#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 5.74 -0.13 1.61 0.15 -1.26 -5.04 113.70 114.77 1ufx s SER 2 Ca 0.00 2.54 -0.18 0.00 0.70 0.00 0.00 55.95 59.01 1ufx s SER 2 Cb 0.00 -2.62 0.04 0.00 -1.71 0.00 0.00 66.02 61.73 1ufx s SER 2 CO 0.00 -1.23 0.47 -0.94 1.20 0.00 0.00 173.24 172.74 1ufx s SER 3 N -1.14 -0.46 -0.26 5.45 1.04 -1.26 -5.04 113.70 112.03 1ufx s SER 3 Ca 0.67 0.77 -0.01 0.00 0.48 0.00 0.00 55.95 57.86 1ufx s SER 3 Cb -0.35 0.80 0.00 0.00 0.10 0.00 0.00 66.02 66.58 1ufx s SER 3 CO 0.42 -0.27 0.02 0.61 0.98 0.00 0.00 173.24 174.99 1ufx n GLY 4 N 2.31 -3.84 3.59 7.32 0.00 -1.26 -5.03 105.19 108.28 1ufx n GLY 4 Ca -0.16 0.52 -0.30 0.00 0.00 0.00 0.00 46.02 46.08 1ufx n GLY 4 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1ufx s SER 5 N -1.47 4.48 -0.12 1.61 0.15 -1.26 -5.11 113.70 111.98 1ufx s SER 5 Ca -0.02 -0.33 -0.18 0.00 0.70 0.00 0.00 55.95 56.12 1ufx s SER 5 Cb 0.00 -0.90 -0.04 0.00 -1.71 0.00 0.00 66.02 63.36 1ufx s SER 5 CO 0.69 0.19 0.46 -0.55 1.20 0.00 0.00 173.24 175.23 1ufx s SER 6 N -2.09 6.66 0.00 5.45 0.15 -1.26 -5.01 113.70 117.60 1ufx s SER 6 Ca 0.21 0.79 0.00 0.00 0.70 0.00 0.00 55.95 57.65 1ufx s SER 6 Cb -0.11 -2.28 0.00 0.00 -1.71 0.00 0.00 66.02 61.92 1ufx s SER 6 CO 0.13 0.01 0.00 0.61 1.20 0.00 0.00 173.24 175.19 1ufx n GLY 7 N 3.26 1.49 2.64 9.45 0.00 -1.26 -4.84 105.19 115.93 1ufx n GLY 7 Ca -0.08 -1.14 -0.28 0.00 0.00 0.00 0.00 46.02 44.53 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 -2.00 0.21 0.03 2.61 2.01 0.22 -4.96 115.64 113.76 1ufx s THR 8 Ca 0.00 -0.59 -0.30 0.00 0.31 0.00 0.00 61.69 61.11 1ufx s THR 8 Cb 0.00 -0.95 -0.09 0.00 0.01 0.00 0.00 72.50 71.47 1ufx s THR 8 CO 0.00 -0.43 1.96 -0.22 -0.69 0.00 0.00 174.62 175.24 1ufx s LEU 9 N 1.98 4.42 -0.27 4.42 1.98 -1.26 -2.79 118.68 127.16 1ufx s LEU 9 Ca 0.04 2.64 0.03 0.00 -2.89 0.00 0.00 54.13 53.95 1ufx s LEU 9 Cb -0.16 -3.53 0.07 0.00 0.66 0.00 0.00 46.19 43.22 1ufx s LEU 9 CO -0.18 -1.06 -0.06 -0.69 -1.89 0.00 0.00 176.35 172.47 1ufx s VAL 10 N 4.49 1.99 -0.22 1.68 1.01 0.04 -4.96 120.40 124.43 1ufx s VAL 10 Ca 0.88 -1.65 -0.24 0.00 0.00 0.00 0.00 61.98 60.96 1ufx s VAL 10 Cb -0.42 -2.21 -0.01 0.00 0.00 0.00 0.00 36.38 33.74 1ufx s VAL 10 CO 0.41 -0.17 0.81 -0.60 0.00 0.00 0.00 175.10 175.55 1ufx s ARG 11 N 1.15 4.21 -0.46 2.72 3.52 -1.26 -0.14 118.95 128.69 1ufx s ARG 11 Ca -0.04 0.92 -0.04 0.00 -0.13 0.00 0.00 55.73 56.44 1ufx s ARG 11 Cb -0.19 -3.63 0.12 0.00 -1.56 0.00 0.00 34.95 29.69 1ufx s ARG 11 CO -0.06 -0.45 0.28 0.08 -0.81 0.00 0.00 175.30 174.33 1ufx s VAL 12 N 2.62 3.52 0.30 7.11 1.01 -0.56 -3.42 120.40 130.98 1ufx s VAL 12 Ca 0.35 -2.21 -0.29 0.00 0.00 0.00 0.00 61.98 59.83 1ufx s VAL 12 Cb -0.16 -3.37 -0.10 0.00 0.00 0.00 0.00 36.38 32.75 1ufx s VAL 12 CO 0.09 -0.74 1.27 -0.75 0.00 0.00 0.00 175.10 174.97 1ufx s LYS 13 N 0.92 4.41 -1.01 2.72 2.36 -1.26 -0.50 119.74 127.37 1ufx s LYS 13 Ca 0.10 2.13 -0.25 0.00 -2.55 0.00 0.00 55.97 55.39 1ufx s LYS 13 Cb -0.23 -3.11 -0.14 0.00 -1.05 0.00 0.00 37.83 33.30 1ufx s LYS 13 CO -0.04 -0.13 2.11 0.15 1.55 0.00 0.00 175.35 179.00 1ufx s LYS 14 N -1.49 1.82 -0.19 4.03 1.02 -0.48 -4.54 119.74 119.91 1ufx s LYS 14 Ca 0.49 -0.37 -0.11 0.00 0.02 0.00 0.00 55.97 56.01 1ufx s LYS 14 Cb -0.38 -5.01 -0.08 0.00 -0.52 0.00 0.00 37.83 31.84 1ufx s LYS 14 CO 0.49 -4.55 -0.26 0.45 -0.92 0.00 0.00 175.35 170.56 1ufx n SER 15 N 17.24 1.46 -4.46 2.83 2.88 -1.26 -5.01 113.62 127.30 1ufx n SER 15 Ca 0.43 0.25 -0.28 0.00 -1.33 0.00 0.00 58.87 57.94 1ufx n SER 15 Cb 0.46 -0.60 0.26 0.00 -0.75 0.00 0.00 64.21 63.58 1ufx n SER 15 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1ufx n ALA 16 N -3.95 -3.02 0.02 -1.46 0.00 -1.26 -4.97 120.51 105.87 1ufx n ALA 16 Ca -0.36 -1.21 -0.12 0.00 0.00 0.00 0.00 53.44 51.75 1ufx n ALA 16 Cb 0.73 -1.98 -0.09 0.00 0.00 0.00 0.00 19.45 18.11 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 -2.72 -0.12 -3.31 0.00 0.00 -1.96 -3.45 119.26 107.70 1ufx h ALA 17 Ca -0.62 -0.27 -0.38 0.00 0.00 0.00 0.00 54.91 53.64 1ufx h ALA 17 Cb 1.34 0.04 -0.38 0.00 0.00 0.00 0.00 17.79 18.79 1ufx h ALA 17 CO 0.49 -0.25 -0.75 0.95 0.00 0.00 0.00 179.25 179.70 1ufx s THR 18 N -3.55 0.01 -0.47 0.00 -4.23 -1.26 -5.09 115.64 101.04 1ufx s THR 18 Ca -0.15 0.34 -0.44 0.00 -1.18 0.00 0.00 61.69 60.26 1ufx s THR 18 Cb 0.00 -0.24 -0.19 0.00 1.34 0.00 0.00 72.50 73.42 1ufx s THR 18 CO 0.57 0.19 1.88 -0.11 -0.54 0.00 0.00 174.62 176.62 1ufx n LEU 19 N 5.17 1.16 -4.07 4.79 7.94 -1.26 -4.56 117.00 126.17 1ufx n LEU 19 Ca -0.06 0.91 -0.35 0.00 -1.11 0.00 0.00 56.01 55.40 1ufx n LEU 19 Cb 0.50 -0.93 -0.11 0.00 0.53 0.00 0.00 43.42 43.41 1ufx n LEU 19 CO 0.08 -0.77 -0.02 -0.83 -1.11 0.00 0.00 177.39 174.74 1ufx s GLY 20 N 4.60 2.45 -0.06 -3.96 0.00 -1.26 -4.93 107.32 104.16 1ufx s GLY 20 Ca 1.11 -3.21 -0.15 0.00 0.00 0.00 0.00 44.72 42.47 1ufx s GLY 20 CO 0.72 1.08 0.36 -0.26 0.00 0.00 0.00 173.10 175.00 1ufx s ILE 21 N -0.02 0.03 0.12 0.90 -4.36 -1.26 -2.40 121.20 114.21 1ufx s ILE 21 Ca 0.16 -0.27 0.08 0.00 -0.26 0.00 0.00 60.65 60.37 1ufx s ILE 21 Cb -0.21 -0.61 -0.04 0.00 1.25 0.00 0.00 42.46 42.85 1ufx s ILE 21 CO -0.03 -0.15 -0.19 0.00 0.24 0.00 0.00 174.94 174.81 1ufx s ALA 22 N -0.75 1.80 0.30 2.27 0.00 -0.02 -5.00 121.76 120.36 1ufx s ALA 22 Ca -0.08 -1.30 0.02 0.00 0.00 0.00 0.00 51.96 50.59 1ufx s ALA 22 Cb -0.04 -0.21 -0.02 0.00 0.00 0.00 0.00 23.12 22.85 1ufx s ALA 22 CO 0.03 0.30 0.30 0.96 0.00 0.00 0.00 175.76 177.35 1ufx s ILE 23 N -1.48 0.00 0.12 0.00 -4.36 -1.26 -1.59 121.20 112.62 1ufx s ILE 23 Ca 0.09 -1.87 -0.23 0.00 -0.26 0.00 0.00 60.65 58.38 1ufx s ILE 23 Cb -0.08 -2.52 0.06 0.00 1.25 0.00 0.00 42.46 41.17 1ufx s ILE 23 CO 0.05 0.00 0.57 -1.83 0.24 0.00 0.00 174.94 173.97 1ufx s GLU 24 N -3.53 1.19 0.00 0.37 -1.05 -0.64 -4.79 118.70 110.24 1ufx s GLU 24 Ca 0.37 -0.39 0.00 0.00 -0.15 0.00 0.00 54.97 54.80 1ufx s GLU 24 Cb 0.03 0.55 0.00 0.00 -0.44 0.00 0.00 34.13 34.26 1ufx s GLU 24 CO 0.22 -0.49 0.00 0.41 0.95 0.00 0.00 175.26 176.35 1ufx n GLY 25 N -0.11 0.19 0.00 -3.83 0.00 -1.26 -1.90 105.19 98.27 1ufx n GLY 25 Ca -0.17 -1.86 0.00 0.00 0.00 0.00 0.00 46.02 43.99 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 3.67 0.58 -0.02 0.00 -0.28 -3.38 105.19 105.77 1ufx n GLY 26 Ca 0.00 -1.57 0.39 0.00 0.00 0.00 0.00 46.02 44.84 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 -0.78 1.38 0.25 4.61 0.00 -1.16 0.65 120.51 125.45 1ufx n ALA 27 Ca 0.00 0.47 -0.16 0.00 0.00 0.00 0.00 53.44 53.76 1ufx n ALA 27 Cb 0.00 -0.82 -0.08 0.00 0.00 0.00 0.00 19.45 18.54 1ufx n ALA 27 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 177.50 176.53 1ufx h ASN 28 N 0.00 -0.50 -3.70 0.00 -0.73 -1.87 -3.45 115.58 105.34 1ufx h ASN 28 Ca 0.68 -0.01 -0.38 0.00 1.87 0.00 0.00 56.30 58.46 1ufx h ASN 28 Cb 3.12 0.13 0.15 0.00 0.27 0.00 0.00 38.32 41.99 1ufx h ASN 28 CO -0.01 -0.32 0.36 1.07 -0.37 0.00 0.00 177.43 178.16 1ufx n THR 29 N -5.33 0.00 0.26 -3.57 5.66 0.21 -4.93 114.28 106.58 1ufx n THR 29 Ca -0.11 -0.89 0.12 0.00 -3.05 0.00 0.00 64.05 60.12 1ufx n THR 29 Cb 0.26 -1.54 0.77 0.00 -1.55 0.00 0.00 70.33 68.26 1ufx n THR 29 CO 0.00 0.00 0.00 0.03 -3.05 0.00 0.00 175.07 172.05 1ufx h ARG 30 N 0.00 0.00 -5.88 1.09 3.08 -1.86 -3.39 114.38 107.41 1ufx h ARG 30 Ca -0.37 0.00 -0.61 0.00 0.07 0.00 0.00 59.98 59.07 1ufx h ARG 30 Cb 1.04 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.98 1ufx h ARG 30 CO 0.27 0.00 0.44 -1.14 -1.07 0.00 0.00 179.97 178.46 1ufx s GLN 31 N -4.87 3.67 0.00 0.04 2.00 -1.26 -4.94 119.66 114.30 1ufx s GLN 31 Ca -0.05 0.25 -0.24 0.00 -2.00 0.00 0.00 55.36 53.32 1ufx s GLN 31 Cb 0.16 -3.85 -0.18 0.00 0.80 0.00 0.00 33.01 29.94 1ufx s GLN 31 CO 0.62 -0.97 1.30 -1.00 -0.50 0.00 0.00 175.29 174.73 1ufx h PRO 32 N 8.66 0.13 -6.20 1.67 0.13 -1.77 -0.71 132.00 133.89 1ufx h PRO 32 Ca -0.24 -0.07 -0.52 0.00 -0.87 0.00 0.00 66.00 64.30 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 0.95 0.57 -0.36 -0.51 -0.23 0.00 0.00 178.00 178.42 1ufx s LEU 33 N -9.19 4.24 0.19 1.56 2.01 -1.26 -3.00 118.68 113.24 1ufx s LEU 33 Ca -0.15 0.32 -0.30 0.00 0.01 0.00 0.00 54.13 54.00 1ufx s LEU 33 Cb 0.03 -3.09 -0.09 0.00 0.01 0.00 0.00 46.19 43.05 1ufx s LEU 33 CO 0.70 -0.04 1.31 -2.16 1.01 0.00 0.00 176.35 177.17 1ufx s PRO 34 N -3.45 4.39 -0.15 1.29 0.04 -1.24 -4.43 135.00 131.44 1ufx s PRO 34 Ca 0.37 2.04 -0.01 0.00 0.04 0.00 0.00 61.00 63.45 1ufx s PRO 34 Cb -0.11 -3.20 -0.01 0.00 0.04 0.00 0.00 34.50 31.22 1ufx s PRO 34 CO 0.29 -0.26 -0.12 0.50 0.04 0.00 0.00 177.00 177.46 1ufx s ARG 35 N -0.03 3.36 0.12 4.56 3.52 -0.80 -1.08 118.95 128.60 1ufx s ARG 35 Ca 0.57 -0.68 -0.31 0.00 -0.13 0.00 0.00 55.73 55.18 1ufx s ARG 35 Cb -0.36 -2.71 -0.10 0.00 -1.56 0.00 0.00 34.95 30.22 1ufx s ARG 35 CO 0.38 0.09 1.78 0.42 -0.81 0.00 0.00 175.30 177.16 1ufx s ILE 36 N 0.66 2.59 -0.13 4.11 1.01 0.19 -1.62 121.20 128.01 1ufx s ILE 36 Ca -0.06 0.15 0.08 0.00 0.00 0.00 0.00 60.65 60.81 1ufx s ILE 36 Cb -0.15 -3.09 -0.14 0.00 0.01 0.00 0.00 42.46 39.09 1ufx s ILE 36 CO 0.02 0.00 -0.01 1.33 0.00 0.00 0.00 174.94 176.28 1ufx n VAL 37 N 4.64 0.86 -3.77 2.92 0.24 -0.62 -1.43 118.33 121.17 1ufx n VAL 37 Ca 0.17 -0.46 -0.13 0.00 -2.04 0.00 0.00 64.34 61.88 1ufx n VAL 37 Cb 0.38 -0.79 -0.14 0.00 -1.47 0.00 0.00 33.84 31.82 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 -2.30 -0.03 -0.37 3.34 2.01 -1.23 -4.77 115.64 112.28 1ufx s THR 38 Ca -0.11 0.11 0.04 0.00 0.31 0.00 0.00 61.69 62.04 1ufx s THR 38 Cb 0.04 -0.25 0.11 0.00 0.01 0.00 0.00 72.50 72.41 1ufx s THR 38 CO 0.46 0.04 0.10 -0.63 -0.69 0.00 0.00 174.62 173.90 1ufx s ILE 39 N 0.78 2.21 0.20 1.82 1.01 -1.26 -0.84 121.20 125.11 1ufx s ILE 39 Ca -0.06 -2.47 -0.32 0.00 0.00 0.00 0.00 60.65 57.80 1ufx s ILE 39 Cb -0.07 -2.62 -0.15 0.00 0.01 0.00 0.00 42.46 39.63 1ufx s ILE 39 CO -0.04 -0.65 1.31 0.00 0.00 0.00 0.00 174.94 175.56 1ufx n GLN 40 N 4.06 1.63 0.29 2.79 1.13 -1.01 -4.83 117.38 121.44 1ufx n GLN 40 Ca 0.04 0.58 0.14 0.00 -1.94 0.00 0.00 57.00 55.82 1ufx n GLN 40 Cb 0.40 -2.18 0.88 0.00 0.11 0.00 0.00 30.24 29.45 1ufx n GLN 40 CO 0.00 0.00 0.00 0.00 -1.44 0.00 0.00 177.06 175.62 1ufx h ARG 41 N 3.97 0.00 -0.99 -1.09 2.47 -1.99 -1.61 114.38 115.14 1ufx h ARG 41 Ca -0.44 0.00 -0.57 0.00 -1.26 0.00 0.00 59.98 57.70 1ufx h ARG 41 Cb 1.31 0.00 -0.30 0.00 -1.65 0.00 0.00 29.97 29.32 1ufx h ARG 41 CO 0.74 0.01 0.73 0.41 0.56 0.00 0.00 179.97 182.42 1ufx n GLY 42 N -1.31 4.99 3.62 0.04 0.00 -1.26 -4.55 105.19 106.73 1ufx n GLY 42 Ca -0.03 -1.52 -0.33 0.00 0.00 0.00 0.00 46.02 44.14 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 -1.50 1.78 0.50 -0.02 0.00 -0.60 -4.55 107.32 102.93 1ufx s GLY 43 Ca 0.60 -0.96 0.26 0.00 0.00 0.00 0.00 44.72 44.62 1ufx s GLY 43 CO 0.07 -0.80 1.90 1.48 0.00 0.00 0.00 173.10 175.75 1ufx h SER 44 N 4.67 0.13 0.22 1.64 4.64 -1.86 0.30 113.55 123.29 1ufx h SER 44 Ca -0.49 0.01 -0.15 0.00 -0.47 0.00 0.00 61.79 60.69 1ufx h SER 44 Cb 1.17 -0.01 -0.01 0.00 -0.31 0.00 0.00 62.40 63.24 1ufx h SER 44 CO 0.54 0.05 -0.59 0.00 -0.87 0.00 0.00 176.83 175.97 1ufx h ALA 45 N 1.61 0.78 0.12 5.18 0.00 -1.87 0.36 119.26 125.44 1ufx h ALA 45 Ca 0.40 -0.53 -0.01 0.00 0.00 0.00 0.00 54.91 54.77 1ufx h ALA 45 Cb 1.38 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 19.09 1ufx h ALA 45 CO -0.06 0.71 -0.06 1.25 0.00 0.00 0.00 179.25 181.09 1ufx h HIS 46 N 0.28 -0.15 0.04 0.00 6.17 -0.68 -3.37 115.15 117.44 1ufx h HIS 46 Ca -0.00 -0.00 -0.00 0.00 0.71 0.00 0.00 60.37 61.07 1ufx h HIS 46 Cb 1.11 0.05 0.00 0.00 2.52 0.00 0.00 27.41 31.09 1ufx h HIS 46 CO 0.03 0.34 -0.02 -0.91 0.71 0.00 0.00 177.93 178.08 1ufx h ASN 47 N -0.78 -0.04 -1.77 3.26 2.35 -1.32 -3.46 115.58 113.81 1ufx h ASN 47 Ca -0.02 -0.55 -0.45 0.00 -0.55 0.00 0.00 56.30 54.73 1ufx h ASN 47 Cb 0.55 0.01 -0.00 0.00 0.05 0.00 0.00 38.32 38.93 1ufx h ASN 47 CO 0.03 0.55 -0.36 0.00 -1.65 0.00 0.00 177.43 176.00 1ufx n GLY 49 N -1.59 -5.11 3.55 0.00 0.00 -1.22 -4.01 105.19 96.81 1ufx n GLY 49 Ca 0.00 -0.38 -0.38 0.00 0.00 0.00 0.00 46.02 45.26 1ufx n GLY 49 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1ufx s GLN 50 N -1.73 2.83 0.18 1.61 0.74 -1.26 -4.70 119.66 117.32 1ufx s GLN 50 Ca 0.00 0.16 -0.02 0.00 0.05 0.00 0.00 55.36 55.55 1ufx s GLN 50 Cb 0.00 -4.48 -0.04 0.00 1.10 0.00 0.00 33.01 29.59 1ufx s GLN 50 CO 0.00 -2.63 0.12 -0.51 -0.55 0.00 0.00 175.29 171.72 1ufx s LEU 51 N 8.07 1.34 0.14 3.68 1.43 -1.26 -4.89 118.68 127.20 1ufx s LEU 51 Ca 0.58 -1.30 -0.13 0.00 -1.03 0.00 0.00 54.13 52.25 1ufx s LEU 51 Cb -0.10 0.41 0.01 0.00 0.03 0.00 0.00 46.19 46.54 1ufx s LEU 51 CO 0.14 -0.81 0.35 -0.54 0.23 0.00 0.00 176.35 175.72 1ufx s LYS 52 N -4.11 1.11 -0.36 1.70 1.02 -1.26 -4.96 119.74 112.88 1ufx s LYS 52 Ca 0.33 -0.93 -0.28 0.00 0.02 0.00 0.00 55.97 55.10 1ufx s LYS 52 Cb 0.07 0.43 -0.01 0.00 -0.52 0.00 0.00 37.83 37.79 1ufx s LYS 52 CO 0.08 -0.42 1.74 0.08 -0.92 0.00 0.00 175.35 175.90 1ufx s VAL 53 N -3.88 3.54 0.00 3.17 1.01 -1.26 -2.62 120.40 120.37 1ufx s VAL 53 Ca 0.09 0.54 0.00 0.00 0.00 0.00 0.00 61.98 62.60 1ufx s VAL 53 Cb 0.02 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.64 1ufx s VAL 53 CO -0.06 -0.51 0.00 0.61 0.00 0.00 0.00 175.10 175.14 1ufx n GLY 54 N 5.38 1.07 3.47 4.51 0.00 -0.51 -4.98 105.19 114.12 1ufx n GLY 54 Ca 0.22 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.95 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 -0.92 1.06 -0.16 1.61 3.76 -1.08 -4.51 115.29 115.05 1ufx s HIS 55 Ca 0.00 1.02 -0.03 0.00 -0.15 0.00 0.00 55.06 55.89 1ufx s HIS 55 Cb 0.00 -3.08 0.05 0.00 1.11 0.00 0.00 32.58 30.66 1ufx s HIS 55 CO 0.00 -4.04 0.04 0.08 -0.85 0.00 0.00 174.74 169.97 1ufx s VAL 56 N -2.48 0.33 -0.25 -0.90 1.01 -1.26 0.55 120.40 117.40 1ufx s VAL 56 Ca 0.68 -0.31 -0.29 0.00 0.00 0.00 0.00 61.98 62.06 1ufx s VAL 56 Cb -0.22 -0.81 -0.01 0.00 0.00 0.00 0.00 36.38 35.34 1ufx s VAL 56 CO 0.63 -0.13 1.33 -0.63 0.00 0.00 0.00 175.10 176.29 1ufx s ILE 57 N 1.96 4.13 -0.17 2.22 1.01 -0.24 -3.48 121.20 126.63 1ufx s ILE 57 Ca 0.01 1.30 0.14 0.00 0.00 0.00 0.00 60.65 62.11 1ufx s ILE 57 Cb -0.16 -4.05 -0.20 0.00 0.01 0.00 0.00 42.46 38.06 1ufx s ILE 57 CO -0.08 -0.35 0.05 0.18 0.00 0.00 0.00 174.94 174.74 1ufx n LEU 58 N 7.40 0.14 -3.82 2.97 4.77 -0.22 -3.73 117.00 124.51 1ufx n LEU 58 Ca 0.15 -0.01 -0.13 0.00 -0.03 0.00 0.00 56.01 56.00 1ufx n LEU 58 Cb 0.46 0.36 -0.13 0.00 -2.33 0.00 0.00 43.42 41.77 1ufx n LEU 58 CO 0.61 0.44 -0.24 -0.70 -1.33 0.00 0.00 177.39 176.17 1ufx s GLU 59 N -2.41 0.13 -0.08 3.23 2.12 -1.24 -0.74 118.70 119.70 1ufx s GLU 59 Ca -0.09 0.19 -0.00 0.00 0.36 0.00 0.00 54.97 55.43 1ufx s GLU 59 Cb 0.05 0.02 0.02 0.00 0.26 0.00 0.00 34.13 34.49 1ufx s GLU 59 CO 0.68 -0.04 -0.05 0.08 -0.54 0.00 0.00 175.26 175.38 1ufx s VAL 60 N 0.26 0.75 -1.20 3.70 1.01 0.10 -1.63 120.40 123.38 1ufx s VAL 60 Ca -0.02 -0.15 -0.05 0.00 0.00 0.00 0.00 61.98 61.76 1ufx s VAL 60 Cb -0.03 -0.80 0.03 0.00 0.00 0.00 0.00 36.38 35.59 1ufx s VAL 60 CO -0.01 0.31 0.30 0.59 0.00 0.00 0.00 175.10 176.28 1ufx n ASN 61 N 4.72 -4.00 0.00 3.32 4.13 -1.16 0.07 115.26 122.34 1ufx n ASN 61 Ca -0.14 -0.13 0.00 0.00 1.68 0.00 0.00 54.58 55.99 1ufx n ASN 61 Cb 0.50 -3.34 0.00 0.00 -1.54 0.00 0.00 39.78 35.41 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 -1.05 2.90 3.76 7.41 0.00 -1.26 -5.02 105.19 111.93 1ufx n GLY 62 Ca -0.08 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.53 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 4.44 -0.18 0.99 1.02 0.11 -5.00 118.68 120.06 1ufx s LEU 63 Ca 0.00 2.57 -0.16 0.00 0.02 0.00 0.00 54.13 56.56 1ufx s LEU 63 Cb 0.00 -3.64 -0.04 0.00 0.02 0.00 0.00 46.19 42.53 1ufx s LEU 63 CO 0.00 -0.50 0.41 0.42 0.02 0.00 0.00 176.35 176.70 1ufx s THR 64 N -0.75 5.20 -2.19 5.49 -4.23 -1.26 0.01 115.64 117.91 1ufx s THR 64 Ca 0.51 0.77 0.18 0.00 -1.18 0.00 0.00 61.69 61.97 1ufx s THR 64 Cb -0.38 -3.75 0.42 0.00 1.34 0.00 0.00 72.50 70.13 1ufx s THR 64 CO 0.47 0.28 1.48 0.18 -0.54 0.00 0.00 174.62 176.48 1ufx n LEU 65 N 4.22 1.61 -4.70 4.79 4.77 0.08 -4.90 117.00 122.86 1ufx n LEU 65 Ca -0.08 -0.71 -0.42 0.00 -0.03 0.00 0.00 56.01 54.77 1ufx n LEU 65 Cb 0.51 -0.13 -0.03 0.00 -2.33 0.00 0.00 43.42 41.44 1ufx n LEU 65 CO 0.41 0.36 1.44 -0.13 -1.33 0.00 0.00 177.39 178.14 1ufx s ARG 66 N -1.74 4.13 -0.98 3.23 0.52 -1.26 -1.40 118.95 121.46 1ufx s ARG 66 Ca 0.29 2.60 0.00 0.00 -0.52 0.00 0.00 55.73 58.11 1ufx s ARG 66 Cb 0.16 -3.42 0.00 0.00 0.52 0.00 0.00 34.95 32.20 1ufx s ARG 66 CO 0.23 -0.81 0.00 0.41 0.02 0.00 0.00 175.30 175.15 1ufx n GLY 67 N 4.15 0.85 3.36 -3.53 0.00 -1.26 -5.01 105.19 103.75 1ufx n GLY 67 Ca 0.17 -0.57 -0.33 0.00 0.00 0.00 0.00 46.02 45.29 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 -3.21 3.37 0.53 1.61 -0.14 -0.49 -4.72 119.74 116.69 1ufx s LYS 68 Ca 0.00 -0.69 -0.21 0.00 -1.36 0.00 0.00 55.97 53.72 1ufx s LYS 68 Cb 0.00 -2.66 -0.05 0.00 -1.68 0.00 0.00 37.83 33.44 1ufx s LYS 68 CO 0.00 0.16 1.21 -1.21 -0.76 0.00 0.00 175.35 174.75 1ufx s GLU 69 N 0.48 3.31 0.31 1.68 2.02 -1.26 -3.44 118.70 121.80 1ufx s GLU 69 Ca -0.09 1.85 0.04 0.00 0.02 0.00 0.00 54.97 56.80 1ufx s GLU 69 Cb -0.16 -2.15 0.82 0.00 0.10 0.00 0.00 34.13 32.74 1ufx s GLU 69 CO 0.04 -0.94 1.60 1.25 0.02 0.00 0.00 175.26 177.23 1ufx h HIS 70 N 1.41 0.20 -0.31 1.61 -0.00 -1.87 0.50 115.15 116.68 1ufx h HIS 70 Ca -0.50 0.06 0.02 0.00 -0.00 0.00 0.00 60.37 59.95 1ufx h HIS 70 Cb 1.28 0.07 -0.02 0.00 -0.00 0.00 0.00 27.41 28.73 1ufx h HIS 70 CO 0.49 -0.37 0.17 -0.09 -0.00 0.00 0.00 177.93 178.13 1ufx h ARG 71 N 0.07 0.34 -0.53 5.26 1.12 -1.90 0.76 114.38 119.50 1ufx h ARG 71 Ca 0.62 -0.02 0.02 0.00 -1.11 0.00 0.00 59.98 59.48 1ufx h ARG 71 Cb 1.33 -0.08 -0.03 0.00 -0.01 0.00 0.00 29.97 31.18 1ufx h ARG 71 CO -0.81 0.23 0.33 1.49 -3.11 0.00 0.00 179.97 178.09 1ufx h GLU 72 N 0.35 0.63 -0.14 0.20 4.57 -0.39 -2.78 114.58 117.02 1ufx h GLU 72 Ca 0.13 -0.04 -0.01 0.00 -1.18 0.00 0.00 59.36 58.26 1ufx h GLU 72 Cb 0.02 -0.14 -0.01 0.00 -0.16 0.00 0.00 28.75 28.46 1ufx h GLU 72 CO -0.07 0.42 0.04 0.00 -1.18 0.00 0.00 179.01 178.22 1ufx h ALA 73 N 1.23 0.19 -1.11 2.92 0.00 -0.83 -2.50 119.26 119.16 1ufx h ALA 73 Ca 0.21 -0.13 0.30 0.00 0.00 0.00 0.00 54.91 55.30 1ufx h ALA 73 Cb -0.00 -0.06 -0.08 0.00 0.00 0.00 0.00 17.79 17.65 1ufx h ALA 73 CO -0.08 -0.19 0.74 0.00 0.00 0.00 0.00 179.25 179.71 1ufx h ALA 74 N 0.86 2.53 0.01 0.00 0.00 -0.61 0.17 119.26 122.22 1ufx h ALA 74 Ca 0.05 0.04 -0.19 0.00 0.00 0.00 0.00 54.91 54.80 1ufx h ALA 74 Cb 0.23 0.06 0.02 0.00 0.00 0.00 0.00 17.79 18.09 1ufx h ALA 74 CO -0.00 -0.94 -0.76 -0.09 0.00 0.00 0.00 179.25 177.46 1ufx h ARG 75 N 0.25 0.50 -0.11 0.00 2.43 -1.22 -2.81 114.38 113.42 1ufx h ARG 75 Ca 0.61 -0.55 0.03 0.00 -0.81 0.00 0.00 59.98 59.26 1ufx h ARG 75 Cb 1.82 0.16 -0.03 0.00 -0.42 0.00 0.00 29.97 31.50 1ufx h ARG 75 CO -0.23 1.18 -0.06 0.82 -1.51 0.00 0.00 179.97 180.18 1ufx h ILE 76 N 0.04 0.81 0.36 1.20 2.04 -0.29 -1.01 117.51 120.66 1ufx h ILE 76 Ca -0.10 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.75 1ufx h ILE 76 Cb 1.46 0.81 0.00 0.00 -0.74 0.00 0.00 36.82 38.35 1ufx h ILE 76 CO 0.15 0.00 -0.18 0.40 0.00 0.00 0.00 178.15 178.52 1ufx h ILE 77 N -0.05 0.64 -0.80 -0.67 2.04 -1.32 -2.72 117.51 114.63 1ufx h ILE 77 Ca 0.07 0.00 0.16 0.00 1.00 0.00 0.00 64.86 66.09 1ufx h ILE 77 Cb 0.15 0.64 -0.11 0.00 -0.74 0.00 0.00 36.82 36.77 1ufx h ILE 77 CO -0.15 0.00 0.31 0.00 0.00 0.00 0.00 178.15 178.31 1ufx h ALA 78 N 0.15 1.15 -0.27 1.87 0.00 -1.34 0.30 119.26 121.13 1ufx h ALA 78 Ca -0.05 0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.03 1ufx h ALA 78 Cb 0.38 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.28 1ufx h ALA 78 CO 0.08 -0.26 0.18 0.93 0.00 0.00 0.00 179.25 180.19 1ufx h GLU 79 N 0.42 0.20 0.00 0.00 4.39 -0.91 0.13 114.58 118.81 1ufx h GLU 79 Ca 0.45 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 60.14 1ufx h GLU 79 Cb 0.75 -0.05 0.00 0.00 -0.10 0.00 0.00 28.75 29.36 1ufx h GLU 79 CO -0.45 0.13 0.00 0.00 -1.16 0.00 0.00 179.01 177.53 1ufx h ALA 80 N 1.85 1.00 0.06 3.43 0.00 -0.10 -2.97 119.26 122.53 1ufx h ALA 80 Ca 0.11 0.00 -0.38 0.00 0.00 0.00 0.00 54.91 54.65 1ufx h ALA 80 Cb 0.20 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.94 1ufx h ALA 80 CO -0.02 0.00 -2.20 0.34 0.00 0.00 0.00 179.25 177.37 1ufx n PHE 81 N -2.46 0.63 0.34 0.00 7.35 0.36 -4.52 117.46 119.16 1ufx n PHE 81 Ca 0.02 0.14 -0.18 0.00 -0.76 0.00 0.00 57.45 56.67 1ufx n PHE 81 Cb 0.28 -1.08 -0.09 0.00 0.35 0.00 0.00 39.48 38.94 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 -0.07 -0.97 -5.65 -4.13 1.57 -1.22 -3.43 116.57 102.66 1ufx h LYS 82 Ca -0.50 0.07 -0.62 0.00 -1.87 0.00 0.00 60.65 57.72 1ufx h LYS 82 Cb 1.92 0.22 0.11 0.00 0.08 0.00 0.00 32.23 34.56 1ufx h LYS 82 CO -0.03 -0.65 -0.56 -2.37 -0.57 0.00 0.00 179.45 175.27 1ufx n THR 83 N -5.56 1.68 -0.03 -0.16 5.66 -1.13 -4.89 114.28 109.85 1ufx n THR 83 Ca -0.13 -0.47 -0.13 0.00 -3.05 0.00 0.00 64.05 60.27 1ufx n THR 83 Cb 0.45 0.00 -0.14 0.00 -1.55 0.00 0.00 70.33 69.08 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 0.99 0.68 -0.02 1.09 4.76 -1.26 -4.47 118.16 119.93 1ufx n LYS 84 Ca 0.16 0.25 -0.04 0.00 -2.87 0.00 0.00 58.31 55.81 1ufx n LYS 84 Cb 0.26 -1.72 -0.03 0.00 -1.84 0.00 0.00 35.03 31.70 1ufx n LYS 84 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 1ufx h ASP 85 N 0.02 -0.46 -4.17 4.39 3.32 -1.98 -3.41 116.42 114.14 1ufx h ASP 85 Ca -0.37 0.06 -0.53 0.00 0.02 0.00 0.00 57.03 56.20 1ufx h ASP 85 Cb 2.04 0.18 0.14 0.00 0.22 0.00 0.00 39.33 41.92 1ufx h ASP 85 CO 0.07 -0.11 0.40 -0.60 -1.72 0.00 0.00 179.24 177.28 1ufx s ARG 86 N -3.67 2.31 -0.03 3.56 6.06 -1.26 -4.96 118.95 120.95 1ufx s ARG 86 Ca -0.04 1.71 0.05 0.00 -2.50 0.00 0.00 55.73 54.95 1ufx s ARG 86 Cb 0.02 -1.86 0.07 0.00 0.06 0.00 0.00 34.95 33.24 1ufx s ARG 86 CO 0.15 -1.70 0.96 -0.25 -2.50 0.00 0.00 175.30 171.97 1ufx n ASP 87 N -2.58 1.66 -2.92 -2.12 9.92 -1.26 -4.97 116.55 114.28 1ufx n ASP 87 Ca 0.13 -2.12 -0.10 0.00 -0.53 0.00 0.00 54.79 52.17 1ufx n ASP 87 Cb 0.50 -0.12 0.02 0.00 -0.64 0.00 0.00 41.12 40.88 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 -1.24 0.30 -0.13 1.24 1.13 -1.26 -1.38 117.35 116.01 1ufx s TYR 88 Ca 0.08 -0.92 -0.04 0.00 -1.41 0.00 0.00 57.07 54.78 1ufx s TYR 88 Cb 0.07 0.69 0.06 0.00 -1.10 0.00 0.00 41.96 41.67 1ufx s TYR 88 CO 0.01 -1.52 0.13 0.42 -2.51 0.00 0.00 175.55 172.07 1ufx s ILE 89 N -2.34 -0.18 0.20 -3.49 1.01 0.34 -4.86 121.20 111.88 1ufx s ILE 89 Ca 0.18 0.09 -0.30 0.00 0.00 0.00 0.00 60.65 60.62 1ufx s ILE 89 Cb -0.04 -0.44 -0.09 0.00 0.01 0.00 0.00 42.46 41.90 1ufx s ILE 89 CO 0.13 -0.07 1.30 -0.62 0.00 0.00 0.00 174.94 175.68 1ufx s ASP 90 N 2.22 6.91 -0.29 3.58 2.15 -1.26 -1.50 116.67 128.48 1ufx s ASP 90 Ca 0.04 2.39 -0.02 0.00 0.43 0.00 0.00 52.55 55.39 1ufx s ASP 90 Cb -0.14 -2.61 0.10 0.00 -0.30 0.00 0.00 42.92 39.96 1ufx s ASP 90 CO -0.08 -0.52 0.10 -0.36 -0.17 0.00 0.00 175.17 174.15 1ufx s PHE 91 N 0.10 1.16 -0.58 -5.34 0.08 0.81 -2.99 117.98 111.22 1ufx s PHE 91 Ca 0.56 -1.36 -0.22 0.00 0.12 0.00 0.00 56.93 56.04 1ufx s PHE 91 Cb -0.36 -1.37 0.06 0.00 -0.57 0.00 0.00 43.02 40.78 1ufx s PHE 91 CO 0.38 -0.84 0.84 -1.17 -0.10 0.00 0.00 175.22 174.34 1ufx s LEU 92 N 1.81 4.55 0.30 -0.37 2.96 -0.65 -0.78 118.68 126.51 1ufx s LEU 92 Ca 0.09 -0.82 0.07 0.00 -0.22 0.00 0.00 54.13 53.25 1ufx s LEU 92 Cb -0.17 -2.54 -0.03 0.00 0.50 0.00 0.00 46.19 43.95 1ufx s LEU 92 CO -0.28 -1.20 0.25 0.68 -1.32 0.00 0.00 176.35 174.49 1ufx s VAL 93 N 3.52 3.89 0.00 1.68 -7.23 -1.12 -1.05 120.40 120.08 1ufx s VAL 93 Ca 0.22 -1.39 0.00 0.00 -1.81 0.00 0.00 61.98 59.00 1ufx s VAL 93 Cb -0.17 -3.27 0.00 0.00 0.56 0.00 0.00 36.38 33.50 1ufx s VAL 93 CO 0.13 -0.25 0.00 1.07 -0.31 0.00 0.00 175.10 175.75 1ufx n THR 94 N -1.29 0.00 -3.91 5.32 5.66 -1.23 0.70 114.28 119.53 1ufx n THR 94 Ca -0.04 -0.07 -0.25 0.00 -3.05 0.00 0.00 64.05 60.63 1ufx n THR 94 Cb 0.59 0.50 -0.01 0.00 -1.55 0.00 0.00 70.33 69.86 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 -1.07 -3.30 -1.18 1.09 0.00 -1.26 -4.72 120.64 110.20 1ufx n GLU 95 Ca 0.00 0.43 -0.46 0.00 0.00 0.00 0.00 57.16 57.12 1ufx n GLU 95 Cb 0.00 -4.55 -0.06 0.00 0.00 0.00 0.00 31.44 26.82 1ufx n GLU 95 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 177.13 178.32 1ufx n PHE 96 N -4.38 0.63 -4.05 4.31 3.72 -1.26 -4.94 117.46 111.50 1ufx n PHE 96 Ca -0.30 0.82 -0.22 0.00 -0.05 0.00 0.00 57.45 57.70 1ufx n PHE 96 Cb 0.68 -1.61 -0.05 0.00 -0.94 0.00 0.00 39.48 37.55 1ufx n PHE 96 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 176.76 177.25 1ufx s ASN 97 N 0.38 4.94 0.04 4.37 2.20 -1.26 -5.09 114.94 120.52 1ufx s ASN 97 Ca 0.71 -0.61 -0.28 0.00 -0.94 0.00 0.00 52.86 51.74 1ufx s ASN 97 Cb -1.00 -0.90 0.10 0.00 -2.00 0.00 0.00 41.25 37.45 1ufx s ASN 97 CO 0.47 -0.24 1.20 -0.94 -2.94 0.00 0.00 177.10 174.65 1ufx s SER 98 N -3.86 -0.06 0.00 3.54 1.04 -1.26 -5.14 113.70 107.96 1ufx s SER 98 Ca 0.37 -0.26 0.00 0.00 0.48 0.00 0.00 55.95 56.54 1ufx s SER 98 Cb -0.05 0.26 0.00 0.00 0.10 0.00 0.00 66.02 66.33 1ufx s SER 98 CO 0.24 -0.49 0.00 0.61 0.98 0.00 0.00 173.24 174.58 1ufx n GLY 99 N -0.57 0.28 3.69 7.32 0.00 -1.26 -5.02 105.19 109.63 1ufx n GLY 99 Ca -0.06 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.67 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 0.00 0.79 -1.82 1.61 0.04 -1.26 -3.68 135.00 130.68 1ufx s PRO 100 Ca 0.00 0.65 -0.20 0.00 0.04 0.00 0.00 61.00 61.49 1ufx s PRO 100 Cb 0.00 -1.77 0.20 0.00 0.04 0.00 0.00 34.50 32.97 1ufx s PRO 100 CO 0.00 -2.52 0.55 0.45 0.04 0.00 0.00 177.00 175.52 1ufx n SER 101 N -4.05 -1.67 -4.60 6.66 2.88 -1.26 -4.89 113.62 106.69 1ufx n SER 101 Ca 0.06 -1.22 -0.35 0.00 -1.33 0.00 0.00 58.87 56.03 1ufx n SER 101 Cb 0.56 -1.77 -0.10 0.00 -0.75 0.00 0.00 64.21 62.15 1ufx n SER 101 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 1ufx s SER 102 N -3.41 5.50 0.00 -3.46 1.04 -1.24 -5.17 113.70 106.96 1ufx s SER 102 Ca 0.72 0.03 0.00 0.00 0.48 0.00 0.00 55.95 57.18 1ufx s SER 102 Cb -0.41 -1.94 0.00 0.00 0.10 0.00 0.00 66.02 63.76 1ufx s SER 102 CO 1.01 0.15 0.00 0.61 0.98 0.00 0.00 173.24 175.99