#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 0.86 -4.32 1.61 7.64 -1.26 -4.80 113.62 113.35 1ufx n SER 2 Ca 0.00 0.22 -0.38 0.00 1.01 0.00 0.00 58.87 59.72 1ufx n SER 2 Cb 0.00 -1.04 0.02 0.00 -1.01 0.00 0.00 64.21 62.18 1ufx n SER 2 CO 0.00 0.00 0.00 -0.24 -3.01 0.00 0.00 175.04 171.79 1ufx n SER 3 N 10.51 -2.78 0.00 6.43 2.88 -1.26 -4.86 113.62 124.55 1ufx n SER 3 Ca 0.57 0.66 0.00 0.00 -1.33 0.00 0.00 58.87 58.77 1ufx n SER 3 Cb 0.11 -0.97 0.00 0.00 -0.75 0.00 0.00 64.21 62.60 1ufx n SER 3 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufx n GLY 4 N 2.26 0.36 3.12 0.46 0.00 -1.26 -5.13 105.19 105.01 1ufx n GLY 4 Ca 0.09 -1.59 -0.36 0.00 0.00 0.00 0.00 46.02 44.16 1ufx n GLY 4 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1ufx n SER 5 N 0.35 -4.30 -3.89 1.61 3.41 -1.26 -5.02 113.62 104.52 1ufx n SER 5 Ca 0.00 0.15 -0.08 0.00 -0.26 0.00 0.00 58.87 58.68 1ufx n SER 5 Cb 0.00 -0.83 -0.04 0.00 -0.26 0.00 0.00 64.21 63.09 1ufx n SER 5 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1ufx s SER 6 N -1.30 -0.20 0.04 4.04 0.01 -1.26 -5.14 113.70 109.90 1ufx s SER 6 Ca 0.44 -0.70 0.00 0.00 1.31 0.00 0.00 55.95 57.00 1ufx s SER 6 Cb -0.13 0.64 0.00 0.00 0.21 0.00 0.00 66.02 66.75 1ufx s SER 6 CO 0.75 -1.21 0.00 0.61 0.41 0.00 0.00 173.24 173.80 1ufx n GLY 7 N -0.41 -3.41 3.19 3.44 0.00 -1.26 -4.96 105.19 101.79 1ufx n GLY 7 Ca -0.04 -0.97 -0.37 0.00 0.00 0.00 0.00 46.02 44.64 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 -1.34 3.60 -0.13 2.61 2.01 0.59 -4.97 115.64 118.00 1ufx s THR 8 Ca 0.00 -1.62 -0.29 0.00 0.31 0.00 0.00 61.69 60.09 1ufx s THR 8 Cb 0.00 -3.26 -0.05 0.00 0.01 0.00 0.00 72.50 69.21 1ufx s THR 8 CO 0.00 -0.47 1.75 -0.22 -0.69 0.00 0.00 174.62 174.99 1ufx s LEU 9 N 1.28 4.05 -0.40 4.42 1.98 -1.26 -2.67 118.68 126.08 1ufx s LEU 9 Ca 0.03 1.99 -0.06 0.00 -2.89 0.00 0.00 54.13 53.20 1ufx s LEU 9 Cb -0.22 -3.53 0.08 0.00 0.66 0.00 0.00 46.19 43.18 1ufx s LEU 9 CO -0.01 -1.21 0.20 -0.69 -1.89 0.00 0.00 176.35 172.75 1ufx s VAL 10 N 5.11 3.72 -0.40 1.68 1.01 -0.08 -4.94 120.40 126.50 1ufx s VAL 10 Ca 0.78 -1.62 -0.28 0.00 0.00 0.00 0.00 61.98 60.86 1ufx s VAL 10 Cb -0.31 -3.34 0.02 0.00 0.00 0.00 0.00 36.38 32.75 1ufx s VAL 10 CO 0.32 -0.50 1.07 -0.60 0.00 0.00 0.00 175.10 175.38 1ufx s ARG 11 N 1.30 3.85 -0.43 2.72 3.52 -1.26 -0.25 118.95 128.40 1ufx s ARG 11 Ca 0.03 0.72 -0.11 0.00 -0.13 0.00 0.00 55.73 56.25 1ufx s ARG 11 Cb -0.22 -3.83 0.08 0.00 -1.56 0.00 0.00 34.95 29.41 1ufx s ARG 11 CO -0.01 -1.14 0.29 0.08 -0.81 0.00 0.00 175.30 173.71 1ufx s VAL 12 N 3.98 4.44 0.11 7.11 1.01 -0.92 -4.95 120.40 131.19 1ufx s VAL 12 Ca 0.45 -1.32 -0.31 0.00 0.00 0.00 0.00 61.98 60.80 1ufx s VAL 12 Cb -0.10 -3.70 -0.07 0.00 0.00 0.00 0.00 36.38 32.51 1ufx s VAL 12 CO 0.24 -0.52 1.31 -0.75 0.00 0.00 0.00 175.10 175.37 1ufx s LYS 13 N 1.47 4.38 -0.65 2.72 2.36 -1.26 -1.30 119.74 127.46 1ufx s LYS 13 Ca 0.03 1.96 -0.28 0.00 -2.55 0.00 0.00 55.97 55.13 1ufx s LYS 13 Cb -0.23 -3.27 -0.29 0.00 -1.05 0.00 0.00 37.83 32.99 1ufx s LYS 13 CO 0.03 -0.33 1.89 1.63 1.55 0.00 0.00 175.35 180.12 1ufx n LYS 14 N 3.68 0.18 -0.06 4.03 5.02 -0.83 -4.47 118.16 125.70 1ufx n LYS 14 Ca 0.10 -1.47 -0.21 0.00 -2.02 0.00 0.00 58.31 54.70 1ufx n LYS 14 Cb 0.44 -3.33 -0.13 0.00 -0.02 0.00 0.00 35.03 31.99 1ufx n LYS 14 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1ufx n SER 15 N 14.96 2.03 -4.33 4.39 2.88 -1.26 -4.97 113.62 127.32 1ufx n SER 15 Ca 0.44 0.16 -0.29 0.00 -1.33 0.00 0.00 58.87 57.85 1ufx n SER 15 Cb 0.45 -0.76 0.22 0.00 -0.75 0.00 0.00 64.21 63.37 1ufx n SER 15 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ufx s ALA 16 N -2.51 0.44 -0.00 -1.46 0.00 -1.26 -4.99 121.76 111.98 1ufx s ALA 16 Ca -0.28 -0.53 -0.17 0.00 0.00 0.00 0.00 51.96 50.98 1ufx s ALA 16 Cb 0.08 -3.06 -0.34 0.00 0.00 0.00 0.00 23.12 19.80 1ufx s ALA 16 CO 0.67 -3.37 0.92 0.00 0.00 0.00 0.00 175.76 173.97 1ufx h ALA 17 N -2.34 -0.10 -3.04 0.00 0.00 -1.93 -3.46 119.26 108.39 1ufx h ALA 17 Ca -0.53 -0.86 -0.22 0.00 0.00 0.00 0.00 54.91 53.30 1ufx h ALA 17 Cb 1.33 0.20 -0.31 0.00 0.00 0.00 0.00 17.79 19.01 1ufx h ALA 17 CO 0.49 0.66 -0.53 0.95 0.00 0.00 0.00 179.25 180.81 1ufx s THR 18 N -2.55 -0.13 0.28 0.00 -4.23 -1.26 -5.07 115.64 102.67 1ufx s THR 18 Ca -0.11 0.20 -0.30 0.00 -1.18 0.00 0.00 61.69 60.30 1ufx s THR 18 Cb 0.03 -0.36 -0.13 0.00 1.34 0.00 0.00 72.50 73.38 1ufx s THR 18 CO 0.90 0.08 1.32 -0.11 -0.54 0.00 0.00 174.62 176.27 1ufx n LEU 19 N 4.54 3.09 -3.55 4.79 7.94 -1.26 -4.09 117.00 128.46 1ufx n LEU 19 Ca -0.20 1.17 -0.29 0.00 -1.11 0.00 0.00 56.01 55.58 1ufx n LEU 19 Cb 0.52 -1.43 -0.12 0.00 0.53 0.00 0.00 43.42 42.92 1ufx n LEU 19 CO 0.12 -0.60 -0.28 -0.83 -1.11 0.00 0.00 177.39 174.69 1ufx s GLY 20 N -0.01 1.27 -0.00 -3.96 0.00 -1.26 -4.88 107.32 98.47 1ufx s GLY 20 Ca 0.63 -2.29 -0.02 0.00 0.00 0.00 0.00 44.72 43.04 1ufx s GLY 20 CO 0.55 1.88 0.04 -0.26 0.00 0.00 0.00 173.10 175.31 1ufx s ILE 21 N 0.54 0.04 0.06 0.90 -4.36 -1.26 -1.69 121.20 115.42 1ufx s ILE 21 Ca 0.21 -0.35 0.09 0.00 -0.26 0.00 0.00 60.65 60.34 1ufx s ILE 21 Cb -0.17 -0.17 -0.03 0.00 1.25 0.00 0.00 42.46 43.33 1ufx s ILE 21 CO -0.04 -0.19 -0.25 0.00 0.24 0.00 0.00 174.94 174.70 1ufx s ALA 22 N -0.58 2.10 0.29 2.27 0.00 0.72 -4.98 121.76 121.58 1ufx s ALA 22 Ca -0.06 -1.23 0.04 0.00 0.00 0.00 0.00 51.96 50.71 1ufx s ALA 22 Cb -0.04 -0.41 -0.03 0.00 0.00 0.00 0.00 23.12 22.63 1ufx s ALA 22 CO -0.00 0.48 0.24 0.96 0.00 0.00 0.00 175.76 177.45 1ufx s ILE 23 N -0.85 0.00 0.24 0.00 -4.36 -1.26 -1.45 121.20 113.51 1ufx s ILE 23 Ca 0.10 -1.97 -0.05 0.00 -0.26 0.00 0.00 60.65 58.47 1ufx s ILE 23 Cb -0.10 -2.50 0.02 0.00 1.25 0.00 0.00 42.46 41.13 1ufx s ILE 23 CO 0.03 0.00 0.39 -1.84 0.24 0.00 0.00 174.94 173.76 1ufx n GLU 24 N -0.51 0.56 0.00 0.37 0.28 -0.83 -4.82 120.64 115.70 1ufx n GLU 24 Ca 0.05 -1.64 0.00 0.00 -0.16 0.00 0.00 57.16 55.42 1ufx n GLU 24 Cb 0.63 1.74 0.00 0.00 1.43 0.00 0.00 31.44 35.25 1ufx n GLU 24 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 177.13 177.38 1ufx n GLY 25 N -0.36 0.01 0.00 -1.84 0.00 -1.26 -2.45 105.19 99.29 1ufx n GLY 25 Ca -0.02 -1.32 0.00 0.00 0.00 0.00 0.00 46.02 44.68 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 4.00 0.66 -0.02 0.00 -0.37 -3.37 105.19 106.10 1ufx n GLY 26 Ca 0.00 -1.59 0.48 0.00 0.00 0.00 0.00 46.02 44.91 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 3.65 0.64 4.61 0.00 -1.06 0.21 119.26 127.31 1ufx h ALA 27 Ca 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 1ufx h ALA 27 Cb 0.00 0.13 0.01 0.00 0.00 0.00 0.00 17.79 17.93 1ufx h ALA 27 CO 0.00 -2.18 -0.31 -0.97 0.00 0.00 0.00 179.25 175.80 1ufx h ASN 28 N 0.00 -0.73 -4.37 0.00 -1.24 -1.86 -3.45 115.58 103.94 1ufx h ASN 28 Ca 0.83 -0.01 -0.50 0.00 0.71 0.00 0.00 56.30 57.33 1ufx h ASN 28 Cb 3.38 0.19 0.09 0.00 0.73 0.00 0.00 38.32 42.70 1ufx h ASN 28 CO -0.01 -0.45 0.38 0.28 -1.29 0.00 0.00 177.43 176.35 1ufx s THR 29 N -5.55 3.78 0.63 -3.57 -1.32 0.73 -4.87 115.64 105.47 1ufx s THR 29 Ca -0.17 0.58 0.20 0.00 -1.21 0.00 0.00 61.69 61.09 1ufx s THR 29 Cb 0.03 -3.44 0.26 0.00 -1.51 0.00 0.00 72.50 67.83 1ufx s THR 29 CO 0.57 -0.75 1.41 -0.09 -2.21 0.00 0.00 174.62 173.55 1ufx h ARG 30 N -0.71 0.00 -5.72 7.08 1.12 -1.86 -3.35 114.38 110.95 1ufx h ARG 30 Ca -0.45 0.00 -0.63 0.00 -1.11 0.00 0.00 59.98 57.79 1ufx h ARG 30 Cb 1.23 0.00 -0.13 0.00 -0.01 0.00 0.00 29.97 31.06 1ufx h ARG 30 CO 0.60 0.00 0.31 -1.14 -3.11 0.00 0.00 179.97 176.64 1ufx s GLN 31 N -4.29 3.46 -0.02 0.20 2.00 -1.26 -4.94 119.66 114.81 1ufx s GLN 31 Ca -0.02 -0.07 -0.25 0.00 -2.00 0.00 0.00 55.36 53.01 1ufx s GLN 31 Cb 0.09 -3.91 -0.20 0.00 0.80 0.00 0.00 33.01 29.79 1ufx s GLN 31 CO 0.32 -1.04 1.27 -1.00 -0.50 0.00 0.00 175.29 174.34 1ufx h PRO 32 N 8.86 0.04 -6.19 1.67 0.13 -1.74 -0.97 132.00 133.81 1ufx h PRO 32 Ca -0.25 -0.02 -0.54 0.00 -0.87 0.00 0.00 66.00 64.32 1ufx h PRO 32 Cb 1.09 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.20 1ufx h PRO 32 CO 0.94 0.52 -0.36 -0.51 -0.23 0.00 0.00 178.00 178.35 1ufx s LEU 33 N -9.21 4.25 0.43 1.56 2.01 -1.26 -2.98 118.68 113.48 1ufx s LEU 33 Ca -0.16 0.36 -0.24 0.00 0.01 0.00 0.00 54.13 54.10 1ufx s LEU 33 Cb 0.02 -3.12 -0.08 0.00 0.01 0.00 0.00 46.19 43.02 1ufx s LEU 33 CO 0.68 -0.02 1.18 -2.16 1.01 0.00 0.00 176.35 177.03 1ufx s PRO 34 N -3.30 3.88 -0.08 1.29 0.04 -1.25 -4.43 135.00 131.15 1ufx s PRO 34 Ca 0.38 1.82 0.04 0.00 0.04 0.00 0.00 61.00 63.28 1ufx s PRO 34 Cb -0.11 -2.53 -0.00 0.00 0.04 0.00 0.00 34.50 31.90 1ufx s PRO 34 CO 0.29 -0.46 -0.22 0.50 0.04 0.00 0.00 177.00 177.15 1ufx s ARG 35 N -2.52 2.62 -0.09 4.56 3.52 -1.03 -1.45 118.95 124.57 1ufx s ARG 35 Ca 0.61 -0.79 -0.29 0.00 -0.13 0.00 0.00 55.73 55.13 1ufx s ARG 35 Cb -0.30 -2.06 -0.06 0.00 -1.56 0.00 0.00 34.95 30.97 1ufx s ARG 35 CO 0.37 0.20 1.80 0.42 -0.81 0.00 0.00 175.30 177.28 1ufx s ILE 36 N 0.27 3.39 -0.19 4.11 1.01 0.15 -1.96 121.20 127.97 1ufx s ILE 36 Ca -0.14 0.45 0.09 0.00 0.00 0.00 0.00 60.65 61.05 1ufx s ILE 36 Cb -0.16 -3.34 -0.18 0.00 0.01 0.00 0.00 42.46 38.79 1ufx s ILE 36 CO 0.07 -0.10 -0.06 1.33 0.00 0.00 0.00 174.94 176.18 1ufx n VAL 37 N 6.01 1.21 -3.80 2.92 0.24 -0.53 -0.52 118.33 123.86 1ufx n VAL 37 Ca 0.20 -0.61 -0.13 0.00 -2.04 0.00 0.00 64.34 61.76 1ufx n VAL 37 Cb 0.43 -0.89 -0.14 0.00 -1.47 0.00 0.00 33.84 31.77 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 -2.42 -0.02 -0.33 3.34 2.01 -1.21 -4.80 115.64 112.20 1ufx s THR 38 Ca -0.18 0.09 0.04 0.00 0.31 0.00 0.00 61.69 61.94 1ufx s THR 38 Cb 0.06 -0.16 0.10 0.00 0.01 0.00 0.00 72.50 72.51 1ufx s THR 38 CO 0.60 0.04 0.04 -0.63 -0.69 0.00 0.00 174.62 173.98 1ufx s ILE 39 N 0.56 2.17 0.24 1.82 1.01 -1.26 -0.20 121.20 125.53 1ufx s ILE 39 Ca -0.04 -2.24 -0.31 0.00 0.00 0.00 0.00 60.65 58.06 1ufx s ILE 39 Cb -0.06 -2.59 -0.14 0.00 0.01 0.00 0.00 42.46 39.68 1ufx s ILE 39 CO -0.02 -0.57 1.34 0.00 0.00 0.00 0.00 174.94 175.68 1ufx n GLN 40 N 4.30 1.86 -0.09 2.79 6.02 -0.68 -4.89 117.38 126.69 1ufx n GLN 40 Ca 0.03 0.66 -0.10 0.00 -0.01 0.00 0.00 57.00 57.58 1ufx n GLN 40 Cb 0.42 -2.27 -0.03 0.00 1.02 0.00 0.00 30.24 29.38 1ufx n GLN 40 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 1ufx h ARG 41 N 3.85 0.43 -2.59 -1.09 3.08 -1.98 -3.18 114.38 112.91 1ufx h ARG 41 Ca -0.45 -0.08 -0.56 0.00 0.07 0.00 0.00 59.98 58.97 1ufx h ARG 41 Cb 1.29 -0.07 -0.05 0.00 0.08 0.00 0.00 29.97 31.22 1ufx h ARG 41 CO 0.73 0.45 2.23 0.41 -1.07 0.00 0.00 179.97 182.72 1ufx n GLY 42 N -0.75 4.21 3.07 0.04 0.00 -1.26 -4.09 105.19 106.41 1ufx n GLY 42 Ca -0.02 -1.60 -0.09 0.00 0.00 0.00 0.00 46.02 44.30 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 1.53 0.48 0.39 -0.02 0.00 -1.20 -4.65 107.32 103.85 1ufx s GLY 43 Ca 0.65 -1.01 0.10 0.00 0.00 0.00 0.00 44.72 44.46 1ufx s GLY 43 CO -0.07 -1.10 1.94 1.48 0.00 0.00 0.00 173.10 175.34 1ufx h SER 44 N 3.70 0.54 0.26 1.64 4.64 -1.89 0.16 113.55 122.60 1ufx h SER 44 Ca -0.34 0.02 -0.01 0.00 -0.47 0.00 0.00 61.79 60.98 1ufx h SER 44 Cb 1.17 -0.09 0.00 0.00 -0.31 0.00 0.00 62.40 63.17 1ufx h SER 44 CO 0.55 0.31 -0.13 0.00 -0.87 0.00 0.00 176.83 176.70 1ufx h ALA 45 N 1.63 -0.88 -0.46 5.18 0.00 -1.90 -3.10 119.26 119.74 1ufx h ALA 45 Ca 0.35 -0.08 0.07 0.00 0.00 0.00 0.00 54.91 55.25 1ufx h ALA 45 Cb 0.55 0.14 -0.06 0.00 0.00 0.00 0.00 17.79 18.41 1ufx h ALA 45 CO -0.12 -0.85 0.10 1.25 0.00 0.00 0.00 179.25 179.62 1ufx h HIS 46 N -0.43 0.16 -0.98 0.00 6.17 -1.70 -1.89 115.15 116.48 1ufx h HIS 46 Ca -0.04 0.03 0.30 0.00 0.71 0.00 0.00 60.37 61.37 1ufx h HIS 46 Cb 0.27 -0.00 -0.18 0.00 2.52 0.00 0.00 27.41 30.02 1ufx h HIS 46 CO 0.12 0.01 0.12 -1.71 0.71 0.00 0.00 177.93 177.18 1ufx n ASN 47 N -5.10 -0.03 -0.07 3.26 5.15 0.54 0.73 115.26 119.74 1ufx n ASN 47 Ca 0.04 1.66 -0.13 0.00 -0.60 0.00 0.00 54.58 55.55 1ufx n ASN 47 Cb 0.21 -0.64 -0.06 0.00 -0.53 0.00 0.00 39.78 38.77 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1ufx n GLY 49 N 0.09 2.87 0.31 0.00 0.00 0.22 -4.85 105.19 103.83 1ufx n GLY 49 Ca -0.05 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.10 1ufx n GLY 49 CO 0.00 0.00 0.00 1.46 0.00 0.00 0.00 173.32 174.78 1ufx h GLN 50 N 0.68 0.18 -7.68 1.61 1.08 -1.84 -3.40 115.11 105.74 1ufx h GLN 50 Ca 0.00 -0.01 -0.46 0.00 -1.45 0.00 0.00 58.65 56.73 1ufx h GLN 50 Cb 0.00 -0.04 0.13 0.00 -0.05 0.00 0.00 27.48 27.52 1ufx h GLN 50 CO 0.00 0.12 0.39 -0.51 -0.95 0.00 0.00 178.83 177.88 1ufx s LEU 51 N -10.68 2.67 0.21 1.46 1.43 -1.26 -5.11 118.68 107.40 1ufx s LEU 51 Ca -0.12 0.41 -0.11 0.00 -1.03 0.00 0.00 54.13 53.28 1ufx s LEU 51 Cb 0.26 -2.66 -0.01 0.00 0.03 0.00 0.00 46.19 43.82 1ufx s LEU 51 CO 0.77 -2.34 0.38 -0.54 0.23 0.00 0.00 176.35 174.86 1ufx s LYS 52 N -5.70 1.37 -0.19 1.70 1.02 -1.26 -5.00 119.74 111.68 1ufx s LYS 52 Ca 0.69 -1.23 -0.29 0.00 0.02 0.00 0.00 55.97 55.16 1ufx s LYS 52 Cb -0.07 0.43 -0.00 0.00 -0.52 0.00 0.00 37.83 37.67 1ufx s LYS 52 CO 0.51 -0.54 1.12 0.08 -0.92 0.00 0.00 175.35 175.60 1ufx s VAL 53 N -4.00 4.53 0.00 3.17 1.01 -1.26 -3.40 120.40 120.45 1ufx s VAL 53 Ca 0.21 1.85 0.00 0.00 0.00 0.00 0.00 61.98 64.04 1ufx s VAL 53 Cb 0.01 -4.19 0.00 0.00 0.00 0.00 0.00 36.38 32.20 1ufx s VAL 53 CO 0.05 -0.15 0.00 0.61 0.00 0.00 0.00 175.10 175.61 1ufx n GLY 54 N 3.41 1.25 3.49 4.51 0.00 0.32 -5.01 105.19 113.16 1ufx n GLY 54 Ca 0.12 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.85 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 -1.84 0.55 -0.21 1.61 3.76 -1.22 -4.55 115.29 113.39 1ufx s HIS 55 Ca 0.00 0.73 -0.04 0.00 -0.15 0.00 0.00 55.06 55.60 1ufx s HIS 55 Cb 0.00 -3.17 0.07 0.00 1.11 0.00 0.00 32.58 30.59 1ufx s HIS 55 CO 0.00 -4.12 0.08 0.08 -0.85 0.00 0.00 174.74 169.93 1ufx s VAL 56 N -2.64 0.14 -0.35 -0.90 1.01 -1.26 0.35 120.40 116.74 1ufx s VAL 56 Ca 0.69 -0.45 -0.29 0.00 0.00 0.00 0.00 61.98 61.93 1ufx s VAL 56 Cb -0.16 -0.84 -0.00 0.00 0.00 0.00 0.00 36.38 35.38 1ufx s VAL 56 CO 0.59 -0.37 1.53 -0.63 0.00 0.00 0.00 175.10 176.22 1ufx s ILE 57 N 2.02 3.79 -0.13 2.22 1.01 -0.53 -3.45 121.20 126.13 1ufx s ILE 57 Ca 0.03 0.83 0.18 0.00 0.00 0.00 0.00 60.65 61.69 1ufx s ILE 57 Cb -0.16 -3.98 -0.24 0.00 0.01 0.00 0.00 42.46 38.09 1ufx s ILE 57 CO -0.15 -0.57 0.41 0.18 0.00 0.00 0.00 174.94 174.82 1ufx n LEU 58 N 9.00 0.28 -3.81 2.97 4.77 0.60 -3.79 117.00 127.02 1ufx n LEU 58 Ca 0.18 0.13 -0.12 0.00 -0.03 0.00 0.00 56.01 56.17 1ufx n LEU 58 Cb 0.47 0.24 -0.10 0.00 -2.33 0.00 0.00 43.42 41.70 1ufx n LEU 58 CO 0.68 0.27 -0.08 -0.70 -1.33 0.00 0.00 177.39 176.24 1ufx s GLU 59 N -2.87 0.53 -0.14 3.23 2.12 -1.24 -0.16 118.70 120.16 1ufx s GLU 59 Ca -0.07 -0.19 -0.04 0.00 0.36 0.00 0.00 54.97 55.03 1ufx s GLU 59 Cb 0.09 0.23 0.07 0.00 0.26 0.00 0.00 34.13 34.77 1ufx s GLU 59 CO 0.84 -0.13 0.16 0.08 -0.54 0.00 0.00 175.26 175.67 1ufx s VAL 60 N -1.11 -0.23 -1.54 3.70 1.01 0.74 -1.98 120.40 120.99 1ufx s VAL 60 Ca -0.12 0.07 -0.01 0.00 0.00 0.00 0.00 61.98 61.91 1ufx s VAL 60 Cb -0.06 -0.49 0.00 0.00 0.00 0.00 0.00 36.38 35.84 1ufx s VAL 60 CO 0.02 -0.08 0.18 -3.20 0.00 0.00 0.00 175.10 172.03 1ufx n ASN 61 N 5.31 -5.51 0.00 3.32 2.85 -1.13 -1.85 115.26 118.24 1ufx n ASN 61 Ca -0.05 -0.10 0.00 0.00 -0.11 0.00 0.00 54.58 54.32 1ufx n ASN 61 Cb 0.50 -4.49 0.00 0.00 1.24 0.00 0.00 39.78 37.02 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 -1.16 2.85 3.65 8.20 0.00 -1.26 -5.01 105.19 112.45 1ufx n GLY 62 Ca -0.18 -0.04 -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 4.02 0.24 0.99 1.02 -0.77 -5.01 118.68 119.16 1ufx s LEU 63 Ca 0.00 1.29 -0.30 0.00 0.02 0.00 0.00 54.13 55.15 1ufx s LEU 63 Cb 0.00 -3.54 -0.09 0.00 0.02 0.00 0.00 46.19 42.58 1ufx s LEU 63 CO 0.00 -0.83 1.01 0.28 0.02 0.00 0.00 176.35 176.84 1ufx s THR 64 N 3.61 3.88 -1.20 5.49 -1.32 -1.26 -0.19 115.64 124.65 1ufx s THR 64 Ca 0.48 1.83 0.09 0.00 -1.21 0.00 0.00 61.69 62.89 1ufx s THR 64 Cb -0.16 -4.17 0.39 0.00 -1.51 0.00 0.00 72.50 67.06 1ufx s THR 64 CO 0.14 0.41 1.20 0.18 -2.21 0.00 0.00 174.62 174.34 1ufx n LEU 65 N 1.59 2.85 -4.75 9.08 4.77 0.77 -4.93 117.00 126.38 1ufx n LEU 65 Ca -0.01 -1.44 -0.41 0.00 -0.03 0.00 0.00 56.01 54.12 1ufx n LEU 65 Cb 0.46 -0.45 -0.01 0.00 -2.33 0.00 0.00 43.42 41.09 1ufx n LEU 65 CO 0.52 0.47 1.24 -0.13 -1.33 0.00 0.00 177.39 178.16 1ufx s ARG 66 N -1.73 4.12 -2.00 3.23 0.52 -1.26 -1.69 118.95 120.14 1ufx s ARG 66 Ca 0.27 2.58 0.00 0.00 -0.52 0.00 0.00 55.73 58.06 1ufx s ARG 66 Cb 0.18 -3.02 0.00 0.00 0.52 0.00 0.00 34.95 32.63 1ufx s ARG 66 CO 0.12 -0.63 0.00 0.41 0.02 0.00 0.00 175.30 175.22 1ufx n GLY 67 N 2.05 0.82 3.62 -3.53 0.00 -1.26 -4.97 105.19 101.92 1ufx n GLY 67 Ca 0.08 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.81 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 -4.35 2.28 0.12 1.61 -0.14 -0.68 -4.73 119.74 113.84 1ufx s LYS 68 Ca 0.00 -1.03 -0.14 0.00 -1.36 0.00 0.00 55.97 53.44 1ufx s LYS 68 Cb 0.00 -2.36 -0.07 0.00 -1.68 0.00 0.00 37.83 33.73 1ufx s LYS 68 CO 0.00 0.49 0.53 -1.21 -0.76 0.00 0.00 175.35 174.40 1ufx s GLU 69 N -2.47 3.98 0.29 1.68 2.02 -1.26 -1.24 118.70 121.71 1ufx s GLU 69 Ca 0.24 0.48 0.05 0.00 0.02 0.00 0.00 54.97 55.77 1ufx s GLU 69 Cb -0.11 -2.99 0.81 0.00 0.10 0.00 0.00 34.13 31.94 1ufx s GLU 69 CO 0.16 0.52 1.43 1.58 0.02 0.00 0.00 175.26 178.98 1ufx n HIS 70 N 0.99 0.68 -0.25 1.61 -0.00 -1.22 0.23 115.22 117.26 1ufx n HIS 70 Ca -0.07 1.10 -0.03 0.00 -0.00 0.00 0.00 57.72 58.72 1ufx n HIS 70 Cb 0.52 -1.25 0.14 0.00 -0.00 0.00 0.00 29.99 29.40 1ufx n HIS 70 CO 0.00 0.00 0.00 0.07 -0.00 0.00 0.00 176.34 176.41 1ufx h ARG 71 N 0.00 1.08 -0.45 1.57 -0.00 -1.93 -1.39 114.38 113.26 1ufx h ARG 71 Ca 0.60 -0.16 -0.10 0.00 -0.00 0.00 0.00 59.98 60.33 1ufx h ARG 71 Cb 1.32 -0.20 -0.02 0.00 -0.00 0.00 0.00 29.97 31.08 1ufx h ARG 71 CO -0.83 0.84 -0.12 1.49 -0.00 0.00 0.00 179.97 181.35 1ufx h GLU 72 N 1.07 0.82 -0.12 0.08 4.57 0.24 -3.13 114.58 118.11 1ufx h GLU 72 Ca 0.26 -0.28 -0.03 0.00 -1.18 0.00 0.00 59.36 58.13 1ufx h GLU 72 Cb 0.12 -0.06 -0.00 0.00 -0.16 0.00 0.00 28.75 28.64 1ufx h GLU 72 CO -0.03 0.90 -0.03 0.00 -1.18 0.00 0.00 179.01 178.66 1ufx h ALA 73 N 1.13 0.16 -1.18 2.92 0.00 -0.69 -2.68 119.26 118.91 1ufx h ALA 73 Ca 0.12 -0.23 0.34 0.00 0.00 0.00 0.00 54.91 55.14 1ufx h ALA 73 Cb 0.62 -0.04 -0.08 0.00 0.00 0.00 0.00 17.79 18.28 1ufx h ALA 73 CO 0.04 -0.09 0.80 0.00 0.00 0.00 0.00 179.25 180.00 1ufx h ALA 74 N 0.68 2.70 0.09 0.00 0.00 -1.22 0.23 119.26 121.75 1ufx h ALA 74 Ca 0.03 0.03 -0.20 0.00 0.00 0.00 0.00 54.91 54.77 1ufx h ALA 74 Cb 0.46 0.09 0.02 0.00 0.00 0.00 0.00 17.79 18.35 1ufx h ALA 74 CO 0.01 -1.14 -0.84 -0.09 0.00 0.00 0.00 179.25 177.20 1ufx h ARG 75 N 0.18 0.42 -0.26 0.00 2.43 -1.50 -2.84 114.38 112.80 1ufx h ARG 75 Ca 0.64 -0.56 0.02 0.00 -0.81 0.00 0.00 59.98 59.27 1ufx h ARG 75 Cb 2.07 0.19 -0.02 0.00 -0.42 0.00 0.00 29.97 31.78 1ufx h ARG 75 CO -0.21 1.22 0.12 0.82 -1.51 0.00 0.00 179.97 180.42 1ufx h ILE 76 N -0.12 0.98 0.26 1.20 2.04 -0.29 -0.96 117.51 120.62 1ufx h ILE 76 Ca -0.13 -0.09 -0.01 0.00 1.00 0.00 0.00 64.86 65.63 1ufx h ILE 76 Cb 1.59 0.70 0.00 0.00 -0.74 0.00 0.00 36.82 38.37 1ufx h ILE 76 CO 0.16 0.05 -0.13 0.40 0.00 0.00 0.00 178.15 178.63 1ufx h ILE 77 N 0.26 0.76 -0.71 -0.67 2.04 -1.16 -2.72 117.51 115.31 1ufx h ILE 77 Ca 0.11 -0.13 0.13 0.00 1.00 0.00 0.00 64.86 65.96 1ufx h ILE 77 Cb 0.04 0.84 -0.09 0.00 -0.74 0.00 0.00 36.82 36.87 1ufx h ILE 77 CO -0.08 0.03 0.27 0.00 0.00 0.00 0.00 178.15 178.37 1ufx h ALA 78 N 0.30 0.97 -0.32 1.87 0.00 -1.36 0.15 119.26 120.86 1ufx h ALA 78 Ca -0.04 0.11 0.06 0.00 0.00 0.00 0.00 54.91 55.04 1ufx h ALA 78 Cb 0.32 0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.18 1ufx h ALA 78 CO 0.06 -0.20 0.22 0.93 0.00 0.00 0.00 179.25 180.26 1ufx h GLU 79 N 0.43 0.15 0.00 0.00 4.39 -0.98 0.90 114.58 119.47 1ufx h GLU 79 Ca 0.38 -0.01 -0.07 0.00 0.34 0.00 0.00 59.36 60.01 1ufx h GLU 79 Cb 0.55 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.15 1ufx h GLU 79 CO -0.38 0.10 -0.32 0.00 -1.16 0.00 0.00 179.01 177.26 1ufx h ALA 80 N 1.83 1.01 0.18 3.43 0.00 -0.41 -2.93 119.26 122.38 1ufx h ALA 80 Ca 0.15 -0.29 -0.35 0.00 0.00 0.00 0.00 54.91 54.42 1ufx h ALA 80 Cb 0.38 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.13 1ufx h ALA 80 CO -0.02 0.40 -1.73 0.35 0.00 0.00 0.00 179.25 178.24 1ufx h PHE 81 N 0.00 0.69 0.55 0.00 3.57 -0.58 -3.38 116.94 117.79 1ufx h PHE 81 Ca -0.00 -0.51 -0.02 0.00 3.53 0.00 0.00 57.97 60.97 1ufx h PHE 81 Cb 0.83 -0.03 -0.01 0.00 2.79 0.00 0.00 35.95 39.53 1ufx h PHE 81 CO 0.00 1.68 -0.42 0.87 -2.23 0.00 0.00 178.31 178.20 1ufx h LYS 82 N 0.07 -0.92 -6.05 1.11 1.57 -1.14 -3.43 116.57 107.78 1ufx h LYS 82 Ca -0.35 0.06 -0.63 0.00 -1.87 0.00 0.00 60.65 57.87 1ufx h LYS 82 Cb 2.07 0.21 0.15 0.00 0.08 0.00 0.00 32.23 34.74 1ufx h LYS 82 CO 0.17 -0.61 -0.81 -2.37 -0.57 0.00 0.00 179.45 175.26 1ufx n THR 83 N -5.54 1.00 -0.05 -0.16 5.66 -1.11 -4.90 114.28 109.18 1ufx n THR 83 Ca -0.12 -0.50 0.00 0.00 -3.05 0.00 0.00 64.05 60.38 1ufx n THR 83 Cb 0.43 -0.08 -0.16 0.00 -1.55 0.00 0.00 70.33 68.96 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 1.18 0.67 -0.16 1.09 2.85 -1.26 -4.57 118.16 117.97 1ufx n LYS 84 Ca 0.12 -0.09 -0.08 0.00 -1.05 0.00 0.00 58.31 57.21 1ufx n LYS 84 Cb 0.38 -1.53 -0.06 0.00 -0.65 0.00 0.00 35.03 33.17 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 -0.05 0.00 0.00 177.40 177.57 1ufx h ASP 85 N 0.00 -1.26 -3.30 -5.58 3.58 -1.97 -3.40 116.42 104.49 1ufx h ASP 85 Ca -0.28 0.18 -0.56 0.00 0.42 0.00 0.00 57.03 56.78 1ufx h ASP 85 Cb 1.64 0.53 -0.04 0.00 1.72 0.00 0.00 39.33 43.19 1ufx h ASP 85 CO 0.02 -0.21 -0.09 -0.60 -2.88 0.00 0.00 179.24 175.47 1ufx s ARG 86 N -4.64 3.98 -0.40 0.28 3.52 -1.26 -4.99 118.95 115.44 1ufx s ARG 86 Ca -0.09 0.49 0.05 0.00 -0.13 0.00 0.00 55.73 56.06 1ufx s ARG 86 Cb 0.06 -2.96 0.55 0.00 -1.56 0.00 0.00 34.95 31.04 1ufx s ARG 86 CO 0.39 0.50 1.67 -0.25 -0.81 0.00 0.00 175.30 176.80 1ufx n ASP 87 N 0.88 3.81 -3.66 -2.12 9.92 -1.26 -4.94 116.55 119.18 1ufx n ASP 87 Ca -0.06 -3.74 -0.03 0.00 -0.53 0.00 0.00 54.79 50.44 1ufx n ASP 87 Cb 0.52 -0.73 -0.01 0.00 -0.64 0.00 0.00 41.12 40.26 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 0.13 0.00 0.00 177.20 176.61 1ufx s TYR 88 N -3.38 -0.14 -0.16 1.24 -0.85 -1.26 -1.97 117.35 110.83 1ufx s TYR 88 Ca 0.52 -0.05 -0.01 0.00 -0.52 0.00 0.00 57.07 57.00 1ufx s TYR 88 Cb 0.45 0.58 0.05 0.00 0.38 0.00 0.00 41.96 43.41 1ufx s TYR 88 CO 0.03 -0.55 -0.01 0.42 -1.52 0.00 0.00 175.55 173.93 1ufx s ILE 89 N -2.90 0.75 -0.38 -3.49 1.01 -0.42 -4.92 121.20 110.84 1ufx s ILE 89 Ca 0.11 -0.44 -0.29 0.00 0.00 0.00 0.00 60.65 60.03 1ufx s ILE 89 Cb 0.01 -1.04 0.00 0.00 0.01 0.00 0.00 42.46 41.44 1ufx s ILE 89 CO -0.02 0.04 1.46 -1.81 0.00 0.00 0.00 174.94 174.61 1ufx s ASP 90 N 1.78 6.32 -0.46 3.58 1.01 -1.26 -2.17 116.67 125.47 1ufx s ASP 90 Ca 0.01 0.97 -0.13 0.00 0.71 0.00 0.00 52.55 54.11 1ufx s ASP 90 Cb -0.15 -2.54 0.08 0.00 1.01 0.00 0.00 42.92 41.32 1ufx s ASP 90 CO -0.07 -1.42 0.35 -0.36 0.21 0.00 0.00 175.17 173.88 1ufx s PHE 91 N 5.49 3.29 -0.64 4.23 0.08 0.65 -2.84 117.98 128.24 1ufx s PHE 91 Ca 0.64 -1.25 -0.25 0.00 0.12 0.00 0.00 56.93 56.18 1ufx s PHE 91 Cb -0.16 -3.17 0.04 0.00 -0.57 0.00 0.00 43.02 39.17 1ufx s PHE 91 CO 0.32 -0.85 1.11 -1.17 -0.10 0.00 0.00 175.22 174.52 1ufx s LEU 92 N 1.54 3.74 0.33 -0.37 2.96 -0.84 -0.90 118.68 125.14 1ufx s LEU 92 Ca 0.04 -0.45 0.08 0.00 -0.22 0.00 0.00 54.13 53.58 1ufx s LEU 92 Cb -0.24 -2.71 -0.04 0.00 0.50 0.00 0.00 46.19 43.70 1ufx s LEU 92 CO 0.04 -1.53 0.14 0.68 -1.32 0.00 0.00 176.35 174.36 1ufx s VAL 93 N 4.75 3.09 -0.26 1.68 -7.23 -1.09 -0.29 120.40 121.06 1ufx s VAL 93 Ca 0.32 -1.70 -0.02 0.00 -1.81 0.00 0.00 61.98 58.78 1ufx s VAL 93 Cb -0.11 -2.98 0.15 0.00 0.56 0.00 0.00 36.38 33.99 1ufx s VAL 93 CO 0.17 -0.20 0.42 0.28 -0.31 0.00 0.00 175.10 175.46 1ufx s THR 94 N -2.41 -0.68 -0.85 5.32 -1.32 -1.22 -0.30 115.64 114.17 1ufx s THR 94 Ca 0.37 -0.09 -0.25 0.00 -1.21 0.00 0.00 61.69 60.51 1ufx s THR 94 Cb -0.03 -0.87 -0.10 0.00 -1.51 0.00 0.00 72.50 69.99 1ufx s THR 94 CO 0.23 -0.12 2.20 -1.61 -2.21 0.00 0.00 174.62 173.11 1ufx s GLU 95 N 2.60 1.99 -0.71 7.08 8.01 -1.26 -4.46 118.70 131.96 1ufx s GLU 95 Ca 0.14 0.11 -0.26 0.00 0.01 0.00 0.00 54.97 54.97 1ufx s GLU 95 Cb -0.15 -4.91 -0.02 0.00 -4.31 0.00 0.00 34.13 24.74 1ufx s GLU 95 CO -0.19 -4.04 1.77 -0.06 0.01 0.00 0.00 175.26 172.76 1ufx s PHE 96 N 12.87 1.82 -0.42 1.61 0.08 -1.26 -4.90 117.98 127.78 1ufx s PHE 96 Ca 0.83 0.56 -0.45 0.00 0.12 0.00 0.00 56.93 57.98 1ufx s PHE 96 Cb -0.10 -4.19 -0.20 0.00 -0.57 0.00 0.00 43.02 37.97 1ufx s PHE 96 CO 0.05 -2.15 1.49 -1.71 -0.10 0.00 0.00 175.22 172.80 1ufx n ASN 97 N 12.33 1.01 -4.34 1.36 5.15 -1.26 -4.86 115.26 124.64 1ufx n ASN 97 Ca 0.22 1.17 -0.45 0.00 -0.60 0.00 0.00 54.58 54.91 1ufx n ASN 97 Cb 0.51 -0.87 -0.04 0.00 -0.53 0.00 0.00 39.78 38.84 1ufx n ASN 97 CO 0.00 0.00 0.00 -0.55 1.40 0.00 0.00 177.26 178.11 1ufx s SER 98 N 2.50 6.24 0.06 1.20 0.15 -1.26 -5.05 113.70 117.55 1ufx s SER 98 Ca 1.01 -1.72 0.00 0.00 0.70 0.00 0.00 55.95 55.94 1ufx s SER 98 Cb -1.44 -2.25 0.00 0.00 -1.71 0.00 0.00 66.02 60.62 1ufx s SER 98 CO 0.77 -0.95 0.00 0.61 1.20 0.00 0.00 173.24 174.87 1ufx n GLY 99 N 5.17 0.06 3.77 9.45 0.00 -1.26 -5.04 105.19 117.33 1ufx n GLY 99 Ca -0.09 -1.76 -0.36 0.00 0.00 0.00 0.00 46.02 43.80 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 0.60 3.62 -0.07 1.61 0.04 -1.26 -5.01 135.00 134.53 1ufx s PRO 100 Ca 0.00 1.72 -0.03 0.00 0.04 0.00 0.00 61.00 62.73 1ufx s PRO 100 Cb 0.00 -2.26 -0.01 0.00 0.04 0.00 0.00 34.50 32.27 1ufx s PRO 100 CO 0.00 -0.66 -0.06 1.03 0.04 0.00 0.00 177.00 177.36 1ufx h SER 101 N 1.75 0.00 -0.79 6.66 0.87 -2.05 -3.46 113.55 116.52 1ufx h SER 101 Ca -0.50 0.00 -0.64 0.00 -1.23 0.00 0.00 61.79 59.43 1ufx h SER 101 Cb 1.25 0.00 0.04 0.00 -0.44 0.00 0.00 62.40 63.25 1ufx h SER 101 CO 0.59 0.35 0.12 -1.20 -0.53 0.00 0.00 176.83 176.16 1ufx n SER 102 N -3.53 0.13 0.00 6.23 7.64 -1.26 -5.33 113.62 117.49 1ufx n SER 102 Ca -0.02 0.92 0.00 0.00 1.01 0.00 0.00 58.87 60.78 1ufx n SER 102 Cb 0.08 -0.73 0.00 0.00 -1.01 0.00 0.00 64.21 62.56 1ufx n SER 102 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64