0.45 1.14 -0.04 0.00 0.04 0.00 0.00 61.00 62.60 1ufx s PRO 100 Cb -0.16 -4.21 0.20 0.00 0.04 0.00 0.00 34.50 30.37 1ufx s PRO 100 CO 0.08 -2.02 0.69 -1.12 0.04 0.00 0.00 177.00 174.67 1ufx s SER 101 N 6.21 5.90 -0.30 6.66 0.01 -1.26 -4.96 113.70 125.96 1ufx s SER 101 Ca 0.73 -3.34 -0.03 0.00 1.31 0.00 0.00 55.95 54.62 1ufx s SER 101 Cb -0.18 -1.94 0.19 0.00 0.21 0.00 0.00 66.02 64.30 1ufx s SER 101 CO 0.30 -0.29 0.72 -0.94 0.41 0.00 0.00 173.24 173.44 1ufx s SER 102 N 0.43 -1.17 0.00 2.44 1.04 -1.26 -5.35 113.70 109.83 1ufx s SER 102 Ca 0.23 0.63 0.00 0.00 0.48 0.00 0.00 55.95 57.29 1ufx s SER 102 Cb -0.12 1.94 0.00 0.00 0.10 0.00 0.00 66.02 67.94 1ufx s SER 102 CO -0.09 -0.22 0.00 0.61 0.98 0.00 0.00 173.24 174.52