#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 -0.60 -0.02 1.61 0.01 -1.26 -5.17 113.70 108.27 1ufx s SER 2 Ca 0.00 1.06 -0.02 0.00 1.31 0.00 0.00 55.95 58.30 1ufx s SER 2 Cb 0.00 1.06 0.01 0.00 0.21 0.00 0.00 66.02 67.30 1ufx s SER 2 CO 0.00 -0.29 0.05 -0.44 0.41 0.00 0.00 173.24 172.97 1ufx s SER 3 N -0.03 -0.04 0.00 2.44 0.01 -1.26 -4.92 113.70 109.90 1ufx s SER 3 Ca -0.03 0.10 0.00 0.00 1.31 0.00 0.00 55.95 57.34 1ufx s SER 3 Cb -0.04 0.09 0.00 0.00 0.21 0.00 0.00 66.02 66.28 1ufx s SER 3 CO 0.02 -0.04 0.00 0.61 0.41 0.00 0.00 173.24 174.25 1ufx n GLY 4 N 3.23 0.68 3.89 3.44 0.00 -1.26 -5.11 105.19 110.07 1ufx n GLY 4 Ca -0.15 -0.06 -0.29 0.00 0.00 0.00 0.00 46.02 45.53 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 -1.55 6.47 -0.16 1.61 1.04 -1.26 -5.10 113.70 114.75 1ufx s SER 5 Ca 0.00 0.85 -0.11 0.00 0.48 0.00 0.00 55.95 57.17 1ufx s SER 5 Cb 0.00 -2.20 0.05 0.00 0.10 0.00 0.00 66.02 63.97 1ufx s SER 5 CO 0.00 -0.27 0.41 -0.44 0.98 0.00 0.00 173.24 173.92 1ufx s SER 6 N -3.18 -0.47 0.00 7.02 0.01 -1.26 -5.14 113.70 110.68 1ufx s SER 6 Ca 0.46 0.86 0.00 0.00 1.31 0.00 0.00 55.95 58.58 1ufx s SER 6 Cb -0.11 0.80 0.00 0.00 0.21 0.00 0.00 66.02 66.92 1ufx s SER 6 CO 0.30 -0.17 0.00 0.61 0.41 0.00 0.00 173.24 174.40 1ufx n GLY 7 N 3.63 3.49 3.25 3.44 0.00 -1.26 -5.00 105.19 112.74 1ufx n GLY 7 Ca -0.19 -0.24 -0.40 0.00 0.00 0.00 0.00 46.02 45.20 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 0.00 4.10 -0.18 2.61 2.01 0.42 -4.96 115.64 119.65 1ufx s THR 8 Ca 0.00 -1.48 -0.29 0.00 0.31 0.00 0.00 61.69 60.23 1ufx s THR 8 Cb 0.00 -3.54 -0.04 0.00 0.01 0.00 0.00 72.50 68.93 1ufx s THR 8 CO 0.00 -0.53 1.70 -0.22 -0.69 0.00 0.00 174.62 174.88 1ufx s LEU 9 N 1.39 3.95 -0.38 4.42 1.98 -1.26 -2.70 118.68 126.08 1ufx s LEU 9 Ca 0.03 1.80 -0.06 0.00 -2.89 0.00 0.00 54.13 53.02 1ufx s LEU 9 Cb -0.23 -3.53 0.07 0.00 0.66 0.00 0.00 46.19 43.16 1ufx s LEU 9 CO 0.01 -1.26 0.17 -0.69 -1.89 0.00 0.00 176.35 172.69 1ufx s VAL 10 N 5.26 3.70 -0.61 1.68 1.01 -0.52 -4.97 120.40 125.95 1ufx s VAL 10 Ca 0.75 -1.49 -0.28 0.00 0.00 0.00 0.00 61.98 60.97 1ufx s VAL 10 Cb -0.28 -3.26 0.03 0.00 0.00 0.00 0.00 36.38 32.87 1ufx s VAL 10 CO 0.31 -0.40 1.26 -0.60 0.00 0.00 0.00 175.10 175.66 1ufx s ARG 11 N 1.32 3.40 -0.49 2.72 3.52 -1.26 -1.08 118.95 127.08 1ufx s ARG 11 Ca 0.02 0.19 -0.16 0.00 -0.13 0.00 0.00 55.73 55.65 1ufx s ARG 11 Cb -0.22 -4.07 0.08 0.00 -1.56 0.00 0.00 34.95 29.18 1ufx s ARG 11 CO 0.00 -1.84 0.45 0.08 -0.81 0.00 0.00 175.30 173.18 1ufx s VAL 12 N 5.37 5.17 0.27 7.11 1.01 -1.15 -4.95 120.40 133.22 1ufx s VAL 12 Ca 0.43 -1.00 -0.30 0.00 0.00 0.00 0.00 61.98 61.12 1ufx s VAL 12 Cb -0.08 -4.18 -0.09 0.00 0.00 0.00 0.00 36.38 32.03 1ufx s VAL 12 CO 0.23 -0.65 1.04 -0.75 0.00 0.00 0.00 175.10 174.98 1ufx s LYS 13 N 1.82 4.71 -0.98 2.72 2.36 -1.26 -0.82 119.74 128.30 1ufx s LYS 13 Ca 0.06 1.70 -0.24 0.00 -2.55 0.00 0.00 55.97 54.93 1ufx s LYS 13 Cb -0.24 -3.21 -0.09 0.00 -1.05 0.00 0.00 37.83 33.24 1ufx s LYS 13 CO 0.07 0.31 2.04 0.15 1.55 0.00 0.00 175.35 179.47 1ufx s LYS 14 N -1.37 2.24 -0.25 4.03 1.02 -0.68 -4.64 119.74 120.09 1ufx s LYS 14 Ca 0.43 -0.40 -0.16 0.00 0.02 0.00 0.00 55.97 55.86 1ufx s LYS 14 Cb -0.30 -5.06 -0.14 0.00 -0.52 0.00 0.00 37.83 31.82 1ufx s LYS 14 CO 0.38 -3.93 -0.20 0.43 -0.92 0.00 0.00 175.35 171.11 1ufx n SER 15 N 15.44 1.93 -4.64 2.83 7.64 -1.26 -4.99 113.62 130.57 1ufx n SER 15 Ca 0.43 0.37 -0.29 0.00 1.01 0.00 0.00 58.87 60.39 1ufx n SER 15 Cb 0.46 -0.86 0.19 0.00 -1.01 0.00 0.00 64.21 62.99 1ufx n SER 15 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1ufx s ALA 16 N -2.49 0.69 0.33 -0.43 0.00 -1.26 -4.92 121.76 113.68 1ufx s ALA 16 Ca -0.35 -0.26 0.02 0.00 0.00 0.00 0.00 51.96 51.37 1ufx s ALA 16 Cb 0.12 -3.16 0.60 0.00 0.00 0.00 0.00 23.12 20.68 1ufx s ALA 16 CO 0.51 -3.02 1.94 0.00 0.00 0.00 0.00 175.76 175.19 1ufx h ALA 17 N -2.03 1.57 -1.91 0.00 0.00 -1.94 -3.44 119.26 111.50 1ufx h ALA 17 Ca -0.55 -0.03 -0.02 0.00 0.00 0.00 0.00 54.91 54.31 1ufx h ALA 17 Cb 1.32 -0.25 -0.22 0.00 0.00 0.00 0.00 17.79 18.64 1ufx h ALA 17 CO 0.55 0.32 0.20 -0.08 0.00 0.00 0.00 179.25 180.25 1ufx s THR 18 N -5.82 0.00 0.72 0.00 -1.32 -1.26 -5.09 115.64 102.87 1ufx s THR 18 Ca -0.11 0.00 -0.16 0.00 -1.21 0.00 0.00 61.69 60.21 1ufx s THR 18 Cb 0.19 -1.00 -0.01 0.00 -1.51 0.00 0.00 72.50 70.17 1ufx s THR 18 CO 0.79 0.00 0.79 -0.11 -2.21 0.00 0.00 174.62 173.88 1ufx n LEU 19 N 2.48 2.42 -3.18 9.08 7.94 -1.26 -4.01 117.00 130.46 1ufx n LEU 19 Ca -0.14 0.64 -0.01 0.00 -1.11 0.00 0.00 56.01 55.39 1ufx n LEU 19 Cb 0.55 -1.33 -0.02 0.00 0.53 0.00 0.00 43.42 43.16 1ufx n LEU 19 CO 0.04 -2.47 0.07 -0.83 -1.11 0.00 0.00 177.39 173.08 1ufx s GLY 20 N -1.56 -1.13 -0.02 -3.96 0.00 -1.26 -4.85 107.32 94.54 1ufx s GLY 20 Ca 0.70 0.02 0.01 0.00 0.00 0.00 0.00 44.72 45.46 1ufx s GLY 20 CO 0.53 3.57 -0.05 -0.26 0.00 0.00 0.00 173.10 176.89 1ufx s ILE 21 N 1.70 0.43 0.10 0.90 -0.00 -1.26 -1.58 121.20 121.48 1ufx s ILE 21 Ca 0.18 -0.17 0.04 0.00 -0.00 0.00 0.00 60.65 60.70 1ufx s ILE 21 Cb -0.05 -0.40 -0.04 0.00 -0.00 0.00 0.00 42.46 41.97 1ufx s ILE 21 CO -0.06 0.15 0.05 0.00 -0.00 0.00 0.00 174.94 175.07 1ufx s ALA 22 N 0.26 3.43 0.32 2.27 0.00 0.87 -4.99 121.76 123.93 1ufx s ALA 22 Ca -0.03 -1.10 -0.00 0.00 0.00 0.00 0.00 51.96 50.83 1ufx s ALA 22 Cb -0.07 -1.30 -0.01 0.00 0.00 0.00 0.00 23.12 21.74 1ufx s ALA 22 CO -0.00 0.69 0.40 0.96 0.00 0.00 0.00 175.76 177.81 1ufx s ILE 23 N -1.41 0.00 0.27 0.00 -4.36 -1.26 -1.84 121.20 112.60 1ufx s ILE 23 Ca 0.28 -1.72 -0.04 0.00 -0.26 0.00 0.00 60.65 58.91 1ufx s ILE 23 Cb -0.12 -2.57 0.02 0.00 1.25 0.00 0.00 42.46 41.04 1ufx s ILE 23 CO 0.20 0.00 0.43 -1.84 0.24 0.00 0.00 174.94 173.98 1ufx n GLU 24 N -0.55 0.62 0.00 0.37 0.28 -0.58 -4.80 120.64 115.98 1ufx n GLU 24 Ca 0.02 -1.95 0.00 0.00 -0.16 0.00 0.00 57.16 55.08 1ufx n GLU 24 Cb 0.62 2.02 0.00 0.00 1.43 0.00 0.00 31.44 35.51 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 -0.42 0.13 0.00 -1.84 0.00 -1.26 -2.18 105.19 99.62 1ufx n GLY 25 Ca -0.02 -1.04 0.00 0.00 0.00 0.00 0.00 46.02 44.97 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 3.44 0.25 -0.02 0.00 -0.03 -3.35 105.19 105.48 1ufx n GLY 26 Ca 0.00 -1.77 0.07 0.00 0.00 0.00 0.00 46.02 44.32 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 -1.07 0.26 -0.29 4.61 0.00 -0.96 0.47 120.51 123.52 1ufx n ALA 27 Ca 0.00 0.78 -0.07 0.00 0.00 0.00 0.00 53.44 54.14 1ufx n ALA 27 Cb 0.00 -0.51 -0.03 0.00 0.00 0.00 0.00 19.45 18.91 1ufx n ALA 27 CO 0.00 0.00 0.00 -2.95 0.00 0.00 0.00 177.50 174.55 1ufx h ASN 28 N 0.00 -1.63 -4.16 0.00 -1.07 -1.88 -3.41 115.58 103.43 1ufx h ASN 28 Ca 0.38 0.28 -0.46 0.00 0.07 0.00 0.00 56.30 56.57 1ufx h ASN 28 Cb 0.69 0.76 0.09 0.00 -2.07 0.00 0.00 38.32 37.79 1ufx h ASN 28 CO -0.71 -0.30 0.32 0.28 0.07 0.00 0.00 177.43 177.09 1ufx s THR 29 N -5.79 2.13 0.44 6.14 -1.32 0.18 -4.93 115.64 112.49 1ufx s THR 29 Ca -0.14 -0.14 0.25 0.00 -1.21 0.00 0.00 61.69 60.46 1ufx s THR 29 Cb 0.14 -2.99 0.45 0.00 -1.51 0.00 0.00 72.50 68.59 1ufx s THR 29 CO 0.66 0.00 1.74 0.03 -2.21 0.00 0.00 174.62 174.85 1ufx h ARG 30 N -0.86 0.23 -6.51 7.08 2.47 -1.80 -3.37 114.38 111.63 1ufx h ARG 30 Ca -0.45 -0.01 -0.57 0.00 -1.26 0.00 0.00 59.98 57.69 1ufx h ARG 30 Cb 1.32 -0.05 -0.06 0.00 -1.65 0.00 0.00 29.97 29.52 1ufx h ARG 30 CO 0.62 0.15 0.93 -1.14 0.56 0.00 0.00 179.97 181.09 1ufx s GLN 31 N -5.32 3.84 -0.02 0.04 2.00 -1.26 -4.92 119.66 114.01 1ufx s GLN 31 Ca -0.08 0.88 -0.25 0.00 -2.00 0.00 0.00 55.36 53.91 1ufx s GLN 31 Cb 0.26 -3.86 -0.20 0.00 0.80 0.00 0.00 33.01 30.01 1ufx s GLN 31 CO 0.81 -1.21 1.23 -1.00 -0.50 0.00 0.00 175.29 174.61 1ufx h PRO 32 N 9.06 -0.06 -6.21 1.67 0.13 -1.75 -0.01 132.00 134.82 1ufx h PRO 32 Ca -0.23 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.34 1ufx h PRO 32 Cb 1.07 0.01 -0.03 0.00 0.13 0.00 0.00 31.00 32.19 1ufx h PRO 32 CO 1.08 0.41 -0.31 -0.51 -0.23 0.00 0.00 178.00 178.43 1ufx s LEU 33 N -9.24 4.23 0.39 1.56 2.01 -1.26 -2.26 118.68 114.11 1ufx s LEU 33 Ca -0.15 0.51 -0.26 0.00 0.01 0.00 0.00 54.13 54.24 1ufx s LEU 33 Cb 0.02 -3.26 -0.09 0.00 0.01 0.00 0.00 46.19 42.87 1ufx s LEU 33 CO 0.64 -0.01 1.20 -2.16 1.01 0.00 0.00 176.35 177.03 1ufx s PRO 34 N -3.02 4.10 -0.11 1.29 0.04 -1.25 -4.29 135.00 131.76 1ufx s PRO 34 Ca 0.40 1.91 0.03 0.00 0.04 0.00 0.00 61.00 63.38 1ufx s PRO 34 Cb -0.12 -2.75 -0.00 0.00 0.04 0.00 0.00 34.50 31.67 1ufx s PRO 34 CO 0.27 -0.30 -0.21 0.50 0.04 0.00 0.00 177.00 177.30 1ufx s ARG 35 N -2.19 3.12 0.10 4.56 3.52 -0.93 -1.31 118.95 125.83 1ufx s ARG 35 Ca 0.56 -0.83 -0.31 0.00 -0.13 0.00 0.00 55.73 55.01 1ufx s ARG 35 Cb -0.33 -2.38 -0.09 0.00 -1.56 0.00 0.00 34.95 30.59 1ufx s ARG 35 CO 0.41 0.17 1.73 0.42 -0.81 0.00 0.00 175.30 177.23 1ufx s ILE 36 N 0.38 2.78 -0.07 4.11 1.01 0.16 -1.53 121.20 128.04 1ufx s ILE 36 Ca -0.16 0.28 0.05 0.00 0.00 0.00 0.00 60.65 60.82 1ufx s ILE 36 Cb -0.17 -3.18 -0.08 0.00 0.01 0.00 0.00 42.46 39.03 1ufx s ILE 36 CO 0.08 0.00 0.00 1.33 0.00 0.00 0.00 174.94 176.35 1ufx n VAL 37 N 4.69 0.47 -3.79 2.92 0.24 -0.77 -1.29 118.33 120.81 1ufx n VAL 37 Ca 0.17 -0.27 -0.13 0.00 -2.04 0.00 0.00 64.34 62.07 1ufx n VAL 37 Cb 0.39 -0.82 -0.13 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 -2.17 -0.01 -0.40 3.34 2.01 -1.23 -4.84 115.64 112.34 1ufx s THR 38 Ca -0.05 0.05 0.02 0.00 0.31 0.00 0.00 61.69 62.02 1ufx s THR 38 Cb 0.02 -0.26 0.11 0.00 0.01 0.00 0.00 72.50 72.38 1ufx s THR 38 CO 0.26 0.02 0.13 -0.63 -0.69 0.00 0.00 174.62 173.72 1ufx s ILE 39 N 0.42 2.60 -0.01 1.82 1.01 -1.26 -0.09 121.20 125.70 1ufx s ILE 39 Ca -0.03 -2.48 -0.32 0.00 0.00 0.00 0.00 60.65 57.82 1ufx s ILE 39 Cb -0.04 -2.86 -0.11 0.00 0.01 0.00 0.00 42.46 39.46 1ufx s ILE 39 CO -0.02 -0.66 1.91 0.00 0.00 0.00 0.00 174.94 176.16 1ufx n GLN 40 N 4.10 2.53 -0.23 2.79 3.00 -0.62 -4.84 117.38 124.10 1ufx n GLN 40 Ca 0.03 0.93 0.14 0.00 -0.01 0.00 0.00 57.00 58.08 1ufx n GLN 40 Cb 0.40 -2.82 0.43 0.00 0.00 0.00 0.00 30.24 28.25 1ufx n GLN 40 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.06 176.97 1ufx h ARG 41 N 9.61 0.56 -2.12 -1.09 2.43 -1.92 -2.59 114.38 119.26 1ufx h ARG 41 Ca -0.49 -0.03 -0.14 0.00 -0.81 0.00 0.00 59.98 58.51 1ufx h ARG 41 Cb 1.25 -0.13 -0.05 0.00 -0.42 0.00 0.00 29.97 30.63 1ufx h ARG 41 CO 0.94 0.37 -0.23 0.41 -1.51 0.00 0.00 179.97 179.95 1ufx n GLY 42 N -1.47 2.66 3.22 2.80 0.00 -1.26 -4.62 105.19 106.53 1ufx n GLY 42 Ca 0.17 -0.90 -0.09 0.00 0.00 0.00 0.00 46.02 45.19 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 2.12 0.10 0.26 -0.02 0.00 -0.98 -4.43 107.32 104.36 1ufx s GLY 43 Ca 0.50 -0.60 0.21 0.00 0.00 0.00 0.00 44.72 44.83 1ufx s GLY 43 CO 0.00 -0.78 1.64 -1.14 0.00 0.00 0.00 173.10 172.83 1ufx n SER 44 N -0.08 0.56 -0.02 1.64 3.41 -1.26 -2.44 113.62 115.42 1ufx n SER 44 Ca -0.15 0.69 -0.15 0.00 -0.26 0.00 0.00 58.87 59.00 1ufx n SER 44 Cb 0.63 -0.79 -0.11 0.00 -0.26 0.00 0.00 64.21 63.68 1ufx n SER 44 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1ufx h ALA 45 N 2.16 0.07 -0.27 7.33 0.00 -1.88 -3.21 119.26 123.46 1ufx h ALA 45 Ca 0.00 -0.46 -0.13 0.00 0.00 0.00 0.00 54.91 54.32 1ufx h ALA 45 Cb 0.20 0.01 -0.07 0.00 0.00 0.00 0.00 17.79 17.92 1ufx h ALA 45 CO 0.00 0.14 0.16 1.58 0.00 0.00 0.00 179.25 181.12 1ufx n HIS 46 N -4.46 0.83 -0.02 0.00 -0.00 -1.02 -3.52 115.22 107.04 1ufx n HIS 46 Ca -0.09 -0.78 -0.02 0.00 -0.00 0.00 0.00 57.72 56.83 1ufx n HIS 46 Cb 0.51 -0.41 -0.03 0.00 -0.00 0.00 0.00 29.99 30.06 1ufx n HIS 46 CO 0.00 0.00 0.00 -1.71 -0.00 0.00 0.00 176.34 174.63 1ufx n ASN 47 N 0.05 4.16 -0.06 0.26 2.85 -1.21 -4.80 115.26 116.52 1ufx n ASN 47 Ca 0.16 -0.00 -0.04 0.00 -0.11 0.00 0.00 54.58 54.58 1ufx n ASN 47 Cb 0.79 0.57 -0.04 0.00 1.24 0.00 0.00 39.78 42.34 1ufx n ASN 47 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1ufx n GLY 49 N 1.72 2.49 0.33 0.00 0.00 -1.26 -4.90 105.19 103.56 1ufx n GLY 49 Ca -0.04 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.14 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 0.50 0.00 -6.78 1.61 5.75 -1.94 -3.42 115.11 110.83 1ufx h GLN 50 Ca 0.00 0.00 -0.48 0.00 -0.15 0.00 0.00 58.65 58.02 1ufx h GLN 50 Cb 0.00 0.00 0.03 0.00 1.07 0.00 0.00 27.48 28.58 1ufx h GLN 50 CO 0.00 0.00 -0.02 -0.51 -2.65 0.00 0.00 178.83 175.65 1ufx s LEU 51 N -7.87 3.68 0.19 -2.39 1.43 -1.26 -5.11 118.68 107.35 1ufx s LEU 51 Ca -0.05 0.60 -0.05 0.00 -1.03 0.00 0.00 54.13 53.61 1ufx s LEU 51 Cb 0.16 -3.50 -0.03 0.00 0.03 0.00 0.00 46.19 42.85 1ufx s LEU 51 CO 0.58 -0.60 0.22 -0.54 0.23 0.00 0.00 176.35 176.24 1ufx s LYS 52 N -4.61 1.22 -0.46 1.70 -0.14 -1.26 -5.06 119.74 111.13 1ufx s LYS 52 Ca 0.46 -1.45 -0.27 0.00 -1.36 0.00 0.00 55.97 53.35 1ufx s LYS 52 Cb -0.10 0.32 0.03 0.00 -1.68 0.00 0.00 37.83 36.40 1ufx s LYS 52 CO 0.41 -0.43 1.02 0.08 -0.76 0.00 0.00 175.35 175.67 1ufx s VAL 53 N -4.08 4.36 0.00 3.17 1.01 -1.26 -3.55 120.40 120.05 1ufx s VAL 53 Ca 0.30 1.01 0.00 0.00 0.00 0.00 0.00 61.98 63.29 1ufx s VAL 53 Cb 0.05 -4.51 0.00 0.00 0.00 0.00 0.00 36.38 31.92 1ufx s VAL 53 CO 0.08 -0.89 0.00 0.61 0.00 0.00 0.00 175.10 174.90 1ufx n GLY 54 N 4.84 0.92 3.33 4.51 0.00 -0.41 -4.97 105.19 113.41 1ufx n GLY 54 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1ufx n GLY 54 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 1ufx n HIS 55 N 0.00 -2.65 -3.71 1.61 8.25 -1.23 -4.44 115.22 113.05 1ufx n HIS 55 Ca 0.00 -0.51 -0.28 0.00 -0.26 0.00 0.00 57.72 56.67 1ufx n HIS 55 Cb 0.00 -1.50 -0.16 0.00 1.12 0.00 0.00 29.99 29.44 1ufx n HIS 55 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1ufx s VAL 56 N -2.24 0.41 -0.36 1.59 1.01 -1.26 0.39 120.40 119.94 1ufx s VAL 56 Ca 0.68 -0.54 -0.29 0.00 0.00 0.00 0.00 61.98 61.83 1ufx s VAL 56 Cb -0.19 -0.98 -0.00 0.00 0.00 0.00 0.00 36.38 35.21 1ufx s VAL 56 CO 0.61 -0.26 1.56 -0.63 0.00 0.00 0.00 175.10 176.38 1ufx s ILE 57 N 1.90 3.74 -0.13 2.22 1.01 -0.42 -3.51 121.20 126.00 1ufx s ILE 57 Ca 0.00 0.77 0.17 0.00 0.00 0.00 0.00 60.65 61.59 1ufx s ILE 57 Cb -0.17 -3.96 -0.24 0.00 0.01 0.00 0.00 42.46 38.11 1ufx s ILE 57 CO -0.10 -0.58 0.36 0.18 0.00 0.00 0.00 174.94 174.81 1ufx n LEU 58 N 9.25 0.34 -3.83 2.97 4.77 0.07 -3.81 117.00 126.75 1ufx n LEU 58 Ca 0.19 0.16 -0.12 0.00 -0.03 0.00 0.00 56.01 56.21 1ufx n LEU 58 Cb 0.47 0.31 -0.10 0.00 -2.33 0.00 0.00 43.42 41.77 1ufx n LEU 58 CO 0.69 0.37 -0.13 -0.70 -1.33 0.00 0.00 177.39 176.29 1ufx s GLU 59 N -2.68 0.45 -0.20 3.23 2.12 -1.25 -0.60 118.70 119.77 1ufx s GLU 59 Ca -0.07 -0.18 -0.03 0.00 0.36 0.00 0.00 54.97 55.04 1ufx s GLU 59 Cb 0.08 0.20 0.06 0.00 0.26 0.00 0.00 34.13 34.73 1ufx s GLU 59 CO 0.83 -0.10 0.04 0.08 -0.54 0.00 0.00 175.26 175.57 1ufx s VAL 60 N -0.98 0.54 -1.66 3.70 1.01 0.65 -2.35 120.40 121.31 1ufx s VAL 60 Ca -0.11 -0.63 -0.03 0.00 0.00 0.00 0.00 61.98 61.22 1ufx s VAL 60 Cb -0.06 -1.08 0.00 0.00 0.00 0.00 0.00 36.38 35.25 1ufx s VAL 60 CO 0.02 -0.26 0.37 0.59 0.00 0.00 0.00 175.10 175.82 1ufx n ASN 61 N 5.04 -6.09 0.00 3.32 4.13 -0.94 -1.70 115.26 119.02 1ufx n ASN 61 Ca -0.08 -0.18 0.00 0.00 1.68 0.00 0.00 54.58 55.99 1ufx n ASN 61 Cb 0.47 -4.97 0.00 0.00 -1.54 0.00 0.00 39.78 33.73 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 -1.33 3.01 3.75 7.41 0.00 -1.26 -5.01 105.19 111.76 1ufx n GLY 62 Ca -0.17 -0.30 -0.41 0.00 0.00 0.00 0.00 46.02 45.14 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 4.39 -0.08 0.99 1.02 -0.69 -4.99 118.68 119.32 1ufx s LEU 63 Ca 0.00 2.69 -0.20 0.00 0.02 0.00 0.00 54.13 56.63 1ufx s LEU 63 Cb 0.00 -3.63 -0.04 0.00 0.02 0.00 0.00 46.19 42.54 1ufx s LEU 63 CO 0.00 -0.68 0.57 0.42 0.02 0.00 0.00 176.35 176.68 1ufx s THR 64 N -0.23 5.10 -2.10 5.49 -4.23 -1.26 -0.25 115.64 118.16 1ufx s THR 64 Ca 0.57 1.17 0.17 0.00 -1.18 0.00 0.00 61.69 62.42 1ufx s THR 64 Cb -0.42 -3.91 0.44 0.00 1.34 0.00 0.00 72.50 69.95 1ufx s THR 64 CO 0.46 0.31 1.40 0.18 -0.54 0.00 0.00 174.62 176.43 1ufx n LEU 65 N 3.58 2.54 -4.71 4.79 4.77 0.23 -4.90 117.00 123.29 1ufx n LEU 65 Ca -0.05 -1.22 -0.42 0.00 -0.03 0.00 0.00 56.01 54.29 1ufx n LEU 65 Cb 0.51 -0.28 -0.03 0.00 -2.33 0.00 0.00 43.42 41.30 1ufx n LEU 65 CO 0.45 0.61 1.33 -0.13 -1.33 0.00 0.00 177.39 178.32 1ufx s ARG 66 N -1.44 4.16 -1.22 3.23 0.52 -1.26 -1.55 118.95 121.39 1ufx s ARG 66 Ca 0.33 2.50 0.00 0.00 -0.52 0.00 0.00 55.73 58.04 1ufx s ARG 66 Cb 0.18 -3.21 0.00 0.00 0.52 0.00 0.00 34.95 32.44 1ufx s ARG 66 CO 0.24 -0.71 0.00 0.41 0.02 0.00 0.00 175.30 175.26 1ufx n GLY 67 N 3.93 1.25 3.64 -3.53 0.00 -1.26 -4.99 105.19 104.23 1ufx n GLY 67 Ca 0.15 -0.40 -0.35 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.90 3.36 0.48 1.61 -0.14 -0.59 -4.67 119.74 116.88 1ufx s LYS 68 Ca 0.00 -0.41 -0.21 0.00 -1.36 0.00 0.00 55.97 53.99 1ufx s LYS 68 Cb 0.00 -2.92 -0.08 0.00 -1.68 0.00 0.00 37.83 33.15 1ufx s LYS 68 CO 0.00 0.52 1.10 -1.21 -0.76 0.00 0.00 175.35 174.99 1ufx s GLU 69 N -0.36 3.72 0.30 1.68 2.02 -1.26 -2.71 118.70 122.09 1ufx s GLU 69 Ca 0.07 1.56 0.04 0.00 0.02 0.00 0.00 54.97 56.66 1ufx s GLU 69 Cb -0.12 -2.22 0.79 0.00 0.10 0.00 0.00 34.13 32.69 1ufx s GLU 69 CO 0.02 -0.53 1.60 1.25 0.02 0.00 0.00 175.26 177.62 1ufx h HIS 70 N 1.73 0.21 -0.53 1.61 -0.00 -1.86 1.07 115.15 117.37 1ufx h HIS 70 Ca -0.49 0.06 -0.04 0.00 -0.00 0.00 0.00 60.37 59.89 1ufx h HIS 70 Cb 1.24 0.06 -0.03 0.00 -0.00 0.00 0.00 27.41 28.68 1ufx h HIS 70 CO 0.54 -0.34 0.16 0.07 -0.00 0.00 0.00 177.93 178.37 1ufx h ARG 71 N 0.09 0.80 -0.46 5.26 0.11 -1.91 -2.20 114.38 116.07 1ufx h ARG 71 Ca 0.60 -0.14 -0.02 0.00 0.10 0.00 0.00 59.98 60.52 1ufx h ARG 71 Cb 1.28 -0.13 -0.02 0.00 1.11 0.00 0.00 29.97 32.21 1ufx h ARG 71 CO -0.79 0.69 0.22 1.49 0.10 0.00 0.00 179.97 181.69 1ufx h GLU 72 N 0.78 0.67 -0.53 0.08 4.57 0.81 -2.72 114.58 118.24 1ufx h GLU 72 Ca 0.18 -0.10 -0.06 0.00 -1.18 0.00 0.00 59.36 58.19 1ufx h GLU 72 Cb 0.23 -0.12 -0.02 0.00 -0.16 0.00 0.00 28.75 28.68 1ufx h GLU 72 CO -0.01 0.57 0.07 0.00 -1.18 0.00 0.00 179.01 178.46 1ufx h ALA 73 N 1.06 1.13 -0.62 2.92 0.00 -1.04 -2.44 119.26 120.28 1ufx h ALA 73 Ca 0.16 -0.24 0.12 0.00 0.00 0.00 0.00 54.91 54.95 1ufx h ALA 73 Cb 0.12 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 1ufx h ALA 73 CO -0.02 0.57 0.42 0.00 0.00 0.00 0.00 179.25 180.22 1ufx h ALA 74 N 1.28 2.09 0.22 0.00 0.00 -1.09 0.68 119.26 122.44 1ufx h ALA 74 Ca 0.16 -0.01 -0.32 0.00 0.00 0.00 0.00 54.91 54.74 1ufx h ALA 74 Cb 0.38 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 18.13 1ufx h ALA 74 CO 0.01 -0.24 -1.44 -0.09 0.00 0.00 0.00 179.25 177.49 1ufx h ARG 75 N 0.37 0.46 -0.33 0.00 2.43 -1.34 -3.03 114.38 112.94 1ufx h ARG 75 Ca 0.29 -0.79 -0.03 0.00 -0.81 0.00 0.00 59.98 58.65 1ufx h ARG 75 Cb 0.66 0.29 -0.01 0.00 -0.42 0.00 0.00 29.97 30.49 1ufx h ARG 75 CO -0.08 1.37 0.09 0.82 -1.51 0.00 0.00 179.97 180.66 1ufx h ILE 76 N 0.13 1.22 -0.05 1.20 2.04 -0.86 -1.96 117.51 119.22 1ufx h ILE 76 Ca -0.23 -0.72 -0.00 0.00 1.00 0.00 0.00 64.86 64.91 1ufx h ILE 76 Cb 2.12 1.07 -0.00 0.00 -0.74 0.00 0.00 36.82 39.26 1ufx h ILE 76 CO 0.25 0.24 0.03 0.40 0.00 0.00 0.00 178.15 179.07 1ufx h ILE 77 N 0.37 1.07 -0.60 -0.67 2.04 -1.03 -2.80 117.51 115.89 1ufx h ILE 77 Ca 0.10 -0.20 0.07 0.00 1.00 0.00 0.00 64.86 65.84 1ufx h ILE 77 Cb 0.28 1.11 -0.06 0.00 -0.74 0.00 0.00 36.82 37.42 1ufx h ILE 77 CO -0.00 0.06 0.27 0.00 0.00 0.00 0.00 178.15 178.48 1ufx h ALA 78 N 0.95 0.78 -0.37 1.87 0.00 -1.48 -0.33 119.26 120.67 1ufx h ALA 78 Ca 0.02 0.05 0.11 0.00 0.00 0.00 0.00 54.91 55.08 1ufx h ALA 78 Cb 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1ufx h ALA 78 CO -0.00 -0.10 0.27 0.93 0.00 0.00 0.00 179.25 180.34 1ufx h GLU 79 N 0.50 0.00 0.00 0.00 4.39 -1.15 0.21 114.58 118.53 1ufx h GLU 79 Ca 0.28 -0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.93 1ufx h GLU 79 Cb 0.27 -0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.91 1ufx h GLU 79 CO -0.23 0.00 -0.23 0.00 -1.16 0.00 0.00 179.01 177.38 1ufx h ALA 80 N 1.81 1.04 0.14 3.43 0.00 -0.80 -2.92 119.26 121.97 1ufx h ALA 80 Ca 0.18 -0.21 -0.33 0.00 0.00 0.00 0.00 54.91 54.55 1ufx h ALA 80 Cb 0.71 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.46 1ufx h ALA 80 CO -0.00 0.29 -1.67 0.35 0.00 0.00 0.00 179.25 178.22 1ufx h PHE 81 N 0.00 0.56 0.34 0.00 3.57 -0.50 -3.38 116.94 117.52 1ufx h PHE 81 Ca -0.00 -0.41 -0.00 0.00 3.53 0.00 0.00 57.97 61.09 1ufx h PHE 81 Cb 0.72 -0.02 -0.03 0.00 2.79 0.00 0.00 35.95 39.41 1ufx h PHE 81 CO 0.00 1.66 -0.38 0.87 -2.23 0.00 0.00 178.31 178.22 1ufx h LYS 82 N -0.07 -0.73 -6.03 1.11 1.57 -1.25 -3.43 116.57 107.73 1ufx h LYS 82 Ca -0.35 0.05 -0.64 0.00 -1.87 0.00 0.00 60.65 57.84 1ufx h LYS 82 Cb 1.95 0.17 0.13 0.00 0.08 0.00 0.00 32.23 34.56 1ufx h LYS 82 CO 0.11 -0.49 -0.70 -2.37 -0.57 0.00 0.00 179.45 175.43 1ufx n THR 83 N -5.48 1.36 -0.04 -0.16 5.66 -1.11 -4.91 114.28 109.61 1ufx n THR 83 Ca -0.10 -0.50 -0.18 0.00 -3.05 0.00 0.00 64.05 60.23 1ufx n THR 83 Cb 0.38 -0.05 -0.14 0.00 -1.55 0.00 0.00 70.33 68.97 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 0.71 -0.13 1.09 5.02 -1.26 -4.49 118.16 120.21 1ufx n LYS 84 Ca 0.14 0.21 -0.08 0.00 -2.02 0.00 0.00 58.31 56.57 1ufx n LYS 84 Cb 0.33 -1.65 -0.06 0.00 -0.02 0.00 0.00 35.03 33.63 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 0.04 -1.15 -3.31 4.39 5.19 -1.98 -3.37 116.42 116.22 1ufx h ASP 85 Ca -0.46 0.16 -0.56 0.00 -0.62 0.00 0.00 57.03 55.55 1ufx h ASP 85 Cb 2.01 0.48 -0.04 0.00 0.18 0.00 0.00 39.33 41.96 1ufx h ASP 85 CO 0.03 -0.20 0.42 -0.60 -3.12 0.00 0.00 179.24 175.77 1ufx s ARG 86 N -4.52 4.42 -0.34 3.56 3.52 -1.26 -4.93 118.95 119.39 1ufx s ARG 86 Ca -0.08 1.23 0.08 0.00 -0.13 0.00 0.00 55.73 56.83 1ufx s ARG 86 Cb 0.05 -3.52 0.70 0.00 -1.56 0.00 0.00 34.95 30.62 1ufx s ARG 86 CO 0.36 -0.22 1.80 -0.25 -0.81 0.00 0.00 175.30 176.19 1ufx n ASP 87 N 4.68 4.49 -3.67 -2.12 8.00 -1.26 -4.86 116.55 121.81 1ufx n ASP 87 Ca 0.06 -3.27 -0.07 0.00 0.71 0.00 0.00 54.79 52.22 1ufx n ASP 87 Cb 0.50 -0.76 -0.02 0.00 -0.02 0.00 0.00 41.12 40.81 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 -2.96 -0.27 -0.24 1.24 -0.85 -1.26 -1.69 117.35 111.32 1ufx s TYR 88 Ca 0.53 -0.03 0.01 0.00 -0.52 0.00 0.00 57.07 57.07 1ufx s TYR 88 Cb 0.43 0.62 0.06 0.00 0.38 0.00 0.00 41.96 43.46 1ufx s TYR 88 CO 0.12 -0.89 -0.04 0.42 -1.52 0.00 0.00 175.55 173.65 1ufx s ILE 89 N -3.51 1.52 -0.34 -3.49 1.01 0.00 -4.89 121.20 111.50 1ufx s ILE 89 Ca 0.08 -1.26 -0.28 0.00 0.00 0.00 0.00 60.65 59.19 1ufx s ILE 89 Cb -0.02 -1.81 -0.02 0.00 0.01 0.00 0.00 42.46 40.61 1ufx s ILE 89 CO -0.02 -0.14 1.88 -1.81 0.00 0.00 0.00 174.94 174.85 1ufx s ASP 90 N 1.39 5.74 -0.45 3.58 1.01 -1.26 -2.93 116.67 123.75 1ufx s ASP 90 Ca -0.05 1.31 -0.11 0.00 0.71 0.00 0.00 52.55 54.42 1ufx s ASP 90 Cb -0.19 -2.52 0.09 0.00 1.01 0.00 0.00 42.92 41.31 1ufx s ASP 90 CO -0.07 -1.83 0.32 -0.36 0.21 0.00 0.00 175.17 173.44 1ufx s PHE 91 N 7.41 3.34 -0.51 4.23 0.08 -0.24 -2.21 117.98 130.08 1ufx s PHE 91 Ca 0.82 -1.52 -0.24 0.00 0.12 0.00 0.00 56.93 56.11 1ufx s PHE 91 Cb -0.23 -3.20 0.04 0.00 -0.57 0.00 0.00 43.02 39.05 1ufx s PHE 91 CO 0.33 -0.90 0.87 -1.17 -0.10 0.00 0.00 175.22 174.25 1ufx s LEU 92 N 1.45 4.20 0.27 -0.37 2.96 -0.99 -1.43 118.68 124.77 1ufx s LEU 92 Ca 0.04 -0.27 0.10 0.00 -0.22 0.00 0.00 54.13 53.78 1ufx s LEU 92 Cb -0.25 -2.88 -0.04 0.00 0.50 0.00 0.00 46.19 43.52 1ufx s LEU 92 CO 0.02 -1.09 -0.05 0.68 -1.32 0.00 0.00 176.35 174.59 1ufx s VAL 93 N 3.63 3.23 -0.24 1.68 -7.23 -1.10 -0.75 120.40 119.62 1ufx s VAL 93 Ca 0.30 -2.01 -0.03 0.00 -1.81 0.00 0.00 61.98 58.43 1ufx s VAL 93 Cb -0.13 -2.71 0.11 0.00 0.56 0.00 0.00 36.38 34.21 1ufx s VAL 93 CO 0.21 -0.37 0.24 0.28 -0.31 0.00 0.00 175.10 175.15 1ufx s THR 94 N -2.34 -0.33 -1.05 5.32 -1.32 -1.23 -0.44 115.64 114.26 1ufx s THR 94 Ca 0.31 -0.30 -0.26 0.00 -1.21 0.00 0.00 61.69 60.23 1ufx s THR 94 Cb -0.06 -0.81 -0.20 0.00 -1.51 0.00 0.00 72.50 69.91 1ufx s THR 94 CO 0.19 -0.34 2.15 -1.61 -2.21 0.00 0.00 174.62 172.79 1ufx s GLU 95 N 2.32 1.32 0.22 7.08 0.41 -1.26 -4.53 118.70 124.25 1ufx s GLU 95 Ca 0.08 -0.34 -0.08 0.00 -0.41 0.00 0.00 54.97 54.22 1ufx s GLU 95 Cb -0.15 -4.97 0.30 0.00 -1.78 0.00 0.00 34.13 27.53 1ufx s GLU 95 CO -0.21 -5.26 1.79 0.74 -0.49 0.00 0.00 175.26 171.82 1ufx h PHE 96 N 11.66 0.63 -2.40 1.61 0.04 -1.97 -3.42 116.94 123.10 1ufx h PHE 96 Ca 0.02 0.03 -0.06 0.00 2.80 0.00 0.00 57.97 60.76 1ufx h PHE 96 Cb 0.99 -0.18 -0.25 0.00 2.20 0.00 0.00 35.95 38.71 1ufx h PHE 96 CO 1.05 0.25 -0.25 1.21 -0.60 0.00 0.00 178.31 179.97 1ufx s ASN 97 N -5.52 -0.58 0.01 2.17 2.47 -1.26 -5.08 114.94 107.16 1ufx s ASN 97 Ca -0.13 1.13 -0.11 0.00 0.42 0.00 0.00 52.86 54.17 1ufx s ASN 97 Cb 0.17 1.32 -0.06 0.00 -1.45 0.00 0.00 41.25 41.23 1ufx s ASN 97 CO 0.76 -0.22 1.06 -1.28 -3.72 0.00 0.00 177.10 173.70 1ufx h SER 98 N 7.64 -0.33 -0.16 -4.21 0.87 -2.01 -3.48 113.55 111.87 1ufx h SER 98 Ca -0.25 0.01 0.00 0.00 -1.23 0.00 0.00 61.79 60.32 1ufx h SER 98 Cb 1.15 0.09 0.00 0.00 -0.44 0.00 0.00 62.40 63.19 1ufx h SER 98 CO 0.18 -0.22 0.00 0.61 -0.53 0.00 0.00 176.83 176.87 1ufx n GLY 99 N -0.91 0.63 3.61 5.77 0.00 -1.26 -4.53 105.19 108.51 1ufx n GLY 99 Ca -0.05 -0.85 -0.43 0.00 0.00 0.00 0.00 46.02 44.69 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 3.58 0.09 1.61 0.04 -1.26 -4.90 135.00 134.16 1ufx s PRO 100 Ca 0.00 1.47 -0.19 0.00 0.04 0.00 0.00 61.00 62.33 1ufx s PRO 100 Cb 0.00 -4.10 -0.07 0.00 0.04 0.00 0.00 34.50 30.37 1ufx s PRO 100 CO 0.00 -1.56 1.57 0.66 0.04 0.00 0.00 177.00 177.71 1ufx h SER 101 N 11.59 0.40 -0.04 6.66 4.64 -1.99 -3.19 113.55 131.63 1ufx h SER 101 Ca -0.33 -0.25 -0.00 0.00 -0.47 0.00 0.00 61.79 60.74 1ufx h SER 101 Cb 1.15 -0.11 -0.00 0.00 -0.31 0.00 0.00 62.40 63.14 1ufx h SER 101 CO 1.02 0.55 0.00 -1.28 -0.87 0.00 0.00 176.83 176.26 1ufx h SER 102 N 0.24 0.06 0.00 4.97 0.87 -1.98 -3.51 113.55 114.20 1ufx h SER 102 Ca 0.08 -0.28 0.00 0.00 -1.23 0.00 0.00 61.79 60.36 1ufx h SER 102 Cb 0.31 -0.02 0.00 0.00 -0.44 0.00 0.00 62.40 62.26 1ufx h SER 102 CO 0.00 0.32 0.00 0.61 -0.53 0.00 0.00 176.83 177.24