#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1grx s GLN 2 N 0.00 0.49 0.04 0.03 2.00 -1.26 -4.05 119.66 116.91 1grx s GLN 2 Ca 0.00 1.09 -0.01 0.00 -2.00 0.00 0.00 55.36 54.44 1grx s GLN 2 Cb 0.00 0.28 -0.04 0.00 0.80 0.00 0.00 33.01 34.05 1grx s GLN 2 CO 0.00 -0.19 0.19 0.99 -0.50 0.00 0.00 175.29 175.78 1grx s THR 3 N 2.06 5.35 -0.02 -0.34 2.01 -0.74 -0.48 115.64 123.49 1grx s THR 3 Ca -0.07 -0.33 0.04 0.00 0.31 0.00 0.00 61.69 61.64 1grx s THR 3 Cb -0.09 -3.57 -0.01 0.00 0.01 0.00 0.00 72.50 68.84 1grx s THR 3 CO -0.16 0.21 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.15 1grx s VAL 4 N -1.44 1.11 -0.22 3.82 1.01 0.36 -0.48 120.40 124.56 1grx s VAL 4 Ca 0.32 -0.58 -0.05 0.00 0.00 0.00 0.00 61.98 61.67 1grx s VAL 4 Cb -0.13 -0.94 -0.02 0.00 0.00 0.00 0.00 36.38 35.30 1grx s VAL 4 CO 0.24 0.32 -0.02 -0.63 0.00 0.00 0.00 175.10 175.02 1grx s ILE 5 N -0.18 3.66 -0.32 2.22 -1.09 0.47 -0.81 121.20 125.14 1grx s ILE 5 Ca 0.02 -0.40 -0.11 0.00 -2.23 0.00 0.00 60.65 57.93 1grx s ILE 5 Cb -0.07 -2.67 -0.02 0.00 -1.58 0.00 0.00 42.46 38.13 1grx s ILE 5 CO 0.00 0.41 0.20 -0.36 -1.23 0.00 0.00 174.94 173.96 1grx s PHE 6 N 1.37 3.21 0.00 3.97 0.40 0.25 -0.30 117.98 126.88 1grx s PHE 6 Ca 0.05 -0.32 0.00 0.00 -0.60 0.00 0.00 56.93 56.05 1grx s PHE 6 Cb -0.14 -2.42 0.00 0.00 0.51 0.00 0.00 43.02 40.96 1grx s PHE 6 CO -0.01 -0.38 0.00 0.41 0.70 0.00 0.00 175.22 175.94 1grx n GLY 7 N 5.05 -0.21 3.25 4.36 0.00 -0.36 -3.06 105.19 114.23 1grx n GLY 7 Ca -0.13 -1.05 -0.13 0.00 0.00 0.00 0.00 46.02 44.71 1grx n GLY 7 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1grx s ARG 8 N 0.00 0.56 0.00 1.61 6.06 -1.26 -4.84 118.95 121.08 1grx s ARG 8 Ca 0.00 0.14 0.00 0.00 -2.50 0.00 0.00 55.73 53.37 1grx s ARG 8 Cb 0.00 0.26 0.00 0.00 0.06 0.00 0.00 34.95 35.27 1grx s ARG 8 CO 0.00 -0.12 0.00 -1.13 -2.50 0.00 0.00 175.30 171.55 1grx n SER 9 N 2.03 0.00 0.00 -2.12 3.41 -1.26 -4.81 113.62 110.87 1grx n SER 9 Ca -0.17 0.32 0.00 0.00 -0.26 0.00 0.00 58.87 58.75 1grx n SER 9 Cb 0.57 -0.44 0.00 0.00 -0.26 0.00 0.00 64.21 64.08 1grx n SER 9 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1grx n GLY 10 N 1.93 3.08 3.69 5.00 0.00 -1.26 -5.06 105.19 112.58 1grx n GLY 10 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1grx n GLY 10 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1grx h PRO 12 N 7.37 0.56 -0.28 0.00 0.13 -1.98 -2.09 132.00 135.72 1grx h PRO 12 Ca -0.37 -0.03 0.06 0.00 -0.87 0.00 0.00 66.00 64.79 1grx h PRO 12 Cb 1.18 -0.13 -0.06 0.00 0.13 0.00 0.00 31.00 32.12 1grx h PRO 12 CO 0.87 0.37 -0.12 -0.92 -0.23 0.00 0.00 178.00 177.97 1grx h TYR 13 N 0.58 -0.29 -0.19 1.56 3.20 -2.02 -2.08 116.97 117.74 1grx h TYR 13 Ca 0.37 0.03 -0.14 0.00 3.14 0.00 0.00 58.73 62.14 1grx h TYR 13 Cb 0.45 0.17 0.00 0.00 1.54 0.00 0.00 36.73 38.89 1grx h TYR 13 CO -0.12 -0.19 -0.42 0.66 -1.64 0.00 0.00 178.16 176.46 1grx h SER 14 N -0.08 0.69 -0.87 -2.11 4.64 -1.81 -3.11 113.55 110.90 1grx h SER 14 Ca 0.14 -0.56 0.25 0.00 -0.47 0.00 0.00 61.79 61.15 1grx h SER 14 Cb 0.30 -0.20 -0.03 0.00 -0.31 0.00 0.00 62.40 62.15 1grx h SER 14 CO -0.33 1.13 0.67 0.58 -0.87 0.00 0.00 176.83 178.01 1grx h VAL 15 N 0.29 0.47 -0.94 0.95 2.07 -0.89 0.90 116.25 119.10 1grx h VAL 15 Ca 0.00 0.00 0.38 0.00 0.82 0.00 0.00 66.70 67.90 1grx h VAL 15 Cb 1.03 0.52 -0.17 0.00 -1.52 0.00 0.00 31.29 31.15 1grx h VAL 15 CO 0.09 0.00 0.46 0.54 0.02 0.00 0.00 177.57 178.68 1grx n ARG 16 N -4.10 -0.06 -0.10 1.57 5.12 -0.83 -0.32 116.66 117.94 1grx n ARG 16 Ca 0.18 1.30 -0.06 0.00 -1.93 0.00 0.00 57.85 57.34 1grx n ARG 16 Cb 0.98 -2.31 0.02 0.00 -1.16 0.00 0.00 32.46 29.98 1grx n ARG 16 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1grx h ALA 17 N 1.87 0.37 0.21 7.54 0.00 -1.04 0.17 119.26 128.38 1grx h ALA 17 Ca 0.77 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 55.74 1grx h ALA 17 Cb 2.01 0.09 0.00 0.00 0.00 0.00 0.00 17.79 19.89 1grx h ALA 17 CO -0.74 -0.34 -0.10 -0.22 0.00 0.00 0.00 179.25 177.85 1grx h LYS 18 N 0.19 -0.28 -0.70 0.00 3.64 -0.86 -1.01 116.57 117.55 1grx h LYS 18 Ca 0.17 0.02 0.14 0.00 -1.27 0.00 0.00 60.65 59.70 1grx h LYS 18 Cb 0.19 0.06 -0.10 0.00 -0.41 0.00 0.00 32.23 31.97 1grx h LYS 18 CO -0.22 0.01 0.20 0.22 -2.27 0.00 0.00 179.45 177.39 1grx h ASP 19 N -0.55 0.10 0.24 4.20 3.58 -1.22 -0.18 116.42 122.58 1grx h ASP 19 Ca -0.03 0.12 -0.01 0.00 0.42 0.00 0.00 57.03 57.54 1grx h ASP 19 Cb 0.41 0.14 -0.01 0.00 1.72 0.00 0.00 39.33 41.60 1grx h ASP 19 CO 0.05 0.03 -0.16 0.25 -2.88 0.00 0.00 179.24 176.53 1grx h LEU 20 N 0.33 -0.39 -0.39 2.28 5.85 -0.48 0.13 115.31 122.64 1grx h LEU 20 Ca 0.38 0.03 0.05 0.00 0.84 0.00 0.00 57.88 59.18 1grx h LEU 20 Cb 0.60 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.71 1grx h LEU 20 CO -0.44 -0.25 0.13 0.00 -0.34 0.00 0.00 178.44 177.54 1grx h ALA 21 N 0.36 0.45 0.35 1.25 0.00 -0.31 0.14 119.26 121.51 1grx h ALA 21 Ca -0.02 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.92 1grx h ALA 21 Cb 0.33 0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.15 1grx h ALA 21 CO 0.01 -0.26 -0.17 1.49 0.00 0.00 0.00 179.25 180.32 1grx h GLU 22 N 0.28 -0.46 -0.75 0.00 4.81 -0.79 -1.12 114.58 116.56 1grx h GLU 22 Ca 0.18 0.03 0.05 0.00 -0.13 0.00 0.00 59.36 59.49 1grx h GLU 22 Cb 0.17 0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.60 1grx h GLU 22 CO -0.19 -0.31 0.46 -0.22 -0.73 0.00 0.00 179.01 178.02 1grx h LYS 23 N -0.48 0.84 -0.57 1.92 1.63 -0.47 0.27 116.57 119.70 1grx h LYS 23 Ca -0.05 -0.05 0.08 0.00 -0.85 0.00 0.00 60.65 59.78 1grx h LYS 23 Cb 0.37 -0.19 -0.03 0.00 -0.60 0.00 0.00 32.23 31.78 1grx h LYS 23 CO 0.07 0.55 0.38 -0.07 -3.45 0.00 0.00 179.45 176.94 1grx h LEU 24 N 0.86 0.41 -0.17 5.20 3.38 -0.48 0.18 115.31 124.69 1grx h LEU 24 Ca 0.32 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.29 1grx h LEU 24 Cb 0.10 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 40.77 1grx h LEU 24 CO -0.15 0.26 0.00 -0.24 0.09 0.00 0.00 178.44 178.41 1grx n SER 25 N -4.47 0.25 -0.10 -0.43 2.88 0.91 -0.41 113.62 112.24 1grx n SER 25 Ca 0.08 -1.91 -0.13 0.00 -1.33 0.00 0.00 58.87 55.58 1grx n SER 25 Cb 0.29 -0.03 -0.10 0.00 -0.75 0.00 0.00 64.21 63.63 1grx n SER 25 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1grx n ASN 26 N -0.41 2.20 -0.03 -3.46 3.02 0.47 -4.78 115.26 112.28 1grx n ASN 26 Ca 0.04 -0.09 -0.15 0.00 -0.03 0.00 0.00 54.58 54.35 1grx n ASN 26 Cb 0.05 -0.13 -0.10 0.00 -0.61 0.00 0.00 39.78 38.99 1grx n ASN 26 CO 0.00 0.00 0.00 -0.33 -2.62 0.00 0.00 177.26 174.31 1grx h GLU 27 N 0.00 0.26 -6.57 3.52 3.07 -0.45 -3.43 114.58 110.97 1grx h GLU 27 Ca -0.45 -0.21 -0.49 0.00 -0.50 0.00 0.00 59.36 57.71 1grx h GLU 27 Cb 1.75 0.04 0.01 0.00 -0.84 0.00 0.00 28.75 29.71 1grx h GLU 27 CO -0.06 0.86 -0.13 1.03 -1.40 0.00 0.00 179.01 179.31 1grx s ARG 28 N -3.59 3.53 -0.43 2.33 0.52 0.45 -5.06 118.95 116.70 1grx s ARG 28 Ca -0.15 -0.17 0.09 0.00 -0.52 0.00 0.00 55.73 54.98 1grx s ARG 28 Cb 0.03 -2.62 0.31 0.00 0.52 0.00 0.00 34.95 33.20 1grx s ARG 28 CO 0.75 0.11 0.71 -0.25 0.02 0.00 0.00 175.30 176.65 1grx n ASP 29 N -1.65 1.50 0.20 0.23 8.00 -1.26 -4.56 116.55 119.00 1grx n ASP 29 Ca -0.03 -3.07 0.00 0.00 0.71 0.00 0.00 54.79 52.39 1grx n ASP 29 Cb 0.55 -0.62 0.00 0.00 -0.02 0.00 0.00 41.12 41.03 1grx n ASP 29 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1grx n ASP 30 N 0.54 -2.97 -4.65 -2.24 2.03 -1.26 -5.10 116.55 102.90 1grx n ASP 30 Ca 0.25 0.73 -0.42 0.00 0.52 0.00 0.00 54.79 55.88 1grx n ASP 30 Cb 0.56 2.84 -0.04 0.00 -0.72 0.00 0.00 41.12 43.76 1grx n ASP 30 CO 0.00 0.00 0.00 0.72 -1.92 0.00 0.00 177.20 176.00 1grx s PHE 31 N -2.00 3.35 0.53 -0.67 -0.71 -1.26 -4.75 117.98 112.47 1grx s PHE 31 Ca 0.00 1.25 -0.09 0.00 -1.04 0.00 0.00 56.93 57.05 1grx s PHE 31 Cb 0.00 -3.10 -0.04 0.00 -1.21 0.00 0.00 43.02 38.67 1grx s PHE 31 CO 0.00 -0.38 0.90 -0.65 -1.34 0.00 0.00 175.22 173.75 1grx s GLN 32 N 2.76 3.62 0.39 1.99 -1.52 -1.26 -4.63 119.66 121.03 1grx s GLN 32 Ca 0.38 0.51 0.08 0.00 -1.95 0.00 0.00 55.36 54.38 1grx s GLN 32 Cb -0.16 -2.24 -0.04 0.00 -0.22 0.00 0.00 33.01 30.36 1grx s GLN 32 CO 0.08 -0.34 0.24 1.52 -0.25 0.00 0.00 175.29 176.55 1grx s TYR 33 N -2.87 2.68 0.02 0.91 1.13 -1.26 -1.79 117.35 116.17 1grx s TYR 33 Ca 0.52 -0.50 0.01 0.00 -1.41 0.00 0.00 57.07 55.69 1grx s TYR 33 Cb -0.11 -1.95 -0.01 0.00 -1.10 0.00 0.00 41.96 38.79 1grx s TYR 33 CO 0.46 0.12 -0.05 -1.14 -2.51 0.00 0.00 175.55 172.43 1grx s GLN 34 N -3.97 0.37 -0.02 -3.49 0.74 0.37 -4.89 119.66 108.77 1grx s GLN 34 Ca 0.43 -0.46 -0.02 0.00 0.05 0.00 0.00 55.36 55.36 1grx s GLN 34 Cb -0.00 -0.19 -0.04 0.00 1.10 0.00 0.00 33.01 33.88 1grx s GLN 34 CO 0.24 0.04 0.12 -0.47 -0.55 0.00 0.00 175.29 174.67 1grx s TYR 35 N -0.85 3.42 -0.04 1.67 6.14 -1.26 -0.40 117.35 126.03 1grx s TYR 35 Ca -0.07 0.30 0.01 0.00 0.64 0.00 0.00 57.07 57.96 1grx s TYR 35 Cb -0.06 -1.80 0.02 0.00 0.42 0.00 0.00 41.96 40.53 1grx s TYR 35 CO -0.00 0.61 -0.06 0.08 0.64 0.00 0.00 175.55 176.82 1grx s VAL 36 N -1.21 0.58 -0.35 3.14 1.01 0.58 -4.86 120.40 119.29 1grx s VAL 36 Ca 0.23 -0.19 -0.18 0.00 0.00 0.00 0.00 61.98 61.84 1grx s VAL 36 Cb -0.12 -0.57 -0.00 0.00 0.00 0.00 0.00 36.38 35.68 1grx s VAL 36 CO 0.14 0.22 0.51 -1.81 0.00 0.00 0.00 175.10 174.16 1grx s ASP 37 N 0.64 6.31 0.55 3.32 1.01 -1.26 -1.23 116.67 126.02 1grx s ASP 37 Ca -0.09 -0.05 0.34 0.00 0.71 0.00 0.00 52.55 53.46 1grx s ASP 37 Cb -0.12 -2.27 1.50 0.00 1.01 0.00 0.00 42.92 43.04 1grx s ASP 37 CO 0.00 -0.49 1.82 0.16 0.21 0.00 0.00 175.17 176.88 1grx h ILE 38 N 5.62 0.43 0.00 0.77 3.07 -1.92 0.44 117.51 125.92 1grx h ILE 38 Ca -0.28 0.00 -0.09 0.00 1.55 0.00 0.00 64.86 66.04 1grx h ILE 38 Cb 1.12 0.46 -0.01 0.00 -0.27 0.00 0.00 36.82 38.12 1grx h ILE 38 CO 0.78 0.00 -0.45 0.08 -1.05 0.00 0.00 178.15 177.50 1grx h ARG 39 N 0.00 0.00 0.00 0.16 0.11 -1.92 0.17 114.38 112.91 1grx h ARG 39 Ca 0.48 0.00 -0.00 0.00 0.10 0.00 0.00 59.98 60.55 1grx h ARG 39 Cb 1.99 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 33.07 1grx h ARG 39 CO -0.01 0.45 -0.20 0.00 0.10 0.00 0.00 179.97 180.32 1grx h ALA 40 N 1.55 0.01 0.00 0.08 0.00 -1.38 -3.39 119.26 116.13 1grx h ALA 40 Ca -0.00 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.62 1grx h ALA 40 Cb 1.04 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1grx h ALA 40 CO 0.06 0.19 -0.35 1.05 0.00 0.00 0.00 179.25 180.19 1grx h GLU 41 N -1.00 0.00 -3.02 0.00 4.11 -1.33 -3.48 114.58 109.86 1grx h GLU 41 Ca -0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.42 1grx h GLU 41 Cb 0.23 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.48 1grx h GLU 41 CO -0.00 0.35 -0.00 0.41 0.07 0.00 0.00 179.01 179.84 1grx n GLY 42 N 0.44 -0.46 3.10 1.06 0.00 0.58 -5.06 105.19 104.86 1grx n GLY 42 Ca 0.00 -0.15 -0.23 0.00 0.00 0.00 0.00 46.02 45.64 1grx n GLY 42 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1grx s ILE 43 N -2.22 1.14 0.49 -0.61 1.01 -1.03 -5.05 121.20 114.93 1grx s ILE 43 Ca 0.00 -0.60 -0.01 0.00 0.00 0.00 0.00 60.65 60.04 1grx s ILE 43 Cb -0.00 -0.96 -0.00 0.00 0.01 0.00 0.00 42.46 41.51 1grx s ILE 43 CO 0.01 0.33 0.73 0.42 0.00 0.00 0.00 174.94 176.43 1grx s THR 44 N -0.21 3.93 0.32 2.92 -4.23 -1.26 -4.84 115.64 112.26 1grx s THR 44 Ca 0.03 -0.35 0.01 0.00 -1.18 0.00 0.00 61.69 60.20 1grx s THR 44 Cb -0.07 -3.48 0.20 0.00 1.34 0.00 0.00 72.50 70.49 1grx s THR 44 CO -0.00 -0.38 1.91 0.50 -0.54 0.00 0.00 174.62 176.11 1grx h LYS 45 N 0.25 0.80 0.65 3.99 3.64 -1.99 -0.48 116.57 123.42 1grx h LYS 45 Ca -0.46 -0.11 -0.03 0.00 -1.27 0.00 0.00 60.65 58.78 1grx h LYS 45 Cb 1.25 -0.15 -0.00 0.00 -0.41 0.00 0.00 32.23 32.93 1grx h LYS 45 CO 0.58 0.64 -0.36 1.49 -2.27 0.00 0.00 179.45 179.53 1grx h GLU 46 N 0.79 -0.90 -0.31 1.90 4.81 -1.94 -2.03 114.58 116.90 1grx h GLU 46 Ca 0.19 0.06 0.07 0.00 -0.13 0.00 0.00 59.36 59.56 1grx h GLU 46 Cb 0.13 0.21 -0.08 0.00 0.63 0.00 0.00 28.75 29.63 1grx h GLU 46 CO -0.02 -0.60 -0.28 0.22 -0.73 0.00 0.00 179.01 177.59 1grx h ASP 47 N -0.94 -0.93 -0.44 1.04 1.82 -1.84 0.13 116.42 115.26 1grx h ASP 47 Ca -0.08 0.16 0.09 0.00 -0.39 0.00 0.00 57.03 56.81 1grx h ASP 47 Cb 0.74 0.44 -0.10 0.00 0.68 0.00 0.00 39.33 41.09 1grx h ASP 47 CO 0.11 -0.30 -0.26 -0.07 -1.61 0.00 0.00 179.24 177.11 1grx h LEU 48 N -0.26 -0.88 -0.83 2.28 3.38 -1.04 0.28 115.31 118.25 1grx h LEU 48 Ca 0.15 0.18 -0.10 0.00 0.09 0.00 0.00 57.88 58.21 1grx h LEU 48 Cb 0.50 0.45 -0.02 0.00 0.09 0.00 0.00 40.66 41.68 1grx h LEU 48 CO -0.46 -0.28 -0.16 0.06 0.09 0.00 0.00 178.44 177.70 1grx h GLN 49 N -0.17 0.71 0.45 1.13 3.07 -0.57 0.18 115.11 119.91 1grx h GLN 49 Ca 0.20 -0.25 -0.02 0.00 0.09 0.00 0.00 58.65 58.68 1grx h GLN 49 Cb 0.49 -0.05 -0.01 0.00 0.08 0.00 0.00 27.48 27.99 1grx h GLN 49 CO -0.54 0.83 -0.35 1.96 0.09 0.00 0.00 178.83 180.82 1grx h GLN 50 N 0.64 -0.75 -0.53 0.06 7.50 0.70 -0.73 115.11 122.00 1grx h GLN 50 Ca 0.10 0.05 -0.01 0.00 0.50 0.00 0.00 58.65 59.29 1grx h GLN 50 Cb 0.62 0.17 -0.03 0.00 0.05 0.00 0.00 27.48 28.30 1grx h GLN 50 CO 0.04 -0.50 0.30 -0.22 -1.50 0.00 0.00 178.83 176.95 1grx h LYS 51 N -0.78 0.74 -0.46 1.46 3.64 -0.42 -0.23 116.57 120.52 1grx h LYS 51 Ca -0.06 -0.08 0.13 0.00 -1.27 0.00 0.00 60.65 59.37 1grx h LYS 51 Cb 0.65 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 32.30 1grx h LYS 51 CO 0.01 0.57 0.34 0.00 -2.27 0.00 0.00 179.45 178.10 1grx h ALA 52 N 1.13 2.40 0.00 5.00 0.00 -0.65 -3.46 119.26 123.67 1grx h ALA 52 Ca 0.19 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.08 1grx h ALA 52 Cb 0.04 0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.87 1grx h ALA 52 CO -0.03 -0.58 0.00 0.41 0.00 0.00 0.00 179.25 179.05 1grx n GLY 53 N -1.61 0.71 3.52 0.00 0.00 -0.10 -4.82 105.19 102.89 1grx n GLY 53 Ca 0.08 -0.51 -0.10 0.00 0.00 0.00 0.00 46.02 45.49 1grx n GLY 53 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1grx s LYS 54 N -0.95 0.80 -0.81 1.61 -2.85 -0.39 -5.03 119.74 112.12 1grx s LYS 54 Ca 0.00 -0.17 -0.18 0.00 -1.00 0.00 0.00 55.97 54.62 1grx s LYS 54 Cb 0.00 0.37 -0.13 0.00 -2.06 0.00 0.00 37.83 36.01 1grx s LYS 54 CO 0.00 -0.32 1.96 -0.35 0.10 0.00 0.00 175.35 176.74 1grx n PRO 55 N 0.05 1.64 -2.42 1.78 -0.04 -1.26 -4.39 135.00 130.35 1grx n PRO 55 Ca -0.10 -1.75 -0.42 0.00 -0.04 0.00 0.00 63.50 61.19 1grx n PRO 55 Cb 0.61 -2.80 -0.03 0.00 -0.04 0.00 0.00 33.50 31.24 1grx n PRO 55 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1grx s VAL 56 N 4.59 4.10 0.00 0.52 0.11 -1.26 -4.87 120.40 123.59 1grx s VAL 56 Ca 0.52 1.48 0.00 0.00 -2.93 0.00 0.00 61.98 61.05 1grx s VAL 56 Cb 0.13 -3.95 0.00 0.00 -1.53 0.00 0.00 36.38 31.03 1grx s VAL 56 CO 0.08 0.07 0.00 1.21 -3.33 0.00 0.00 175.10 173.13 1grx n GLU 57 N 4.44 4.96 -3.00 1.54 4.07 -1.26 -4.43 120.64 126.96 1grx n GLU 57 Ca 0.10 0.00 -0.33 0.00 -0.06 0.00 0.00 57.16 56.87 1grx n GLU 57 Cb 0.46 -0.37 -0.07 0.00 -0.06 0.00 0.00 31.44 31.41 1grx n GLU 57 CO 0.00 0.00 0.00 0.95 -0.06 0.00 0.00 177.13 178.02 1grx s THR 58 N -0.73 4.55 0.23 6.31 -4.23 -1.26 -5.09 115.64 115.41 1grx s THR 58 Ca 0.00 1.19 0.07 0.00 -1.18 0.00 0.00 61.69 61.77 1grx s THR 58 Cb 0.00 -3.61 -0.05 0.00 1.34 0.00 0.00 72.50 70.18 1grx s THR 58 CO 0.00 -0.24 -0.11 0.68 -0.54 0.00 0.00 174.62 174.41 1grx s VAL 59 N -2.06 1.65 1.06 2.29 -7.23 -1.26 -4.65 120.40 110.20 1grx s VAL 59 Ca 0.57 -2.17 -0.14 0.00 -1.81 0.00 0.00 61.98 58.43 1grx s VAL 59 Cb -0.10 -2.18 0.22 0.00 0.56 0.00 0.00 36.38 34.88 1grx s VAL 59 CO 0.16 -0.49 1.09 -2.16 -0.31 0.00 0.00 175.10 173.39 1grx s PRO 60 N -3.69 -0.05 -0.06 4.82 0.04 -1.26 -4.67 135.00 130.14 1grx s PRO 60 Ca 0.25 0.38 -0.03 0.00 0.04 0.00 0.00 61.00 61.65 1grx s PRO 60 Cb 0.01 -1.69 -0.04 0.00 0.04 0.00 0.00 34.50 32.82 1grx s PRO 60 CO 0.08 -3.02 0.07 -0.65 0.04 0.00 0.00 177.00 173.52 1grx s GLN 61 N -5.03 3.15 -0.07 4.56 1.11 -1.17 -4.24 119.66 117.96 1grx s GLN 61 Ca 0.67 -0.37 0.02 0.00 0.01 0.00 0.00 55.36 55.69 1grx s GLN 61 Cb -0.17 -2.93 0.01 0.00 -1.01 0.00 0.00 33.01 28.91 1grx s GLN 61 CO 0.58 0.70 -0.13 0.42 0.01 0.00 0.00 175.29 176.86 1grx s ILE 62 N -1.06 1.21 0.01 1.08 1.01 -1.19 -0.58 121.20 121.68 1grx s ILE 62 Ca 0.18 -0.52 -0.05 0.00 0.00 0.00 0.00 60.65 60.26 1grx s ILE 62 Cb -0.12 -1.10 -0.05 0.00 0.01 0.00 0.00 42.46 41.20 1grx s ILE 62 CO 0.08 0.37 0.24 -0.36 0.00 0.00 0.00 174.94 175.28 1grx s PHE 63 N 0.68 3.57 -0.06 3.97 0.40 0.01 -2.10 117.98 124.44 1grx s PHE 63 Ca -0.14 0.51 0.06 0.00 -0.60 0.00 0.00 56.93 56.75 1grx s PHE 63 Cb -0.16 -1.94 -0.01 0.00 0.51 0.00 0.00 43.02 41.42 1grx s PHE 63 CO 0.04 0.62 -0.24 0.08 0.70 0.00 0.00 175.22 176.41 1grx s VAL 64 N -1.32 2.00 -1.32 -0.44 1.01 -0.25 -0.49 120.40 119.61 1grx s VAL 64 Ca 0.28 -1.03 -0.19 0.00 0.00 0.00 0.00 61.98 61.04 1grx s VAL 64 Cb -0.13 -1.70 0.02 0.00 0.00 0.00 0.00 36.38 34.57 1grx s VAL 64 CO 0.17 0.56 0.49 0.47 0.00 0.00 0.00 175.10 176.78 1grx n ASP 65 N 3.06 -2.48 0.00 3.32 9.92 0.37 -0.53 116.55 130.21 1grx n ASP 65 Ca -0.18 -1.21 0.00 0.00 -0.53 0.00 0.00 54.79 52.87 1grx n ASP 65 Cb 0.52 -2.12 0.00 0.00 -0.64 0.00 0.00 41.12 38.89 1grx n ASP 65 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1grx n GLN 66 N -4.71 -1.96 -3.98 -1.24 6.02 -1.26 -4.94 117.38 105.31 1grx n GLN 66 Ca -0.19 0.45 -0.35 0.00 -0.01 0.00 0.00 57.00 56.89 1grx n GLN 66 Cb 0.62 -4.78 -0.12 0.00 1.02 0.00 0.00 30.24 26.98 1grx n GLN 66 CO 0.00 0.00 0.00 -1.14 -1.01 0.00 0.00 177.06 174.91 1grx s GLN 67 N -1.81 3.73 0.11 -1.09 0.74 0.31 -5.06 119.66 116.59 1grx s GLN 67 Ca 0.00 -0.46 -0.31 0.00 0.05 0.00 0.00 55.36 54.64 1grx s GLN 67 Cb 0.00 -3.19 -0.10 0.00 1.10 0.00 0.00 33.01 30.82 1grx s GLN 67 CO 0.00 0.03 1.76 -1.58 -0.55 0.00 0.00 175.29 174.95 1grx s HIS 68 N 0.99 2.31 -0.19 1.67 5.65 -1.26 -1.09 115.29 123.37 1grx s HIS 68 Ca 0.03 0.13 -0.15 0.00 0.25 0.00 0.00 55.06 55.32 1grx s HIS 68 Cb -0.14 -4.10 -0.10 0.00 -1.18 0.00 0.00 32.58 27.06 1grx s HIS 68 CO 0.02 -4.46 -0.12 -0.89 -0.65 0.00 0.00 174.74 168.64 1grx n ILE 69 N 4.66 1.48 0.00 0.89 2.08 -0.89 -4.93 119.36 122.65 1grx n ILE 69 Ca 0.17 0.03 0.00 0.00 0.56 0.00 0.00 62.75 63.51 1grx n ILE 69 Cb 0.39 -2.20 0.00 0.00 -0.75 0.00 0.00 39.64 37.08 1grx n ILE 69 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1grx n GLY 70 N 1.48 0.37 0.00 7.39 0.00 -1.25 -4.82 105.19 108.35 1grx n GLY 70 Ca -0.23 -1.71 0.00 0.00 0.00 0.00 0.00 46.02 44.08 1grx n GLY 70 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1grx n GLY 71 N 0.00 0.99 0.41 -0.02 0.00 -1.26 -3.14 105.19 102.17 1grx n GLY 71 Ca 0.00 -1.94 -0.13 0.00 0.00 0.00 0.00 46.02 43.95 1grx n GLY 71 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 1grx h TYR 72 N -0.15 -1.48 -0.35 1.61 3.20 -1.84 0.10 116.97 118.06 1grx h TYR 72 Ca 0.00 0.06 -0.08 0.00 3.14 0.00 0.00 58.73 61.85 1grx h TYR 72 Cb 0.00 0.68 -0.02 0.00 1.54 0.00 0.00 36.73 38.93 1grx h TYR 72 CO 0.00 -0.46 -0.13 1.79 -1.64 0.00 0.00 178.16 177.72 1grx h THR 73 N -0.43 1.25 -0.50 1.81 1.35 -1.95 0.24 112.91 114.68 1grx h THR 73 Ca 0.05 -1.12 0.05 0.00 -0.55 0.00 0.00 66.41 64.84 1grx h THR 73 Cb 0.56 1.12 -0.05 0.00 -1.73 0.00 0.00 68.15 68.06 1grx h THR 73 CO -0.46 0.37 0.23 0.44 -0.25 0.00 0.00 175.52 175.85 1grx h ASP 74 N 0.57 0.30 -0.49 5.36 3.32 -1.84 0.10 116.42 123.75 1grx h ASP 74 Ca 0.10 0.04 -0.10 0.00 0.02 0.00 0.00 57.03 57.08 1grx h ASP 74 Cb 0.56 -0.01 -0.02 0.00 0.22 0.00 0.00 39.33 40.08 1grx h ASP 74 CO 0.04 0.21 -0.09 0.15 -1.72 0.00 0.00 179.24 177.82 1grx h PHE 75 N 0.45 1.04 0.12 4.55 3.57 0.54 0.21 116.94 127.43 1grx h PHE 75 Ca 0.23 -0.22 0.02 0.00 3.53 0.00 0.00 57.97 61.53 1grx h PHE 75 Cb 0.17 -0.26 -0.03 0.00 2.79 0.00 0.00 35.95 38.62 1grx h PHE 75 CO -0.12 1.00 -0.26 0.00 -2.23 0.00 0.00 178.31 176.70 1grx h ALA 76 N 0.90 -0.44 -0.71 2.41 0.00 -0.82 -1.58 119.26 119.02 1grx h ALA 76 Ca 0.13 -0.04 0.12 0.00 0.00 0.00 0.00 54.91 55.12 1grx h ALA 76 Cb 0.65 0.41 -0.08 0.00 0.00 0.00 0.00 17.79 18.76 1grx h ALA 76 CO 0.04 -0.79 0.30 0.00 0.00 0.00 0.00 179.25 178.80 1grx h ALA 77 N 0.27 0.98 -0.04 0.00 0.00 -0.41 0.43 119.26 120.49 1grx h ALA 77 Ca 0.03 0.09 -0.01 0.00 0.00 0.00 0.00 54.91 55.02 1grx h ALA 77 Cb 0.49 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 18.33 1grx h ALA 77 CO -0.14 -0.17 -0.03 2.35 0.00 0.00 0.00 179.25 181.26 1grx h TRP 78 N 0.47 0.11 -0.68 0.00 7.01 -0.38 -0.06 115.95 122.42 1grx h TRP 78 Ca 0.38 -0.03 0.12 0.00 2.11 0.00 0.00 58.89 61.47 1grx h TRP 78 Cb 0.52 -0.02 -0.04 0.00 -2.10 0.00 0.00 29.16 27.51 1grx h TRP 78 CO -0.15 0.51 0.46 0.28 -2.79 0.00 0.00 178.44 176.74 1grx h VAL 79 N -0.32 0.86 0.00 2.65 2.07 -0.89 -0.07 116.25 120.55 1grx h VAL 79 Ca 0.01 -0.15 0.00 0.00 0.82 0.00 0.00 66.70 67.38 1grx h VAL 79 Cb 0.48 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 30.63 1grx h VAL 79 CO 0.01 0.08 0.00 0.29 0.02 0.00 0.00 177.57 177.97 1grx n LYS 80 N -4.48 0.00 0.17 1.57 4.01 0.11 -0.32 118.16 119.22 1grx n LYS 80 Ca 0.12 0.31 0.18 0.00 -0.51 0.00 0.00 58.31 58.41 1grx n LYS 80 Cb 0.43 -1.26 0.80 0.00 -0.51 0.00 0.00 35.03 34.49 1grx n LYS 80 CO 0.00 0.00 0.00 1.05 -1.11 0.00 0.00 177.40 177.34 1grx h GLU 81 N 0.00 0.00 0.00 1.97 4.11 -0.61 0.44 114.58 120.49 1grx h GLU 81 Ca 0.00 0.00 -0.13 0.00 0.07 0.00 0.00 59.36 59.30 1grx h GLU 81 Cb 0.00 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.23 1grx h GLU 81 CO 0.00 0.00 -0.75 -0.91 0.07 0.00 0.00 179.01 177.42 1grx h ASN 82 N 0.00 0.00 0.00 3.06 2.35 -1.11 -3.43 115.58 116.44 1grx h ASN 82 Ca 0.12 -0.60 0.00 0.00 -0.55 0.00 0.00 56.30 55.27 1grx h ASN 82 Cb 0.68 0.00 0.00 0.00 0.05 0.00 0.00 38.32 39.05 1grx h ASN 82 CO -0.00 1.24 0.00 0.18 -1.65 0.00 0.00 177.43 177.19 1grx n LEU 83 N -4.52 0.00 0.26 1.61 4.77 0.56 -4.79 117.00 114.89 1grx n LEU 83 Ca -0.22 0.00 0.17 0.00 -0.03 0.00 0.00 56.01 55.93 1grx n LEU 83 Cb 0.55 -0.26 0.73 0.00 -2.33 0.00 0.00 43.42 42.11 1grx n LEU 83 CO 0.22 -0.45 1.00 -0.78 -1.33 0.00 0.00 177.39 176.05 1grx h ASP 84 N 0.00 0.00 0.00 -1.43 1.82 -0.56 -3.48 116.42 112.77 1grx h ASP 84 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1grx h ASP 84 Cb 0.00 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.01 1grx h ASP 84 CO 0.00 0.00 0.00 0.00 -1.61 0.00 0.00 179.24 177.63