#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 -2.07 -4.57 1.61 3.41 -1.26 -4.88 113.62 105.87 1ufx n SER 2 Ca 0.00 -1.15 -0.41 0.00 -0.26 0.00 0.00 58.87 57.05 1ufx n SER 2 Cb 0.00 -2.11 -0.08 0.00 -0.26 0.00 0.00 64.21 61.76 1ufx n SER 2 CO 0.00 0.00 0.00 -0.55 -0.16 0.00 0.00 175.04 174.33 1ufx s SER 3 N -3.42 6.31 0.00 4.04 0.15 -1.26 -4.38 113.70 115.14 1ufx s SER 3 Ca 0.69 0.05 0.00 0.00 0.70 0.00 0.00 55.95 57.38 1ufx s SER 3 Cb -0.39 -2.26 0.00 0.00 -1.71 0.00 0.00 66.02 61.66 1ufx s SER 3 CO 0.98 -0.42 0.00 0.61 1.20 0.00 0.00 173.24 175.61 1ufx n GLY 4 N 4.75 0.65 3.72 9.45 0.00 -1.26 -5.14 105.19 117.35 1ufx n GLY 4 Ca -0.05 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.69 1ufx n GLY 4 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1ufx s SER 5 N -0.73 4.20 -0.80 1.61 1.04 -1.26 -5.07 113.70 112.68 1ufx s SER 5 Ca 0.00 -1.32 -0.26 0.00 0.48 0.00 0.00 55.95 54.85 1ufx s SER 5 Cb 0.00 -0.14 0.03 0.00 0.10 0.00 0.00 66.02 66.01 1ufx s SER 5 CO 0.00 -0.64 1.33 -0.94 0.98 0.00 0.00 173.24 173.97 1ufx s SER 6 N -3.87 6.23 -0.19 7.02 1.04 -1.26 -4.91 113.70 117.75 1ufx s SER 6 Ca 0.30 -0.68 -0.35 0.00 0.48 0.00 0.00 55.95 55.70 1ufx s SER 6 Cb 0.05 -2.56 0.14 0.00 0.10 0.00 0.00 66.02 63.75 1ufx s SER 6 CO 0.16 -1.77 1.26 -0.83 0.98 0.00 0.00 173.24 173.05 1ufx s GLY 7 N 4.09 -0.29 -0.23 7.32 0.00 -1.26 -4.73 107.32 112.22 1ufx s GLY 7 Ca 0.38 1.56 -0.03 0.00 0.00 0.00 0.00 44.72 46.63 1ufx s GLY 7 CO 0.09 0.51 0.08 -1.59 0.00 0.00 0.00 173.10 172.19 1ufx s THR 8 N -2.32 0.31 0.04 0.90 2.01 0.17 -4.97 115.64 111.78 1ufx s THR 8 Ca 0.11 -0.67 -0.30 0.00 0.31 0.00 0.00 61.69 61.14 1ufx s THR 8 Cb -0.00 -1.03 -0.08 0.00 0.01 0.00 0.00 72.50 71.40 1ufx s THR 8 CO -0.04 -0.43 1.79 -0.22 -0.69 0.00 0.00 174.62 175.03 1ufx s LEU 9 N 1.93 4.39 -0.36 4.42 1.98 -1.26 -2.75 118.68 127.02 1ufx s LEU 9 Ca 0.04 2.54 0.01 0.00 -2.89 0.00 0.00 54.13 53.83 1ufx s LEU 9 Cb -0.17 -3.55 0.10 0.00 0.66 0.00 0.00 46.19 43.24 1ufx s LEU 9 CO -0.18 -0.97 0.10 -0.69 -1.89 0.00 0.00 176.35 172.71 1ufx s VAL 10 N 3.60 2.68 -0.22 1.68 1.01 -0.18 -4.94 120.40 124.03 1ufx s VAL 10 Ca 0.80 -2.16 -0.29 0.00 0.00 0.00 0.00 61.98 60.33 1ufx s VAL 10 Cb -0.40 -2.88 -0.01 0.00 0.00 0.00 0.00 36.38 33.09 1ufx s VAL 10 CO 0.36 -0.58 1.26 -0.60 0.00 0.00 0.00 175.10 175.54 1ufx s ARG 11 N 1.01 4.11 -0.32 2.72 3.52 -1.26 -0.28 118.95 128.45 1ufx s ARG 11 Ca 0.08 1.47 -0.02 0.00 -0.13 0.00 0.00 55.73 57.13 1ufx s ARG 11 Cb -0.20 -3.80 0.06 0.00 -1.56 0.00 0.00 34.95 29.44 1ufx s ARG 11 CO -0.06 -0.87 0.04 0.08 -0.81 0.00 0.00 175.30 173.68 1ufx s VAL 12 N 3.83 3.10 0.65 7.11 1.01 0.38 -4.92 120.40 131.56 1ufx s VAL 12 Ca 0.55 -1.48 -0.16 0.00 0.00 0.00 0.00 61.98 60.88 1ufx s VAL 12 Cb -0.19 -2.85 -0.00 0.00 0.00 0.00 0.00 36.38 33.34 1ufx s VAL 12 CO 0.17 -0.22 1.16 -0.75 0.00 0.00 0.00 175.10 175.47 1ufx s LYS 13 N 1.24 2.70 -0.98 2.72 2.36 -1.26 0.42 119.74 126.94 1ufx s LYS 13 Ca -0.02 1.62 -0.13 0.00 -2.55 0.00 0.00 55.97 54.89 1ufx s LYS 13 Cb -0.20 -1.92 -0.08 0.00 -1.05 0.00 0.00 37.83 34.58 1ufx s LYS 13 CO -0.01 -1.37 2.13 1.63 1.55 0.00 0.00 175.35 179.27 1ufx n LYS 14 N -2.20 2.09 0.04 4.03 4.76 -0.91 -4.57 118.16 121.41 1ufx n LYS 14 Ca 0.12 -1.79 -0.10 0.00 -2.87 0.00 0.00 58.31 53.68 1ufx n LYS 14 Cb 0.51 -2.74 -0.07 0.00 -1.84 0.00 0.00 35.03 30.88 1ufx n LYS 14 CO 0.00 0.00 0.00 0.77 -1.37 0.00 0.00 177.40 176.80 1ufx h SER 15 N 6.75 -0.17 -4.22 4.39 0.02 -1.89 -3.46 113.55 114.98 1ufx h SER 15 Ca 0.51 -0.35 -0.51 0.00 -0.84 0.00 0.00 61.79 60.60 1ufx h SER 15 Cb 0.41 0.04 0.10 0.00 0.14 0.00 0.00 62.40 63.09 1ufx h SER 15 CO 1.71 0.41 0.37 0.00 -1.14 0.00 0.00 176.83 178.18 1ufx s ALA 16 N -3.47 2.52 -0.64 3.77 0.00 -1.26 -4.95 121.76 117.74 1ufx s ALA 16 Ca -0.12 0.44 0.25 0.00 0.00 0.00 0.00 51.96 52.53 1ufx s ALA 16 Cb 0.00 -3.28 0.64 0.00 0.00 0.00 0.00 23.12 20.48 1ufx s ALA 16 CO 0.43 -1.23 1.69 0.00 0.00 0.00 0.00 175.76 176.65 1ufx h ALA 17 N -0.08 0.97 -2.57 0.00 0.00 -1.88 -3.45 119.26 112.24 1ufx h ALA 17 Ca -0.46 0.00 -0.10 0.00 0.00 0.00 0.00 54.91 54.35 1ufx h ALA 17 Cb 1.24 0.00 -0.26 0.00 0.00 0.00 0.00 17.79 18.76 1ufx h ALA 17 CO 0.55 0.00 -0.28 -0.08 0.00 0.00 0.00 179.25 179.44 1ufx s THR 18 N -3.14 -0.11 0.12 0.00 -1.32 -1.26 -5.13 115.64 104.80 1ufx s THR 18 Ca 0.09 0.09 -0.31 0.00 -1.21 0.00 0.00 61.69 60.36 1ufx s THR 18 Cb 0.10 -0.65 -0.09 0.00 -1.51 0.00 0.00 72.50 70.35 1ufx s THR 18 CO 0.63 0.04 1.49 -0.22 -2.21 0.00 0.00 174.62 174.35 1ufx s LEU 19 N 1.59 4.36 -0.49 9.08 2.96 -1.26 -4.21 118.68 130.71 1ufx s LEU 19 Ca -0.09 2.44 0.03 0.00 -0.22 0.00 0.00 54.13 56.29 1ufx s LEU 19 Cb -0.09 -3.58 0.15 0.00 0.50 0.00 0.00 46.19 43.17 1ufx s LEU 19 CO -0.13 -0.75 0.31 -0.83 -1.32 0.00 0.00 176.35 173.62 1ufx s GLY 20 N 1.36 1.85 0.05 7.98 0.00 -1.26 -4.94 107.32 112.36 1ufx s GLY 20 Ca 0.68 -2.83 0.01 0.00 0.00 0.00 0.00 44.72 42.58 1ufx s GLY 20 CO 0.31 1.56 -0.05 -0.26 0.00 0.00 0.00 173.10 174.65 1ufx s ILE 21 N -0.08 0.41 0.04 0.90 -4.36 -1.26 -1.71 121.20 115.14 1ufx s ILE 21 Ca 0.22 -1.42 0.06 0.00 -0.26 0.00 0.00 60.65 59.25 1ufx s ILE 21 Cb -0.15 -1.01 -0.02 0.00 1.25 0.00 0.00 42.46 42.53 1ufx s ILE 21 CO -0.07 -0.67 -0.17 0.00 0.24 0.00 0.00 174.94 174.27 1ufx s ALA 22 N -2.53 1.41 0.32 2.27 0.00 0.65 -4.97 121.76 118.92 1ufx s ALA 22 Ca -0.02 -0.91 0.03 0.00 0.00 0.00 0.00 51.96 51.06 1ufx s ALA 22 Cb -0.02 -0.26 -0.02 0.00 0.00 0.00 0.00 23.12 22.82 1ufx s ALA 22 CO -0.03 0.30 0.33 0.96 0.00 0.00 0.00 175.76 177.31 1ufx s ILE 23 N -0.79 0.00 0.33 0.00 -4.36 -1.26 -1.46 121.20 113.65 1ufx s ILE 23 Ca 0.04 -1.86 -0.08 0.00 -0.26 0.00 0.00 60.65 58.49 1ufx s ILE 23 Cb -0.08 -2.54 0.03 0.00 1.25 0.00 0.00 42.46 41.12 1ufx s ILE 23 CO 0.01 0.00 0.58 -1.84 0.24 0.00 0.00 174.94 173.94 1ufx n GLU 24 N -0.56 0.84 0.00 0.37 0.28 -0.93 -4.81 120.64 115.83 1ufx n GLU 24 Ca 0.05 -2.21 0.00 0.00 -0.16 0.00 0.00 57.16 54.84 1ufx n GLU 24 Cb 0.62 2.44 0.00 0.00 1.43 0.00 0.00 31.44 35.94 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 -0.49 -0.81 0.00 -1.84 0.00 -1.26 -2.54 105.19 98.25 1ufx n GLY 25 Ca -0.04 -1.23 0.00 0.00 0.00 0.00 0.00 46.02 44.74 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 3.73 0.36 -0.02 0.00 0.93 -2.85 105.19 107.34 1ufx n GLY 26 Ca 0.00 -1.73 0.13 0.00 0.00 0.00 0.00 46.02 44.42 1ufx n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1ufx h ALA 27 N 0.00 1.80 -0.36 4.61 0.00 -1.36 0.53 119.26 124.47 1ufx h ALA 27 Ca 0.00 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.74 1ufx h ALA 27 Cb 0.00 0.01 -0.10 0.00 0.00 0.00 0.00 17.79 17.71 1ufx h ALA 27 CO 0.00 -0.71 0.21 0.27 0.00 0.00 0.00 179.25 179.01 1ufx n ASN 28 N -2.93 3.21 -3.51 0.00 6.94 -1.26 -4.85 115.26 112.86 1ufx n ASN 28 Ca 0.02 -2.58 -0.09 0.00 -0.02 0.00 0.00 54.58 51.91 1ufx n ASN 28 Cb 0.71 -0.62 -0.03 0.00 -2.36 0.00 0.00 39.78 37.48 1ufx n ASN 28 CO 0.00 0.00 0.00 0.28 -1.03 0.00 0.00 177.26 176.51 1ufx s THR 29 N -1.40 0.00 0.38 5.53 -1.32 0.18 -5.01 115.64 114.00 1ufx s THR 29 Ca 0.23 0.00 0.29 0.00 -1.21 0.00 0.00 61.69 60.99 1ufx s THR 29 Cb 0.19 -1.00 0.44 0.00 -1.51 0.00 0.00 72.50 70.62 1ufx s THR 29 CO 0.05 0.00 1.30 -1.14 -2.21 0.00 0.00 174.62 172.62 1ufx n ARG 30 N -0.02 -0.03 -2.99 7.08 0.63 -1.26 -3.68 116.66 116.39 1ufx n ARG 30 Ca -0.10 1.03 -0.43 0.00 -0.92 0.00 0.00 57.85 57.43 1ufx n ARG 30 Cb 0.61 -2.06 -0.06 0.00 0.45 0.00 0.00 32.46 31.40 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 -4.92 3.38 -0.02 -0.14 2.00 -1.26 -4.94 119.66 113.76 1ufx s GLN 31 Ca -0.06 -0.15 -0.25 0.00 -2.00 0.00 0.00 55.36 52.90 1ufx s GLN 31 Cb 0.25 -3.94 -0.20 0.00 0.80 0.00 0.00 33.01 29.93 1ufx s GLN 31 CO 0.69 -1.10 1.23 -1.00 -0.50 0.00 0.00 175.29 174.61 1ufx h PRO 32 N 8.97 -0.05 -6.33 1.67 0.13 -1.73 0.26 132.00 134.92 1ufx h PRO 32 Ca -0.25 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.34 1ufx h PRO 32 Cb 1.09 0.01 -0.03 0.00 0.13 0.00 0.00 31.00 32.20 1ufx h PRO 32 CO 0.95 0.41 -0.22 -0.51 -0.23 0.00 0.00 178.00 178.41 1ufx s LEU 33 N -9.23 4.18 0.35 1.56 2.01 -1.26 -2.89 118.68 113.39 1ufx s LEU 33 Ca -0.15 0.69 -0.27 0.00 0.01 0.00 0.00 54.13 54.40 1ufx s LEU 33 Cb 0.02 -3.45 -0.09 0.00 0.01 0.00 0.00 46.19 42.67 1ufx s LEU 33 CO 0.65 -0.06 1.21 -2.16 1.01 0.00 0.00 176.35 177.00 1ufx s PRO 34 N -3.02 4.29 -0.12 1.29 0.04 -1.25 -4.41 135.00 131.82 1ufx s PRO 34 Ca 0.43 1.98 0.02 0.00 0.04 0.00 0.00 61.00 63.48 1ufx s PRO 34 Cb -0.11 -2.94 -0.00 0.00 0.04 0.00 0.00 34.50 31.49 1ufx s PRO 34 CO 0.26 -0.16 -0.20 0.50 0.04 0.00 0.00 177.00 177.43 1ufx s ARG 35 N -1.92 3.16 -0.17 4.56 3.52 -1.05 -1.26 118.95 125.78 1ufx s ARG 35 Ca 0.51 -0.81 -0.29 0.00 -0.13 0.00 0.00 55.73 55.01 1ufx s ARG 35 Cb -0.35 -2.43 -0.05 0.00 -1.56 0.00 0.00 34.95 30.57 1ufx s ARG 35 CO 0.45 0.17 1.87 0.42 -0.81 0.00 0.00 175.30 177.40 1ufx s ILE 36 N 0.40 3.35 -0.19 4.11 1.01 0.16 -2.19 121.20 127.85 1ufx s ILE 36 Ca -0.15 0.39 0.13 0.00 0.00 0.00 0.00 60.65 61.02 1ufx s ILE 36 Cb -0.17 -3.37 -0.23 0.00 0.01 0.00 0.00 42.46 38.70 1ufx s ILE 36 CO 0.07 -0.16 0.08 1.33 0.00 0.00 0.00 174.94 176.26 1ufx n VAL 37 N 6.68 1.45 -3.80 2.92 0.24 -0.54 -0.32 118.33 124.96 1ufx n VAL 37 Ca 0.22 -0.79 -0.13 0.00 -2.04 0.00 0.00 64.34 61.61 1ufx n VAL 37 Cb 0.44 -0.75 -0.12 0.00 -1.47 0.00 0.00 33.84 31.94 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 -2.51 -0.00 -0.36 3.34 2.01 -1.21 -4.80 115.64 112.11 1ufx s THR 38 Ca -0.15 0.00 0.02 0.00 0.31 0.00 0.00 61.69 61.88 1ufx s THR 38 Cb 0.07 -0.31 0.11 0.00 0.01 0.00 0.00 72.50 72.37 1ufx s THR 38 CO 0.78 0.00 0.11 -0.63 -0.69 0.00 0.00 174.62 174.20 1ufx s ILE 39 N 0.14 1.69 0.83 1.82 1.01 -1.26 -0.25 121.20 125.16 1ufx s ILE 39 Ca -0.00 -2.12 -0.14 0.00 0.00 0.00 0.00 60.65 58.38 1ufx s ILE 39 Cb -0.02 -2.24 0.01 0.00 0.01 0.00 0.00 42.46 40.22 1ufx s ILE 39 CO 0.00 -0.69 0.58 0.00 0.00 0.00 0.00 174.94 174.83 1ufx n GLN 40 N 4.27 0.05 -0.00 2.79 1.13 -0.70 -4.91 117.38 120.00 1ufx n GLN 40 Ca 0.03 0.07 -0.17 0.00 -1.94 0.00 0.00 57.00 54.98 1ufx n GLN 40 Cb 0.40 -1.93 -0.10 0.00 0.11 0.00 0.00 30.24 28.72 1ufx n GLN 40 CO 0.00 0.00 0.00 -0.09 -1.44 0.00 0.00 177.06 175.53 1ufx h ARG 41 N -0.92 0.45 -1.98 -1.09 1.12 -2.00 -3.30 114.38 106.66 1ufx h ARG 41 Ca -0.45 -0.44 -0.16 0.00 -1.11 0.00 0.00 59.98 57.82 1ufx h ARG 41 Cb 1.31 0.12 -0.06 0.00 -0.01 0.00 0.00 29.97 31.33 1ufx h ARG 41 CO 0.40 1.09 -0.18 0.41 -3.11 0.00 0.00 179.97 178.57 1ufx n GLY 42 N 0.96 3.01 3.27 2.80 0.00 -1.26 -4.43 105.19 109.53 1ufx n GLY 42 Ca -0.10 -0.91 -0.23 0.00 0.00 0.00 0.00 46.02 44.79 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 1.80 1.18 0.20 -0.02 0.00 -1.24 -4.32 107.32 104.91 1ufx s GLY 43 Ca 0.46 -1.22 -0.11 0.00 0.00 0.00 0.00 44.72 43.84 1ufx s GLY 43 CO -0.02 -1.23 1.81 1.48 0.00 0.00 0.00 173.10 175.13 1ufx h SER 44 N 4.03 0.50 0.15 1.64 4.64 -1.88 -1.61 113.55 121.02 1ufx h SER 44 Ca -0.45 0.02 -0.00 0.00 -0.47 0.00 0.00 61.79 60.89 1ufx h SER 44 Cb 1.18 -0.08 -0.01 0.00 -0.31 0.00 0.00 62.40 63.19 1ufx h SER 44 CO 0.41 0.34 -0.20 0.00 -0.87 0.00 0.00 176.83 176.51 1ufx h ALA 45 N 1.30 -0.85 -0.32 5.18 0.00 -1.90 -2.79 119.26 119.89 1ufx h ALA 45 Ca 0.26 -0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.17 1ufx h ALA 45 Cb 0.13 0.50 -0.08 0.00 0.00 0.00 0.00 17.79 18.34 1ufx h ALA 45 CO -0.15 -0.87 -0.42 1.25 0.00 0.00 0.00 179.25 179.06 1ufx h HIS 46 N -0.36 -1.21 -0.76 0.00 6.17 -1.77 -0.96 115.15 116.26 1ufx h HIS 46 Ca -0.02 0.06 0.19 0.00 0.71 0.00 0.00 60.37 61.32 1ufx h HIS 46 Cb 0.33 0.57 -0.14 0.00 2.52 0.00 0.00 27.41 30.69 1ufx h HIS 46 CO -0.21 -0.45 -0.04 0.09 0.71 0.00 0.00 177.93 178.03 1ufx n ASN 47 N -5.42 -0.14 -0.03 3.26 4.13 -0.61 0.16 115.26 116.60 1ufx n ASN 47 Ca -0.02 1.30 -0.09 0.00 1.68 0.00 0.00 54.58 57.45 1ufx n ASN 47 Cb 0.35 -0.45 -0.03 0.00 -1.54 0.00 0.00 39.78 38.11 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 1ufx n GLY 49 N -1.17 2.25 0.13 0.00 0.00 0.41 -4.85 105.19 101.97 1ufx n GLY 49 Ca -0.03 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.12 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 2.45 0.00 -6.23 1.61 1.08 -1.82 -3.44 115.11 108.76 1ufx h GLN 50 Ca 0.00 0.00 -0.48 0.00 -1.45 0.00 0.00 58.65 56.72 1ufx h GLN 50 Cb 0.00 0.00 -0.03 0.00 -0.05 0.00 0.00 27.48 27.40 1ufx h GLN 50 CO 0.00 0.00 -0.42 -0.51 -0.95 0.00 0.00 178.83 176.95 1ufx s LEU 51 N -4.63 3.70 0.11 1.46 1.43 -1.26 -5.12 118.68 114.37 1ufx s LEU 51 Ca 0.07 -0.42 -0.04 0.00 -1.03 0.00 0.00 54.13 52.71 1ufx s LEU 51 Cb 0.10 -2.35 -0.03 0.00 0.03 0.00 0.00 46.19 43.94 1ufx s LEU 51 CO 0.49 -0.38 0.12 -0.54 0.23 0.00 0.00 176.35 176.27 1ufx s LYS 52 N -4.04 0.90 -0.34 1.70 3.01 -1.26 -4.96 119.74 114.75 1ufx s LYS 52 Ca 0.42 -1.24 -0.29 0.00 -1.01 0.00 0.00 55.97 53.85 1ufx s LYS 52 Cb -0.07 0.29 0.00 0.00 -1.01 0.00 0.00 37.83 37.04 1ufx s LYS 52 CO 0.28 -0.27 1.38 0.08 0.51 0.00 0.00 175.35 177.33 1ufx s VAL 53 N -3.97 4.00 0.00 3.17 1.01 -1.26 -3.21 120.40 120.15 1ufx s VAL 53 Ca 0.15 1.09 0.00 0.00 0.00 0.00 0.00 61.98 63.22 1ufx s VAL 53 Cb 0.06 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.31 1ufx s VAL 53 CO -0.04 -0.57 0.00 0.61 0.00 0.00 0.00 175.10 175.10 1ufx n GLY 54 N 4.66 0.65 3.58 4.51 0.00 0.56 -4.94 105.19 114.21 1ufx n GLY 54 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.86 1.27 -0.20 1.61 3.76 -1.20 -4.59 115.29 115.09 1ufx s HIS 55 Ca 0.00 0.84 -0.03 0.00 -0.15 0.00 0.00 55.06 55.73 1ufx s HIS 55 Cb 0.00 -3.25 0.06 0.00 1.11 0.00 0.00 32.58 30.51 1ufx s HIS 55 CO 0.00 -3.59 0.03 0.08 -0.85 0.00 0.00 174.74 170.42 1ufx s VAL 56 N -2.81 0.55 -0.38 -0.90 1.01 -1.26 0.35 120.40 116.97 1ufx s VAL 56 Ca 0.68 -0.59 -0.29 0.00 0.00 0.00 0.00 61.98 61.78 1ufx s VAL 56 Cb -0.17 -1.06 0.00 0.00 0.00 0.00 0.00 36.38 35.15 1ufx s VAL 56 CO 0.59 -0.22 1.48 -0.63 0.00 0.00 0.00 175.10 176.32 1ufx s ILE 57 N 1.84 3.84 -0.12 2.22 1.01 -0.39 -3.58 121.20 126.02 1ufx s ILE 57 Ca -0.01 0.87 0.19 0.00 0.00 0.00 0.00 60.65 61.70 1ufx s ILE 57 Cb -0.17 -4.09 -0.25 0.00 0.01 0.00 0.00 42.46 37.96 1ufx s ILE 57 CO -0.08 -0.66 0.39 0.18 0.00 0.00 0.00 174.94 174.77 1ufx n LEU 58 N 8.95 0.20 -3.79 2.97 4.77 0.70 -3.81 117.00 126.98 1ufx n LEU 58 Ca 0.18 0.09 -0.13 0.00 -0.03 0.00 0.00 56.01 56.12 1ufx n LEU 58 Cb 0.48 0.22 -0.09 0.00 -2.33 0.00 0.00 43.42 41.70 1ufx n LEU 58 CO 0.69 0.24 -0.03 -0.70 -1.33 0.00 0.00 177.39 176.26 1ufx s GLU 59 N -2.96 0.59 -0.17 3.23 2.12 -1.24 0.21 118.70 120.48 1ufx s GLU 59 Ca -0.08 -0.18 -0.04 0.00 0.36 0.00 0.00 54.97 55.03 1ufx s GLU 59 Cb 0.09 0.26 0.07 0.00 0.26 0.00 0.00 34.13 34.81 1ufx s GLU 59 CO 0.85 -0.15 0.12 0.08 -0.54 0.00 0.00 175.26 175.63 1ufx s VAL 60 N -1.17 -0.16 -1.68 3.70 1.01 0.90 -1.49 120.40 121.51 1ufx s VAL 60 Ca -0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 61.98 61.76 1ufx s VAL 60 Cb -0.05 -0.56 0.00 0.00 0.00 0.00 0.00 36.38 35.77 1ufx s VAL 60 CO 0.03 -0.21 0.13 0.59 0.00 0.00 0.00 175.10 175.64 1ufx n ASN 61 N 5.29 -5.83 0.00 3.32 4.13 -0.98 -1.83 115.26 119.36 1ufx n ASN 61 Ca -0.06 -0.08 0.00 0.00 1.68 0.00 0.00 54.58 56.12 1ufx n ASN 61 Cb 0.49 -4.80 0.00 0.00 -1.54 0.00 0.00 39.78 33.93 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 -1.13 3.06 3.64 7.41 0.00 -1.26 -5.02 105.19 111.88 1ufx n GLY 62 Ca -0.21 -0.45 -0.43 0.00 0.00 0.00 0.00 46.02 44.93 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 3.95 0.07 0.99 1.02 -0.76 -4.99 118.68 118.96 1ufx s LEU 63 Ca 0.00 1.46 -0.30 0.00 0.02 0.00 0.00 54.13 55.31 1ufx s LEU 63 Cb 0.00 -3.54 -0.05 0.00 0.02 0.00 0.00 46.19 42.62 1ufx s LEU 63 CO 0.00 -1.08 1.05 0.28 0.02 0.00 0.00 176.35 176.61 1ufx s THR 64 N 4.50 4.41 -1.84 5.49 -1.32 -1.26 -0.07 115.64 125.55 1ufx s THR 64 Ca 0.62 1.85 0.30 0.00 -1.21 0.00 0.00 61.69 63.24 1ufx s THR 64 Cb -0.21 -4.18 0.58 0.00 -1.51 0.00 0.00 72.50 67.18 1ufx s THR 64 CO 0.24 0.21 1.95 0.18 -2.21 0.00 0.00 174.62 174.99 1ufx n LEU 65 N 3.35 0.48 -4.68 9.08 4.77 0.13 -4.89 117.00 125.24 1ufx n LEU 65 Ca 0.05 -0.05 -0.51 0.00 -0.03 0.00 0.00 56.01 55.47 1ufx n LEU 65 Cb 0.49 -0.12 -0.05 0.00 -2.33 0.00 0.00 43.42 41.40 1ufx n LEU 65 CO 0.53 0.08 1.34 -2.11 -1.33 0.00 0.00 177.39 175.90 1ufx n ARG 66 N -0.82 1.78 -1.00 3.23 1.85 -1.24 -0.07 116.66 120.39 1ufx n ARG 66 Ca 0.17 0.65 0.00 0.00 -1.00 0.00 0.00 57.85 57.67 1ufx n ARG 66 Cb 0.25 -2.42 0.00 0.00 -1.05 0.00 0.00 32.46 29.24 1ufx n ARG 66 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1ufx n GLY 67 N 4.01 0.43 3.54 2.89 0.00 -1.26 -5.04 105.19 109.76 1ufx n GLY 67 Ca 0.22 -0.68 -0.32 0.00 0.00 0.00 0.00 46.02 45.24 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 -1.24 2.49 0.47 1.61 -0.14 0.90 -4.69 119.74 119.14 1ufx s LYS 68 Ca 0.00 -0.73 -0.20 0.00 -1.36 0.00 0.00 55.97 53.68 1ufx s LYS 68 Cb 0.00 -2.44 -0.09 0.00 -1.68 0.00 0.00 37.83 33.62 1ufx s LYS 68 CO 0.00 0.61 1.01 -1.21 -0.76 0.00 0.00 175.35 174.99 1ufx s GLU 69 N -1.18 3.93 0.26 1.68 2.02 -1.26 -2.63 118.70 121.52 1ufx s GLU 69 Ca 0.15 1.26 -0.10 0.00 0.02 0.00 0.00 54.97 56.30 1ufx s GLU 69 Cb -0.11 -2.12 0.38 0.00 0.10 0.00 0.00 34.13 32.38 1ufx s GLU 69 CO 0.05 -0.30 1.58 1.25 0.02 0.00 0.00 175.26 177.86 1ufx h HIS 70 N 1.61 -0.46 -0.73 1.61 -0.00 -1.83 0.84 115.15 116.19 1ufx h HIS 70 Ca -0.49 0.08 0.01 0.00 -0.00 0.00 0.00 60.37 59.97 1ufx h HIS 70 Cb 1.21 0.34 -0.04 0.00 -0.00 0.00 0.00 27.41 28.92 1ufx h HIS 70 CO 0.59 -0.37 0.48 0.07 -0.00 0.00 0.00 177.93 178.70 1ufx h ARG 71 N 0.00 0.94 -0.69 5.26 0.11 -1.92 -1.03 114.38 117.05 1ufx h ARG 71 Ca 0.42 -0.06 -0.06 0.00 0.10 0.00 0.00 59.98 60.38 1ufx h ARG 71 Cb 0.64 -0.21 -0.03 0.00 1.11 0.00 0.00 29.97 31.47 1ufx h ARG 71 CO -0.90 0.62 0.21 1.49 0.10 0.00 0.00 179.97 181.49 1ufx h GLU 72 N 0.97 1.09 -0.36 0.08 4.81 0.28 -2.95 114.58 118.50 1ufx h GLU 72 Ca 0.27 -0.24 -0.13 0.00 -0.13 0.00 0.00 59.36 59.14 1ufx h GLU 72 Cb -0.08 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.14 1ufx h GLU 72 CO -0.06 0.94 -0.27 0.00 -0.73 0.00 0.00 179.01 178.89 1ufx h ALA 73 N 1.09 0.52 -0.94 2.92 0.00 -0.48 -2.71 119.26 119.67 1ufx h ALA 73 Ca 0.22 -0.40 0.22 0.00 0.00 0.00 0.00 54.91 54.96 1ufx h ALA 73 Cb 0.32 -0.12 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 1ufx h ALA 73 CO -0.00 0.53 0.62 0.00 0.00 0.00 0.00 179.25 180.40 1ufx h ALA 74 N 0.77 2.29 0.06 0.00 0.00 -1.04 -0.29 119.26 121.05 1ufx h ALA 74 Ca 0.07 0.02 -0.13 0.00 0.00 0.00 0.00 54.91 54.87 1ufx h ALA 74 Cb 0.84 -0.00 0.01 0.00 0.00 0.00 0.00 17.79 18.64 1ufx h ALA 74 CO 0.07 -0.60 -0.53 -0.09 0.00 0.00 0.00 179.25 178.10 1ufx h ARG 75 N 0.36 0.25 -0.60 0.00 2.43 -1.42 -2.89 114.38 112.50 1ufx h ARG 75 Ca 0.49 -0.35 0.08 0.00 -0.81 0.00 0.00 59.98 59.39 1ufx h ARG 75 Cb 1.31 0.12 -0.07 0.00 -0.42 0.00 0.00 29.97 30.91 1ufx h ARG 75 CO -0.18 1.11 0.25 0.82 -1.51 0.00 0.00 179.97 180.46 1ufx h ILE 76 N -0.44 0.82 0.04 1.20 2.04 -0.90 -0.61 117.51 119.66 1ufx h ILE 76 Ca -0.08 -0.16 -0.00 0.00 1.00 0.00 0.00 64.86 65.62 1ufx h ILE 76 Cb 1.35 0.32 0.00 0.00 -0.74 0.00 0.00 36.82 37.75 1ufx h ILE 76 CO 0.10 0.08 -0.02 0.40 0.00 0.00 0.00 178.15 178.71 1ufx h ILE 77 N 0.46 1.10 -0.60 -0.67 2.04 -1.21 -2.97 117.51 115.65 1ufx h ILE 77 Ca 0.29 -0.47 0.10 0.00 1.00 0.00 0.00 64.86 65.79 1ufx h ILE 77 Cb 0.32 1.41 -0.08 0.00 -0.74 0.00 0.00 36.82 37.73 1ufx h ILE 77 CO -0.27 0.12 0.18 0.00 0.00 0.00 0.00 178.15 178.18 1ufx h ALA 78 N 0.68 0.75 -0.33 1.87 0.00 -1.23 0.12 119.26 121.13 1ufx h ALA 78 Ca -0.01 0.11 0.09 0.00 0.00 0.00 0.00 54.91 55.10 1ufx h ALA 78 Cb 0.24 0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1ufx h ALA 78 CO 0.01 -0.25 0.26 0.93 0.00 0.00 0.00 179.25 180.20 1ufx h GLU 79 N 0.34 0.00 0.00 0.00 5.08 -1.03 0.35 114.58 119.32 1ufx h GLU 79 Ca 0.31 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.67 1ufx h GLU 79 Cb 0.43 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.68 1ufx h GLU 79 CO -0.35 0.00 0.00 0.00 -1.00 0.00 0.00 179.01 177.66 1ufx h ALA 80 N 1.79 1.00 0.06 3.43 0.00 -0.61 -2.99 119.26 121.94 1ufx h ALA 80 Ca 0.15 0.00 -0.36 0.00 0.00 0.00 0.00 54.91 54.71 1ufx h ALA 80 Cb 0.67 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 18.42 1ufx h ALA 80 CO -0.00 0.00 -2.08 0.34 0.00 0.00 0.00 179.25 177.51 1ufx n PHE 81 N -3.07 0.84 0.21 0.00 7.35 0.10 -4.54 117.46 118.35 1ufx n PHE 81 Ca 0.03 0.21 -0.08 0.00 -0.76 0.00 0.00 57.45 56.84 1ufx n PHE 81 Cb 0.46 -1.12 -0.04 0.00 0.35 0.00 0.00 39.48 39.13 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 0.04 -0.53 -4.74 -4.13 1.57 -0.97 -3.45 116.57 104.36 1ufx h LYS 82 Ca -0.44 0.04 -0.46 0.00 -1.87 0.00 0.00 60.65 57.91 1ufx h LYS 82 Cb 2.02 0.12 0.15 0.00 0.08 0.00 0.00 32.23 34.60 1ufx h LYS 82 CO 0.04 -0.35 -1.05 -2.37 -0.57 0.00 0.00 179.45 175.15 1ufx n THR 83 N -3.73 0.00 -0.08 -0.16 5.66 -1.13 -4.91 114.28 109.93 1ufx n THR 83 Ca -0.07 -0.39 -0.07 0.00 -3.05 0.00 0.00 64.05 60.47 1ufx n THR 83 Cb 0.22 0.00 -0.13 0.00 -1.55 0.00 0.00 70.33 68.86 1ufx n THR 83 CO 0.00 0.00 0.00 1.17 -3.05 0.00 0.00 175.07 173.19 1ufx n LYS 84 N 1.38 1.20 -0.33 1.09 4.81 -1.26 -4.61 118.16 120.43 1ufx n LYS 84 Ca 0.04 -0.02 -0.09 0.00 -0.87 0.00 0.00 58.31 57.37 1ufx n LYS 84 Cb 0.39 -1.43 -0.08 0.00 0.02 0.00 0.00 35.03 33.92 1ufx n LYS 84 CO 0.00 0.00 0.00 0.22 1.17 0.00 0.00 177.40 178.79 1ufx h ASP 85 N 0.00 -1.78 -3.13 3.14 1.82 -1.98 -3.38 116.42 111.11 1ufx h ASP 85 Ca -0.42 0.27 -0.60 0.00 -0.39 0.00 0.00 57.03 55.89 1ufx h ASP 85 Cb 1.94 0.79 -0.07 0.00 0.68 0.00 0.00 39.33 42.67 1ufx h ASP 85 CO 0.02 -0.20 -0.20 -0.60 -1.61 0.00 0.00 179.24 176.65 1ufx s ARG 86 N -5.08 4.07 -0.59 0.28 3.52 -1.26 -4.99 118.95 114.91 1ufx s ARG 86 Ca -0.10 0.38 0.00 0.00 -0.13 0.00 0.00 55.73 55.88 1ufx s ARG 86 Cb 0.09 -3.30 0.45 0.00 -1.56 0.00 0.00 34.95 30.63 1ufx s ARG 86 CO 0.51 0.49 1.85 -0.25 -0.81 0.00 0.00 175.30 177.09 1ufx n ASP 87 N 2.53 7.08 -3.66 -2.12 8.00 -1.26 -4.92 116.55 122.20 1ufx n ASP 87 Ca -0.12 -3.78 0.01 0.00 0.71 0.00 0.00 54.79 51.61 1ufx n ASP 87 Cb 0.52 -0.84 0.00 0.00 -0.02 0.00 0.00 41.12 40.78 1ufx n ASP 87 CO 0.00 0.00 0.00 -0.72 -0.39 0.00 0.00 177.20 176.09 1ufx s TYR 88 N -3.78 -0.02 -0.04 1.24 -0.85 -1.26 -2.14 117.35 110.49 1ufx s TYR 88 Ca 0.62 -0.11 -0.02 0.00 -0.52 0.00 0.00 57.07 57.04 1ufx s TYR 88 Cb 0.49 0.56 0.03 0.00 0.38 0.00 0.00 41.96 43.42 1ufx s TYR 88 CO -0.01 -0.34 0.06 0.42 -1.52 0.00 0.00 175.55 174.16 1ufx s ILE 89 N -2.36 -0.09 -0.45 -3.49 1.01 0.17 -4.88 121.20 111.11 1ufx s ILE 89 Ca 0.18 0.40 -0.26 0.00 0.00 0.00 0.00 60.65 60.96 1ufx s ILE 89 Cb 0.03 -0.15 0.03 0.00 0.01 0.00 0.00 42.46 42.38 1ufx s ILE 89 CO -0.02 0.17 0.98 -1.81 0.00 0.00 0.00 174.94 174.26 1ufx s ASP 90 N 2.03 6.57 -0.43 3.58 1.01 -1.26 -0.47 116.67 127.70 1ufx s ASP 90 Ca 0.03 0.30 -0.12 0.00 0.71 0.00 0.00 52.55 53.47 1ufx s ASP 90 Cb -0.12 -2.48 0.06 0.00 1.01 0.00 0.00 42.92 41.39 1ufx s ASP 90 CO -0.03 -1.07 0.30 -0.36 0.21 0.00 0.00 175.17 174.22 1ufx s PHE 91 N 3.89 3.27 -0.47 4.23 0.08 0.62 -2.33 117.98 127.27 1ufx s PHE 91 Ca 0.40 -1.09 -0.25 0.00 0.12 0.00 0.00 56.93 56.11 1ufx s PHE 91 Cb -0.10 -2.87 0.03 0.00 -0.57 0.00 0.00 43.02 39.51 1ufx s PHE 91 CO 0.26 -0.76 0.92 -1.17 -0.10 0.00 0.00 175.22 174.38 1ufx s LEU 92 N 1.56 4.02 0.27 -0.37 2.96 -0.56 -1.01 118.68 125.56 1ufx s LEU 92 Ca 0.03 0.05 0.11 0.00 -0.22 0.00 0.00 54.13 54.10 1ufx s LEU 92 Cb -0.22 -3.14 -0.05 0.00 0.50 0.00 0.00 46.19 43.28 1ufx s LEU 92 CO 0.06 -1.07 -0.14 0.68 -1.32 0.00 0.00 176.35 174.55 1ufx s VAL 93 N 3.77 2.78 0.00 1.68 -7.23 -1.11 -0.21 120.40 120.07 1ufx s VAL 93 Ca 0.36 -2.25 0.00 0.00 -1.81 0.00 0.00 61.98 58.28 1ufx s VAL 93 Cb -0.10 -2.46 0.00 0.00 0.56 0.00 0.00 36.38 34.37 1ufx s VAL 93 CO 0.25 -0.39 0.00 1.07 -0.31 0.00 0.00 175.10 175.73 1ufx n THR 94 N -0.68 0.00 -3.71 5.32 5.66 -1.24 0.43 114.28 120.06 1ufx n THR 94 Ca -0.06 -0.07 -0.22 0.00 -3.05 0.00 0.00 64.05 60.65 1ufx n THR 94 Cb 0.60 0.52 0.03 0.00 -1.55 0.00 0.00 70.33 69.93 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 -1.18 -5.05 -1.51 1.09 2.13 -1.26 -4.68 120.64 110.18 1ufx n GLU 95 Ca 0.00 0.62 -0.27 0.00 0.66 0.00 0.00 57.16 58.18 1ufx n GLU 95 Cb 0.00 -5.23 -0.17 0.00 0.27 0.00 0.00 31.44 26.31 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 -4.32 0.46 -3.76 4.31 3.72 -1.26 -2.06 117.46 114.54 1ufx n PHE 96 Ca -0.26 0.11 -0.27 0.00 -0.05 0.00 0.00 57.45 56.97 1ufx n PHE 96 Cb 0.66 -1.53 -0.06 0.00 -0.94 0.00 0.00 39.48 37.61 1ufx n PHE 96 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 1ufx n ASN 97 N 9.85 -0.45 -4.02 4.37 3.02 -1.26 -4.66 115.26 122.10 1ufx n ASN 97 Ca 0.61 -0.92 -0.49 0.00 -0.03 0.00 0.00 54.58 53.76 1ufx n ASN 97 Cb 0.19 -1.16 -0.05 0.00 -0.61 0.00 0.00 39.78 38.15 1ufx n ASN 97 CO 0.00 0.00 0.00 -0.24 -2.62 0.00 0.00 177.26 174.40 1ufx n SER 98 N -1.77 -0.55 0.00 6.41 2.88 -0.88 -4.93 113.62 114.79 1ufx n SER 98 Ca -0.05 1.04 0.00 0.00 -1.33 0.00 0.00 58.87 58.52 1ufx n SER 98 Cb 0.41 -0.84 0.00 0.00 -0.75 0.00 0.00 64.21 63.02 1ufx n SER 98 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1ufx n GLY 99 N 1.57 0.70 3.59 0.46 0.00 -1.26 -5.11 105.19 105.14 1ufx n GLY 99 Ca 0.17 -0.63 -0.42 0.00 0.00 0.00 0.00 46.02 45.14 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 -2.00 3.28 0.11 1.61 0.04 -1.26 -4.98 135.00 131.81 1ufx s PRO 100 Ca 0.00 1.21 0.03 0.00 0.04 0.00 0.00 61.00 62.28 1ufx s PRO 100 Cb 0.00 -4.19 -0.04 0.00 0.04 0.00 0.00 34.50 30.31 1ufx s PRO 100 CO 0.00 -1.92 -0.09 -1.54 0.04 0.00 0.00 177.00 173.49 1ufx s SER 101 N 5.93 1.47 0.00 6.66 1.04 -1.26 -5.06 113.70 122.48 1ufx s SER 101 Ca 0.74 -0.93 0.00 0.00 0.48 0.00 0.00 55.95 56.24 1ufx s SER 101 Cb -0.19 0.03 0.00 0.00 0.10 0.00 0.00 66.02 65.96 1ufx s SER 101 CO 0.32 -0.34 0.00 -0.24 0.98 0.00 0.00 173.24 173.95 1ufx n SER 102 N 0.15 0.66 0.00 7.02 2.88 -1.26 -5.30 113.62 117.77 1ufx n SER 102 Ca -0.13 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.41 1ufx n SER 102 Cb 0.59 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.05 1ufx n SER 102 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42