#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hgu n THR 3 N 0.00 0.00 -1.78 3.15 -1.04 -1.26 -4.97 114.28 108.38 2hgu n THR 3 Ca 0.00 0.00 -0.01 0.00 -2.04 0.00 0.00 64.05 62.00 2hgu n THR 3 Cb 0.00 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.51 2hgu n THR 3 CO 0.00 0.00 0.00 -1.22 -0.64 0.00 0.00 175.07 173.21 2hgu n TYR 4 N 0.00 -0.61 -2.46 -1.42 4.02 -1.26 -5.02 117.16 110.41 2hgu n TYR 4 Ca 0.00 0.24 -0.41 0.00 -0.01 0.00 0.00 57.90 57.72 2hgu n TYR 4 Cb 0.00 -1.99 -0.04 0.00 -0.02 0.00 0.00 39.34 37.29 2hgu n TYR 4 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 2hgu s VAL 5 N -2.17 3.69 0.80 -0.72 -7.23 -1.26 -4.81 120.40 108.69 2hgu s VAL 5 Ca 0.02 1.49 -0.08 0.00 -1.81 0.00 0.00 61.98 61.60 2hgu s VAL 5 Cb -0.01 -3.95 0.10 0.00 0.56 0.00 0.00 36.38 33.08 2hgu s VAL 5 CO 0.14 0.27 0.17 -2.65 -0.31 0.00 0.00 175.10 172.73 2hgu n PRO 6 N 2.16 -1.35 0.00 4.82 -0.02 -1.25 -4.92 135.00 134.43 2hgu n PRO 6 Ca 0.02 -0.40 0.00 0.00 -2.02 0.00 0.00 63.50 61.10 2hgu n PRO 6 Cb 0.45 -1.27 0.00 0.00 -0.02 0.00 0.00 33.50 32.67 2hgu n PRO 6 CO 0.00 0.00 0.00 0.36 1.98 0.00 0.00 175.50 177.84 2hgu n LYS 7 N -0.18 0.00 -3.63 -0.52 -0.00 -1.26 -5.04 118.16 107.52 2hgu n LYS 7 Ca 0.04 0.00 -0.03 0.00 -0.00 0.00 0.00 58.31 58.32 2hgu n LYS 7 Cb 0.21 0.00 -0.03 0.00 -0.00 0.00 0.00 35.03 35.20 2hgu n LYS 7 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.40 176.26 2hgu s GLN 8 N 0.31 0.11 0.00 -1.58 -0.44 -1.26 -5.10 119.66 111.70 2hgu s GLN 8 Ca 0.00 0.00 0.00 0.00 -2.50 0.00 0.00 55.36 52.86 2hgu s GLN 8 Cb 0.00 0.05 0.00 0.00 -1.64 0.00 0.00 33.01 31.42 2hgu s GLN 8 CO 0.00 -0.04 0.00 1.33 0.50 0.00 0.00 175.29 177.08 2hgu n VAL 9 N 0.35 0.00 -3.32 1.34 0.24 -1.26 -4.93 118.33 110.75 2hgu n VAL 9 Ca 0.01 0.00 -0.24 0.00 -2.04 0.00 0.00 64.34 62.06 2hgu n VAL 9 Cb 0.58 0.00 -0.09 0.00 -1.47 0.00 0.00 33.84 32.86 2hgu n VAL 9 CO 0.00 0.00 0.00 -0.70 -2.14 0.00 0.00 176.83 173.99 2hgu s GLU 10 N 0.00 0.91 0.63 7.34 2.12 -1.26 -5.14 118.70 123.29 2hgu s GLU 10 Ca 0.00 -1.96 -0.03 0.00 0.36 0.00 0.00 54.97 53.34 2hgu s GLU 10 Cb 0.00 -1.25 0.05 0.00 0.26 0.00 0.00 34.13 33.19 2hgu s GLU 10 CO 0.00 -1.38 0.90 -1.25 -0.54 0.00 0.00 175.26 172.99 2hgu s PRO 11 N 0.19 2.40 -0.30 4.30 0.04 -1.26 -4.56 135.00 135.81 2hgu s PRO 11 Ca 0.32 -0.47 -0.16 0.00 0.04 0.00 0.00 61.00 60.74 2hgu s PRO 11 Cb 0.03 -2.32 0.17 0.00 0.04 0.00 0.00 34.50 32.42 2hgu s PRO 11 CO -0.18 -0.97 1.06 -0.98 0.04 0.00 0.00 177.00 175.98 2hgu s ARG 12 N -5.01 0.22 -0.33 4.56 3.03 -1.26 -5.08 118.95 115.07 2hgu s ARG 12 Ca 0.58 0.53 -0.10 0.00 2.03 0.00 0.00 55.73 58.78 2hgu s ARG 12 Cb -0.11 0.32 0.01 0.00 -1.03 0.00 0.00 34.95 34.14 2hgu s ARG 12 CO 0.42 -0.10 0.16 -1.58 -1.13 0.00 0.00 175.30 173.07 2hgu s TRP 13 N 2.44 3.20 0.04 5.89 0.51 -1.26 -1.31 118.94 128.46 2hgu s TRP 13 Ca -0.01 -0.80 0.05 0.00 -2.12 0.00 0.00 56.10 53.22 2hgu s TRP 13 Cb -0.06 -2.37 -0.02 0.00 -0.81 0.00 0.00 33.47 30.21 2hgu s TRP 13 CO -0.16 -0.55 -0.16 0.08 -0.51 0.00 0.00 176.95 175.65 2hgu s VAL 14 N 1.57 1.24 0.37 4.03 1.01 -0.36 -2.58 120.40 125.67 2hgu s VAL 14 Ca 0.03 -1.08 0.09 0.00 0.00 0.00 0.00 61.98 61.02 2hgu s VAL 14 Cb -0.18 -1.11 -0.07 0.00 0.00 0.00 0.00 36.38 35.02 2hgu s VAL 14 CO 0.06 0.02 -0.04 -1.48 0.00 0.00 0.00 175.10 173.66 2hgu s LEU 15 N -1.22 2.82 0.04 3.92 2.34 0.22 -1.15 118.68 125.64 2hgu s LEU 15 Ca 0.03 -1.22 0.02 0.00 0.06 0.00 0.00 54.13 53.02 2hgu s LEU 15 Cb -0.08 -1.03 -0.02 0.00 -0.56 0.00 0.00 46.19 44.50 2hgu s LEU 15 CO 0.02 -0.29 -0.08 -0.63 -1.06 0.00 0.00 176.35 174.31 2hgu s ILE 16 N -2.63 0.55 0.00 1.48 1.09 -0.24 -1.53 121.20 119.92 2hgu s ILE 16 Ca 0.34 -0.96 0.00 0.00 -1.10 0.00 0.00 60.65 58.93 2hgu s ILE 16 Cb 0.04 -0.59 0.00 0.00 -1.06 0.00 0.00 42.46 40.85 2hgu s ILE 16 CO 0.17 -0.29 0.44 -0.67 -0.10 0.00 0.00 174.94 174.49 2hgu n ASP 17 N 1.68 0.00 0.00 3.58 2.03 -0.83 -1.73 116.55 121.29 2hgu n ASP 17 Ca -0.21 0.44 0.00 0.00 0.52 0.00 0.00 54.79 55.54 2hgu n ASP 17 Cb 0.55 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 40.95 2hgu n ASP 17 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2hgu n ALA 18 N -0.99 0.00 -0.88 -1.67 0.00 -1.24 -0.64 120.51 115.09 2hgu n ALA 18 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.17 2hgu n ALA 18 Cb 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19.45 19.46 2hgu n ALA 18 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 2hgu n GLU 19 N 0.00 0.00 0.00 0.00 2.13 0.07 -0.07 120.64 122.77 2hgu n GLU 19 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 2hgu n GLU 19 Cb 0.00 -0.70 0.00 0.00 0.27 0.00 0.00 31.44 31.01 2hgu n GLU 19 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 2hgu n GLY 20 N 1.77 0.91 3.21 8.31 0.00 -0.23 -4.95 105.19 114.22 2hgu n GLY 20 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.77 2hgu n GLY 20 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2hgu n LYS 21 N 0.00 -4.87 -3.97 1.61 5.02 0.90 -4.39 118.16 112.47 2hgu n LYS 21 Ca 0.00 -1.48 -0.35 0.00 -2.02 0.00 0.00 58.31 54.45 2hgu n LYS 21 Cb 0.00 -1.90 -0.12 0.00 -0.02 0.00 0.00 35.03 32.98 2hgu n LYS 21 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 2hgu s THR 22 N -2.15 4.11 0.00 -0.18 -1.32 -1.26 -1.21 115.64 113.63 2hgu s THR 22 Ca 0.68 -0.26 0.00 0.00 -1.21 0.00 0.00 61.69 60.90 2hgu s THR 22 Cb -0.12 -2.87 0.00 0.00 -1.51 0.00 0.00 72.50 68.00 2hgu s THR 22 CO 0.56 0.41 0.00 0.18 -2.21 0.00 0.00 174.62 173.56 2hgu n LEU 23 N 4.40 0.00 0.00 9.08 4.77 -0.58 -1.38 117.00 133.28 2hgu n LEU 23 Ca -0.17 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.81 2hgu n LEU 23 Cb 0.52 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.61 2hgu n LEU 23 CO 0.32 0.00 0.26 0.61 -1.33 0.00 0.00 177.39 177.24 2hgu n GLY 24 N 0.00 -3.61 0.16 -0.72 0.00 -1.26 -1.25 105.19 98.51 2hgu n GLY 24 Ca 0.00 0.71 -0.02 0.00 0.00 0.00 0.00 46.02 46.71 2hgu n GLY 24 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2hgu n ARG 25 N -1.00 -0.13 -0.29 1.61 1.85 -1.25 0.32 116.66 117.77 2hgu n ARG 25 Ca 0.00 0.62 0.03 0.00 -1.00 0.00 0.00 57.85 57.50 2hgu n ARG 25 Cb 0.00 -0.91 0.17 0.00 -1.05 0.00 0.00 32.46 30.67 2hgu n ARG 25 CO 0.00 0.00 0.00 1.25 -0.01 0.00 0.00 177.63 178.87 2hgu h LEU 26 N 0.00 0.66 0.55 2.89 5.85 -0.80 0.22 115.31 124.67 2hgu h LEU 26 Ca 0.11 0.05 -0.02 0.00 0.84 0.00 0.00 57.88 58.86 2hgu h LEU 26 Cb 0.21 -0.07 -0.02 0.00 0.37 0.00 0.00 40.66 41.15 2hgu h LEU 26 CO -0.39 0.37 -0.47 0.00 -0.34 0.00 0.00 178.44 177.61 2hgu h ALA 27 N 1.46 -1.09 -0.67 1.25 0.00 0.66 0.08 119.26 120.95 2hgu h ALA 27 Ca 0.40 -0.19 0.19 0.00 0.00 0.00 0.00 54.91 55.31 2hgu h ALA 27 Cb 0.39 0.65 -0.13 0.00 0.00 0.00 0.00 17.79 18.70 2hgu h ALA 27 CO -0.26 -1.15 0.04 0.25 0.00 0.00 0.00 179.25 178.13 2hgu n THR 28 N -5.56 -0.28 0.00 0.00 -2.24 0.65 0.24 114.28 107.09 2hgu n THR 28 Ca -0.12 1.48 0.00 0.00 -2.27 0.00 0.00 64.05 63.13 2hgu n THR 28 Cb 0.45 -2.17 0.00 0.00 -2.10 0.00 0.00 70.33 66.51 2hgu n THR 28 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 2hgu n LYS 29 N -4.87 0.00 -0.17 -0.78 5.02 -0.53 -1.31 118.16 115.51 2hgu n LYS 29 Ca 0.17 0.12 0.06 0.00 -2.02 0.00 0.00 58.31 56.64 2hgu n LYS 29 Cb 0.55 -1.07 0.12 0.00 -0.02 0.00 0.00 35.03 34.61 2hgu n LYS 29 CO 0.00 0.00 0.00 -0.89 -0.52 0.00 0.00 177.40 175.99 2hgu n ILE 30 N -0.77 -0.20 0.00 -0.18 -0.00 0.14 -1.00 119.36 117.34 2hgu n ILE 30 Ca 0.00 1.07 0.00 0.00 -0.00 0.00 0.00 62.75 63.82 2hgu n ILE 30 Cb 0.00 -1.54 0.00 0.00 -0.00 0.00 0.00 39.64 38.10 2hgu n ILE 30 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.55 176.55 2hgu n ALA 31 N -3.53 0.00 -0.52 -1.39 0.00 0.49 -0.84 120.51 114.73 2hgu n ALA 31 Ca 0.10 0.00 0.43 0.00 0.00 0.00 0.00 53.44 53.97 2hgu n ALA 31 Cb 0.34 0.00 0.76 0.00 0.00 0.00 0.00 19.45 20.54 2hgu n ALA 31 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 2hgu h THR 32 N 0.00 0.18 0.24 0.00 2.02 -0.17 0.70 112.91 115.89 2hgu h THR 32 Ca 0.00 -0.01 -0.01 0.00 0.77 0.00 0.00 66.41 67.16 2hgu h THR 32 Cb 0.00 0.14 -0.01 0.00 -1.74 0.00 0.00 68.15 66.55 2hgu h THR 32 CO 0.00 0.01 -0.23 0.25 0.37 0.00 0.00 175.52 175.92 2hgu h LEU 33 N 0.03 -0.63 -8.07 2.58 7.12 -0.88 -3.32 115.31 112.14 2hgu h LEU 33 Ca 0.78 0.05 -0.06 0.00 0.13 0.00 0.00 57.88 58.78 2hgu h LEU 33 Cb 2.96 0.21 -0.02 0.00 -0.53 0.00 0.00 40.66 43.28 2hgu h LEU 33 CO -0.10 -0.31 0.74 0.18 -0.13 0.00 0.00 178.44 178.82 2hgu n LEU 34 N -3.74 -0.38 0.00 2.25 4.32 0.24 -4.71 117.00 114.99 2hgu n LEU 34 Ca -0.06 -1.60 -0.02 0.00 -0.02 0.00 0.00 56.01 54.31 2hgu n LEU 34 Cb 0.21 -1.08 0.02 0.00 -1.62 0.00 0.00 43.42 40.95 2hgu n LEU 34 CO 0.12 -2.36 0.06 0.54 -1.22 0.00 0.00 177.39 174.54 2hgu n ARG 35 N 6.37 -0.51 0.00 3.23 1.74 -1.10 -4.74 116.66 121.64 2hgu n ARG 35 Ca 0.31 -0.15 0.00 0.00 -0.77 0.00 0.00 57.85 57.23 2hgu n ARG 35 Cb 0.42 -0.11 0.00 0.00 -1.02 0.00 0.00 32.46 31.74 2hgu n ARG 35 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2hgu n GLY 36 N 3.40 0.35 3.23 -0.13 0.00 -0.82 -1.32 105.19 109.90 2hgu n GLY 36 Ca 0.01 -0.02 -0.42 0.00 0.00 0.00 0.00 46.02 45.58 2hgu n GLY 36 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2hgu s LYS 37 N 0.00 3.07 0.00 1.61 3.01 -1.26 0.73 119.74 126.90 2hgu s LYS 37 Ca 0.00 -2.38 0.00 0.00 -1.01 0.00 0.00 55.97 52.58 2hgu s LYS 37 Cb 0.00 -4.11 0.00 0.00 -1.01 0.00 0.00 37.83 32.71 2hgu s LYS 37 CO 0.00 -1.24 0.00 1.58 0.51 0.00 0.00 175.35 176.20 2hgu n HIS 38 N 3.95 0.00 -3.43 3.18 -0.00 -1.26 -5.02 115.22 112.63 2hgu n HIS 38 Ca 0.08 0.00 -0.00 0.00 0.46 0.00 0.00 57.72 58.26 2hgu n HIS 38 Cb 0.43 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 30.30 2hgu n HIS 38 CO 0.00 0.00 0.00 2.89 0.46 0.00 0.00 176.34 179.69 2hgu n ARG 39 N 0.00 1.42 -2.49 1.57 1.85 -1.26 -5.01 116.66 112.74 2hgu n ARG 39 Ca 0.00 -0.04 -0.43 0.00 -1.00 0.00 0.00 57.85 56.39 2hgu n ARG 39 Cb 0.00 0.00 -0.02 0.00 -1.05 0.00 0.00 32.46 31.39 2hgu n ARG 39 CO 0.00 0.00 0.00 -1.25 -0.01 0.00 0.00 177.63 176.37 2hgu s PRO 40 N -2.02 4.19 0.00 2.89 0.04 -1.26 -2.84 135.00 136.00 2hgu s PRO 40 Ca 0.00 1.50 0.00 0.00 0.04 0.00 0.00 61.00 62.55 2hgu s PRO 40 Cb -0.00 -3.75 0.00 0.00 0.04 0.00 0.00 34.50 30.79 2hgu s PRO 40 CO 0.00 -0.75 0.00 -0.25 0.04 0.00 0.00 177.00 176.04 2hgu n ASP 41 N 6.68 -1.01 -4.70 6.66 8.00 -1.26 -4.53 116.55 126.38 2hgu n ASP 41 Ca 0.13 0.00 -0.55 0.00 0.71 0.00 0.00 54.79 55.08 2hgu n ASP 41 Cb 0.45 -0.39 -0.07 0.00 -0.02 0.00 0.00 41.12 41.10 2hgu n ASP 41 CO 0.00 0.00 0.00 -2.67 -0.39 0.00 0.00 177.20 174.14 2hgu n TRP 42 N -2.96 2.12 -3.80 1.24 2.14 -1.13 -3.94 117.44 111.11 2hgu n TRP 42 Ca 0.00 0.39 0.00 0.00 2.07 0.00 0.00 57.50 59.97 2hgu n TRP 42 Cb 0.39 -2.51 0.01 0.00 -0.81 0.00 0.00 31.31 28.39 2hgu n TRP 42 CO 0.00 0.00 0.00 0.25 2.07 0.00 0.00 177.69 180.01 2hgu n THR 43 N 4.69 0.00 0.00 -1.67 -2.24 0.22 -4.71 114.28 110.58 2hgu n THR 43 Ca 0.25 -0.13 0.00 0.00 -2.27 0.00 0.00 64.05 61.91 2hgu n THR 43 Cb 0.17 0.26 0.00 0.00 -2.10 0.00 0.00 70.33 68.67 2hgu n THR 43 CO 0.00 0.00 0.00 -0.81 -0.57 0.00 0.00 175.07 173.69 2hgu n PRO 44 N -0.34 0.00 0.00 -0.78 -0.04 -1.26 -1.32 135.00 131.26 2hgu n PRO 44 Ca 0.01 0.51 0.00 0.00 -0.04 0.00 0.00 63.50 63.98 2hgu n PRO 44 Cb 0.24 -0.92 0.00 0.00 -0.04 0.00 0.00 33.50 32.78 2hgu n PRO 44 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2hgu n ASN 45 N -1.35 0.00 0.00 3.54 4.13 -1.26 -4.85 115.26 115.47 2hgu n ASN 45 Ca 0.00 0.00 0.00 0.00 1.68 0.00 0.00 54.58 56.26 2hgu n ASN 45 Cb 0.00 0.00 0.00 0.00 -1.54 0.00 0.00 39.78 38.24 2hgu n ASN 45 CO 0.00 0.00 0.00 0.52 0.28 0.00 0.00 177.26 178.06 2hgu n VAL 46 N -0.29 0.00 -0.58 2.41 0.31 -0.43 -5.02 118.33 114.73 2hgu n VAL 46 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2hgu n VAL 46 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2hgu n VAL 46 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2hgu n ALA 47 N -1.00 -0.88 0.00 3.52 0.00 -1.26 -1.72 120.51 119.17 2hgu n ALA 47 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2hgu n ALA 47 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 2hgu n ALA 47 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.50 176.17 2hgu n MET 48 N -0.29 0.00 0.00 0.00 2.81 -1.26 -1.95 117.12 116.43 2hgu n MET 48 Ca 0.00 0.00 0.00 0.00 -1.81 0.00 0.00 57.70 55.89 2hgu n MET 48 Cb 0.09 0.00 0.00 0.00 -0.71 0.00 0.00 33.22 32.60 2hgu n MET 48 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2hgu n GLY 49 N 0.00 1.64 0.88 3.03 0.00 -0.43 -4.69 105.19 105.62 2hgu n GLY 49 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2hgu n GLY 49 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2hgu n ASP 50 N 0.00 -4.81 -4.33 1.61 8.00 -1.26 -2.73 116.55 113.03 2hgu n ASP 50 Ca 0.00 1.02 -0.42 0.00 0.71 0.00 0.00 54.79 56.10 2hgu n ASP 50 Cb 0.00 -2.40 -0.09 0.00 -0.02 0.00 0.00 41.12 38.61 2hgu n ASP 50 CO 0.00 0.00 0.00 -0.36 -0.39 0.00 0.00 177.20 176.45 2hgu s PHE 51 N -4.61 3.29 -0.23 1.24 0.40 -0.43 -4.54 117.98 113.10 2hgu s PHE 51 Ca 0.00 -1.21 -0.05 0.00 -0.60 0.00 0.00 56.93 55.06 2hgu s PHE 51 Cb 0.00 -2.96 -0.02 0.00 0.51 0.00 0.00 43.02 40.55 2hgu s PHE 51 CO 0.00 -0.80 0.01 0.54 0.70 0.00 0.00 175.22 175.67 2hgu s VAL 52 N 1.53 3.83 -0.23 -0.44 0.11 -0.57 -1.23 120.40 123.40 2hgu s VAL 52 Ca 0.03 -0.34 -0.06 0.00 -2.93 0.00 0.00 61.98 58.68 2hgu s VAL 52 Cb -0.23 -2.76 -0.02 0.00 -1.53 0.00 0.00 36.38 31.83 2hgu s VAL 52 CO 0.05 0.39 0.03 -0.69 -3.33 0.00 0.00 175.10 171.54 2hgu s VAL 53 N 1.50 4.04 -0.01 2.04 1.01 -0.30 -1.11 120.40 127.57 2hgu s VAL 53 Ca 0.06 -0.27 -0.00 0.00 0.00 0.00 0.00 61.98 61.77 2hgu s VAL 53 Cb -0.15 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.33 2hgu s VAL 53 CO 0.00 0.38 0.06 -0.69 0.00 0.00 0.00 175.10 174.85 2hgu s VAL 54 N 1.42 4.58 0.33 2.92 1.01 -0.46 -1.08 120.40 129.12 2hgu s VAL 54 Ca 0.05 -0.45 0.06 0.00 0.00 0.00 0.00 61.98 61.64 2hgu s VAL 54 Cb -0.15 -3.08 -0.06 0.00 0.00 0.00 0.00 36.38 33.09 2hgu s VAL 54 CO 0.02 0.37 -0.01 -0.69 0.00 0.00 0.00 175.10 174.79 2hgu s VAL 55 N -1.16 1.60 -1.64 2.92 1.01 0.19 -1.02 120.40 122.30 2hgu s VAL 55 Ca 0.22 -2.06 -0.13 0.00 0.00 0.00 0.00 61.98 60.00 2hgu s VAL 55 Cb -0.12 -2.69 0.12 0.00 0.00 0.00 0.00 36.38 33.68 2hgu s VAL 55 CO 0.13 -0.13 0.62 0.59 0.00 0.00 0.00 175.10 176.31 2hgu n ASN 56 N -0.71 -2.13 0.02 3.32 3.02 -1.08 -2.83 115.26 114.87 2hgu n ASN 56 Ca -0.04 -1.05 0.04 0.00 -0.03 0.00 0.00 54.58 53.49 2hgu n ASN 56 Cb 0.65 -2.63 0.17 0.00 -0.61 0.00 0.00 39.78 37.37 2hgu n ASN 56 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2hgu n ALA 57 N -4.38 1.22 -1.13 5.41 0.00 -1.22 -0.75 120.51 119.66 2hgu n ALA 57 Ca -0.04 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.41 2hgu n ALA 57 Cb 0.55 -1.12 0.00 0.00 0.00 0.00 0.00 19.45 18.88 2hgu n ALA 57 CO 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 177.50 177.10 2hgu n ASP 58 N -1.62 0.00 -1.73 0.00 5.75 -1.22 -4.29 116.55 113.45 2hgu n ASP 58 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.79 2hgu n ASP 58 Cb 0.06 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.15 2hgu n ASP 58 CO 0.00 0.00 0.00 2.29 -0.11 0.00 0.00 177.20 179.38 2hgu n LYS 59 N 0.00 -0.94 -3.09 0.11 2.85 -1.26 -4.41 118.16 111.42 2hgu n LYS 59 Ca 0.00 0.00 -0.31 0.00 -1.05 0.00 0.00 58.31 56.95 2hgu n LYS 59 Cb 0.00 0.00 -0.04 0.00 -0.65 0.00 0.00 35.03 34.34 2hgu n LYS 59 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 2hgu s ILE 60 N -1.57 4.82 0.27 0.58 1.01 -1.26 -1.07 121.20 123.97 2hgu s ILE 60 Ca 0.00 0.60 -0.16 0.00 0.00 0.00 0.00 60.65 61.09 2hgu s ILE 60 Cb 0.00 -3.68 -0.08 0.00 0.01 0.00 0.00 42.46 38.70 2hgu s ILE 60 CO 0.00 -0.33 0.70 -0.13 0.00 0.00 0.00 174.94 175.17 2hgu s ARG 61 N -3.42 4.06 -0.19 2.79 0.52 -0.35 -4.86 118.95 117.51 2hgu s ARG 61 Ca 0.50 0.68 -0.01 0.00 -0.52 0.00 0.00 55.73 56.38 2hgu s ARG 61 Cb -0.10 -2.64 0.00 0.00 0.52 0.00 0.00 34.95 32.73 2hgu s ARG 61 CO 0.26 0.28 -0.12 0.08 0.02 0.00 0.00 175.30 175.81 2hgu s VAL 62 N -1.77 2.76 0.00 3.52 1.01 -1.26 -1.52 120.40 123.13 2hgu s VAL 62 Ca 0.48 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.75 2hgu s VAL 62 Cb -0.13 -2.20 0.00 0.00 0.00 0.00 0.00 36.38 34.05 2hgu s VAL 62 CO 0.19 0.49 0.00 0.35 0.00 0.00 0.00 175.10 176.13 2hgu n THR 63 N 4.49 0.00 0.00 3.92 -2.24 -1.26 -4.01 114.28 115.19 2hgu n THR 63 Ca -0.19 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.59 2hgu n THR 63 Cb 0.51 -0.49 0.00 0.00 -2.10 0.00 0.00 70.33 68.24 2hgu n THR 63 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 2hgu n GLY 64 N -0.24 0.60 0.00 3.38 0.00 -1.26 -5.03 105.19 102.64 2hgu n GLY 64 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2hgu n GLY 64 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2hgu n LYS 65 N -1.28 0.00 -0.32 1.61 4.01 -1.26 -4.99 118.16 115.94 2hgu n LYS 65 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 2hgu n LYS 65 Cb 0.00 -0.37 0.00 0.00 -0.51 0.00 0.00 35.03 34.15 2hgu n LYS 65 CO 0.00 0.00 0.00 1.17 -1.11 0.00 0.00 177.40 177.46 2hgu n LYS 66 N 0.00 -0.09 -1.27 1.97 4.81 -1.26 -4.55 118.16 117.77 2hgu n LYS 66 Ca 0.00 0.08 0.00 0.00 -0.87 0.00 0.00 58.31 57.52 2hgu n LYS 66 Cb 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 35.03 34.97 2hgu n LYS 66 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 2hgu n LEU 67 N 1.36 -1.69 0.00 3.14 -0.00 -1.26 -4.98 117.00 113.56 2hgu n LEU 67 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.01 2hgu n LEU 67 Cb 0.00 -0.85 0.00 0.00 -0.00 0.00 0.00 43.42 42.57 2hgu n LEU 67 CO 0.00 0.00 0.00 -0.62 -0.00 0.00 0.00 177.39 176.77 2hgu n GLU 68 N -0.49 0.00 -3.15 1.96 1.02 -1.26 -5.10 120.64 113.62 2hgu n GLU 68 Ca 0.00 0.00 0.05 0.00 -0.02 0.00 0.00 57.16 57.19 2hgu n GLU 68 Cb 0.06 0.00 -0.01 0.00 -0.02 0.00 0.00 31.44 31.48 2hgu n GLU 68 CO 0.00 0.00 0.00 1.14 1.18 0.00 0.00 177.13 179.45 2hgu s GLN 69 N 0.00 0.35 -0.10 3.49 1.03 -1.26 -5.11 119.66 118.05 2hgu s GLN 69 Ca 0.00 0.47 0.04 0.00 0.04 0.00 0.00 55.36 55.90 2hgu s GLN 69 Cb 0.00 0.24 0.00 0.00 0.03 0.00 0.00 33.01 33.28 2hgu s GLN 69 CO 0.00 -0.52 -0.23 0.15 -2.54 0.00 0.00 175.29 172.14 2hgu s LYS 70 N 2.90 2.97 -0.09 9.60 -0.14 -1.26 -1.57 119.74 132.16 2hgu s LYS 70 Ca 0.14 -0.85 -0.30 0.00 -1.36 0.00 0.00 55.97 53.60 2hgu s LYS 70 Cb -0.09 -2.26 -0.02 0.00 -1.68 0.00 0.00 37.83 33.78 2hgu s LYS 70 CO -0.20 0.15 1.15 0.42 -0.76 0.00 0.00 175.35 176.12 2hgu s ILE 71 N 0.40 4.40 0.16 2.17 -1.09 0.29 -4.76 121.20 122.77 2hgu s ILE 71 Ca -0.18 1.71 -0.04 0.00 -2.23 0.00 0.00 60.65 59.91 2hgu s ILE 71 Cb -0.18 -4.10 -0.05 0.00 -1.58 0.00 0.00 42.46 36.55 2hgu s ILE 71 CO 0.08 -0.02 0.38 -0.72 -1.23 0.00 0.00 174.94 173.42 2hgu s TYR 72 N 2.35 3.48 -0.37 3.97 -0.00 -1.26 -0.95 117.35 124.57 2hgu s TYR 72 Ca 0.53 0.52 0.03 0.00 -0.00 0.00 0.00 57.07 58.14 2hgu s TYR 72 Cb -0.22 -1.98 0.15 0.00 -0.00 0.00 0.00 41.96 39.91 2hgu s TYR 72 CO 0.19 0.42 0.34 0.95 -0.00 0.00 0.00 175.55 177.45 2hgu s THR 73 N -1.71 -0.18 -0.87 -3.49 -4.23 -0.38 -4.98 115.64 99.81 2hgu s THR 73 Ca 0.41 -1.32 -0.03 0.00 -1.18 0.00 0.00 61.69 59.57 2hgu s THR 73 Cb -0.12 -0.80 0.20 0.00 1.34 0.00 0.00 72.50 73.12 2hgu s THR 73 CO 0.26 -0.73 2.31 -1.14 -0.54 0.00 0.00 174.62 174.78 2hgu n ARG 74 N 4.02 3.60 -0.27 3.99 0.63 -1.26 -4.06 116.66 123.32 2hgu n ARG 74 Ca 0.13 -3.36 0.06 0.00 -0.92 0.00 0.00 57.85 53.76 2hgu n ARG 74 Cb 0.44 -2.35 0.20 0.00 0.45 0.00 0.00 32.46 31.19 2hgu n ARG 74 CO 0.00 0.00 0.00 1.88 -2.51 0.00 0.00 177.63 177.00 2hgu h TYR 75 N 3.61 0.54 0.00 -0.14 -1.99 -1.96 -3.44 116.97 113.58 2hgu h TYR 75 Ca 0.54 0.04 0.00 0.00 2.00 0.00 0.00 58.73 61.31 2hgu h TYR 75 Cb 0.37 -0.12 0.00 0.00 2.00 0.00 0.00 36.73 38.98 2hgu h TYR 75 CO 1.40 0.06 0.00 0.43 -0.00 0.00 0.00 178.16 180.05 2hgu n SER 76 N -5.00 0.00 -0.36 3.88 7.64 -1.26 -4.59 113.62 113.93 2hgu n SER 76 Ca 0.15 0.00 0.27 0.00 1.01 0.00 0.00 58.87 60.30 2hgu n SER 76 Cb 0.44 0.00 0.53 0.00 -1.01 0.00 0.00 64.21 64.17 2hgu n SER 76 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2hgu h GLY 77 N 0.18 1.58 0.00 0.23 0.00 -1.92 -3.45 103.07 99.69 2hgu h GLY 77 Ca 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 47.33 47.13 2hgu h GLY 77 CO 0.00 -0.34 0.00 2.98 0.00 0.00 0.00 176.54 179.18 2hgu n TYR 78 N -4.81 0.00 -3.57 5.60 4.19 -1.26 -4.92 117.16 112.39 2hgu n TYR 78 Ca 0.31 0.00 -0.16 0.00 3.31 0.00 0.00 57.90 61.36 2hgu n TYR 78 Cb 1.06 0.00 -0.01 0.00 0.49 0.00 0.00 39.34 40.87 2hgu n TYR 78 CO 0.00 0.00 0.00 -2.30 0.91 0.00 0.00 176.86 175.47 2hgu n PRO 79 N -1.38 -0.84 0.00 2.98 -0.02 -1.26 -4.73 135.00 129.75 2hgu n PRO 79 Ca 0.00 -0.14 0.00 0.00 -2.02 0.00 0.00 63.50 61.34 2hgu n PRO 79 Cb 0.00 -0.89 0.00 0.00 -0.02 0.00 0.00 33.50 32.59 2hgu n PRO 79 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2hgu n GLY 80 N -1.52 3.69 3.43 -1.23 0.00 -1.26 -5.13 105.19 103.18 2hgu n GLY 80 Ca -0.09 -0.81 -0.29 0.00 0.00 0.00 0.00 46.02 44.83 2hgu n GLY 80 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2hgu s GLY 81 N 0.00 1.63 -0.11 -0.02 0.00 -1.26 -4.97 107.32 102.58 2hgu s GLY 81 Ca 0.00 -1.42 0.14 0.00 0.00 0.00 0.00 44.72 43.45 2hgu s GLY 81 CO 0.00 -1.40 1.49 1.04 0.00 0.00 0.00 173.10 174.23 2hgu n LEU 82 N 0.87 4.15 0.00 0.66 7.99 -1.26 -4.16 117.00 125.25 2hgu n LEU 82 Ca -0.17 -2.10 0.00 0.00 -0.01 0.00 0.00 56.01 53.73 2hgu n LEU 82 Cb 0.53 -0.54 0.00 0.00 -0.11 0.00 0.00 43.42 43.29 2hgu n LEU 82 CO 0.25 0.67 0.00 0.29 -1.51 0.00 0.00 177.39 177.09 2hgu n LYS 83 N 0.84 0.00 -3.59 3.23 5.02 -1.26 -2.73 118.16 119.67 2hgu n LYS 83 Ca 0.22 0.00 -0.41 0.00 -2.02 0.00 0.00 58.31 56.10 2hgu n LYS 83 Cb 0.80 0.00 -0.11 0.00 -0.02 0.00 0.00 35.03 35.70 2hgu n LYS 83 CO 0.00 0.00 0.00 0.15 -0.52 0.00 0.00 177.40 177.03 2hgu s LYS 84 N 0.00 2.80 -0.29 1.97 1.02 -1.26 -1.25 119.74 122.73 2hgu s LYS 84 Ca 0.00 -1.14 0.00 0.00 0.02 0.00 0.00 55.97 54.85 2hgu s LYS 84 Cb 0.00 -3.76 0.06 0.00 -0.52 0.00 0.00 37.83 33.61 2hgu s LYS 84 CO 0.00 -0.75 -0.04 0.42 -0.92 0.00 0.00 175.35 174.06 2hgu s ILE 85 N 1.54 2.63 0.91 2.17 1.09 -0.13 -4.96 121.20 124.46 2hgu s ILE 85 Ca 0.02 -1.53 -0.11 0.00 -1.10 0.00 0.00 60.65 57.93 2hgu s ILE 85 Cb -0.20 -2.54 0.11 0.00 -1.06 0.00 0.00 42.46 38.77 2hgu s ILE 85 CO 0.06 -0.10 0.97 -2.65 -0.10 0.00 0.00 174.94 173.13 2hgu n PRO 86 N 4.53 -0.35 -0.32 2.79 -0.02 -1.26 -0.55 135.00 139.82 2hgu n PRO 86 Ca -0.13 -0.04 0.05 0.00 -2.02 0.00 0.00 63.50 61.36 2hgu n PRO 86 Cb 0.43 -2.26 0.19 0.00 -0.02 0.00 0.00 33.50 31.85 2hgu n PRO 86 CO 0.00 0.00 0.00 1.37 1.98 0.00 0.00 175.50 178.85 2hgu h LEU 87 N -1.70 0.76 0.00 2.45 -0.00 -1.67 -0.21 115.31 114.94 2hgu h LEU 87 Ca -0.43 0.05 0.00 0.00 -0.00 0.00 0.00 57.88 57.49 2hgu h LEU 87 Cb 1.28 -0.10 0.00 0.00 -0.00 0.00 0.00 40.66 41.84 2hgu h LEU 87 CO 0.40 0.42 0.00 -0.62 -0.00 0.00 0.00 178.44 178.64 2hgu n GLU 88 N -4.70 0.00 -0.16 0.17 4.71 -1.26 -1.00 120.64 118.39 2hgu n GLU 88 Ca 0.16 0.19 0.19 0.00 -0.01 0.00 0.00 57.16 57.68 2hgu n GLU 88 Cb 0.31 -0.71 0.56 0.00 -1.01 0.00 0.00 31.44 30.59 2hgu n GLU 88 CO 0.00 0.00 0.00 1.57 0.09 0.00 0.00 177.13 178.79 2hgu h LYS 89 N 0.00 0.29 0.00 3.49 -0.00 -1.96 -0.76 116.57 117.63 2hgu h LYS 89 Ca 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 60.65 60.63 2hgu h LYS 89 Cb 0.00 -0.07 0.00 0.00 -0.00 0.00 0.00 32.23 32.16 2hgu h LYS 89 CO 0.00 0.19 0.00 -0.12 -0.00 0.00 0.00 179.45 179.52 2hgu n MET 90 N -4.45 0.00 -0.27 0.07 1.56 -0.09 -0.68 117.12 113.26 2hgu n MET 90 Ca 0.15 0.88 0.01 0.00 -0.27 0.00 0.00 57.70 58.47 2hgu n MET 90 Cb 0.63 -1.44 0.14 0.00 2.15 0.00 0.00 33.22 34.69 2hgu n MET 90 CO 0.00 0.00 0.00 1.37 -0.73 0.00 0.00 175.97 176.61 2hgu h LEU 91 N 0.00 0.61 -0.83 -0.89 -0.00 -0.29 0.15 115.31 114.07 2hgu h LEU 91 Ca 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 57.88 57.92 2hgu h LEU 91 Cb 0.00 -0.08 0.00 0.00 -0.00 0.00 0.00 40.66 40.58 2hgu h LEU 91 CO 0.00 0.37 0.51 0.00 -0.00 0.00 0.00 178.44 179.33 2hgu h ALA 92 N 1.41 1.42 0.00 0.17 0.00 0.36 -1.62 119.26 121.00 2hgu h ALA 92 Ca 0.35 0.00 -0.21 0.00 0.00 0.00 0.00 54.91 55.06 2hgu h ALA 92 Cb 0.28 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 2hgu h ALA 92 CO -0.22 -0.42 -1.68 2.41 0.00 0.00 0.00 179.25 179.34 2hgu n THR 93 N -2.27 0.68 -3.19 0.00 -1.04 0.15 -4.95 114.28 103.66 2hgu n THR 93 Ca -0.01 -0.17 -0.21 0.00 -2.04 0.00 0.00 64.05 61.62 2hgu n THR 93 Cb 0.53 -1.67 -0.05 0.00 -1.82 0.00 0.00 70.33 67.32 2hgu n THR 93 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 2hgu n HIS 94 N -3.56 0.34 -0.33 -1.42 8.25 0.29 -4.99 115.22 113.81 2hgu n HIS 94 Ca -0.24 -3.74 0.02 0.00 -0.26 0.00 0.00 57.72 53.50 2hgu n HIS 94 Cb 0.67 -0.40 0.16 0.00 1.12 0.00 0.00 29.99 31.53 2hgu n HIS 94 CO 0.00 0.00 0.00 -1.00 0.64 0.00 0.00 176.34 175.98 2hgu h PRO 95 N 3.47 0.99 -0.35 -0.41 0.13 -1.48 -0.55 132.00 133.81 2hgu h PRO 95 Ca 0.09 -0.06 0.08 0.00 -0.87 0.00 0.00 66.00 65.24 2hgu h PRO 95 Cb 0.89 -0.22 -0.08 0.00 0.13 0.00 0.00 31.00 31.72 2hgu h PRO 95 CO 0.52 0.66 -0.17 1.05 -0.23 0.00 0.00 178.00 179.82 2hgu h GLU 96 N 1.02 -0.11 0.07 0.86 9.09 -1.89 0.42 114.58 124.05 2hgu h GLU 96 Ca 0.40 0.01 0.00 0.00 0.05 0.00 0.00 59.36 59.82 2hgu h GLU 96 Cb 0.19 0.02 -0.00 0.00 -1.65 0.00 0.00 28.75 27.31 2hgu h GLU 96 CO -0.18 -0.07 -0.06 0.00 0.05 0.00 0.00 179.01 178.75 2hgu h ARG 97 N -0.11 -0.13 -0.06 1.06 2.47 -1.80 -0.54 114.38 115.27 2hgu h ARG 97 Ca 0.18 0.01 0.01 0.00 -1.26 0.00 0.00 59.98 58.91 2hgu h ARG 97 Cb 0.39 0.03 -0.01 0.00 -1.65 0.00 0.00 29.97 28.73 2hgu h ARG 97 CO -0.43 -0.09 -0.03 0.28 0.56 0.00 0.00 179.97 180.26 2hgu n VAL 98 N -5.16 -0.04 -0.29 2.04 0.31 0.14 0.24 118.33 115.57 2hgu n VAL 98 Ca -0.07 1.08 0.01 0.00 -0.01 0.00 0.00 64.34 65.34 2hgu n VAL 98 Cb 0.09 -1.42 0.14 0.00 -0.91 0.00 0.00 33.84 31.74 2hgu n VAL 98 CO 0.00 0.00 0.00 0.17 -1.32 0.00 0.00 176.83 175.68 2hgu h LEU 99 N 0.00 0.71 -0.59 7.52 8.10 -1.31 -1.98 115.31 127.76 2hgu h LEU 99 Ca 0.01 0.03 0.05 0.00 0.11 0.00 0.00 57.88 58.08 2hgu h LEU 99 Cb 0.02 -0.11 -0.07 0.00 -0.44 0.00 0.00 40.66 40.06 2hgu h LEU 99 CO -0.05 0.44 -0.35 -0.62 -4.11 0.00 0.00 178.44 173.75 2hgu n GLU 100 N -4.70 -0.26 -0.24 0.17 -0.58 0.64 0.31 120.64 115.98 2hgu n GLU 100 Ca 0.12 1.12 0.03 0.00 -0.42 0.00 0.00 57.16 58.00 2hgu n GLU 100 Cb 0.21 -1.65 0.15 0.00 -0.57 0.00 0.00 31.44 29.59 2hgu n GLU 100 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 2hgu h HIS 101 N 0.00 0.56 -0.02 -0.32 2.76 -0.20 0.18 115.15 118.10 2hgu h HIS 101 Ca 0.09 0.03 0.03 0.00 -2.20 0.00 0.00 60.37 58.33 2hgu h HIS 101 Cb 0.24 -0.14 -0.04 0.00 1.55 0.00 0.00 27.41 29.02 2hgu h HIS 101 CO -0.82 0.15 -0.23 0.00 -1.30 0.00 0.00 177.93 175.73 2hgu h ALA 102 N 1.47 -0.29 -0.04 5.26 0.00 0.55 0.03 119.26 126.25 2hgu h ALA 102 Ca 0.37 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.31 2hgu h ALA 102 Cb 0.47 0.41 -0.05 0.00 0.00 0.00 0.00 17.79 18.63 2hgu h ALA 102 CO -0.33 -0.72 -0.45 -0.39 0.00 0.00 0.00 179.25 177.36 2hgu h VAL 103 N -0.35 0.00 -0.10 0.00 -1.51 0.14 0.51 116.25 114.94 2hgu h VAL 103 Ca 0.07 0.00 0.02 0.00 -1.23 0.00 0.00 66.70 65.56 2hgu h VAL 103 Cb 0.44 0.00 -0.00 0.00 -2.13 0.00 0.00 31.29 29.60 2hgu h VAL 103 CO -0.22 0.00 0.07 0.07 -1.23 0.00 0.00 177.57 176.26 2hgu h LYS 104 N -0.54 0.02 -0.87 5.19 2.10 -1.09 0.11 116.57 121.49 2hgu h LYS 104 Ca 0.01 -0.00 0.23 0.00 -2.00 0.00 0.00 60.65 58.89 2hgu h LYS 104 Cb 0.59 -0.01 -0.15 0.00 -0.90 0.00 0.00 32.23 31.77 2hgu h LYS 104 CO -0.32 0.01 0.13 0.78 -2.00 0.00 0.00 179.45 178.06 2hgu h GLY 105 N 0.02 1.21 0.55 0.07 0.00 0.20 -2.62 103.07 102.50 2hgu h GLY 105 Ca 0.05 0.05 -0.34 0.00 0.00 0.00 0.00 47.33 47.08 2hgu h GLY 105 CO -0.00 -0.39 -2.03 1.03 0.00 0.00 0.00 176.54 175.15 2hgu n MET 106 N -5.32 0.68 -2.02 4.80 2.81 0.14 -4.90 117.12 113.32 2hgu n MET 106 Ca 0.20 0.21 -0.41 0.00 -1.81 0.00 0.00 57.70 55.89 2hgu n MET 106 Cb 0.66 -1.68 -0.03 0.00 -0.71 0.00 0.00 33.22 31.46 2hgu n MET 106 CO 0.00 0.00 0.00 -1.17 1.51 0.00 0.00 175.97 176.31 2hgu s LEU 107 N -6.30 3.41 0.65 4.03 0.20 0.12 -5.01 118.68 115.77 2hgu s LEU 107 Ca -0.15 0.82 -0.04 0.00 0.69 0.00 0.00 54.13 55.45 2hgu s LEU 107 Cb 0.07 -3.02 0.05 0.00 -0.43 0.00 0.00 46.19 42.86 2hgu s LEU 107 CO 0.78 -2.05 0.94 -2.16 -0.29 0.00 0.00 176.35 173.57 2hgu s PRO 108 N 6.36 2.37 0.24 0.98 0.04 -1.26 -4.73 135.00 139.00 2hgu s PRO 108 Ca 0.74 -0.37 0.00 0.00 0.04 0.00 0.00 61.00 61.41 2hgu s PRO 108 Cb -0.17 -2.27 0.00 0.00 0.04 0.00 0.00 34.50 32.10 2hgu s PRO 108 CO 0.27 -1.04 0.00 1.17 0.04 0.00 0.00 177.00 177.45 2hgu n LYS 109 N -2.73 -5.48 0.00 4.56 3.00 -1.26 -0.89 118.16 115.36 2hgu n LYS 109 Ca 0.07 3.90 0.00 0.00 -0.00 0.00 0.00 58.31 62.28 2hgu n LYS 109 Cb 0.60 -4.20 0.00 0.00 0.00 0.00 0.00 35.03 31.43 2hgu n LYS 109 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2hgu n GLY 110 N 1.63 0.00 0.36 3.14 0.00 -1.26 0.25 105.19 109.31 2hgu n GLY 110 Ca 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 45.96 2hgu n GLY 110 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2hgu h PRO 111 N 0.00 -0.17 0.06 1.61 0.13 -1.98 -0.63 132.00 131.02 2hgu h PRO 111 Ca 0.00 0.01 -0.00 0.00 -0.87 0.00 0.00 66.00 65.14 2hgu h PRO 111 Cb 0.00 0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.17 2hgu h PRO 111 CO 0.00 -0.12 -0.03 -0.07 -0.23 0.00 0.00 178.00 177.55 2hgu h LEU 112 N -0.18 -0.07 -0.78 1.56 3.38 -1.81 -0.63 115.31 116.78 2hgu h LEU 112 Ca 0.22 0.00 0.21 0.00 0.09 0.00 0.00 57.88 58.40 2hgu h LEU 112 Cb 0.56 0.02 -0.15 0.00 0.09 0.00 0.00 40.66 41.18 2hgu h LEU 112 CO -0.70 0.02 -0.01 0.61 0.09 0.00 0.00 178.44 178.45 2hgu n GLY 113 N 1.05 -1.09 0.16 0.83 0.00 0.14 0.75 105.19 107.02 2hgu n GLY 113 Ca -0.01 0.77 -0.05 0.00 0.00 0.00 0.00 46.02 46.73 2hgu n GLY 113 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 2hgu h ARG 114 N 0.00 -0.15 -0.95 1.61 2.43 -1.03 0.23 114.38 116.52 2hgu h ARG 114 Ca 0.46 0.01 0.29 0.00 -0.81 0.00 0.00 59.98 59.93 2hgu h ARG 114 Cb 0.92 0.03 -0.16 0.00 -0.42 0.00 0.00 29.97 30.34 2hgu h ARG 114 CO -0.74 -0.10 0.32 0.00 -1.51 0.00 0.00 179.97 177.94 2hgu h ARG 115 N -0.15 0.15 0.00 0.20 2.47 0.20 1.50 114.38 118.75 2hgu h ARG 115 Ca 0.02 -0.01 -0.03 0.00 -1.26 0.00 0.00 59.98 58.71 2hgu h ARG 115 Cb 0.21 -0.03 -0.00 0.00 -1.65 0.00 0.00 29.97 28.49 2hgu h ARG 115 CO -0.19 0.10 -0.12 1.25 0.56 0.00 0.00 179.97 181.57 2hgu h LEU 116 N 0.16 0.00 -1.01 3.04 6.46 0.11 0.22 115.31 124.28 2hgu h LEU 116 Ca 0.65 0.00 -0.09 0.00 -0.12 0.00 0.00 57.88 58.33 2hgu h LEU 116 Cb 1.46 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.37 2hgu h LEU 116 CO -0.72 0.12 -0.41 -0.26 -0.62 0.00 0.00 178.44 176.56 2hgu h PHE 117 N 0.00 0.00 -0.53 1.25 -1.00 0.36 0.78 116.94 117.79 2hgu h PHE 117 Ca -0.00 0.00 -0.04 0.00 2.81 0.00 0.00 57.97 60.74 2hgu h PHE 117 Cb 0.23 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 39.77 2hgu h PHE 117 CO 0.00 0.41 0.18 0.87 -1.61 0.00 0.00 178.31 178.15 2hgu h LYS 118 N 0.00 0.82 0.00 1.51 1.57 0.65 -3.08 116.57 118.05 2hgu h LYS 118 Ca -0.00 -0.17 -0.06 0.00 -1.87 0.00 0.00 60.65 58.54 2hgu h LYS 118 Cb 0.87 -0.12 -0.01 0.00 0.08 0.00 0.00 32.23 33.05 2hgu h LYS 118 CO 0.05 0.74 -0.30 0.00 -0.57 0.00 0.00 179.45 179.37 2hgu h ARG 119 N 0.73 0.00 -6.00 3.15 2.47 -0.31 -3.42 114.38 111.00 2hgu h ARG 119 Ca 0.17 0.00 -0.56 0.00 -1.26 0.00 0.00 59.98 58.33 2hgu h ARG 119 Cb 0.26 0.00 -0.06 0.00 -1.65 0.00 0.00 29.97 28.52 2hgu h ARG 119 CO -0.01 0.30 0.03 -1.17 0.56 0.00 0.00 179.97 179.69 2hgu s LEU 120 N -8.21 4.33 -0.14 3.04 2.96 0.26 -1.50 118.68 119.41 2hgu s LEU 120 Ca -0.03 1.13 -0.04 0.00 -0.22 0.00 0.00 54.13 54.96 2hgu s LEU 120 Cb 0.15 -3.00 0.07 0.00 0.50 0.00 0.00 46.19 43.91 2hgu s LEU 120 CO 0.71 -0.06 0.24 -0.54 -1.32 0.00 0.00 176.35 175.37 2hgu s LYS 121 N 0.60 0.14 0.11 1.98 1.02 -0.27 -4.82 119.74 118.51 2hgu s LYS 121 Ca 0.35 0.59 0.04 0.00 0.02 0.00 0.00 55.97 56.96 2hgu s LYS 121 Cb -0.17 -0.35 -0.04 0.00 -0.52 0.00 0.00 37.83 36.75 2hgu s LYS 121 CO 0.17 -0.38 -0.10 0.14 -0.92 0.00 0.00 175.35 174.25 2hgu s VAL 122 N 2.38 1.01 -0.38 3.17 -7.23 -1.26 -1.35 120.40 116.73 2hgu s VAL 122 Ca 0.03 -1.73 0.03 0.00 -1.81 0.00 0.00 61.98 58.50 2hgu s VAL 122 Cb -0.13 -1.47 0.16 0.00 0.56 0.00 0.00 36.38 35.49 2hgu s VAL 122 CO -0.09 -0.59 0.36 -0.31 -0.31 0.00 0.00 175.10 174.16 2hgu s TYR 123 N -2.61 -0.01 -0.48 2.82 2.02 -0.19 -4.87 117.35 114.02 2hgu s TYR 123 Ca 0.08 -1.16 0.00 0.00 -0.37 0.00 0.00 57.07 55.62 2hgu s TYR 123 Cb -0.02 -0.52 0.00 0.00 -0.40 0.00 0.00 41.96 41.02 2hgu s TYR 123 CO 0.00 -0.95 0.57 0.00 -1.57 0.00 0.00 175.55 173.61 2hgu n ALA 124 N 3.93 0.43 -1.00 3.71 0.00 -1.26 -3.08 120.51 123.24 2hgu n ALA 124 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.58 2hgu n ALA 124 Cb 0.45 -0.39 0.00 0.00 0.00 0.00 0.00 19.45 19.51 2hgu n ALA 124 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2hgu n GLY 125 N -1.07 -2.55 0.00 0.00 0.00 -1.26 -3.40 105.19 96.90 2hgu n GLY 125 Ca 0.00 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.17 2hgu n GLY 125 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2hgu n PRO 126 N 0.00 0.00 0.00 1.61 -0.04 -1.26 -2.62 135.00 132.69 2hgu n PRO 126 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 2hgu n PRO 126 Cb 0.00 -0.90 0.00 0.00 -0.04 0.00 0.00 33.50 32.56 2hgu n PRO 126 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 2hgu n ASP 127 N -0.41 0.00 0.15 3.54 5.68 -1.26 -2.67 116.55 121.58 2hgu n ASP 127 Ca 0.00 0.00 0.18 0.00 -0.50 0.00 0.00 54.79 54.47 2hgu n ASP 127 Cb 0.00 0.00 0.66 0.00 -1.14 0.00 0.00 41.12 40.64 2hgu n ASP 127 CO 0.00 0.00 0.00 0.45 -1.33 0.00 0.00 177.20 176.32 2hgu h HIS 128 N 0.00 0.00 -0.64 2.11 3.86 -1.93 7.78 115.15 126.32 2hgu h HIS 128 Ca 0.00 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.15 2hgu h HIS 128 Cb 0.00 0.00 -0.03 0.00 1.06 0.00 0.00 27.41 28.44 2hgu h HIS 128 CO 0.00 0.00 0.17 -1.00 0.86 0.00 0.00 177.93 177.96 2hgu h PRO 129 N 0.00 1.00 -0.83 2.45 0.13 -1.87 0.88 132.00 133.75 2hgu h PRO 129 Ca 0.15 -0.22 0.13 0.00 -0.87 0.00 0.00 66.00 65.20 2hgu h PRO 129 Cb 1.27 -0.14 -0.14 0.00 0.13 0.00 0.00 31.00 32.12 2hgu h PRO 129 CO -0.00 0.88 -0.37 0.45 -0.23 0.00 0.00 178.00 178.72 2hgu h HIS 130 N 0.96 -1.05 -0.21 1.56 3.86 1.62 0.50 115.15 122.38 2hgu h HIS 130 Ca 0.21 0.09 0.06 0.00 -1.16 0.00 0.00 60.37 59.57 2hgu h HIS 130 Cb 0.32 0.58 -0.07 0.00 1.06 0.00 0.00 27.41 29.30 2hgu h HIS 130 CO 0.02 -0.40 -0.31 1.96 0.86 0.00 0.00 177.93 180.06 2hgu h GLN 131 N -0.07 -0.33 -0.82 2.45 4.20 0.17 0.23 115.11 120.95 2hgu h GLN 131 Ca 0.30 0.02 0.34 0.00 0.06 0.00 0.00 58.65 59.37 2hgu h GLN 131 Cb 0.58 0.07 -0.15 0.00 0.30 0.00 0.00 27.48 28.28 2hgu h GLN 131 CO -0.87 -0.22 0.41 0.00 -0.67 0.00 0.00 178.83 177.49 2hgu n ALA 132 N -2.87 0.82 -2.95 3.87 0.00 0.16 -0.29 120.51 119.25 2hgu n ALA 132 Ca -0.02 0.84 -0.44 0.00 0.00 0.00 0.00 53.44 53.82 2hgu n ALA 132 Cb 0.32 -0.83 -0.02 0.00 0.00 0.00 0.00 19.45 18.93 2hgu n ALA 132 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2hgu s GLN 133 N -5.29 3.76 0.16 0.00 -1.52 0.82 -4.89 119.66 112.71 2hgu s GLN 133 Ca -0.08 -2.06 -0.15 0.00 -1.95 0.00 0.00 55.36 51.12 2hgu s GLN 133 Cb 0.28 -4.95 0.05 0.00 -0.22 0.00 0.00 33.01 28.17 2hgu s GLN 133 CO 0.64 -1.76 1.80 0.00 -0.25 0.00 0.00 175.29 175.73 2hgu h ARG 134 N 8.25 0.50 0.00 2.91 3.08 -0.79 -3.46 114.38 124.86 2hgu h ARG 134 Ca 0.21 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 60.22 2hgu h ARG 134 Cb 0.97 -0.11 0.01 0.00 0.08 0.00 0.00 29.97 30.92 2hgu h ARG 134 CO 1.14 0.33 -0.00 -2.30 -1.07 0.00 0.00 179.97 178.07 2hgu n PRO 135 N -4.84 1.68 -0.56 0.04 -0.02 -1.26 -4.89 135.00 125.14 2hgu n PRO 135 Ca 0.02 -0.04 -0.14 0.00 -2.02 0.00 0.00 63.50 61.32 2hgu n PRO 135 Cb 0.06 -0.44 0.12 0.00 -0.02 0.00 0.00 33.50 33.22 2hgu n PRO 135 CO 0.00 0.00 0.00 -0.85 1.98 0.00 0.00 175.50 176.63 2hgu n GLU 136 N 0.95 -1.90 -1.58 -0.52 -0.00 -1.26 -5.00 120.64 111.33 2hgu n GLU 136 Ca 0.00 -0.56 -0.05 0.00 -0.00 0.00 0.00 57.16 56.55 2hgu n GLU 136 Cb 0.02 -1.38 -0.00 0.00 -0.00 0.00 0.00 31.44 30.08 2hgu n GLU 136 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.13 178.76 2hgu n LYS 137 N -1.09 0.46 -0.99 3.44 5.02 -1.26 -4.95 118.16 118.79 2hgu n LYS 137 Ca 0.05 -1.17 -0.32 0.00 -2.02 0.00 0.00 58.31 54.85 2hgu n LYS 137 Cb 0.28 0.41 -0.00 0.00 -0.02 0.00 0.00 35.03 35.70 2hgu n LYS 137 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 2hgu n LEU 138 N -0.47 -2.25 -3.67 -0.35 4.77 -1.06 -4.35 117.00 109.61 2hgu n LEU 138 Ca -0.23 0.61 -0.10 0.00 -0.03 0.00 0.00 56.01 56.26 2hgu n LEU 138 Cb 0.78 -0.67 -0.05 0.00 -2.33 0.00 0.00 43.42 41.15 2hgu n LEU 138 CO -0.14 -3.25 0.12 -1.61 -1.33 0.00 0.00 177.39 171.18 2hgu s GLU 139 N -0.76 1.03 0.00 3.23 0.41 -1.26 -0.61 118.70 120.74 2hgu s GLU 139 Ca 0.45 -0.75 0.00 0.00 -0.41 0.00 0.00 54.97 54.26 2hgu s GLU 139 Cb -0.48 0.45 0.00 0.00 -1.78 0.00 0.00 34.13 32.32 2hgu s GLU 139 CO 0.48 -0.39 0.00 0.28 -0.49 0.00 0.00 175.26 175.14