#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ufx s SER 2 N 0.00 6.26 -0.07 1.61 0.01 -1.26 -5.08 113.70 115.17 1ufx s SER 2 Ca 0.00 0.28 -0.26 0.00 1.31 0.00 0.00 55.95 57.28 1ufx s SER 2 Cb 0.00 -1.93 -0.03 0.00 0.21 0.00 0.00 66.02 64.27 1ufx s SER 2 CO 0.00 0.23 0.84 -0.55 0.41 0.00 0.00 173.24 174.16 1ufx s SER 3 N -2.14 7.12 -0.38 2.44 0.15 -1.26 -5.00 113.70 114.62 1ufx s SER 3 Ca 0.30 1.36 0.04 0.00 0.70 0.00 0.00 55.95 58.34 1ufx s SER 3 Cb -0.13 -2.48 0.18 0.00 -1.71 0.00 0.00 66.02 61.88 1ufx s SER 3 CO 0.22 -0.25 0.73 -0.83 1.20 0.00 0.00 173.24 174.31 1ufx s GLY 4 N 0.96 -1.33 0.04 9.45 0.00 -1.26 -5.04 107.32 110.15 1ufx s GLY 4 Ca 0.43 0.51 -0.29 0.00 0.00 0.00 0.00 44.72 45.37 1ufx s GLY 4 CO 0.20 3.82 1.43 0.23 0.00 0.00 0.00 173.10 178.78 1ufx h SER 5 N 6.69 -0.64 -1.40 1.64 0.87 -2.06 -3.40 113.55 115.25 1ufx h SER 5 Ca 0.03 -0.03 -0.48 0.00 -1.23 0.00 0.00 61.79 60.08 1ufx h SER 5 Cb 1.19 0.17 -0.00 0.00 -0.44 0.00 0.00 62.40 63.31 1ufx h SER 5 CO 0.06 -0.36 1.64 -1.20 -0.53 0.00 0.00 176.83 176.44 1ufx n SER 6 N -5.36 2.10 0.00 6.23 7.64 -1.26 -4.73 113.62 118.23 1ufx n SER 6 Ca -0.12 -0.36 0.00 0.00 1.01 0.00 0.00 58.87 59.40 1ufx n SER 6 Cb 0.33 -1.49 0.00 0.00 -1.01 0.00 0.00 64.21 62.04 1ufx n SER 6 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1ufx n GLY 7 N 6.08 1.88 2.71 0.23 0.00 -1.26 -4.88 105.19 109.95 1ufx n GLY 7 Ca 0.41 -1.23 -0.21 0.00 0.00 0.00 0.00 46.02 44.99 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 -1.98 -0.18 -0.13 2.61 2.01 0.22 -4.96 115.64 113.23 1ufx s THR 8 Ca 0.00 0.15 -0.29 0.00 0.31 0.00 0.00 61.69 61.86 1ufx s THR 8 Cb 0.00 -0.39 -0.02 0.00 0.01 0.00 0.00 72.50 72.09 1ufx s THR 8 CO 0.00 -0.03 1.31 -0.22 -0.69 0.00 0.00 174.62 174.99 1ufx s LEU 9 N 2.22 4.22 -0.30 4.42 1.98 -1.26 -1.83 118.68 128.12 1ufx s LEU 9 Ca 0.04 1.79 0.01 0.00 -2.89 0.00 0.00 54.13 53.08 1ufx s LEU 9 Cb -0.14 -3.54 0.07 0.00 0.66 0.00 0.00 46.19 43.24 1ufx s LEU 9 CO -0.07 -0.75 -0.01 -0.69 -1.89 0.00 0.00 176.35 172.94 1ufx s VAL 10 N 3.33 2.61 -0.32 1.68 1.01 0.43 -4.93 120.40 124.21 1ufx s VAL 10 Ca 0.57 -1.70 -0.29 0.00 0.00 0.00 0.00 61.98 60.56 1ufx s VAL 10 Cb -0.24 -2.61 0.01 0.00 0.00 0.00 0.00 36.38 33.54 1ufx s VAL 10 CO 0.18 -0.22 1.12 -0.60 0.00 0.00 0.00 175.10 175.58 1ufx s ARG 11 N 1.13 4.03 -0.42 2.72 3.52 -1.26 -0.26 118.95 128.40 1ufx s ARG 11 Ca -0.03 1.09 -0.07 0.00 -0.13 0.00 0.00 55.73 56.59 1ufx s ARG 11 Cb -0.20 -3.77 0.09 0.00 -1.56 0.00 0.00 34.95 29.51 1ufx s ARG 11 CO -0.04 -0.95 0.25 0.08 -0.81 0.00 0.00 175.30 173.83 1ufx s VAL 12 N 3.80 3.94 0.26 7.11 1.01 -0.85 -4.93 120.40 130.73 1ufx s VAL 12 Ca 0.47 -1.62 -0.30 0.00 0.00 0.00 0.00 61.98 60.54 1ufx s VAL 12 Cb -0.13 -3.50 -0.10 0.00 0.00 0.00 0.00 36.38 32.65 1ufx s VAL 12 CO 0.17 -0.57 1.35 -0.75 0.00 0.00 0.00 175.10 175.30 1ufx s LYS 13 N 1.34 4.34 -1.02 2.72 2.36 -1.26 -0.93 119.74 127.28 1ufx s LYS 13 Ca 0.04 2.19 -0.23 0.00 -2.55 0.00 0.00 55.97 55.41 1ufx s LYS 13 Cb -0.23 -3.13 -0.04 0.00 -1.05 0.00 0.00 37.83 33.38 1ufx s LYS 13 CO -0.00 -0.28 1.87 0.15 1.55 0.00 0.00 175.35 178.64 1ufx s LYS 14 N -0.73 2.76 -0.15 4.03 1.02 -0.98 -4.71 119.74 120.98 1ufx s LYS 14 Ca 0.55 -0.75 -0.20 0.00 0.02 0.00 0.00 55.97 55.58 1ufx s LYS 14 Cb -0.39 -5.18 -0.24 0.00 -0.52 0.00 0.00 37.83 31.49 1ufx s LYS 14 CO 0.44 -3.34 0.49 1.03 -0.92 0.00 0.00 175.35 173.05 1ufx h SER 15 N 10.42 0.17 -3.31 2.83 0.87 -1.90 -3.48 113.55 119.15 1ufx h SER 15 Ca 0.17 -0.77 -0.35 0.00 -1.23 0.00 0.00 61.79 59.61 1ufx h SER 15 Cb 0.98 -0.06 0.15 0.00 -0.44 0.00 0.00 62.40 63.04 1ufx h SER 15 CO 1.26 1.45 0.23 0.00 -0.53 0.00 0.00 176.83 179.24 1ufx n ALA 16 N -3.04 -2.01 0.11 6.23 0.00 -1.26 -4.98 120.51 115.56 1ufx n ALA 16 Ca -0.24 -1.40 0.06 0.00 0.00 0.00 0.00 53.44 51.85 1ufx n ALA 16 Cb 0.74 -0.08 0.01 0.00 0.00 0.00 0.00 19.45 20.12 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 -2.20 0.68 -2.59 0.00 0.00 -1.92 -3.47 119.26 109.76 1ufx h ALA 17 Ca -0.35 -0.37 -0.11 0.00 0.00 0.00 0.00 54.91 54.08 1ufx h ALA 17 Cb 1.01 0.06 -0.22 0.00 0.00 0.00 0.00 17.79 18.64 1ufx h ALA 17 CO 0.24 0.43 -0.20 -0.08 0.00 0.00 0.00 179.25 179.65 1ufx s THR 18 N -3.10 0.01 -0.13 0.00 -1.32 -1.26 -5.11 115.64 104.73 1ufx s THR 18 Ca 0.01 -0.12 -0.29 0.00 -1.21 0.00 0.00 61.69 60.08 1ufx s THR 18 Cb 0.08 -0.64 -0.01 0.00 -1.51 0.00 0.00 72.50 70.42 1ufx s THR 18 CO 0.76 -0.07 1.07 -0.22 -2.21 0.00 0.00 174.62 173.96 1ufx s LEU 19 N -0.28 4.21 -0.42 9.08 2.96 -1.26 -4.14 118.68 128.82 1ufx s LEU 19 Ca -0.04 1.56 0.01 0.00 -0.22 0.00 0.00 54.13 55.43 1ufx s LEU 19 Cb -0.03 -3.55 0.12 0.00 0.50 0.00 0.00 46.19 43.22 1ufx s LEU 19 CO 0.02 -0.55 0.18 -0.83 -1.32 0.00 0.00 176.35 173.86 1ufx s GLY 20 N 1.25 2.10 0.02 7.98 0.00 -1.26 -4.96 107.32 112.45 1ufx s GLY 20 Ca 0.49 -2.73 -0.04 0.00 0.00 0.00 0.00 44.72 42.45 1ufx s GLY 20 CO 0.15 1.00 0.06 -0.26 0.00 0.00 0.00 173.10 174.05 1ufx s ILE 21 N 0.71 0.11 0.03 0.90 -4.36 -1.26 -1.85 121.20 115.47 1ufx s ILE 21 Ca 0.12 -0.89 0.07 0.00 -0.26 0.00 0.00 60.65 59.69 1ufx s ILE 21 Cb -0.21 -0.48 -0.02 0.00 1.25 0.00 0.00 42.46 43.00 1ufx s ILE 21 CO -0.05 -0.49 -0.21 0.00 0.24 0.00 0.00 174.94 174.44 1ufx s ALA 22 N -1.71 1.74 0.31 2.27 0.00 0.50 -4.97 121.76 119.90 1ufx s ALA 22 Ca -0.13 -1.01 0.04 0.00 0.00 0.00 0.00 51.96 50.86 1ufx s ALA 22 Cb -0.07 -0.37 -0.03 0.00 0.00 0.00 0.00 23.12 22.66 1ufx s ALA 22 CO -0.01 0.40 0.28 0.96 0.00 0.00 0.00 175.76 177.39 1ufx s ILE 23 N -0.72 0.00 0.28 0.00 -4.36 -1.26 -1.33 121.20 113.81 1ufx s ILE 23 Ca 0.08 -1.94 -0.19 0.00 -0.26 0.00 0.00 60.65 58.34 1ufx s ILE 23 Cb -0.09 -2.51 0.02 0.00 1.25 0.00 0.00 42.46 41.13 1ufx s ILE 23 CO 0.01 0.00 0.67 -1.83 0.24 0.00 0.00 174.94 174.03 1ufx s GLU 24 N -3.54 1.76 0.09 0.37 -1.05 -0.81 -4.82 118.70 110.70 1ufx s GLU 24 Ca 0.39 -1.08 0.00 0.00 -0.15 0.00 0.00 54.97 54.13 1ufx s GLU 24 Cb 0.03 0.58 0.00 0.00 -0.44 0.00 0.00 34.13 34.30 1ufx s GLU 24 CO 0.24 -0.79 0.00 0.41 0.95 0.00 0.00 175.26 176.06 1ufx n GLY 25 N -0.45 1.03 0.00 -3.83 0.00 -1.26 -1.93 105.19 98.75 1ufx n GLY 25 Ca -0.04 -1.63 0.00 0.00 0.00 0.00 0.00 46.02 44.36 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 3.13 0.06 -0.02 0.00 0.90 -3.36 105.19 105.90 1ufx n GLY 26 Ca 0.00 -1.93 -0.02 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.58 -0.10 -0.33 4.61 0.00 -1.12 0.63 120.51 123.63 1ufx n ALA 27 Ca 0.00 0.13 0.10 0.00 0.00 0.00 0.00 53.44 53.67 1ufx n ALA 27 Cb 0.00 0.28 0.20 0.00 0.00 0.00 0.00 19.45 19.93 1ufx n ALA 27 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1ufx n ASN 28 N -3.20 -0.22 -4.80 0.00 6.94 -1.26 -4.33 115.26 108.39 1ufx n ASN 28 Ca 0.00 1.58 -0.34 0.00 -0.02 0.00 0.00 54.58 55.80 1ufx n ASN 28 Cb 0.04 -0.53 -0.06 0.00 -2.36 0.00 0.00 39.78 36.87 1ufx n ASN 28 CO 0.00 0.00 0.00 0.42 -1.03 0.00 0.00 177.26 176.65 1ufx s THR 29 N -6.03 4.24 0.27 5.53 -4.23 0.20 -4.90 115.64 110.71 1ufx s THR 29 Ca -0.13 1.54 0.13 0.00 -1.18 0.00 0.00 61.69 62.05 1ufx s THR 29 Cb 0.26 -3.70 0.27 0.00 1.34 0.00 0.00 72.50 70.66 1ufx s THR 29 CO 0.72 -0.16 1.16 -1.14 -0.54 0.00 0.00 174.62 174.66 1ufx n ARG 30 N -0.30 -0.05 -2.65 3.99 0.63 -1.26 -3.89 116.66 113.13 1ufx n ARG 30 Ca 0.06 1.03 -0.43 0.00 -0.92 0.00 0.00 57.85 57.59 1ufx n ARG 30 Cb 0.52 -1.82 -0.02 0.00 0.45 0.00 0.00 32.46 31.60 1ufx n ARG 30 CO 0.00 0.00 0.00 -1.14 -2.51 0.00 0.00 177.63 173.98 1ufx s GLN 31 N -5.20 4.10 -0.02 -0.14 2.00 -1.26 -4.94 119.66 114.19 1ufx s GLN 31 Ca -0.07 1.11 -0.26 0.00 -2.00 0.00 0.00 55.36 54.14 1ufx s GLN 31 Cb 0.25 -3.72 -0.20 0.00 0.80 0.00 0.00 33.01 30.14 1ufx s GLN 31 CO 0.58 -0.85 1.24 -1.00 -0.50 0.00 0.00 175.29 174.76 1ufx h PRO 32 N 7.98 -0.04 -6.32 1.67 0.13 -1.72 0.26 132.00 133.96 1ufx h PRO 32 Ca -0.20 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.40 1ufx h PRO 32 Cb 1.06 0.01 -0.02 0.00 0.13 0.00 0.00 31.00 32.18 1ufx h PRO 32 CO 1.02 0.43 -0.26 -0.51 -0.23 0.00 0.00 178.00 178.45 1ufx s LEU 33 N -9.23 4.17 0.27 1.56 2.01 -1.26 -2.78 118.68 113.42 1ufx s LEU 33 Ca -0.16 0.53 -0.29 0.00 0.01 0.00 0.00 54.13 54.22 1ufx s LEU 33 Cb 0.02 -3.31 -0.10 0.00 0.01 0.00 0.00 46.19 42.81 1ufx s LEU 33 CO 0.65 -0.09 1.26 -2.16 1.01 0.00 0.00 176.35 177.02 1ufx s PRO 34 N -3.35 4.44 -0.12 1.29 0.04 -1.25 -4.30 135.00 131.75 1ufx s PRO 34 Ca 0.41 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.51 1ufx s PRO 34 Cb -0.11 -3.15 -0.01 0.00 0.04 0.00 0.00 34.50 31.27 1ufx s PRO 34 CO 0.29 -0.11 -0.14 0.50 0.04 0.00 0.00 177.00 177.57 1ufx s ARG 35 N -1.08 3.29 -0.02 4.56 3.52 -0.81 -1.06 118.95 127.35 1ufx s ARG 35 Ca 0.51 -0.70 -0.30 0.00 -0.13 0.00 0.00 55.73 55.10 1ufx s ARG 35 Cb -0.37 -2.58 -0.07 0.00 -1.56 0.00 0.00 34.95 30.38 1ufx s ARG 35 CO 0.45 0.24 1.71 0.42 -0.81 0.00 0.00 175.30 177.31 1ufx s ILE 36 N 0.27 3.40 -0.13 4.11 1.01 0.17 -1.92 121.20 128.12 1ufx s ILE 36 Ca -0.10 0.54 0.09 0.00 0.00 0.00 0.00 60.65 61.19 1ufx s ILE 36 Cb -0.16 -3.35 -0.15 0.00 0.01 0.00 0.00 42.46 38.81 1ufx s ILE 36 CO 0.06 -0.04 0.01 1.33 0.00 0.00 0.00 174.94 176.30 1ufx n VAL 37 N 5.38 0.87 -3.81 2.92 0.24 -0.45 -0.30 118.33 123.19 1ufx n VAL 37 Ca 0.18 -0.50 -0.12 0.00 -2.04 0.00 0.00 64.34 61.85 1ufx n VAL 37 Cb 0.42 -0.74 -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 -2.31 0.00 -0.31 3.34 2.01 -1.19 -4.79 115.64 112.39 1ufx s THR 38 Ca -0.09 -0.04 0.02 0.00 0.31 0.00 0.00 61.69 61.89 1ufx s THR 38 Cb 0.04 -0.29 0.09 0.00 0.01 0.00 0.00 72.50 72.35 1ufx s THR 38 CO 0.49 -0.02 0.05 -0.63 -0.69 0.00 0.00 174.62 173.82 1ufx s ILE 39 N 0.02 1.63 0.44 1.82 1.01 -1.26 -0.37 121.20 124.49 1ufx s ILE 39 Ca -0.01 -1.79 -0.25 0.00 0.00 0.00 0.00 60.65 58.60 1ufx s ILE 39 Cb -0.02 -2.15 -0.09 0.00 0.01 0.00 0.00 42.46 40.21 1ufx s ILE 39 CO 0.00 -0.53 1.40 0.00 0.00 0.00 0.00 174.94 175.81 1ufx n GLN 40 N 4.55 2.19 -0.00 2.79 1.13 -0.77 -4.91 117.38 122.36 1ufx n GLN 40 Ca -0.01 0.78 -0.05 0.00 -1.94 0.00 0.00 57.00 55.78 1ufx n GLN 40 Cb 0.42 -2.57 0.17 0.00 0.11 0.00 0.00 30.24 28.37 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 2.28 0.53 -1.83 -1.09 2.43 -2.00 -3.09 114.38 111.61 1ufx h ARG 41 Ca -0.50 -0.21 -0.17 0.00 -0.81 0.00 0.00 59.98 58.28 1ufx h ARG 41 Cb 1.27 -0.02 -0.07 0.00 -0.42 0.00 0.00 29.97 30.73 1ufx h ARG 41 CO 0.61 0.76 0.13 0.41 -1.51 0.00 0.00 179.97 180.36 1ufx n GLY 42 N -0.29 3.26 3.13 2.80 0.00 -1.26 -4.54 105.19 108.30 1ufx n GLY 42 Ca -0.01 -0.67 -0.21 0.00 0.00 0.00 0.00 46.02 45.14 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 0.76 0.61 -0.02 0.00 -1.17 -4.35 107.32 104.39 1ufx s GLY 43 Ca 0.23 -0.76 0.28 0.00 0.00 0.00 0.00 44.72 44.48 1ufx s GLY 43 CO -0.02 -0.71 1.87 1.48 0.00 0.00 0.00 173.10 175.72 1ufx h SER 44 N 5.20 0.00 -0.04 1.64 4.64 -1.87 -0.19 113.55 122.93 1ufx h SER 44 Ca -0.37 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.94 1ufx h SER 44 Cb 1.17 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1ufx h SER 44 CO 0.45 0.00 -0.02 0.00 -0.87 0.00 0.00 176.83 176.39 1ufx h ALA 45 N 1.38 0.06 0.52 5.18 0.00 -1.89 -3.18 119.26 121.33 1ufx h ALA 45 Ca 0.17 -0.23 -0.02 0.00 0.00 0.00 0.00 54.91 54.83 1ufx h ALA 45 Cb 1.12 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1ufx h ALA 45 CO -0.00 -0.21 -0.32 1.25 0.00 0.00 0.00 179.25 179.97 1ufx h HIS 46 N -0.31 -0.85 -1.00 0.00 6.17 -1.22 -2.41 115.15 115.52 1ufx h HIS 46 Ca 0.01 -0.01 0.42 0.00 0.71 0.00 0.00 60.37 61.50 1ufx h HIS 46 Cb 0.46 0.30 -0.18 0.00 2.52 0.00 0.00 27.41 30.51 1ufx h HIS 46 CO 0.07 -0.49 0.53 -0.91 0.71 0.00 0.00 177.93 177.84 1ufx h ASN 47 N -0.80 0.31 0.25 3.26 2.35 -1.58 0.38 115.58 119.74 1ufx h ASN 47 Ca -0.06 0.26 -0.01 0.00 -0.55 0.00 0.00 56.30 55.94 1ufx h ASN 47 Cb 0.65 0.27 0.00 0.00 0.05 0.00 0.00 38.32 39.30 1ufx h ASN 47 CO 0.06 -0.44 -0.12 0.00 -1.65 0.00 0.00 177.43 175.28 1ufx n GLY 49 N -0.40 2.01 0.46 0.00 0.00 0.13 -4.77 105.19 102.62 1ufx n GLY 49 Ca -0.09 -0.06 0.23 0.00 0.00 0.00 0.00 46.02 46.10 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 0.00 -6.37 1.61 5.75 -1.86 -3.39 115.11 110.85 1ufx h GLN 50 Ca 0.00 0.00 -0.45 0.00 -0.15 0.00 0.00 58.65 58.05 1ufx h GLN 50 Cb 0.00 0.00 0.01 0.00 1.07 0.00 0.00 27.48 28.56 1ufx h GLN 50 CO 0.00 0.00 -0.31 -0.51 -2.65 0.00 0.00 178.83 175.36 1ufx s LEU 51 N -6.67 4.03 0.17 -2.39 1.43 -1.26 -5.13 118.68 108.87 1ufx s LEU 51 Ca -0.03 0.07 -0.01 0.00 -1.03 0.00 0.00 54.13 53.12 1ufx s LEU 51 Cb 0.13 -2.94 -0.04 0.00 0.03 0.00 0.00 46.19 43.38 1ufx s LEU 51 CO 0.46 -0.34 0.11 -0.54 0.23 0.00 0.00 176.35 176.26 1ufx s LYS 52 N -4.20 1.09 -0.21 1.70 1.02 -1.26 -5.03 119.74 112.86 1ufx s LYS 52 Ca 0.41 -1.54 -0.29 0.00 0.02 0.00 0.00 55.97 54.57 1ufx s LYS 52 Cb -0.09 0.26 -0.00 0.00 -0.52 0.00 0.00 37.83 37.48 1ufx s LYS 52 CO 0.32 -0.34 1.20 0.08 -0.92 0.00 0.00 175.35 175.69 1ufx s VAL 53 N -4.11 4.39 0.00 3.17 1.01 -1.26 -3.38 120.40 120.22 1ufx s VAL 53 Ca 0.32 1.66 0.00 0.00 0.00 0.00 0.00 61.98 63.97 1ufx s VAL 53 Cb 0.07 -4.13 0.00 0.00 0.00 0.00 0.00 36.38 32.32 1ufx s VAL 53 CO 0.08 -0.21 0.00 0.61 0.00 0.00 0.00 175.10 175.58 1ufx n GLY 54 N 3.63 0.93 3.52 4.51 0.00 0.58 -4.99 105.19 113.37 1ufx n GLY 54 Ca 0.13 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.86 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 -1.56 0.56 -0.19 1.61 3.76 -1.22 -4.57 115.29 113.68 1ufx s HIS 55 Ca 0.00 0.66 -0.04 0.00 -0.15 0.00 0.00 55.06 55.53 1ufx s HIS 55 Cb 0.00 -3.24 0.06 0.00 1.11 0.00 0.00 32.58 30.51 1ufx s HIS 55 CO 0.00 -4.02 0.07 0.08 -0.85 0.00 0.00 174.74 170.02 1ufx s VAL 56 N -2.75 0.15 -0.39 -0.90 1.01 -1.26 0.46 120.40 116.72 1ufx s VAL 56 Ca 0.69 -0.38 -0.29 0.00 0.00 0.00 0.00 61.98 62.00 1ufx s VAL 56 Cb -0.14 -0.79 0.00 0.00 0.00 0.00 0.00 36.38 35.45 1ufx s VAL 56 CO 0.58 -0.30 1.45 -0.63 0.00 0.00 0.00 175.10 176.20 1ufx s ILE 57 N 2.02 3.86 -0.13 2.22 1.01 -0.22 -3.77 121.20 126.20 1ufx s ILE 57 Ca 0.02 0.89 0.19 0.00 0.00 0.00 0.00 60.65 61.75 1ufx s ILE 57 Cb -0.16 -4.12 -0.24 0.00 0.01 0.00 0.00 42.46 37.94 1ufx s ILE 57 CO -0.11 -0.68 0.41 0.18 0.00 0.00 0.00 174.94 174.74 1ufx n LEU 58 N 8.88 0.27 -3.83 2.97 4.77 0.61 -3.81 117.00 126.86 1ufx n LEU 58 Ca 0.17 0.12 -0.12 0.00 -0.03 0.00 0.00 56.01 56.15 1ufx n LEU 58 Cb 0.48 0.23 -0.09 0.00 -2.33 0.00 0.00 43.42 41.71 1ufx n LEU 58 CO 0.69 0.26 -0.11 -0.70 -1.33 0.00 0.00 177.39 176.21 1ufx s GLU 59 N -2.89 0.55 -0.21 3.23 2.12 -1.24 -0.09 118.70 120.16 1ufx s GLU 59 Ca -0.07 -0.33 -0.04 0.00 0.36 0.00 0.00 54.97 54.88 1ufx s GLU 59 Cb 0.09 0.23 0.08 0.00 0.26 0.00 0.00 34.13 34.79 1ufx s GLU 59 CO 0.85 -0.14 0.13 0.08 -0.54 0.00 0.00 175.26 175.63 1ufx s VAL 60 N -1.37 -0.13 -1.56 3.70 1.01 0.10 -2.08 120.40 120.08 1ufx s VAL 60 Ca -0.14 -0.32 -0.01 0.00 0.00 0.00 0.00 61.98 61.50 1ufx s VAL 60 Cb -0.07 -0.71 0.00 0.00 0.00 0.00 0.00 36.38 35.61 1ufx s VAL 60 CO 0.02 -0.39 0.19 0.59 0.00 0.00 0.00 175.10 175.51 1ufx n ASN 61 N 5.28 -5.57 0.00 3.32 4.13 -1.05 -2.03 115.26 119.33 1ufx n ASN 61 Ca -0.06 -0.10 0.00 0.00 1.68 0.00 0.00 54.58 56.10 1ufx n ASN 61 Cb 0.47 -4.55 0.00 0.00 -1.54 0.00 0.00 39.78 34.17 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 -1.17 3.01 3.64 7.41 0.00 -1.26 -5.02 105.19 111.79 1ufx n GLY 62 Ca -0.18 -0.50 -0.43 0.00 0.00 0.00 0.00 46.02 44.91 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 3.98 0.13 0.99 1.02 -0.86 -4.71 118.68 119.23 1ufx s LEU 63 Ca 0.00 1.51 -0.29 0.00 0.02 0.00 0.00 54.13 55.37 1ufx s LEU 63 Cb 0.00 -3.54 -0.06 0.00 0.02 0.00 0.00 46.19 42.61 1ufx s LEU 63 CO 0.00 -1.06 0.94 0.28 0.02 0.00 0.00 176.35 176.52 1ufx s THR 64 N 4.44 4.43 -0.96 5.49 -1.32 -1.26 0.02 115.64 126.47 1ufx s THR 64 Ca 0.62 2.03 0.06 0.00 -1.21 0.00 0.00 61.69 63.20 1ufx s THR 64 Cb -0.21 -4.30 0.32 0.00 -1.51 0.00 0.00 72.50 66.80 1ufx s THR 64 CO 0.24 0.36 1.06 0.18 -2.21 0.00 0.00 174.62 174.25 1ufx n LEU 65 N 2.49 2.69 -4.65 9.08 4.77 0.87 -4.94 117.00 127.30 1ufx n LEU 65 Ca 0.01 -1.36 -0.46 0.00 -0.03 0.00 0.00 56.01 54.17 1ufx n LEU 65 Cb 0.49 -0.50 -0.04 0.00 -2.33 0.00 0.00 43.42 41.04 1ufx n LEU 65 CO 0.50 0.41 1.03 -2.11 -1.33 0.00 0.00 177.39 175.89 1ufx n ARG 66 N 0.29 1.88 -4.05 3.23 0.00 -1.26 -1.57 116.66 115.18 1ufx n ARG 66 Ca 0.11 0.67 -0.31 0.00 -0.00 0.00 0.00 57.85 58.32 1ufx n ARG 66 Cb 0.56 -2.35 -0.01 0.00 -0.00 0.00 0.00 32.46 30.66 1ufx n ARG 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1ufx n GLY 67 N 2.63 -0.41 3.23 2.89 0.00 -1.26 -4.96 105.19 107.31 1ufx n GLY 67 Ca 0.15 0.16 -0.31 0.00 0.00 0.00 0.00 46.02 46.02 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 -6.71 2.50 0.29 1.61 -0.14 -0.61 -4.71 119.74 111.97 1ufx s LYS 68 Ca 0.53 -0.84 -0.29 0.00 -1.36 0.00 0.00 55.97 54.01 1ufx s LYS 68 Cb -0.28 -2.07 -0.10 0.00 -1.68 0.00 0.00 37.83 33.70 1ufx s LYS 68 CO 0.88 0.31 1.20 -1.21 -0.76 0.00 0.00 175.35 175.77 1ufx s GLU 69 N -0.01 4.51 0.28 1.68 2.02 -1.26 -2.83 118.70 123.08 1ufx s GLU 69 Ca -0.07 1.98 0.12 0.00 0.02 0.00 0.00 54.97 57.02 1ufx s GLU 69 Cb -0.14 -3.15 0.94 0.00 0.10 0.00 0.00 34.13 31.88 1ufx s GLU 69 CO 0.04 0.01 1.25 1.58 0.02 0.00 0.00 175.26 178.17 1ufx n HIS 70 N 1.25 0.81 -0.04 1.61 -0.00 -1.21 0.18 115.22 117.81 1ufx n HIS 70 Ca 0.00 0.94 -0.10 0.00 -0.00 0.00 0.00 57.72 58.56 1ufx n HIS 70 Cb 0.44 -1.28 -0.04 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 0.25 -0.88 1.57 1.12 -1.90 -0.57 114.38 113.97 1ufx h ARG 71 Ca 0.62 -0.03 0.05 0.00 -1.11 0.00 0.00 59.98 59.51 1ufx h ARG 71 Cb 1.56 -0.05 -0.05 0.00 -0.01 0.00 0.00 29.97 31.42 1ufx h ARG 71 CO -0.65 0.24 0.58 1.49 -3.11 0.00 0.00 179.97 178.51 1ufx h GLU 72 N 0.19 1.03 -0.19 0.20 4.57 0.16 -2.48 114.58 118.06 1ufx h GLU 72 Ca 0.06 -0.06 -0.06 0.00 -1.18 0.00 0.00 59.36 58.12 1ufx h GLU 72 Cb 0.06 -0.23 -0.00 0.00 -0.16 0.00 0.00 28.75 28.41 1ufx h GLU 72 CO -0.01 0.68 -0.11 0.00 -1.18 0.00 0.00 179.01 178.39 1ufx h ALA 73 N 1.50 0.27 -1.08 2.92 0.00 -0.96 -2.77 119.26 119.13 1ufx h ALA 73 Ca 0.36 -0.29 0.29 0.00 0.00 0.00 0.00 54.91 55.27 1ufx h ALA 73 Cb 0.09 -0.06 -0.10 0.00 0.00 0.00 0.00 17.79 17.72 1ufx h ALA 73 CO -0.12 0.11 0.70 0.00 0.00 0.00 0.00 179.25 179.94 1ufx h ALA 74 N 0.69 2.32 -0.01 0.00 0.00 -0.64 0.18 119.26 121.80 1ufx h ALA 74 Ca 0.04 0.07 -0.20 0.00 0.00 0.00 0.00 54.91 54.82 1ufx h ALA 74 Cb 0.60 0.06 0.02 0.00 0.00 0.00 0.00 17.79 18.46 1ufx h ALA 74 CO 0.03 -0.76 -0.77 -0.09 0.00 0.00 0.00 179.25 177.67 1ufx h ARG 75 N 0.34 0.53 -0.30 0.00 2.43 -1.41 -2.58 114.38 113.39 1ufx h ARG 75 Ca 0.63 -0.56 0.01 0.00 -0.81 0.00 0.00 59.98 59.24 1ufx h ARG 75 Cb 1.68 0.16 -0.02 0.00 -0.42 0.00 0.00 29.97 31.37 1ufx h ARG 75 CO -0.31 1.19 0.18 0.82 -1.51 0.00 0.00 179.97 180.34 1ufx h ILE 76 N 0.10 1.05 0.05 1.20 2.04 -0.47 0.07 117.51 121.56 1ufx h ILE 76 Ca -0.09 -0.13 -0.00 0.00 1.00 0.00 0.00 64.86 65.64 1ufx h ILE 76 Cb 1.45 0.64 0.00 0.00 -0.74 0.00 0.00 36.82 38.17 1ufx h ILE 76 CO 0.15 0.07 -0.02 0.40 0.00 0.00 0.00 178.15 178.75 1ufx h ILE 77 N 0.38 1.06 -0.43 -0.67 2.04 -1.06 -2.67 117.51 116.16 1ufx h ILE 77 Ca 0.12 -0.36 0.06 0.00 1.00 0.00 0.00 64.86 65.67 1ufx h ILE 77 Cb -0.02 1.30 -0.05 0.00 -0.74 0.00 0.00 36.82 37.32 1ufx h ILE 77 CO -0.04 0.09 0.14 0.00 0.00 0.00 0.00 178.15 178.34 1ufx h ALA 78 N 0.72 0.51 -0.20 1.87 0.00 -1.32 -0.37 119.26 120.47 1ufx h ALA 78 Ca -0.01 0.06 0.06 0.00 0.00 0.00 0.00 54.91 55.02 1ufx h ALA 78 Cb 0.20 0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 1ufx h ALA 78 CO 0.01 -0.25 0.18 0.93 0.00 0.00 0.00 179.25 180.13 1ufx h GLU 79 N 0.30 0.00 0.00 0.00 4.39 -0.89 0.33 114.58 118.72 1ufx h GLU 79 Ca 0.20 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.90 1ufx h GLU 79 Cb 0.20 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.85 1ufx h GLU 79 CO -0.21 0.00 0.00 0.00 -1.16 0.00 0.00 179.01 177.64 1ufx h ALA 80 N 1.82 1.00 0.05 3.43 0.00 -0.71 -3.15 119.26 121.70 1ufx h ALA 80 Ca 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.62 1ufx h ALA 80 Cb 0.46 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 1ufx h ALA 80 CO -0.00 0.00 -2.30 0.34 0.00 0.00 0.00 179.25 177.29 1ufx n PHE 81 N -2.30 0.46 0.33 0.00 7.35 0.11 -4.54 117.46 118.87 1ufx n PHE 81 Ca 0.04 0.10 -0.18 0.00 -0.76 0.00 0.00 57.45 56.65 1ufx n PHE 81 Cb 0.37 -1.06 -0.09 0.00 0.35 0.00 0.00 39.48 39.05 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 -0.00 -0.96 -6.11 -4.13 1.57 -1.29 -3.43 116.57 102.20 1ufx h LYS 82 Ca -0.52 0.07 -0.60 0.00 -1.87 0.00 0.00 60.65 57.72 1ufx h LYS 82 Cb 1.94 0.22 0.17 0.00 0.08 0.00 0.00 32.23 34.64 1ufx h LYS 82 CO -0.03 -0.64 -0.94 -2.37 -0.57 0.00 0.00 179.45 174.89 1ufx n THR 83 N -5.55 0.60 -0.10 -0.16 5.66 -1.19 -4.92 114.28 108.62 1ufx n THR 83 Ca -0.13 -0.50 -0.10 0.00 -3.05 0.00 0.00 64.05 60.27 1ufx n THR 83 Cb 0.44 -0.16 -0.15 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 1.13 0.74 -0.34 1.09 5.02 -1.26 -4.55 118.16 119.99 1ufx n LYS 84 Ca 0.09 0.00 -0.11 0.00 -2.02 0.00 0.00 58.31 56.28 1ufx n LYS 84 Cb 0.46 -1.51 -0.08 0.00 -0.02 0.00 0.00 35.03 33.87 1ufx n LYS 84 CO 0.00 0.00 0.00 -0.44 -0.52 0.00 0.00 177.40 176.44 1ufx h ASP 85 N 0.00 -2.00 -3.28 4.39 5.19 -1.98 -3.37 116.42 115.36 1ufx h ASP 85 Ca -0.54 0.30 -0.58 0.00 -0.62 0.00 0.00 57.03 55.59 1ufx h ASP 85 Cb 2.20 0.88 -0.07 0.00 0.18 0.00 0.00 39.33 42.52 1ufx h ASP 85 CO 0.02 -0.28 -0.14 -0.60 -3.12 0.00 0.00 179.24 175.12 1ufx s ARG 86 N -5.59 4.28 -0.49 3.56 3.52 -1.26 -4.97 118.95 118.00 1ufx s ARG 86 Ca -0.13 0.46 0.03 0.00 -0.13 0.00 0.00 55.73 55.96 1ufx s ARG 86 Cb 0.11 -3.40 0.59 0.00 -1.56 0.00 0.00 34.95 30.70 1ufx s ARG 86 CO 0.63 0.26 1.90 -0.25 -0.81 0.00 0.00 175.30 177.02 1ufx n ASP 87 N 3.31 4.74 -3.67 -2.12 9.92 -1.26 -4.91 116.55 122.56 1ufx n ASP 87 Ca -0.08 -3.68 -0.03 0.00 -0.53 0.00 0.00 54.79 50.47 1ufx n ASP 87 Cb 0.52 -0.85 -0.01 0.00 -0.64 0.00 0.00 41.12 40.13 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 -3.45 -0.13 -0.18 1.24 -0.85 -1.26 -2.32 117.35 110.40 1ufx s TYR 88 Ca 0.58 -0.07 -0.01 0.00 -0.52 0.00 0.00 57.07 57.04 1ufx s TYR 88 Cb 0.48 0.59 0.05 0.00 0.38 0.00 0.00 41.96 43.46 1ufx s TYR 88 CO 0.07 -0.59 -0.01 0.42 -1.52 0.00 0.00 175.55 173.91 1ufx s ILE 89 N -2.96 0.88 -0.23 -3.49 1.01 -0.11 -4.91 121.20 111.38 1ufx s ILE 89 Ca 0.12 -0.63 -0.29 0.00 0.00 0.00 0.00 60.65 59.84 1ufx s ILE 89 Cb 0.00 -1.20 -0.02 0.00 0.01 0.00 0.00 42.46 41.25 1ufx s ILE 89 CO -0.01 -0.03 1.47 -1.81 0.00 0.00 0.00 174.94 174.55 1ufx s ASP 90 N 1.71 6.56 -0.35 3.58 1.01 -1.26 -2.02 116.67 125.91 1ufx s ASP 90 Ca -0.01 1.52 -0.06 0.00 0.71 0.00 0.00 52.55 54.71 1ufx s ASP 90 Cb -0.16 -2.54 0.05 0.00 1.01 0.00 0.00 42.92 41.28 1ufx s ASP 90 CO -0.07 -1.12 0.13 -0.36 0.21 0.00 0.00 175.17 173.96 1ufx s PHE 91 N 4.64 3.29 -0.51 4.23 0.08 0.64 -2.54 117.98 127.81 1ufx s PHE 91 Ca 0.64 -1.54 -0.22 0.00 0.12 0.00 0.00 56.93 55.93 1ufx s PHE 91 Cb -0.22 -2.43 0.04 0.00 -0.57 0.00 0.00 43.02 39.84 1ufx s PHE 91 CO 0.25 -0.77 0.78 -1.17 -0.10 0.00 0.00 175.22 174.22 1ufx s LEU 92 N 1.38 4.45 0.26 -0.37 2.96 -0.88 -0.43 118.68 126.04 1ufx s LEU 92 Ca -0.01 -0.49 0.10 0.00 -0.22 0.00 0.00 54.13 53.51 1ufx s LEU 92 Cb -0.20 -2.72 -0.04 0.00 0.50 0.00 0.00 46.19 43.73 1ufx s LEU 92 CO 0.02 -1.02 -0.07 0.68 -1.32 0.00 0.00 176.35 174.64 1ufx s VAL 93 N 3.29 3.17 -0.01 1.68 -7.23 -0.76 -0.29 120.40 120.25 1ufx s VAL 93 Ca 0.24 -2.01 0.04 0.00 -1.81 0.00 0.00 61.98 58.44 1ufx s VAL 93 Cb -0.15 -2.67 -0.06 0.00 0.56 0.00 0.00 36.38 34.06 1ufx s VAL 93 CO 0.17 -0.35 0.08 1.07 -0.31 0.00 0.00 175.10 175.76 1ufx n THR 94 N -0.72 0.03 -3.41 5.32 5.66 -1.25 0.69 114.28 120.61 1ufx n THR 94 Ca -0.07 -0.10 -0.19 0.00 -3.05 0.00 0.00 64.05 60.65 1ufx n THR 94 Cb 0.59 0.25 0.08 0.00 -1.55 0.00 0.00 70.33 69.70 1ufx n THR 94 CO 0.00 0.00 0.00 -0.62 -3.05 0.00 0.00 175.07 171.40 1ufx n GLU 95 N -1.70 -6.70 -0.92 1.09 1.02 -1.26 -4.90 120.64 107.28 1ufx n GLU 95 Ca -0.01 0.78 -0.35 0.00 -0.02 0.00 0.00 57.16 57.55 1ufx n GLU 95 Cb 0.16 -5.63 0.07 0.00 -0.02 0.00 0.00 31.44 26.02 1ufx n GLU 95 CO 0.00 0.00 0.00 1.19 1.18 0.00 0.00 177.13 179.50 1ufx n PHE 96 N -4.30 -3.41 -3.27 -0.32 3.72 -1.26 -4.89 117.46 103.73 1ufx n PHE 96 Ca -0.15 0.14 -0.43 0.00 -0.05 0.00 0.00 57.45 56.96 1ufx n PHE 96 Cb 0.61 -1.53 -0.08 0.00 -0.94 0.00 0.00 39.48 37.55 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 -1.34 6.20 0.26 4.37 3.84 -1.26 -4.95 114.94 122.05 1ufx s ASN 97 Ca 0.45 -0.83 -0.13 0.00 0.21 0.00 0.00 52.86 52.57 1ufx s ASN 97 Cb -0.15 -2.24 0.35 0.00 -0.55 0.00 0.00 41.25 38.66 1ufx s ASN 97 CO 0.75 -0.70 1.55 -1.54 -2.79 0.00 0.00 177.10 174.37 1ufx n SER 98 N 5.76 -0.50 0.00 -4.21 3.41 -1.26 -4.91 113.62 111.91 1ufx n SER 98 Ca -0.07 1.73 0.00 0.00 -0.26 0.00 0.00 58.87 60.26 1ufx n SER 98 Cb 0.46 -0.46 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1ufx n SER 98 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1ufx n GLY 99 N -1.55 0.75 0.00 5.00 0.00 -1.26 -4.86 105.19 103.27 1ufx n GLY 99 Ca 0.13 -0.24 0.07 0.00 0.00 0.00 0.00 46.02 45.99 1ufx n GLY 99 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1ufx n PRO 100 N 0.00 0.33 -3.74 1.61 -0.04 -1.26 -4.74 135.00 127.16 1ufx n PRO 100 Ca 0.00 0.08 -0.22 0.00 -0.04 0.00 0.00 63.50 63.32 1ufx n PRO 100 Cb 0.00 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 31.92 1ufx n PRO 100 CO 0.00 0.00 0.00 -1.12 -0.04 0.00 0.00 175.50 174.34 1ufx s SER 101 N -2.31 4.85 -0.08 3.54 0.01 -1.26 -5.13 113.70 113.31 1ufx s SER 101 Ca 0.18 -0.85 0.02 0.00 1.31 0.00 0.00 55.95 56.61 1ufx s SER 101 Cb 0.10 -0.54 0.01 0.00 0.21 0.00 0.00 66.02 65.80 1ufx s SER 101 CO 0.20 -0.62 -0.14 -0.94 0.41 0.00 0.00 173.24 172.16 1ufx s SER 102 N -4.06 2.05 0.00 2.44 1.04 -1.26 -4.75 113.70 109.16 1ufx s SER 102 Ca 0.46 -0.35 0.00 0.00 0.48 0.00 0.00 55.95 56.54 1ufx s SER 102 Cb -0.01 -0.93 0.00 0.00 0.10 0.00 0.00 66.02 65.18 1ufx s SER 102 CO 0.26 0.03 0.00 0.61 0.98 0.00 0.00 173.24 175.12