#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 0.48 -3.95 1.61 7.64 -1.26 -4.95 113.62 113.20 1ufx n SER 2 Ca 0.00 1.15 -0.26 0.00 1.01 0.00 0.00 58.87 60.77 1ufx n SER 2 Cb 0.00 -1.00 -0.17 0.00 -1.01 0.00 0.00 64.21 62.03 1ufx n SER 2 CO 0.00 0.00 0.00 -0.94 -3.01 0.00 0.00 175.04 171.09 1ufx s SER 3 N 0.17 1.99 0.21 6.43 1.04 -1.26 -4.94 113.70 117.34 1ufx s SER 3 Ca 0.89 -0.29 0.00 0.00 0.48 0.00 0.00 55.95 57.03 1ufx s SER 3 Cb -1.18 -0.82 0.00 0.00 0.10 0.00 0.00 66.02 64.12 1ufx s SER 3 CO 0.54 -0.06 0.00 0.61 0.98 0.00 0.00 173.24 175.31 1ufx n GLY 4 N 4.52 -1.45 3.64 7.32 0.00 -1.26 -5.13 105.19 112.83 1ufx n GLY 4 Ca -0.17 0.43 -0.35 0.00 0.00 0.00 0.00 46.02 45.94 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 -2.00 5.28 -0.18 1.61 1.04 -1.26 -5.10 113.70 113.09 1ufx s SER 5 Ca 0.00 0.09 -0.07 0.00 0.48 0.00 0.00 55.95 56.44 1ufx s SER 5 Cb 0.00 -1.68 0.08 0.00 0.10 0.00 0.00 66.02 64.52 1ufx s SER 5 CO 0.00 0.29 0.39 -0.44 0.98 0.00 0.00 173.24 174.46 1ufx s SER 6 N -0.34 -0.24 0.00 7.02 0.01 -1.26 -5.14 113.70 113.74 1ufx s SER 6 Ca 0.07 0.90 0.00 0.00 1.31 0.00 0.00 55.95 58.23 1ufx s SER 6 Cb -0.12 1.08 0.00 0.00 0.21 0.00 0.00 66.02 67.19 1ufx s SER 6 CO 0.02 -0.22 0.00 0.61 0.41 0.00 0.00 173.24 174.06 1ufx n GLY 7 N 5.05 4.08 3.18 3.44 0.00 -1.26 -5.01 105.19 114.67 1ufx n GLY 7 Ca -0.13 -0.46 -0.36 0.00 0.00 0.00 0.00 46.02 45.08 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 -1.26 3.27 -0.11 2.61 2.01 -0.23 -4.97 115.64 116.96 1ufx s THR 8 Ca 0.00 -1.50 -0.30 0.00 0.31 0.00 0.00 61.69 60.21 1ufx s THR 8 Cb 0.00 -2.97 -0.03 0.00 0.01 0.00 0.00 72.50 69.52 1ufx s THR 8 CO 0.00 -0.28 1.26 -0.22 -0.69 0.00 0.00 174.62 174.69 1ufx s LEU 9 N 1.26 4.23 -0.33 4.42 1.98 -1.26 -2.39 118.68 126.60 1ufx s LEU 9 Ca -0.01 1.79 0.00 0.00 -2.89 0.00 0.00 54.13 53.02 1ufx s LEU 9 Cb -0.21 -3.55 0.08 0.00 0.66 0.00 0.00 46.19 43.17 1ufx s LEU 9 CO -0.01 -0.70 0.04 -0.69 -1.89 0.00 0.00 176.35 173.10 1ufx s VAL 10 N 2.94 2.76 -0.40 1.68 1.01 -0.08 -4.94 120.40 123.37 1ufx s VAL 10 Ca 0.56 -1.78 -0.28 0.00 0.00 0.00 0.00 61.98 60.48 1ufx s VAL 10 Cb -0.24 -2.75 0.02 0.00 0.00 0.00 0.00 36.38 33.41 1ufx s VAL 10 CO 0.19 -0.33 1.05 -0.60 0.00 0.00 0.00 175.10 175.41 1ufx s ARG 11 N 1.13 3.84 -0.29 2.72 3.52 -1.26 -1.40 118.95 127.20 1ufx s ARG 11 Ca 0.00 0.68 -0.09 0.00 -0.13 0.00 0.00 55.73 56.20 1ufx s ARG 11 Cb -0.20 -3.83 -0.02 0.00 -1.56 0.00 0.00 34.95 29.34 1ufx s ARG 11 CO -0.04 -1.12 0.14 0.08 -0.81 0.00 0.00 175.30 173.55 1ufx s VAL 12 N 3.92 4.60 0.31 7.11 1.01 -1.04 -4.92 120.40 131.38 1ufx s VAL 12 Ca 0.44 -0.31 -0.23 0.00 0.00 0.00 0.00 61.98 61.88 1ufx s VAL 12 Cb -0.10 -3.29 -0.10 0.00 0.00 0.00 0.00 36.38 32.90 1ufx s VAL 12 CO 0.23 0.15 0.87 -0.75 0.00 0.00 0.00 175.10 175.60 1ufx s LYS 13 N 1.63 4.40 -1.11 2.72 2.36 -1.26 -0.58 119.74 127.89 1ufx s LYS 13 Ca 0.05 1.13 -0.10 0.00 -2.55 0.00 0.00 55.97 54.50 1ufx s LYS 13 Cb -0.16 -2.70 -0.07 0.00 -1.05 0.00 0.00 37.83 33.85 1ufx s LYS 13 CO 0.06 0.25 2.30 1.63 1.55 0.00 0.00 175.35 181.14 1ufx n LYS 14 N 0.35 2.45 0.15 4.03 5.02 -1.01 -4.53 118.16 124.62 1ufx n LYS 14 Ca 0.02 -1.79 0.13 0.00 -2.02 0.00 0.00 58.31 54.65 1ufx n LYS 14 Cb 0.51 -2.68 0.51 0.00 -0.02 0.00 0.00 35.03 33.36 1ufx n LYS 14 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 1ufx h SER 15 N 6.21 0.00 -5.40 4.39 4.64 -1.92 -3.44 113.55 118.03 1ufx h SER 15 Ca 0.58 0.00 -0.47 0.00 -0.47 0.00 0.00 61.79 61.43 1ufx h SER 15 Cb 0.30 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 62.35 1ufx h SER 15 CO 1.64 0.00 -0.23 0.00 -0.87 0.00 0.00 176.83 177.37 1ufx n ALA 16 N -1.83 0.68 0.05 5.18 0.00 -1.26 -4.97 120.51 118.36 1ufx n ALA 16 Ca 0.02 -1.81 0.11 0.00 0.00 0.00 0.00 53.44 51.76 1ufx n ALA 16 Cb 0.26 0.75 -0.11 0.00 0.00 0.00 0.00 19.45 20.35 1ufx n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1ufx n ALA 17 N -2.05 2.75 -3.71 0.00 0.00 -1.26 -4.91 120.51 111.32 1ufx n ALA 17 Ca -0.14 -0.43 -0.12 0.00 0.00 0.00 0.00 53.44 52.75 1ufx n ALA 17 Cb 0.51 -0.87 -0.12 0.00 0.00 0.00 0.00 19.45 18.97 1ufx n ALA 17 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1ufx s THR 18 N -3.46 -0.08 0.39 0.00 -4.23 -1.26 -5.13 115.64 101.87 1ufx s THR 18 Ca -0.05 0.14 -0.26 0.00 -1.18 0.00 0.00 61.69 60.34 1ufx s THR 18 Cb 0.13 -0.46 -0.09 0.00 1.34 0.00 0.00 72.50 73.42 1ufx s THR 18 CO 0.87 0.06 1.24 -0.22 -0.54 0.00 0.00 174.62 176.03 1ufx s LEU 19 N 1.44 4.23 -0.31 4.79 2.96 -1.26 -3.82 118.68 126.71 1ufx s LEU 19 Ca -0.08 2.51 -0.01 0.00 -0.22 0.00 0.00 54.13 56.33 1ufx s LEU 19 Cb -0.10 -3.93 0.10 0.00 0.50 0.00 0.00 46.19 42.76 1ufx s LEU 19 CO -0.10 -0.73 0.09 -0.83 -1.32 0.00 0.00 176.35 173.47 1ufx s GLY 20 N -0.89 1.07 -0.01 7.98 0.00 -1.26 -4.88 107.32 109.31 1ufx s GLY 20 Ca 0.56 -1.65 -0.22 0.00 0.00 0.00 0.00 44.72 43.41 1ufx s GLY 20 CO 0.44 1.60 0.49 -0.26 0.00 0.00 0.00 173.10 175.37 1ufx s ILE 21 N 1.62 0.03 0.00 0.90 -4.36 -1.26 -2.22 121.20 115.91 1ufx s ILE 21 Ca 0.09 -0.27 0.03 0.00 -0.26 0.00 0.00 60.65 60.25 1ufx s ILE 21 Cb -0.17 -0.84 -0.01 0.00 1.25 0.00 0.00 42.46 42.68 1ufx s ILE 21 CO -0.25 -0.15 -0.09 0.00 0.24 0.00 0.00 174.94 174.69 1ufx s ALA 22 N -1.56 0.75 0.31 2.27 0.00 0.12 -4.85 121.76 118.80 1ufx s ALA 22 Ca -0.11 -0.46 0.05 0.00 0.00 0.00 0.00 51.96 51.44 1ufx s ALA 22 Cb -0.02 -0.16 -0.03 0.00 0.00 0.00 0.00 23.12 22.91 1ufx s ALA 22 CO 0.05 0.16 0.22 0.96 0.00 0.00 0.00 175.76 177.15 1ufx s ILE 23 N -0.39 0.08 0.28 0.00 -4.36 -1.26 -1.74 121.20 113.82 1ufx s ILE 23 Ca 0.02 -2.00 -0.13 0.00 -0.26 0.00 0.00 60.65 58.28 1ufx s ILE 23 Cb -0.04 -2.49 0.01 0.00 1.25 0.00 0.00 42.46 41.18 1ufx s ILE 23 CO -0.00 0.00 0.56 -1.83 0.24 0.00 0.00 174.94 173.91 1ufx s GLU 24 N -3.65 1.72 0.00 0.37 -1.05 -1.01 -4.84 118.70 110.23 1ufx s GLU 24 Ca 0.39 -1.29 0.00 0.00 -0.15 0.00 0.00 54.97 53.91 1ufx s GLU 24 Cb 0.04 0.51 0.00 0.00 -0.44 0.00 0.00 34.13 34.24 1ufx s GLU 24 CO 0.22 -0.74 0.00 0.41 0.95 0.00 0.00 175.26 176.10 1ufx n GLY 25 N -0.44 0.24 0.00 -3.83 0.00 -1.26 -2.28 105.19 97.61 1ufx n GLY 25 Ca -0.02 -1.80 0.00 0.00 0.00 0.00 0.00 46.02 44.19 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 4.86 0.69 -0.02 0.00 -0.75 -3.79 105.19 106.18 1ufx n GLY 26 Ca 0.00 -1.01 0.51 0.00 0.00 0.00 0.00 46.02 45.52 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 3.77 0.16 4.61 0.00 -1.48 -0.62 119.26 125.70 1ufx h ALA 27 Ca 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1ufx h ALA 27 Cb 0.00 0.15 0.00 0.00 0.00 0.00 0.00 17.79 17.94 1ufx h ALA 27 CO 0.00 -2.31 -0.08 -0.97 0.00 0.00 0.00 179.25 175.89 1ufx h ASN 28 N 0.00 -0.19 -1.82 0.00 -1.24 -1.89 -3.45 115.58 107.00 1ufx h ASN 28 Ca 0.90 0.01 -0.17 0.00 0.71 0.00 0.00 56.30 57.74 1ufx h ASN 28 Cb 3.60 0.05 0.10 0.00 0.73 0.00 0.00 38.32 42.80 1ufx h ASN 28 CO -0.03 -0.09 -0.09 1.07 -1.29 0.00 0.00 177.43 177.01 1ufx n THR 29 N -2.82 0.00 0.01 -3.57 5.66 -0.24 -4.84 114.28 108.49 1ufx n THR 29 Ca -0.03 0.00 0.02 0.00 -3.05 0.00 0.00 64.05 61.00 1ufx n THR 29 Cb 0.09 -0.47 0.38 0.00 -1.55 0.00 0.00 70.33 68.77 1ufx n THR 29 CO 0.00 0.00 0.00 -0.09 -3.05 0.00 0.00 175.07 171.93 1ufx h ARG 30 N 0.00 0.50 -6.08 1.09 9.65 -1.88 -3.40 114.38 114.26 1ufx h ARG 30 Ca -0.19 -0.06 -0.59 0.00 -1.10 0.00 0.00 59.98 58.04 1ufx h ARG 30 Cb 0.64 -0.10 -0.08 0.00 -1.39 0.00 0.00 29.97 29.04 1ufx h ARG 30 CO 0.11 0.43 0.65 -1.14 2.80 0.00 0.00 179.97 182.82 1ufx s GLN 31 N -5.23 4.00 -0.01 0.20 2.00 -1.26 -4.94 119.66 114.40 1ufx s GLN 31 Ca -0.08 0.83 -0.25 0.00 -2.00 0.00 0.00 55.36 53.86 1ufx s GLN 31 Cb 0.17 -3.74 -0.20 0.00 0.80 0.00 0.00 33.01 30.04 1ufx s GLN 31 CO 0.74 -0.82 1.28 -1.00 -0.50 0.00 0.00 175.29 174.99 1ufx h PRO 32 N 8.14 0.05 -6.14 1.67 0.13 -1.78 -1.98 132.00 132.09 1ufx h PRO 32 Ca -0.22 -0.03 -0.55 0.00 -0.87 0.00 0.00 66.00 64.33 1ufx h PRO 32 Cb 1.08 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.16 1ufx h PRO 32 CO 0.97 0.52 -0.52 -0.51 -0.23 0.00 0.00 178.00 178.23 1ufx s LEU 33 N -9.21 4.03 0.33 1.56 2.01 -1.26 -2.57 118.68 113.57 1ufx s LEU 33 Ca -0.16 -0.01 -0.28 0.00 0.01 0.00 0.00 54.13 53.69 1ufx s LEU 33 Cb 0.02 -2.62 -0.10 0.00 0.01 0.00 0.00 46.19 43.50 1ufx s LEU 33 CO 0.69 0.05 1.22 -2.16 1.01 0.00 0.00 176.35 177.16 1ufx s PRO 34 N -3.21 4.39 -0.11 1.29 0.04 -1.25 -4.53 135.00 131.62 1ufx s PRO 34 Ca 0.33 2.02 0.02 0.00 0.04 0.00 0.00 61.00 63.41 1ufx s PRO 34 Cb -0.10 -3.04 -0.01 0.00 0.04 0.00 0.00 34.50 31.39 1ufx s PRO 34 CO 0.26 -0.09 -0.20 0.50 0.04 0.00 0.00 177.00 177.51 1ufx s ARG 35 N -1.77 3.16 -0.17 4.56 3.52 -0.97 -1.22 118.95 126.05 1ufx s ARG 35 Ca 0.49 -0.80 -0.29 0.00 -0.13 0.00 0.00 55.73 55.00 1ufx s ARG 35 Cb -0.36 -2.42 -0.05 0.00 -1.56 0.00 0.00 34.95 30.56 1ufx s ARG 35 CO 0.47 0.20 1.90 0.42 -0.81 0.00 0.00 175.30 177.48 1ufx s ILE 36 N 0.31 3.31 -0.18 4.11 1.01 0.16 -2.41 121.20 127.51 1ufx s ILE 36 Ca -0.15 0.34 0.16 0.00 0.00 0.00 0.00 60.65 61.01 1ufx s ILE 36 Cb -0.17 -3.33 -0.23 0.00 0.01 0.00 0.00 42.46 38.74 1ufx s ILE 36 CO 0.07 -0.15 0.06 1.33 0.00 0.00 0.00 174.94 176.26 1ufx n VAL 37 N 6.72 1.28 -3.74 2.92 0.24 -0.71 -0.34 118.33 124.69 1ufx n VAL 37 Ca 0.23 -0.79 -0.13 0.00 -2.04 0.00 0.00 64.34 61.61 1ufx n VAL 37 Cb 0.44 -0.51 -0.11 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 -2.45 -0.00 -0.46 3.34 2.01 -1.19 -4.84 115.64 112.05 1ufx s THR 38 Ca -0.09 0.01 -0.00 0.00 0.31 0.00 0.00 61.69 61.92 1ufx s THR 38 Cb 0.06 -0.52 0.12 0.00 0.01 0.00 0.00 72.50 72.17 1ufx s THR 38 CO 0.76 0.00 0.23 -0.63 -0.69 0.00 0.00 174.62 174.30 1ufx s ILE 39 N 0.33 3.05 0.62 1.82 1.01 -1.26 0.12 121.20 126.88 1ufx s ILE 39 Ca -0.01 -2.52 -0.18 0.00 0.00 0.00 0.00 60.65 57.94 1ufx s ILE 39 Cb -0.03 -3.10 -0.06 0.00 0.01 0.00 0.00 42.46 39.28 1ufx s ILE 39 CO -0.01 -0.73 0.70 0.00 0.00 0.00 0.00 174.94 174.90 1ufx n GLN 40 N 4.04 0.59 -2.37 2.79 1.13 -0.94 -4.89 117.38 117.73 1ufx n GLN 40 Ca 0.03 0.24 -0.24 0.00 -1.94 0.00 0.00 57.00 55.08 1ufx n GLN 40 Cb 0.39 -1.91 0.08 0.00 0.11 0.00 0.00 30.24 28.91 1ufx n GLN 40 CO 0.00 0.00 0.00 1.03 -1.44 0.00 0.00 177.06 176.65 1ufx s ARG 41 N -2.52 2.01 0.00 -1.09 0.52 -1.26 -4.30 118.95 112.31 1ufx s ARG 41 Ca 0.71 -0.60 0.00 0.00 -0.52 0.00 0.00 55.73 55.32 1ufx s ARG 41 Cb -0.41 -2.25 0.00 0.00 0.52 0.00 0.00 34.95 32.81 1ufx s ARG 41 CO 0.52 -1.27 0.00 0.41 0.02 0.00 0.00 175.30 174.98 1ufx n GLY 42 N -2.84 1.06 3.44 -3.53 0.00 -1.26 -4.79 105.19 97.27 1ufx n GLY 42 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.83 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 0.00 1.50 0.08 -0.02 0.00 -1.25 -4.66 107.32 102.98 1ufx s GLY 43 Ca 0.00 -0.39 -0.19 0.00 0.00 0.00 0.00 44.72 44.13 1ufx s GLY 43 CO 0.00 0.42 1.56 1.76 0.00 0.00 0.00 173.10 176.85 1ufx h SER 44 N -2.86 0.34 -0.85 1.64 0.02 -1.84 -2.58 113.55 107.41 1ufx h SER 44 Ca -0.56 -0.25 0.16 0.00 -0.84 0.00 0.00 61.79 60.30 1ufx h SER 44 Cb 1.34 -0.09 -0.16 0.00 0.14 0.00 0.00 62.40 63.63 1ufx h SER 44 CO 0.45 0.50 -0.27 0.00 -1.14 0.00 0.00 176.83 176.37 1ufx h ALA 45 N 0.85 0.41 0.70 3.77 0.00 -1.87 -0.25 119.26 122.88 1ufx h ALA 45 Ca 0.07 0.30 -0.03 0.00 0.00 0.00 0.00 54.91 55.25 1ufx h ALA 45 Cb 0.30 0.74 0.01 0.00 0.00 0.00 0.00 17.79 18.84 1ufx h ALA 45 CO 0.00 -0.48 -0.34 1.25 0.00 0.00 0.00 179.25 179.69 1ufx h HIS 46 N -0.02 -0.87 -0.94 0.00 6.17 -1.73 -3.15 115.15 114.60 1ufx h HIS 46 Ca 0.38 -0.02 0.27 0.00 0.71 0.00 0.00 60.37 61.71 1ufx h HIS 46 Cb 0.62 0.29 -0.18 0.00 2.52 0.00 0.00 27.41 30.66 1ufx h HIS 46 CO -0.71 -0.52 0.05 0.09 0.71 0.00 0.00 177.93 177.55 1ufx n ASN 47 N -5.41 -0.08 -4.57 3.26 3.02 -0.70 -3.76 115.26 107.02 1ufx n ASN 47 Ca -0.12 1.60 -0.43 0.00 -0.03 0.00 0.00 54.58 55.60 1ufx n ASN 47 Cb 0.38 -0.59 -0.04 0.00 -0.61 0.00 0.00 39.78 38.92 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1ufx n GLY 49 N 4.89 3.63 0.03 0.00 0.00 -1.25 -3.89 105.19 108.59 1ufx n GLY 49 Ca 0.06 -1.38 -0.02 0.00 0.00 0.00 0.00 46.02 44.68 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 2.85 2.99 -2.60 1.61 6.02 -1.26 -5.05 117.38 121.94 1ufx n GLN 50 Ca 0.58 -0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 57.35 1ufx n GLN 50 Cb 0.61 -1.14 0.07 0.00 1.02 0.00 0.00 30.24 30.80 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 -4.36 3.11 0.02 1.08 1.43 -1.25 -5.11 118.68 113.60 1ufx s LEU 51 Ca -0.03 -0.17 -0.17 0.00 -1.03 0.00 0.00 54.13 52.74 1ufx s LEU 51 Cb 0.02 -2.46 0.03 0.00 0.03 0.00 0.00 46.19 43.81 1ufx s LEU 51 CO 0.22 -1.49 0.38 -0.54 0.23 0.00 0.00 176.35 175.16 1ufx s LYS 52 N -4.95 0.83 -0.03 1.70 -0.14 -1.26 -5.10 119.74 110.79 1ufx s LYS 52 Ca 0.61 -0.28 -0.30 0.00 -1.36 0.00 0.00 55.97 54.64 1ufx s LYS 52 Cb -0.08 0.37 -0.05 0.00 -1.68 0.00 0.00 37.83 36.39 1ufx s LYS 52 CO 0.41 -0.26 1.46 0.08 -0.76 0.00 0.00 175.35 176.28 1ufx s VAL 53 N -2.00 3.69 0.00 3.17 1.01 -1.26 -3.05 120.40 121.97 1ufx s VAL 53 Ca -0.08 1.01 0.00 0.00 0.00 0.00 0.00 61.98 62.91 1ufx s VAL 53 Cb -0.02 -3.65 0.00 0.00 0.00 0.00 0.00 36.38 32.71 1ufx s VAL 53 CO 0.01 -0.03 0.00 0.61 0.00 0.00 0.00 175.10 175.69 1ufx n GLY 54 N 3.78 1.53 3.45 4.51 0.00 0.53 -5.02 105.19 113.97 1ufx n GLY 54 Ca 0.14 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.91 0.64 -0.22 1.61 3.76 -1.17 -4.53 115.29 113.46 1ufx s HIS 55 Ca 0.00 0.86 -0.03 0.00 -0.15 0.00 0.00 55.06 55.74 1ufx s HIS 55 Cb 0.00 -3.07 0.07 0.00 1.11 0.00 0.00 32.58 30.69 1ufx s HIS 55 CO 0.00 -4.22 0.07 0.08 -0.85 0.00 0.00 174.74 169.83 1ufx s VAL 56 N -2.50 0.35 -0.35 -0.90 1.01 -1.26 0.36 120.40 117.10 1ufx s VAL 56 Ca 0.68 -0.64 -0.29 0.00 0.00 0.00 0.00 61.98 61.74 1ufx s VAL 56 Cb -0.19 -1.02 -0.01 0.00 0.00 0.00 0.00 36.38 35.16 1ufx s VAL 56 CO 0.61 -0.39 1.62 -0.63 0.00 0.00 0.00 175.10 176.31 1ufx s ILE 57 N 1.92 3.68 -0.15 2.22 1.01 -0.36 -3.57 121.20 125.95 1ufx s ILE 57 Ca 0.03 0.70 0.09 0.00 0.00 0.00 0.00 60.65 61.47 1ufx s ILE 57 Cb -0.17 -3.89 -0.23 0.00 0.01 0.00 0.00 42.46 38.19 1ufx s ILE 57 CO -0.16 -0.54 0.24 0.18 0.00 0.00 0.00 174.94 174.66 1ufx n LEU 58 N 9.47 1.30 -3.86 2.97 4.77 0.68 -3.79 117.00 128.52 1ufx n LEU 58 Ca 0.20 0.13 -0.12 0.00 -0.03 0.00 0.00 56.01 56.19 1ufx n LEU 58 Cb 0.47 -0.15 -0.14 0.00 -2.33 0.00 0.00 43.42 41.26 1ufx n LEU 58 CO 0.69 0.61 -0.36 -0.70 -1.33 0.00 0.00 177.39 176.30 1ufx s GLU 59 N -2.54 0.01 -0.22 3.23 2.12 -1.25 -0.13 118.70 119.92 1ufx s GLU 59 Ca -0.15 0.01 -0.00 0.00 0.36 0.00 0.00 54.97 55.19 1ufx s GLU 59 Cb 0.07 -0.03 0.06 0.00 0.26 0.00 0.00 34.13 34.49 1ufx s GLU 59 CO 0.77 -0.01 -0.03 0.08 -0.54 0.00 0.00 175.26 175.53 1ufx s VAL 60 N 0.09 1.25 -1.65 3.70 1.01 0.51 -1.89 120.40 123.43 1ufx s VAL 60 Ca -0.01 -1.01 -0.03 0.00 0.00 0.00 0.00 61.98 60.94 1ufx s VAL 60 Cb -0.01 -1.57 0.00 0.00 0.00 0.00 0.00 36.38 34.81 1ufx s VAL 60 CO -0.00 -0.11 0.33 0.59 0.00 0.00 0.00 175.10 175.91 1ufx n ASN 61 N 4.78 -5.96 0.00 3.32 4.13 -1.01 -1.49 115.26 119.03 1ufx n ASN 61 Ca -0.11 -0.16 0.00 0.00 1.68 0.00 0.00 54.58 55.99 1ufx n ASN 61 Cb 0.45 -4.88 0.00 0.00 -1.54 0.00 0.00 39.78 33.81 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 -1.28 2.96 3.73 7.41 0.00 -1.26 -5.01 105.19 111.74 1ufx n GLY 62 Ca -0.17 -0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 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 4.38 -0.13 0.99 1.02 -0.56 -4.98 118.68 119.40 1ufx s LEU 63 Ca 0.00 2.52 -0.21 0.00 0.02 0.00 0.00 54.13 56.46 1ufx s LEU 63 Cb 0.00 -3.60 -0.03 0.00 0.02 0.00 0.00 46.19 42.57 1ufx s LEU 63 CO 0.00 -0.69 0.63 0.42 0.02 0.00 0.00 176.35 176.72 1ufx s THR 64 N 0.62 5.07 -1.82 5.49 -4.23 -1.26 -0.36 115.64 119.14 1ufx s THR 64 Ca 0.63 1.24 0.25 0.00 -1.18 0.00 0.00 61.69 62.63 1ufx s THR 64 Cb -0.40 -3.96 0.16 0.00 1.34 0.00 0.00 72.50 69.64 1ufx s THR 64 CO 0.36 0.21 1.39 0.18 -0.54 0.00 0.00 174.62 176.21 1ufx n LEU 65 N 4.26 1.36 -0.34 4.79 4.77 0.81 -4.45 117.00 128.20 1ufx n LEU 65 Ca -0.02 -0.43 -0.01 0.00 -0.03 0.00 0.00 56.01 55.51 1ufx n LEU 65 Cb 0.51 -0.08 0.04 0.00 -2.33 0.00 0.00 43.42 41.55 1ufx n LEU 65 CO 0.45 0.26 0.52 -1.14 -1.33 0.00 0.00 177.39 176.14 1ufx n ARG 66 N -0.47 -0.21 -1.61 3.23 0.63 -1.25 0.20 116.66 117.18 1ufx n ARG 66 Ca 0.11 1.36 -0.30 0.00 -0.92 0.00 0.00 57.85 58.10 1ufx n ARG 66 Cb 0.39 -2.02 0.06 0.00 0.45 0.00 0.00 32.46 31.33 1ufx n ARG 66 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1ufx n GLY 67 N -1.42 6.09 3.26 5.14 0.00 -1.26 -4.62 105.19 112.39 1ufx n GLY 67 Ca 0.09 -2.45 -0.29 0.00 0.00 0.00 0.00 46.02 43.37 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 -3.73 1.95 0.30 1.61 -0.14 0.13 -4.94 119.74 114.93 1ufx s LYS 68 Ca 0.59 -0.84 -0.24 0.00 -1.36 0.00 0.00 55.97 54.12 1ufx s LYS 68 Cb 0.47 -1.86 -0.09 0.00 -1.68 0.00 0.00 37.83 34.66 1ufx s LYS 68 CO 0.01 0.49 0.88 -1.21 -0.76 0.00 0.00 175.35 174.76 1ufx s GLU 69 N -0.51 4.47 0.29 1.68 2.02 -1.26 -3.29 118.70 122.10 1ufx s GLU 69 Ca 0.08 1.18 0.14 0.00 0.02 0.00 0.00 54.97 56.39 1ufx s GLU 69 Cb -0.09 -2.80 0.99 0.00 0.10 0.00 0.00 34.13 32.32 1ufx s GLU 69 CO -0.00 0.30 1.26 1.58 0.02 0.00 0.00 175.26 178.42 1ufx n HIS 70 N 0.55 0.85 0.06 1.61 -0.00 -1.25 0.14 115.22 117.18 1ufx n HIS 70 Ca 0.01 0.95 -0.13 0.00 -0.00 0.00 0.00 57.72 58.55 1ufx n HIS 70 Cb 0.51 -1.31 -0.08 0.00 -0.00 0.00 0.00 29.99 29.10 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 -0.12 -0.98 1.57 1.12 -1.91 -1.62 114.38 112.44 1ufx h ARG 71 Ca 0.64 0.01 0.09 0.00 -1.11 0.00 0.00 59.98 59.61 1ufx h ARG 71 Cb 1.64 0.03 -0.08 0.00 -0.01 0.00 0.00 29.97 31.55 1ufx h ARG 71 CO -0.64 0.10 0.62 1.49 -3.11 0.00 0.00 179.97 178.43 1ufx h GLU 72 N -0.33 1.03 0.24 0.20 4.57 0.79 -2.53 114.58 118.55 1ufx h GLU 72 Ca -0.01 -0.06 -0.01 0.00 -1.18 0.00 0.00 59.36 58.09 1ufx h GLU 72 Cb 0.28 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1ufx h GLU 72 CO 0.02 0.68 -0.11 0.00 -1.18 0.00 0.00 179.01 178.42 1ufx h ALA 73 N 1.49 -0.32 -1.04 2.92 0.00 -1.04 -2.27 119.26 119.01 1ufx h ALA 73 Ca 0.46 -0.14 0.36 0.00 0.00 0.00 0.00 54.91 55.59 1ufx h ALA 73 Cb 0.33 0.12 -0.15 0.00 0.00 0.00 0.00 17.79 18.09 1ufx h ALA 73 CO -0.22 -0.58 0.60 0.00 0.00 0.00 0.00 179.25 179.04 1ufx h ALA 74 N 0.21 2.10 -0.06 0.00 0.00 -0.86 0.28 119.26 120.93 1ufx h ALA 74 Ca -0.03 0.19 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1ufx h ALA 74 Cb 0.38 0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1ufx h ALA 74 CO 0.05 -0.75 -0.20 -0.09 0.00 0.00 0.00 179.25 178.26 1ufx h ARG 75 N 0.23 0.24 -0.29 0.00 2.43 -1.32 -2.77 114.38 112.89 1ufx h ARG 75 Ca 0.77 -0.18 0.06 0.00 -0.81 0.00 0.00 59.98 59.82 1ufx h ARG 75 Cb 1.90 0.03 -0.07 0.00 -0.42 0.00 0.00 29.97 31.42 1ufx h ARG 75 CO -0.61 0.81 -0.14 0.82 -1.51 0.00 0.00 179.97 179.33 1ufx h ILE 76 N -0.29 0.56 -0.04 1.20 2.04 0.07 -0.62 117.51 120.43 1ufx h ILE 76 Ca -0.01 0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.87 1ufx h ILE 76 Cb 0.83 0.56 -0.02 0.00 -0.74 0.00 0.00 36.82 37.45 1ufx h ILE 76 CO 0.04 0.00 -0.07 0.40 0.00 0.00 0.00 178.15 178.52 1ufx h ILE 77 N -0.10 0.81 -0.60 -0.67 2.04 -1.20 -2.58 117.51 115.22 1ufx h ILE 77 Ca 0.15 0.00 0.11 0.00 1.00 0.00 0.00 64.86 66.12 1ufx h ILE 77 Cb 0.33 0.81 -0.08 0.00 -0.74 0.00 0.00 36.82 37.14 1ufx h ILE 77 CO -0.35 0.00 0.16 0.00 0.00 0.00 0.00 178.15 177.96 1ufx h ALA 78 N 0.92 0.73 -0.70 1.87 0.00 -1.13 0.29 119.26 121.24 1ufx h ALA 78 Ca 0.04 0.11 0.11 0.00 0.00 0.00 0.00 54.91 55.17 1ufx h ALA 78 Cb 0.16 0.13 -0.05 0.00 0.00 0.00 0.00 17.79 18.03 1ufx h ALA 78 CO -0.10 -0.27 0.47 0.93 0.00 0.00 0.00 179.25 180.28 1ufx h GLU 79 N 0.31 0.50 0.00 0.00 5.08 -0.75 0.30 114.58 120.02 1ufx h GLU 79 Ca 0.31 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.64 1ufx h GLU 79 Cb 0.44 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.57 1ufx h GLU 79 CO -0.37 0.33 0.00 0.00 -1.00 0.00 0.00 179.01 177.98 1ufx h ALA 80 N 1.65 1.00 0.10 3.43 0.00 -0.58 -2.69 119.26 122.17 1ufx h ALA 80 Ca 0.33 0.00 -0.37 0.00 0.00 0.00 0.00 54.91 54.88 1ufx h ALA 80 Cb 0.59 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.35 1ufx h ALA 80 CO -0.11 0.00 -2.07 0.34 0.00 0.00 0.00 179.25 177.41 1ufx n PHE 81 N -2.74 1.03 0.41 0.00 7.35 0.95 -4.50 117.46 119.96 1ufx n PHE 81 Ca 0.01 0.23 -0.16 0.00 -0.76 0.00 0.00 57.45 56.76 1ufx n PHE 81 Cb 0.26 -1.14 -0.08 0.00 0.35 0.00 0.00 39.48 38.87 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 0.06 -1.01 -6.14 -4.13 1.57 -1.12 -3.44 116.57 102.35 1ufx h LYS 82 Ca -0.44 0.07 -0.58 0.00 -1.87 0.00 0.00 60.65 57.83 1ufx h LYS 82 Cb 2.02 0.23 0.20 0.00 0.08 0.00 0.00 32.23 34.75 1ufx h LYS 82 CO 0.06 -0.67 -1.18 -2.37 -0.57 0.00 0.00 179.45 174.71 1ufx n THR 83 N -5.05 0.39 -0.06 -0.16 5.66 -1.03 -4.93 114.28 109.11 1ufx n THR 83 Ca -0.13 -0.48 -0.04 0.00 -3.05 0.00 0.00 64.05 60.35 1ufx n THR 83 Cb 0.41 -0.16 -0.12 0.00 -1.55 0.00 0.00 70.33 68.91 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 1.29 1.26 -0.33 1.09 4.01 -1.26 -4.61 118.16 119.61 1ufx n LYS 84 Ca 0.06 -0.04 -0.05 0.00 -0.51 0.00 0.00 58.31 57.77 1ufx n LYS 84 Cb 0.50 -1.40 -0.02 0.00 -0.51 0.00 0.00 35.03 33.60 1ufx n LYS 84 CO 0.00 0.00 0.00 -0.25 -1.11 0.00 0.00 177.40 176.04 1ufx n ASP 85 N -2.48 -0.68 -4.42 4.39 8.00 -1.26 -4.02 116.55 116.08 1ufx n ASP 85 Ca -0.21 1.44 -0.34 0.00 0.71 0.00 0.00 54.79 56.39 1ufx n ASP 85 Cb 0.89 -0.26 -0.13 0.00 -0.02 0.00 0.00 41.12 41.60 1ufx n ASP 85 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1ufx s ARG 86 N -5.61 3.55 -0.30 -1.24 1.70 -1.26 -5.00 118.95 110.80 1ufx s ARG 86 Ca -0.11 -0.56 -0.02 0.00 -0.47 0.00 0.00 55.73 54.57 1ufx s ARG 86 Cb 0.13 -2.96 0.15 0.00 -0.57 0.00 0.00 34.95 31.70 1ufx s ARG 86 CO 0.55 0.06 2.20 -0.40 -1.08 0.00 0.00 175.30 176.62 1ufx n ASP 87 N 4.07 6.32 -3.31 -2.89 5.75 -1.26 -4.86 116.55 120.37 1ufx n ASP 87 Ca -0.18 -3.00 -0.02 0.00 -0.01 0.00 0.00 54.79 51.58 1ufx n ASP 87 Cb 0.52 -1.11 0.02 0.00 -1.03 0.00 0.00 41.12 39.52 1ufx n ASP 87 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1ufx n TYR 88 N 0.62 -1.21 -3.61 2.11 0.18 -1.26 -2.39 117.16 111.61 1ufx n TYR 88 Ca 0.31 -1.17 -0.16 0.00 1.88 0.00 0.00 57.90 58.76 1ufx n TYR 88 Cb 0.58 0.57 -0.14 0.00 -0.38 0.00 0.00 39.34 39.97 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 -0.35 0.03 -3.48 1.01 0.25 -4.78 121.20 111.81 1ufx s ILE 89 Ca 0.23 0.18 -0.30 0.00 0.00 0.00 0.00 60.65 60.75 1ufx s ILE 89 Cb -0.02 -0.48 -0.06 0.00 0.01 0.00 0.00 42.46 41.90 1ufx s ILE 89 CO 0.05 0.02 1.49 -1.81 0.00 0.00 0.00 174.94 174.69 1ufx s ASP 90 N 2.36 6.76 -0.31 3.58 1.01 -1.26 -2.50 116.67 126.31 1ufx s ASP 90 Ca 0.04 2.25 0.03 0.00 0.71 0.00 0.00 52.55 55.57 1ufx s ASP 90 Cb -0.13 -2.56 0.09 0.00 1.01 0.00 0.00 42.92 41.32 1ufx s ASP 90 CO -0.09 -0.78 0.02 -0.36 0.21 0.00 0.00 175.17 174.17 1ufx s PHE 91 N 2.48 3.21 -0.49 4.23 0.08 -0.49 -2.39 117.98 124.61 1ufx s PHE 91 Ca 0.67 -2.55 -0.23 0.00 0.12 0.00 0.00 56.93 54.94 1ufx s PHE 91 Cb -0.34 -2.41 0.03 0.00 -0.57 0.00 0.00 43.02 39.73 1ufx s PHE 91 CO 0.29 -0.91 0.84 -1.17 -0.10 0.00 0.00 175.22 174.17 1ufx s LEU 92 N 1.10 4.23 0.25 -0.37 2.96 -0.79 -0.90 118.68 125.15 1ufx s LEU 92 Ca 0.05 -0.22 0.11 0.00 -0.22 0.00 0.00 54.13 53.85 1ufx s LEU 92 Cb -0.19 -2.91 -0.05 0.00 0.50 0.00 0.00 46.19 43.54 1ufx s LEU 92 CO -0.10 -1.03 -0.16 0.68 -1.32 0.00 0.00 176.35 174.43 1ufx s VAL 93 N 3.51 2.74 -0.22 1.68 -7.23 -1.01 -0.23 120.40 119.64 1ufx s VAL 93 Ca 0.30 -2.13 -0.04 0.00 -1.81 0.00 0.00 61.98 58.30 1ufx s VAL 93 Cb -0.13 -2.41 0.10 0.00 0.56 0.00 0.00 36.38 34.51 1ufx s VAL 93 CO 0.21 -0.30 0.26 0.28 -0.31 0.00 0.00 175.10 175.24 1ufx s THR 94 N -2.19 -0.38 -0.89 5.32 -1.32 -1.23 -1.07 115.64 113.88 1ufx s THR 94 Ca 0.28 -0.13 -0.25 0.00 -1.21 0.00 0.00 61.69 60.37 1ufx s THR 94 Cb -0.06 -0.72 -0.10 0.00 -1.51 0.00 0.00 72.50 70.10 1ufx s THR 94 CO 0.15 -0.21 2.14 -1.61 -2.21 0.00 0.00 174.62 172.88 1ufx s GLU 95 N 2.37 2.08 0.32 7.08 0.41 -1.26 -4.51 118.70 125.19 1ufx s GLU 95 Ca 0.08 -0.07 -0.29 0.00 -0.41 0.00 0.00 54.97 54.28 1ufx s GLU 95 Cb -0.16 -4.96 -0.10 0.00 -1.78 0.00 0.00 34.13 27.13 1ufx s GLU 95 CO -0.14 -4.00 1.37 -0.06 -0.49 0.00 0.00 175.26 171.94 1ufx s PHE 96 N 12.50 2.96 -1.22 1.61 0.08 -1.26 -4.90 117.98 127.75 1ufx s PHE 96 Ca 0.79 1.29 -0.20 0.00 0.12 0.00 0.00 56.93 58.93 1ufx s PHE 96 Cb -0.08 -3.77 0.03 0.00 -0.57 0.00 0.00 43.02 38.62 1ufx s PHE 96 CO 0.05 -2.23 1.74 -0.80 -0.10 0.00 0.00 175.22 173.88 1ufx s ASN 97 N -0.24 6.34 -0.03 1.36 0.01 -1.26 -4.86 114.94 116.26 1ufx s ASN 97 Ca 0.52 -2.06 -0.29 0.00 -0.71 0.00 0.00 52.86 50.32 1ufx s ASN 97 Cb -0.41 -2.58 0.09 0.00 0.41 0.00 0.00 41.25 38.75 1ufx s ASN 97 CO 0.53 -1.68 0.76 -0.55 -1.51 0.00 0.00 177.10 174.65 1ufx s SER 98 N 4.98 -0.54 0.00 -1.22 0.15 -1.26 -5.17 113.70 110.64 1ufx s SER 98 Ca 0.56 0.42 0.00 0.00 0.70 0.00 0.00 55.95 57.63 1ufx s SER 98 Cb 0.02 0.48 0.00 0.00 -1.71 0.00 0.00 66.02 64.81 1ufx s SER 98 CO 0.06 -0.62 0.00 0.61 1.20 0.00 0.00 173.24 174.49 1ufx n GLY 99 N 0.48 -0.52 3.67 9.45 0.00 -1.26 -5.11 105.19 111.89 1ufx n GLY 99 Ca -0.15 -0.94 -0.42 0.00 0.00 0.00 0.00 46.02 44.51 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 -1.57 4.22 -0.24 1.61 0.04 -1.26 -5.00 135.00 132.80 1ufx s PRO 100 Ca 0.00 2.02 0.02 0.00 0.04 0.00 0.00 61.00 63.08 1ufx s PRO 100 Cb 0.00 -3.82 0.06 0.00 0.04 0.00 0.00 34.50 30.78 1ufx s PRO 100 CO 0.00 -0.74 -0.10 -1.12 0.04 0.00 0.00 177.00 175.08 1ufx s SER 101 N 2.63 4.02 0.41 6.66 0.01 -1.26 -5.11 113.70 121.06 1ufx s SER 101 Ca 0.67 -1.21 0.06 0.00 1.31 0.00 0.00 55.95 56.78 1ufx s SER 101 Cb -0.30 -1.38 -0.07 0.00 0.21 0.00 0.00 66.02 64.48 1ufx s SER 101 CO 0.25 -0.19 0.02 -0.94 0.41 0.00 0.00 173.24 172.80 1ufx s SER 102 N 1.25 3.63 0.00 2.44 1.04 -1.26 -5.33 113.70 115.47 1ufx s SER 102 Ca -0.06 -1.41 0.00 0.00 0.48 0.00 0.00 55.95 54.96 1ufx s SER 102 Cb -0.19 -0.22 0.00 0.00 0.10 0.00 0.00 66.02 65.71 1ufx s SER 102 CO -0.06 -0.53 0.00 0.61 0.98 0.00 0.00 173.24 174.24