#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx n SER 2 N 0.00 2.90 -3.74 1.61 2.88 -1.26 -5.06 113.62 110.95 1ufx n SER 2 Ca 0.00 -2.80 -0.13 0.00 -1.33 0.00 0.00 58.87 54.60 1ufx n SER 2 Cb 0.00 -0.44 -0.08 0.00 -0.75 0.00 0.00 64.21 62.94 1ufx n SER 2 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1ufx s SER 3 N -3.64 -0.21 -0.87 -3.46 1.04 -1.26 -4.95 113.70 100.37 1ufx s SER 3 Ca 0.37 0.05 -0.01 0.00 0.48 0.00 0.00 55.95 56.84 1ufx s SER 3 Cb 0.37 0.34 0.00 0.00 0.10 0.00 0.00 66.02 66.83 1ufx s SER 3 CO -0.02 -0.51 0.73 0.61 0.98 0.00 0.00 173.24 175.03 1ufx n GLY 4 N 1.05 -0.13 3.36 7.32 0.00 -1.26 -5.04 105.19 110.50 1ufx n GLY 4 Ca -0.21 -0.06 -0.15 0.00 0.00 0.00 0.00 46.02 45.60 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 -3.87 -0.40 -0.21 1.61 1.04 -1.26 -5.14 113.70 105.46 1ufx s SER 5 Ca 0.05 0.47 -0.04 0.00 0.48 0.00 0.00 55.95 56.91 1ufx s SER 5 Cb -0.02 0.53 0.07 0.00 0.10 0.00 0.00 66.02 66.70 1ufx s SER 5 CO 0.52 -0.44 0.09 -0.44 0.98 0.00 0.00 173.24 173.95 1ufx s SER 6 N -0.95 2.76 0.00 7.02 0.01 -1.26 -5.11 113.70 116.17 1ufx s SER 6 Ca -0.10 -0.84 0.00 0.00 1.31 0.00 0.00 55.95 56.32 1ufx s SER 6 Cb -0.03 -0.33 0.00 0.00 0.21 0.00 0.00 66.02 65.87 1ufx s SER 6 CO 0.05 -0.37 0.00 0.61 0.41 0.00 0.00 173.24 173.94 1ufx n GLY 7 N 5.23 1.31 3.21 3.44 0.00 -1.26 -4.64 105.19 112.49 1ufx n GLY 7 Ca -0.07 0.25 -0.37 0.00 0.00 0.00 0.00 46.02 45.83 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 -0.27 3.50 0.06 2.61 2.01 0.90 -4.91 115.64 119.54 1ufx s THR 8 Ca 0.00 -1.43 -0.30 0.00 0.31 0.00 0.00 61.69 60.27 1ufx s THR 8 Cb 0.00 -3.10 -0.09 0.00 0.01 0.00 0.00 72.50 69.32 1ufx s THR 8 CO 0.00 -0.30 1.89 -0.22 -0.69 0.00 0.00 174.62 175.30 1ufx s LEU 9 N 1.31 4.41 -0.35 4.42 1.98 -1.26 -3.22 118.68 125.98 1ufx s LEU 9 Ca -0.00 2.66 -0.03 0.00 -2.89 0.00 0.00 54.13 53.87 1ufx s LEU 9 Cb -0.21 -3.54 0.07 0.00 0.66 0.00 0.00 46.19 43.17 1ufx s LEU 9 CO 0.00 -1.02 0.09 -0.69 -1.89 0.00 0.00 176.35 172.84 1ufx s VAL 10 N 3.86 3.23 -0.54 1.68 1.01 0.50 -4.92 120.40 125.22 1ufx s VAL 10 Ca 0.85 -1.60 -0.26 0.00 0.00 0.00 0.00 61.98 60.96 1ufx s VAL 10 Cb -0.43 -2.99 0.03 0.00 0.00 0.00 0.00 36.38 32.99 1ufx s VAL 10 CO 0.39 -0.34 1.05 -0.60 0.00 0.00 0.00 175.10 175.60 1ufx s ARG 11 N 1.23 3.47 -0.55 2.72 3.52 -1.26 -0.33 118.95 127.75 1ufx s ARG 11 Ca 0.01 0.08 -0.15 0.00 -0.13 0.00 0.00 55.73 55.54 1ufx s ARG 11 Cb -0.21 -4.00 0.13 0.00 -1.56 0.00 0.00 34.95 29.31 1ufx s ARG 11 CO -0.02 -1.51 0.50 0.08 -0.81 0.00 0.00 175.30 173.54 1ufx s VAL 12 N 4.35 5.11 0.37 7.11 1.01 -0.40 -4.92 120.40 133.04 1ufx s VAL 12 Ca 0.38 -1.59 -0.27 0.00 0.00 0.00 0.00 61.98 60.50 1ufx s VAL 12 Cb -0.10 -4.28 -0.09 0.00 0.00 0.00 0.00 36.38 31.91 1ufx s VAL 12 CO 0.24 -0.87 1.22 -0.75 0.00 0.00 0.00 175.10 174.95 1ufx s LYS 13 N 1.49 4.19 -1.08 2.72 2.36 -1.26 -1.74 119.74 126.42 1ufx s LYS 13 Ca 0.04 2.00 -0.24 0.00 -2.55 0.00 0.00 55.97 55.23 1ufx s LYS 13 Cb -0.28 -2.86 -0.08 0.00 -1.05 0.00 0.00 37.83 33.55 1ufx s LYS 13 CO 0.02 -0.25 1.96 0.15 1.55 0.00 0.00 175.35 178.78 1ufx s LYS 14 N -2.04 2.41 -0.21 4.03 1.02 -1.21 -4.63 119.74 119.10 1ufx s LYS 14 Ca 0.53 -0.80 -0.14 0.00 0.02 0.00 0.00 55.97 55.58 1ufx s LYS 14 Cb -0.35 -5.16 -0.19 0.00 -0.52 0.00 0.00 37.83 31.62 1ufx s LYS 14 CO 0.45 -3.90 0.05 0.45 -0.92 0.00 0.00 175.35 171.49 1ufx n SER 15 N 14.69 1.96 -3.03 2.83 2.88 -1.26 -4.98 113.62 126.71 1ufx n SER 15 Ca 0.43 0.29 -0.15 0.00 -1.33 0.00 0.00 58.87 58.11 1ufx n SER 15 Cb 0.47 -0.84 0.12 0.00 -0.75 0.00 0.00 64.21 63.21 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 -3.51 -1.58 0.12 -1.46 0.00 -1.26 -4.99 120.51 107.83 1ufx n ALA 16 Ca -0.39 -0.84 -0.24 0.00 0.00 0.00 0.00 53.44 51.97 1ufx n ALA 16 Cb 0.85 -0.06 -0.15 0.00 0.00 0.00 0.00 19.45 20.10 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 -2.29 -0.11 -2.53 0.00 0.00 -1.93 -3.47 119.26 108.93 1ufx h ALA 17 Ca -0.21 -0.82 -0.09 0.00 0.00 0.00 0.00 54.91 53.79 1ufx h ALA 17 Cb 0.63 0.15 -0.25 0.00 0.00 0.00 0.00 17.79 18.32 1ufx h ALA 17 CO 0.14 0.66 -0.22 -0.08 0.00 0.00 0.00 179.25 179.75 1ufx s THR 18 N -2.73 -0.02 0.37 0.00 -1.32 -1.26 -5.13 115.64 105.56 1ufx s THR 18 Ca -0.10 0.06 -0.27 0.00 -1.21 0.00 0.00 61.69 60.17 1ufx s THR 18 Cb 0.04 -0.69 -0.11 0.00 -1.51 0.00 0.00 72.50 70.23 1ufx s THR 18 CO 0.94 0.02 1.33 -0.11 -2.21 0.00 0.00 174.62 174.59 1ufx n LEU 19 N 4.02 3.95 -3.55 9.08 7.94 -1.26 -4.38 117.00 132.81 1ufx n LEU 19 Ca -0.21 1.19 -0.29 0.00 -1.11 0.00 0.00 56.01 55.59 1ufx n LEU 19 Cb 0.56 -1.52 -0.15 0.00 0.53 0.00 0.00 43.42 42.84 1ufx n LEU 19 CO 0.07 -0.37 -0.33 -0.83 -1.11 0.00 0.00 177.39 174.82 1ufx s GLY 20 N -0.32 0.54 -0.01 -3.96 0.00 -1.26 -4.93 107.32 97.38 1ufx s GLY 20 Ca 0.56 -1.16 -0.09 0.00 0.00 0.00 0.00 44.72 44.03 1ufx s GLY 20 CO 0.62 2.05 0.19 -0.26 0.00 0.00 0.00 173.10 175.70 1ufx s ILE 21 N 2.02 0.06 0.12 0.90 -4.36 -1.26 -2.28 121.20 116.41 1ufx s ILE 21 Ca 0.09 -0.53 0.11 0.00 -0.26 0.00 0.00 60.65 60.06 1ufx s ILE 21 Cb -0.16 -0.46 -0.04 0.00 1.25 0.00 0.00 42.46 43.05 1ufx s ILE 21 CO -0.35 -0.29 -0.26 0.00 0.24 0.00 0.00 174.94 174.28 1ufx s ALA 22 N -1.14 2.30 0.29 2.27 0.00 0.57 -4.94 121.76 121.11 1ufx s ALA 22 Ca -0.12 -1.43 -0.01 0.00 0.00 0.00 0.00 51.96 50.40 1ufx s ALA 22 Cb -0.06 -0.37 -0.02 0.00 0.00 0.00 0.00 23.12 22.67 1ufx s ALA 22 CO 0.02 0.52 0.33 0.96 0.00 0.00 0.00 175.76 177.59 1ufx s ILE 23 N -1.06 0.00 -0.10 0.00 -4.36 -1.26 -1.87 121.20 112.55 1ufx s ILE 23 Ca 0.13 -1.79 -0.23 0.00 -0.26 0.00 0.00 60.65 58.50 1ufx s ILE 23 Cb -0.10 -2.51 0.05 0.00 1.25 0.00 0.00 42.46 41.15 1ufx s ILE 23 CO 0.06 0.00 0.55 -1.83 0.24 0.00 0.00 174.94 173.95 1ufx s GLU 24 N -3.56 0.82 0.00 0.37 -1.05 -0.60 -4.79 118.70 109.90 1ufx s GLU 24 Ca 0.35 0.32 0.00 0.00 -0.15 0.00 0.00 54.97 55.49 1ufx s GLU 24 Cb 0.02 0.39 0.00 0.00 -0.44 0.00 0.00 34.13 34.10 1ufx s GLU 24 CO 0.19 -0.21 0.00 0.41 0.95 0.00 0.00 175.26 176.60 1ufx n GLY 25 N 1.64 0.61 0.00 -3.83 0.00 -1.26 -1.95 105.19 100.40 1ufx n GLY 25 Ca -0.18 -1.97 0.00 0.00 0.00 0.00 0.00 46.02 43.87 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 4.51 0.40 -0.02 0.00 -0.41 -3.10 105.19 106.56 1ufx n GLY 26 Ca 0.00 -0.72 0.36 0.00 0.00 0.00 0.00 46.02 45.66 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 -1.60 1.20 0.29 4.61 0.00 -1.02 -0.73 120.51 123.25 1ufx n ALA 27 Ca 0.00 0.94 -0.11 0.00 0.00 0.00 0.00 53.44 54.27 1ufx n ALA 27 Cb 0.00 -1.04 -0.05 0.00 0.00 0.00 0.00 19.45 18.36 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 -0.63 -2.66 0.00 -0.73 -1.88 -3.44 115.58 106.25 1ufx h ASN 28 Ca 0.86 0.02 -0.38 0.00 1.87 0.00 0.00 56.30 58.68 1ufx h ASN 28 Cb 2.54 0.16 0.21 0.00 0.27 0.00 0.00 38.32 41.50 1ufx h ASN 28 CO -0.62 -0.38 -0.36 0.35 -0.37 0.00 0.00 177.43 176.05 1ufx n THR 29 N -4.38 0.00 -0.15 -3.57 -2.24 0.09 -4.87 114.28 99.16 1ufx n THR 29 Ca -0.09 -0.23 -0.03 0.00 -2.27 0.00 0.00 64.05 61.44 1ufx n THR 29 Cb 0.29 -0.81 0.05 0.00 -2.10 0.00 0.00 70.33 67.76 1ufx n THR 29 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 1ufx h ARG 30 N -2.87 0.08 -6.29 -0.78 9.65 -1.87 -3.38 114.38 108.92 1ufx h ARG 30 Ca -0.47 -0.01 -0.57 0.00 -1.10 0.00 0.00 59.98 57.83 1ufx h ARG 30 Cb 1.24 -0.02 -0.05 0.00 -1.39 0.00 0.00 29.97 29.75 1ufx h ARG 30 CO 0.33 0.06 0.93 -1.14 2.80 0.00 0.00 179.97 182.95 1ufx s GLN 31 N -6.18 4.02 0.02 0.20 2.00 -1.26 -4.93 119.66 113.53 1ufx s GLN 31 Ca -0.14 1.32 -0.22 0.00 -2.00 0.00 0.00 55.36 54.32 1ufx s GLN 31 Cb 0.16 -3.82 -0.16 0.00 0.80 0.00 0.00 33.01 29.98 1ufx s GLN 31 CO 0.72 -0.98 1.32 -1.00 -0.50 0.00 0.00 175.29 174.86 1ufx h PRO 32 N 8.80 0.23 -6.06 1.67 0.13 -1.75 -1.08 132.00 133.94 1ufx h PRO 32 Ca -0.25 -0.12 -0.55 0.00 -0.87 0.00 0.00 66.00 64.21 1ufx h PRO 32 Cb 1.09 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.20 1ufx h PRO 32 CO 1.02 0.65 -0.45 -0.51 -0.23 0.00 0.00 178.00 178.47 1ufx s LEU 33 N -9.15 4.33 0.19 1.56 2.01 -1.26 -2.45 118.68 113.91 1ufx s LEU 33 Ca -0.15 0.20 -0.30 0.00 0.01 0.00 0.00 54.13 53.90 1ufx s LEU 33 Cb 0.04 -2.94 -0.09 0.00 0.01 0.00 0.00 46.19 43.21 1ufx s LEU 33 CO 0.73 0.05 1.30 -2.16 1.01 0.00 0.00 176.35 177.28 1ufx s PRO 34 N -3.20 4.39 -0.15 1.29 0.04 -1.25 -4.51 135.00 131.62 1ufx s PRO 34 Ca 0.35 2.04 -0.01 0.00 0.04 0.00 0.00 61.00 63.43 1ufx s PRO 34 Cb -0.11 -3.20 -0.01 0.00 0.04 0.00 0.00 34.50 31.22 1ufx s PRO 34 CO 0.29 -0.25 -0.12 0.50 0.04 0.00 0.00 177.00 177.45 1ufx s ARG 35 N -0.06 3.34 0.12 4.56 3.52 -0.82 -1.11 118.95 128.49 1ufx s ARG 35 Ca 0.57 -0.69 -0.31 0.00 -0.13 0.00 0.00 55.73 55.17 1ufx s ARG 35 Cb -0.36 -2.68 -0.10 0.00 -1.56 0.00 0.00 34.95 30.24 1ufx s ARG 35 CO 0.38 0.10 1.86 0.42 -0.81 0.00 0.00 175.30 177.26 1ufx s ILE 36 N 0.63 2.56 -0.11 4.11 1.01 0.18 -1.55 121.20 128.03 1ufx s ILE 36 Ca -0.07 0.01 0.09 0.00 0.00 0.00 0.00 60.65 60.67 1ufx s ILE 36 Cb -0.15 -3.00 -0.13 0.00 0.01 0.00 0.00 42.46 39.18 1ufx s ILE 36 CO 0.03 -0.00 0.02 1.33 0.00 0.00 0.00 174.94 176.32 1ufx n VAL 37 N 4.85 0.73 -3.73 2.92 0.24 -0.78 -2.09 118.33 120.47 1ufx n VAL 37 Ca 0.18 -0.44 -0.12 0.00 -2.04 0.00 0.00 64.34 61.93 1ufx n VAL 37 Cb 0.38 -0.74 -0.11 0.00 -1.47 0.00 0.00 33.84 31.90 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 -2.26 -0.02 -0.38 3.34 2.01 -1.23 -4.85 115.64 112.26 1ufx s THR 38 Ca -0.06 0.06 -0.03 0.00 0.31 0.00 0.00 61.69 61.96 1ufx s THR 38 Cb 0.03 -0.53 0.09 0.00 0.01 0.00 0.00 72.50 72.10 1ufx s THR 38 CO 0.42 0.02 0.15 -0.63 -0.69 0.00 0.00 174.62 173.89 1ufx s ILE 39 N 0.81 3.29 0.21 1.82 1.01 -1.26 -0.32 121.20 126.77 1ufx s ILE 39 Ca -0.05 -1.78 -0.30 0.00 0.00 0.00 0.00 60.65 58.52 1ufx s ILE 39 Cb -0.06 -3.13 -0.16 0.00 0.01 0.00 0.00 42.46 39.13 1ufx s ILE 39 CO -0.06 -0.49 0.93 0.00 0.00 0.00 0.00 174.94 175.32 1ufx n GLN 40 N 4.63 0.85 -0.07 2.79 6.02 -0.97 -4.88 117.38 125.75 1ufx n GLN 40 Ca -0.06 0.30 -0.11 0.00 -0.01 0.00 0.00 57.00 57.12 1ufx n GLN 40 Cb 0.42 -1.62 -0.05 0.00 1.02 0.00 0.00 30.24 30.02 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 2.21 0.36 -3.24 -1.09 9.65 -1.98 -3.29 114.38 117.00 1ufx h ARG 41 Ca -0.38 -0.10 -0.73 0.00 -1.10 0.00 0.00 59.98 57.67 1ufx h ARG 41 Cb 1.37 -0.04 -0.10 0.00 -1.39 0.00 0.00 29.97 29.81 1ufx h ARG 41 CO 0.63 0.51 2.57 0.41 2.80 0.00 0.00 179.97 186.89 1ufx n GLY 42 N -0.43 4.78 3.30 2.80 0.00 -1.26 -4.71 105.19 109.67 1ufx n GLY 42 Ca -0.04 -1.93 -0.10 0.00 0.00 0.00 0.00 46.02 43.95 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 1.24 -0.22 0.14 -0.02 0.00 -1.24 -4.63 107.32 102.59 1ufx s GLY 43 Ca 0.49 -0.12 -0.19 0.00 0.00 0.00 0.00 44.72 44.91 1ufx s GLY 43 CO -0.05 -0.37 1.72 1.48 0.00 0.00 0.00 173.10 175.89 1ufx h SER 44 N 2.45 -0.06 -1.11 1.64 4.64 -1.88 -1.55 113.55 117.68 1ufx h SER 44 Ca -0.34 0.05 0.36 0.00 -0.47 0.00 0.00 61.79 61.39 1ufx h SER 44 Cb 1.25 0.09 -0.13 0.00 -0.31 0.00 0.00 62.40 63.29 1ufx h SER 44 CO 0.48 -0.00 0.68 0.00 -0.87 0.00 0.00 176.83 177.12 1ufx h ALA 45 N 1.21 2.27 0.01 5.18 0.00 -1.90 0.11 119.26 126.14 1ufx h ALA 45 Ca 0.12 0.15 -0.04 0.00 0.00 0.00 0.00 54.91 55.14 1ufx h ALA 45 Cb 0.15 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1ufx h ALA 45 CO -0.19 -0.87 -0.16 1.25 0.00 0.00 0.00 179.25 179.29 1ufx h HIS 46 N 0.24 0.14 -0.24 0.00 6.17 -1.52 -3.15 115.15 116.79 1ufx h HIS 46 Ca 0.75 -0.08 0.05 0.00 0.71 0.00 0.00 60.37 61.79 1ufx h HIS 46 Cb 1.98 -0.01 -0.07 0.00 2.52 0.00 0.00 27.41 31.82 1ufx h HIS 46 CO -0.01 0.92 -0.49 -0.91 0.71 0.00 0.00 177.93 178.16 1ufx h ASN 47 N -0.68 -1.58 -0.65 3.26 4.21 -0.07 -1.18 115.58 118.90 1ufx h ASN 47 Ca -0.02 0.21 0.13 0.00 1.21 0.00 0.00 56.30 57.83 1ufx h ASN 47 Cb 0.97 0.64 -0.10 0.00 -1.12 0.00 0.00 38.32 38.71 1ufx h ASN 47 CO 0.03 -0.43 0.12 0.00 -1.29 0.00 0.00 177.43 175.86 1ufx n GLY 49 N -1.34 1.99 0.33 0.00 0.00 -0.45 -4.80 105.19 100.92 1ufx n GLY 49 Ca 0.11 -0.04 0.11 0.00 0.00 0.00 0.00 46.02 46.20 1ufx n GLY 49 CO 0.00 0.00 0.00 -1.61 0.00 0.00 0.00 173.32 171.71 1ufx h GLN 50 N 0.00 0.04 -7.38 1.61 5.75 -1.87 -3.40 115.11 109.86 1ufx h GLN 50 Ca 0.00 -0.00 -0.50 0.00 -0.15 0.00 0.00 58.65 58.00 1ufx h GLN 50 Cb 0.00 -0.01 0.11 0.00 1.07 0.00 0.00 27.48 28.65 1ufx h GLN 50 CO 0.00 0.03 0.35 -0.51 -2.65 0.00 0.00 178.83 176.04 1ufx s LEU 51 N -10.96 2.79 0.06 -2.39 1.43 -1.26 -5.08 118.68 103.26 1ufx s LEU 51 Ca -0.13 1.44 -0.11 0.00 -1.03 0.00 0.00 54.13 54.29 1ufx s LEU 51 Cb 0.27 -4.14 0.01 0.00 0.03 0.00 0.00 46.19 42.36 1ufx s LEU 51 CO 0.77 -1.80 0.25 -0.54 0.23 0.00 0.00 176.35 175.26 1ufx s LYS 52 N -5.10 0.80 -0.08 1.70 1.02 -1.26 -4.99 119.74 111.83 1ufx s LYS 52 Ca 0.60 -0.66 -0.30 0.00 0.02 0.00 0.00 55.97 55.63 1ufx s LYS 52 Cb -0.14 0.34 -0.06 0.00 -0.52 0.00 0.00 37.83 37.45 1ufx s LYS 52 CO 0.55 -0.26 1.72 0.08 -0.92 0.00 0.00 175.35 176.52 1ufx s VAL 53 N -2.96 3.49 0.00 3.17 1.01 -1.26 -2.91 120.40 120.94 1ufx s VAL 53 Ca -0.02 0.59 0.00 0.00 0.00 0.00 0.00 61.98 62.54 1ufx s VAL 53 Cb 0.01 -3.41 0.00 0.00 0.00 0.00 0.00 36.38 32.98 1ufx s VAL 53 CO -0.06 -0.09 0.00 0.61 0.00 0.00 0.00 175.10 175.56 1ufx n GLY 54 N 4.35 0.78 3.74 4.51 0.00 -0.89 -5.02 105.19 112.67 1ufx n GLY 54 Ca 0.18 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 -1.38 2.21 -0.16 1.61 3.76 -1.15 -4.68 115.29 115.50 1ufx s HIS 55 Ca 0.00 0.85 -0.03 0.00 -0.15 0.00 0.00 55.06 55.73 1ufx s HIS 55 Cb 0.00 -3.38 0.05 0.00 1.11 0.00 0.00 32.58 30.36 1ufx s HIS 55 CO 0.00 -2.67 0.04 0.08 -0.85 0.00 0.00 174.74 171.34 1ufx s VAL 56 N -3.18 0.34 -0.34 -0.90 1.01 -1.26 0.52 120.40 116.60 1ufx s VAL 56 Ca 0.65 -0.30 -0.29 0.00 0.00 0.00 0.00 61.98 62.04 1ufx s VAL 56 Cb -0.15 -0.81 0.00 0.00 0.00 0.00 0.00 36.38 35.42 1ufx s VAL 56 CO 0.55 -0.12 1.34 -0.63 0.00 0.00 0.00 175.10 176.24 1ufx s ILE 57 N 1.95 4.06 -0.17 2.22 1.01 -0.27 -3.73 121.20 126.27 1ufx s ILE 57 Ca 0.01 1.16 0.17 0.00 0.00 0.00 0.00 60.65 61.99 1ufx s ILE 57 Cb -0.16 -4.17 -0.25 0.00 0.01 0.00 0.00 42.46 37.89 1ufx s ILE 57 CO -0.07 -0.57 0.19 0.18 0.00 0.00 0.00 174.94 174.66 1ufx n LEU 58 N 8.01 0.22 -3.80 2.97 4.77 0.07 -3.76 117.00 125.47 1ufx n LEU 58 Ca 0.15 0.08 -0.13 0.00 -0.03 0.00 0.00 56.01 56.09 1ufx n LEU 58 Cb 0.47 0.41 -0.12 0.00 -2.33 0.00 0.00 43.42 41.85 1ufx n LEU 58 CO 0.66 0.48 -0.14 -0.70 -1.33 0.00 0.00 177.39 176.36 1ufx s GLU 59 N -2.51 0.26 -0.13 3.23 2.12 -1.25 -0.57 118.70 119.84 1ufx s GLU 59 Ca -0.09 0.25 -0.01 0.00 0.36 0.00 0.00 54.97 55.48 1ufx s GLU 59 Cb 0.06 0.12 0.04 0.00 0.26 0.00 0.00 34.13 34.62 1ufx s GLU 59 CO 0.83 -0.03 -0.03 0.08 -0.54 0.00 0.00 175.26 175.56 1ufx s VAL 60 N 0.02 0.84 -1.43 3.70 1.01 0.81 -2.02 120.40 123.34 1ufx s VAL 60 Ca -0.01 -0.36 -0.03 0.00 0.00 0.00 0.00 61.98 61.57 1ufx s VAL 60 Cb -0.02 -1.02 0.02 0.00 0.00 0.00 0.00 36.38 35.36 1ufx s VAL 60 CO 0.00 0.17 0.28 0.59 0.00 0.00 0.00 175.10 176.15 1ufx n ASN 61 N 4.98 -5.02 0.00 3.32 4.13 -1.08 -0.94 115.26 120.64 1ufx n ASN 61 Ca -0.11 -0.12 0.00 0.00 1.68 0.00 0.00 54.58 56.04 1ufx n ASN 61 Cb 0.49 -4.15 0.00 0.00 -1.54 0.00 0.00 39.78 34.58 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 -1.15 2.91 3.71 7.41 0.00 -1.26 -5.03 105.19 111.78 1ufx n GLY 62 Ca -0.13 -0.19 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 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 4.37 0.20 0.99 1.02 -0.12 -4.99 118.68 120.14 1ufx s LEU 63 Ca 0.00 2.47 -0.21 0.00 0.02 0.00 0.00 54.13 56.41 1ufx s LEU 63 Cb 0.00 -3.58 -0.08 0.00 0.02 0.00 0.00 46.19 42.55 1ufx s LEU 63 CO 0.00 -0.77 0.73 0.42 0.02 0.00 0.00 176.35 176.75 1ufx s THR 64 N 1.44 4.53 -1.31 5.49 -4.23 -1.26 -0.13 115.64 120.16 1ufx s THR 64 Ca 0.68 1.39 0.13 0.00 -1.18 0.00 0.00 61.69 62.70 1ufx s THR 64 Cb -0.40 -3.93 0.24 0.00 1.34 0.00 0.00 72.50 69.75 1ufx s THR 64 CO 0.31 0.31 1.11 0.18 -0.54 0.00 0.00 174.62 175.99 1ufx n LEU 65 N 1.01 2.60 -0.33 4.79 4.77 0.27 -4.60 117.00 125.51 1ufx n LEU 65 Ca -0.04 -1.54 0.17 0.00 -0.03 0.00 0.00 56.01 54.58 1ufx n LEU 65 Cb 0.50 -0.14 0.40 0.00 -2.33 0.00 0.00 43.42 41.85 1ufx n LEU 65 CO 0.44 0.59 1.19 0.08 -1.33 0.00 0.00 177.39 178.36 1ufx h ARG 66 N 2.42 0.58 -0.93 3.23 0.11 -1.87 -1.53 114.38 116.38 1ufx h ARG 66 Ca 0.00 -0.04 -0.57 0.00 0.10 0.00 0.00 59.98 59.48 1ufx h ARG 66 Cb 0.66 -0.13 -0.42 0.00 1.11 0.00 0.00 29.97 31.19 1ufx h ARG 66 CO 0.00 0.39 -0.70 0.41 0.10 0.00 0.00 179.97 180.17 1ufx n GLY 67 N -1.37 6.29 3.26 0.08 0.00 -1.26 -4.74 105.19 107.45 1ufx n GLY 67 Ca 0.24 -2.67 -0.25 0.00 0.00 0.00 0.00 46.02 43.35 1ufx n GLY 67 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1ufx s LYS 68 N -3.60 1.27 0.12 1.61 -0.14 -0.58 -4.94 119.74 113.48 1ufx s LYS 68 Ca 0.51 -1.03 -0.15 0.00 -1.36 0.00 0.00 55.97 53.94 1ufx s LYS 68 Cb 0.41 -1.45 -0.07 0.00 -1.68 0.00 0.00 37.83 35.05 1ufx s LYS 68 CO -0.01 0.36 0.54 -1.21 -0.76 0.00 0.00 175.35 174.26 1ufx s GLU 69 N -1.47 4.00 0.26 1.68 2.02 -1.26 -2.48 118.70 121.44 1ufx s GLU 69 Ca 0.07 0.51 0.11 0.00 0.02 0.00 0.00 54.97 55.68 1ufx s GLU 69 Cb -0.09 -3.00 0.87 0.00 0.10 0.00 0.00 34.13 32.01 1ufx s GLU 69 CO 0.03 0.52 1.16 1.58 0.02 0.00 0.00 175.26 178.57 1ufx n HIS 70 N 1.01 0.75 -0.01 1.61 -0.00 -1.18 0.18 115.22 117.58 1ufx n HIS 70 Ca -0.07 0.87 -0.12 0.00 -0.00 0.00 0.00 57.72 58.40 1ufx n HIS 70 Cb 0.52 -1.23 -0.08 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 0.08 -1.00 1.57 1.12 -1.92 -1.95 114.38 112.28 1ufx h ARG 71 Ca 0.57 -0.03 0.03 0.00 -1.11 0.00 0.00 59.98 59.45 1ufx h ARG 71 Cb 1.45 -0.01 -0.06 0.00 -0.01 0.00 0.00 29.97 31.34 1ufx h ARG 71 CO -0.60 0.37 0.66 1.49 -3.11 0.00 0.00 179.97 178.77 1ufx h GLU 72 N -0.21 1.25 0.21 0.20 4.57 0.16 -2.80 114.58 117.95 1ufx h GLU 72 Ca 0.01 -0.08 -0.01 0.00 -1.18 0.00 0.00 59.36 58.11 1ufx h GLU 72 Cb 0.33 -0.28 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1ufx h GLU 72 CO 0.00 0.83 -0.10 0.00 -1.18 0.00 0.00 179.01 178.56 1ufx h ALA 73 N 1.41 -0.28 -1.01 2.92 0.00 -0.87 -2.28 119.26 119.15 1ufx h ALA 73 Ca 0.39 -0.11 0.34 0.00 0.00 0.00 0.00 54.91 55.52 1ufx h ALA 73 Cb -0.04 0.11 -0.15 0.00 0.00 0.00 0.00 17.79 17.70 1ufx h ALA 73 CO -0.11 -0.59 0.58 0.00 0.00 0.00 0.00 179.25 179.13 1ufx h ALA 74 N 0.34 2.02 -0.10 0.00 0.00 -1.09 0.29 119.26 120.73 1ufx h ALA 74 Ca -0.03 0.20 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 1ufx h ALA 74 Cb 0.32 0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.30 1ufx h ALA 74 CO 0.05 -0.66 -0.25 -0.09 0.00 0.00 0.00 179.25 178.30 1ufx h ARG 75 N 0.26 0.34 -0.27 0.00 2.43 -1.39 -2.74 114.38 113.01 1ufx h ARG 75 Ca 0.76 -0.24 0.06 0.00 -0.81 0.00 0.00 59.98 59.75 1ufx h ARG 75 Cb 1.80 0.04 -0.06 0.00 -0.42 0.00 0.00 29.97 31.33 1ufx h ARG 75 CO -0.62 0.84 -0.09 0.82 -1.51 0.00 0.00 179.97 179.41 1ufx h ILE 76 N -0.11 0.67 -0.03 1.20 2.04 0.08 0.09 117.51 121.45 1ufx h ILE 76 Ca -0.00 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.87 1ufx h ILE 76 Cb 0.85 0.67 -0.02 0.00 -0.74 0.00 0.00 36.82 37.58 1ufx h ILE 76 CO 0.05 0.00 -0.05 0.40 0.00 0.00 0.00 178.15 178.55 1ufx h ILE 77 N -0.04 0.85 -0.66 -0.67 2.04 -1.19 -2.57 117.51 115.28 1ufx h ILE 77 Ca 0.14 0.00 0.08 0.00 1.00 0.00 0.00 64.86 66.08 1ufx h ILE 77 Cb 0.25 0.85 -0.07 0.00 -0.74 0.00 0.00 36.82 37.12 1ufx h ILE 77 CO -0.31 0.00 0.33 0.00 0.00 0.00 0.00 178.15 178.17 1ufx h ALA 78 N 0.95 0.89 -0.44 1.87 0.00 -1.13 -0.32 119.26 121.08 1ufx h ALA 78 Ca 0.03 0.05 0.09 0.00 0.00 0.00 0.00 54.91 55.09 1ufx h ALA 78 Cb 0.12 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 1ufx h ALA 78 CO -0.08 -0.06 0.30 0.93 0.00 0.00 0.00 179.25 180.35 1ufx h GLU 79 N 0.57 0.18 0.00 0.00 5.08 -0.61 0.95 114.58 120.75 1ufx h GLU 79 Ca 0.32 -0.01 -0.07 0.00 -1.00 0.00 0.00 59.36 58.60 1ufx h GLU 79 Cb 0.31 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.51 1ufx h GLU 79 CO -0.25 0.12 -0.35 0.00 -1.00 0.00 0.00 179.01 177.53 1ufx h ALA 80 N 1.78 1.24 0.13 3.43 0.00 -0.69 -2.46 119.26 122.70 1ufx h ALA 80 Ca 0.20 -0.32 -0.19 0.00 0.00 0.00 0.00 54.91 54.61 1ufx h ALA 80 Cb 0.57 -0.06 0.02 0.00 0.00 0.00 0.00 17.79 18.33 1ufx h ALA 80 CO -0.03 0.43 -0.82 0.35 0.00 0.00 0.00 179.25 179.18 1ufx h PHE 81 N 0.00 0.57 0.86 0.00 3.57 -0.70 -3.37 116.94 117.87 1ufx h PHE 81 Ca -0.00 -0.41 -0.04 0.00 3.53 0.00 0.00 57.97 61.05 1ufx h PHE 81 Cb 0.69 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.41 1ufx h PHE 81 CO 0.00 1.31 -0.47 0.87 -2.23 0.00 0.00 178.31 177.79 1ufx h LYS 82 N -0.32 -1.18 -5.09 1.11 1.57 -1.32 -3.44 116.57 107.90 1ufx h LYS 82 Ca -0.14 0.08 -0.54 0.00 -1.87 0.00 0.00 60.65 58.18 1ufx h LYS 82 Cb 1.64 0.27 0.12 0.00 0.08 0.00 0.00 32.23 34.34 1ufx h LYS 82 CO 0.16 -0.79 -0.72 -2.37 -0.57 0.00 0.00 179.45 175.16 1ufx n THR 83 N -5.47 0.82 0.16 -0.16 5.66 -0.93 -4.89 114.28 109.47 1ufx n THR 83 Ca -0.15 -0.42 0.10 0.00 -3.05 0.00 0.00 64.05 60.52 1ufx n THR 83 Cb 0.50 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.13 1ufx n THR 83 CO 0.00 0.00 0.00 2.29 -3.05 0.00 0.00 175.07 174.31 1ufx n LYS 84 N 1.07 0.61 0.05 1.09 2.85 -1.26 -4.52 118.16 118.05 1ufx n LYS 84 Ca 0.11 -0.15 -0.11 0.00 -1.05 0.00 0.00 58.31 57.11 1ufx n LYS 84 Cb 0.31 -1.45 -0.05 0.00 -0.65 0.00 0.00 35.03 33.19 1ufx n LYS 84 CO 0.00 0.00 0.00 0.38 -0.05 0.00 0.00 177.40 177.73 1ufx h ASP 85 N 0.00 -0.92 -3.70 -5.58 2.03 -1.96 -3.38 116.42 102.91 1ufx h ASP 85 Ca 0.00 0.12 -0.65 0.00 -0.73 0.00 0.00 57.03 55.77 1ufx h ASP 85 Cb 0.82 0.38 -0.21 0.00 -0.83 0.00 0.00 39.33 39.48 1ufx h ASP 85 CO 0.00 -0.36 -0.58 -0.60 -1.03 0.00 0.00 179.24 176.66 1ufx s ARG 86 N -6.02 3.63 -0.14 4.15 3.52 -1.26 -4.97 118.95 117.85 1ufx s ARG 86 Ca -0.15 -0.51 -0.01 0.00 -0.13 0.00 0.00 55.73 54.92 1ufx s ARG 86 Cb 0.09 -3.46 0.07 0.00 -1.56 0.00 0.00 34.95 30.09 1ufx s ARG 86 CO 0.66 -0.25 2.14 -0.40 -0.81 0.00 0.00 175.30 176.63 1ufx n ASP 87 N 4.97 5.82 -3.69 -2.12 5.75 -1.26 -4.83 116.55 121.20 1ufx n ASP 87 Ca -0.15 -2.70 0.01 0.00 -0.01 0.00 0.00 54.79 51.94 1ufx n ASP 87 Cb 0.51 -1.12 0.01 0.00 -1.03 0.00 0.00 41.12 39.48 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 -0.71 0.00 -0.05 2.11 -0.85 -1.26 -3.34 117.35 113.25 1ufx s TYR 88 Ca 0.18 -0.15 -0.01 0.00 -0.52 0.00 0.00 57.07 56.57 1ufx s TYR 88 Cb 0.13 0.57 0.03 0.00 0.38 0.00 0.00 41.96 43.07 1ufx s TYR 88 CO -0.01 -0.37 0.02 0.42 -1.52 0.00 0.00 175.55 174.09 1ufx s ILE 89 N -2.23 0.17 -0.20 -3.49 1.01 -0.71 -4.83 121.20 110.92 1ufx s ILE 89 Ca 0.22 0.23 -0.28 0.00 0.00 0.00 0.00 60.65 60.82 1ufx s ILE 89 Cb 0.01 -0.36 0.00 0.00 0.01 0.00 0.00 42.46 42.12 1ufx s ILE 89 CO -0.01 0.22 0.98 -1.81 0.00 0.00 0.00 174.94 174.32 1ufx s ASP 90 N 1.92 7.08 -0.32 3.58 1.11 -1.26 -1.27 116.67 127.50 1ufx s ASP 90 Ca 0.03 1.34 0.00 0.00 0.18 0.00 0.00 52.55 54.11 1ufx s ASP 90 Cb -0.12 -2.52 0.08 0.00 1.07 0.00 0.00 42.92 41.42 1ufx s ASP 90 CO -0.04 -0.57 0.03 -0.36 1.18 0.00 0.00 175.17 175.40 1ufx s PHE 91 N 2.78 3.45 -0.44 4.23 0.08 0.55 -2.63 117.98 126.00 1ufx s PHE 91 Ca 0.43 -2.35 -0.23 0.00 0.12 0.00 0.00 56.93 54.90 1ufx s PHE 91 Cb -0.16 -2.48 0.02 0.00 -0.57 0.00 0.00 43.02 39.84 1ufx s PHE 91 CO 0.09 -0.89 0.80 -1.17 -0.10 0.00 0.00 175.22 173.96 1ufx s LEU 92 N 1.11 4.20 0.28 -0.37 2.96 -0.85 -0.37 118.68 125.63 1ufx s LEU 92 Ca 0.00 -0.01 0.11 0.00 -0.22 0.00 0.00 54.13 54.02 1ufx s LEU 92 Cb -0.20 -3.00 -0.05 0.00 0.50 0.00 0.00 46.19 43.44 1ufx s LEU 92 CO -0.04 -0.90 -0.16 0.68 -1.32 0.00 0.00 176.35 174.61 1ufx s VAL 93 N 3.32 2.70 0.00 1.68 -7.23 -1.20 -0.75 120.40 118.92 1ufx s VAL 93 Ca 0.31 -2.30 0.00 0.00 -1.81 0.00 0.00 61.98 58.18 1ufx s VAL 93 Cb -0.12 -2.42 0.00 0.00 0.56 0.00 0.00 36.38 34.40 1ufx s VAL 93 CO 0.22 -0.39 0.04 1.07 -0.31 0.00 0.00 175.10 175.73 1ufx n THR 94 N -0.68 0.00 -4.21 5.32 5.66 -1.24 -0.07 114.28 119.06 1ufx n THR 94 Ca -0.05 -0.37 -0.29 0.00 -3.05 0.00 0.00 64.05 60.29 1ufx n THR 94 Cb 0.60 1.03 -0.08 0.00 -1.55 0.00 0.00 70.33 70.33 1ufx n THR 94 CO 0.00 0.00 0.00 1.21 -3.05 0.00 0.00 175.07 173.23 1ufx n GLU 95 N -0.65 -1.65 -1.31 1.09 2.13 -1.26 -4.66 120.64 114.32 1ufx n GLU 95 Ca 0.00 0.19 -0.51 0.00 0.66 0.00 0.00 57.16 57.49 1ufx n GLU 95 Cb 0.01 -3.88 -0.07 0.00 0.27 0.00 0.00 31.44 27.77 1ufx n GLU 95 CO 0.00 0.00 0.00 1.19 -0.41 0.00 0.00 177.13 177.91 1ufx n PHE 96 N -4.53 0.90 -3.84 4.31 3.72 -1.26 -4.89 117.46 111.87 1ufx n PHE 96 Ca -0.32 0.90 -0.34 0.00 -0.05 0.00 0.00 57.45 57.64 1ufx n PHE 96 Cb 0.69 -1.75 -0.12 0.00 -0.94 0.00 0.00 39.48 37.36 1ufx n PHE 96 CO 0.00 0.00 0.00 1.21 -0.05 0.00 0.00 176.76 177.92 1ufx s ASN 97 N 1.02 4.96 -0.03 4.37 3.84 -1.26 -4.96 114.94 122.88 1ufx s ASN 97 Ca 0.79 -2.52 -0.21 0.00 0.21 0.00 0.00 52.86 51.13 1ufx s ASN 97 Cb -1.12 -1.76 -0.14 0.00 -0.55 0.00 0.00 41.25 37.69 1ufx s ASN 97 CO 0.55 -0.39 0.91 -1.28 -2.79 0.00 0.00 177.10 174.10 1ufx h SER 98 N 7.32 -0.35 0.00 -4.21 0.87 -2.02 -3.50 113.55 111.65 1ufx h SER 98 Ca -0.07 -0.17 0.00 0.00 -1.23 0.00 0.00 61.79 60.32 1ufx h SER 98 Cb 0.98 0.09 0.00 0.00 -0.44 0.00 0.00 62.40 63.03 1ufx h SER 98 CO 0.67 0.10 0.00 0.61 -0.53 0.00 0.00 176.83 177.68 1ufx n GLY 99 N 0.21 -0.57 3.56 5.77 0.00 -1.26 -5.07 105.19 107.84 1ufx n GLY 99 Ca -0.08 -0.74 -0.28 0.00 0.00 0.00 0.00 46.02 44.92 1ufx n GLY 99 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1ufx s PRO 100 N -1.26 2.56 0.49 1.61 0.04 -1.26 -4.96 135.00 132.22 1ufx s PRO 100 Ca 0.00 -0.20 -0.23 0.00 0.04 0.00 0.00 61.00 60.62 1ufx s PRO 100 Cb 0.00 -5.00 -0.06 0.00 0.04 0.00 0.00 34.50 29.48 1ufx s PRO 100 CO 0.00 -3.32 1.26 -1.12 0.04 0.00 0.00 177.00 173.86 1ufx s SER 101 N 8.05 5.79 0.24 6.66 0.01 -1.26 -4.91 113.70 128.29 1ufx s SER 101 Ca 0.70 2.53 -0.08 0.00 1.31 0.00 0.00 55.95 60.41 1ufx s SER 101 Cb -0.07 -2.62 0.41 0.00 0.21 0.00 0.00 66.02 63.95 1ufx s SER 101 CO 0.01 -1.20 1.64 0.77 0.41 0.00 0.00 173.24 174.88 1ufx h SER 102 N 1.83 -0.32 -0.01 2.44 4.64 -2.07 -3.56 113.55 116.50 1ufx h SER 102 Ca -0.50 0.19 0.00 0.00 -0.47 0.00 0.00 61.79 61.01 1ufx h SER 102 Cb 1.27 0.33 0.00 0.00 -0.31 0.00 0.00 62.40 63.69 1ufx h SER 102 CO 0.59 -0.16 0.00 0.61 -0.87 0.00 0.00 176.83 177.00