#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 0.16 0.17 0.03 0.74 -1.26 -1.20 119.66 118.31 1grx s GLN 2 Ca 0.00 0.63 -0.21 0.00 0.05 0.00 0.00 55.36 55.83 1grx s GLN 2 Cb 0.00 -0.09 -0.08 0.00 1.10 0.00 0.00 33.01 33.94 1grx s GLN 2 CO 0.00 -0.23 0.70 0.99 -0.55 0.00 0.00 175.29 176.20 1grx s THR 3 N 1.89 4.56 0.05 -0.34 2.01 -0.69 -1.25 115.64 121.87 1grx s THR 3 Ca -0.03 1.37 0.08 0.00 0.31 0.00 0.00 61.69 63.42 1grx s THR 3 Cb -0.11 -3.94 -0.03 0.00 0.01 0.00 0.00 72.50 68.43 1grx s THR 3 CO -0.08 0.37 -0.23 -0.69 -0.69 0.00 0.00 174.62 173.29 1grx s VAL 4 N -1.33 1.87 -0.15 3.82 1.01 0.14 -2.35 120.40 123.40 1grx s VAL 4 Ca 0.38 -1.32 0.02 0.00 0.00 0.00 0.00 61.98 61.06 1grx s VAL 4 Cb -0.19 -1.62 0.01 0.00 0.00 0.00 0.00 36.38 34.58 1grx s VAL 4 CO 0.22 0.24 -0.21 -0.63 0.00 0.00 0.00 175.10 174.72 1grx s ILE 5 N -0.83 2.03 -0.76 2.22 1.01 -1.11 -1.28 121.20 122.47 1grx s ILE 5 Ca 0.09 -0.95 -0.07 0.00 0.00 0.00 0.00 60.65 59.72 1grx s ILE 5 Cb -0.09 -1.82 0.20 0.00 0.01 0.00 0.00 42.46 40.76 1grx s ILE 5 CO 0.02 0.54 0.64 -0.36 0.00 0.00 0.00 174.94 175.79 1grx s PHE 6 N 1.01 3.64 -0.14 3.97 0.40 0.26 0.04 117.98 127.16 1grx s PHE 6 Ca -0.02 -2.47 -0.06 0.00 -0.60 0.00 0.00 56.93 53.78 1grx s PHE 6 Cb -0.14 -3.48 0.02 0.00 0.51 0.00 0.00 43.02 39.92 1grx s PHE 6 CO -0.06 -0.89 0.11 0.41 0.70 0.00 0.00 175.22 175.48 1grx n GLY 7 N 3.50 -4.23 2.25 4.36 0.00 -0.69 -3.04 105.19 107.33 1grx n GLY 7 Ca 0.13 0.76 -0.18 0.00 0.00 0.00 0.00 46.02 46.72 1grx n GLY 7 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 1grx n ARG 8 N 0.87 -1.72 0.02 1.61 -4.01 -1.26 -4.20 116.66 107.97 1grx n ARG 8 Ca -0.19 -1.15 0.00 0.00 -1.04 0.00 0.00 57.85 55.47 1grx n ARG 8 Cb 0.29 -0.94 0.00 0.00 -3.04 0.00 0.00 32.46 28.77 1grx n ARG 8 CO 0.00 0.00 0.00 0.43 -3.04 0.00 0.00 177.63 175.02 1grx n SER 9 N -3.91 0.14 0.00 2.89 7.64 -1.26 -4.93 113.62 114.19 1grx n SER 9 Ca 0.10 0.07 0.00 0.00 1.01 0.00 0.00 58.87 60.05 1grx n SER 9 Cb 0.36 -0.01 0.00 0.00 -1.01 0.00 0.00 64.21 63.55 1grx n SER 9 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1grx n GLY 10 N 2.46 -0.20 3.76 0.23 0.00 -1.26 -5.12 105.19 105.05 1grx n GLY 10 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 3.63 0.87 -0.19 0.00 0.13 -2.01 -1.14 132.00 133.29 1grx h PRO 12 Ca -0.47 -0.15 0.05 0.00 -0.87 0.00 0.00 66.00 64.56 1grx h PRO 12 Cb 1.21 -0.15 -0.05 0.00 0.13 0.00 0.00 31.00 32.15 1grx h PRO 12 CO 0.66 0.74 -0.13 -0.92 -0.23 0.00 0.00 178.00 178.12 1grx h TYR 13 N 0.81 -0.33 0.33 1.56 5.03 -1.99 0.85 116.97 123.23 1grx h TYR 13 Ca 0.20 0.02 -0.02 0.00 2.58 0.00 0.00 58.73 61.52 1grx h TYR 13 Cb 0.18 0.18 0.00 0.00 1.55 0.00 0.00 36.73 38.64 1grx h TYR 13 CO 0.01 -0.20 -0.16 0.66 -1.32 0.00 0.00 178.16 177.15 1grx h SER 14 N -0.13 -0.37 -0.91 -2.11 4.64 -1.74 -3.02 113.55 109.89 1grx h SER 14 Ca 0.11 -0.10 0.17 0.00 -0.47 0.00 0.00 61.79 61.50 1grx h SER 14 Cb 0.30 0.10 -0.08 0.00 -0.31 0.00 0.00 62.40 62.41 1grx h SER 14 CO -0.27 -0.11 0.59 0.58 -0.87 0.00 0.00 176.83 176.74 1grx h VAL 15 N -0.63 0.77 -0.71 0.95 2.07 -0.96 -0.46 116.25 117.28 1grx h VAL 15 Ca -0.05 -0.21 0.21 0.00 0.82 0.00 0.00 66.70 67.47 1grx h VAL 15 Cb 0.45 0.09 -0.03 0.00 -1.52 0.00 0.00 31.29 30.28 1grx h VAL 15 CO 0.07 0.11 0.72 0.03 0.02 0.00 0.00 177.57 178.53 1grx h ARG 16 N 0.63 0.00 0.22 1.57 3.08 -0.69 0.18 114.38 119.37 1grx h ARG 16 Ca 0.48 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.51 1grx h ARG 16 Cb 0.87 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.93 1grx h ARG 16 CO -0.23 0.00 -0.11 0.00 -1.07 0.00 0.00 179.97 178.57 1grx h ALA 17 N 1.22 -0.30 -0.50 0.04 0.00 -1.22 0.21 119.26 118.70 1grx h ALA 17 Ca 0.34 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 55.15 1grx h ALA 17 Cb 1.78 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.65 1grx h ALA 17 CO -0.00 -0.57 0.26 -0.22 0.00 0.00 0.00 179.25 178.72 1grx h LYS 18 N -0.50 0.50 -0.25 0.00 3.11 -0.84 -1.19 116.57 117.41 1grx h LYS 18 Ca -0.03 -0.03 0.00 0.00 -2.81 0.00 0.00 60.65 57.78 1grx h LYS 18 Cb 0.37 -0.11 -0.01 0.00 -1.00 0.00 0.00 32.23 31.48 1grx h LYS 18 CO 0.05 0.33 0.16 0.22 -2.81 0.00 0.00 179.45 177.40 1grx h ASP 19 N 0.52 0.29 -0.38 4.20 3.58 -1.19 -1.35 116.42 122.10 1grx h ASP 19 Ca 0.22 -0.03 0.02 0.00 0.42 0.00 0.00 57.03 57.65 1grx h ASP 19 Cb 0.11 -0.07 -0.03 0.00 1.72 0.00 0.00 39.33 41.06 1grx h ASP 19 CO -0.14 0.24 0.21 0.25 -2.88 0.00 0.00 179.24 176.92 1grx h LEU 20 N 0.32 0.34 -0.27 2.28 7.12 -0.01 0.14 115.31 125.24 1grx h LEU 20 Ca 0.09 0.01 -0.00 0.00 0.13 0.00 0.00 57.88 58.11 1grx h LEU 20 Cb -0.01 -0.06 -0.01 0.00 -0.53 0.00 0.00 40.66 40.05 1grx h LEU 20 CO -0.02 0.25 0.16 0.00 -0.13 0.00 0.00 178.44 178.70 1grx h ALA 21 N 1.17 0.34 0.42 1.25 0.00 -1.02 0.11 119.26 121.53 1grx h ALA 21 Ca 0.15 -0.04 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 1grx h ALA 21 Cb 0.02 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1grx h ALA 21 CO -0.08 -0.16 -0.20 1.49 0.00 0.00 0.00 179.25 180.30 1grx h GLU 22 N 0.34 -0.54 -0.83 0.00 4.81 -0.67 -1.08 114.58 116.61 1grx h GLU 22 Ca 0.10 0.04 0.11 0.00 -0.13 0.00 0.00 59.36 59.47 1grx h GLU 22 Cb 0.01 0.12 -0.13 0.00 0.63 0.00 0.00 28.75 29.39 1grx h GLU 22 CO -0.02 -0.35 -0.48 -0.22 -0.73 0.00 0.00 179.01 177.21 1grx h LYS 23 N -0.57 -0.09 -0.72 1.92 3.11 -0.66 0.13 116.57 119.68 1grx h LYS 23 Ca -0.06 0.01 0.13 0.00 -2.81 0.00 0.00 60.65 57.92 1grx h LYS 23 Cb 0.43 0.02 -0.05 0.00 -1.00 0.00 0.00 32.23 31.64 1grx h LYS 23 CO 0.09 -0.06 0.48 -0.07 -2.81 0.00 0.00 179.45 177.08 1grx h LEU 24 N -0.10 0.41 0.00 5.20 3.38 -0.23 0.25 115.31 124.22 1grx h LEU 24 Ca 0.22 0.02 0.00 0.00 0.09 0.00 0.00 57.88 58.21 1grx h LEU 24 Cb 0.53 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.21 1grx h LEU 24 CO -0.85 0.23 0.00 -0.24 0.09 0.00 0.00 178.44 177.66 1grx n SER 25 N -4.48 0.00 -0.09 -0.43 2.88 0.40 0.09 113.62 111.99 1grx n SER 25 Ca 0.13 0.35 -0.18 0.00 -1.33 0.00 0.00 58.87 57.85 1grx n SER 25 Cb 0.47 -0.44 -0.11 0.00 -0.75 0.00 0.00 64.21 63.38 1grx n SER 25 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1grx h ASN 26 N 0.00 0.00 0.62 -3.46 2.35 -0.19 -3.41 115.58 111.48 1grx h ASN 26 Ca 0.00 -0.63 0.00 0.00 -0.55 0.00 0.00 56.30 55.12 1grx h ASN 26 Cb 0.32 0.00 0.00 0.00 0.05 0.00 0.00 38.32 38.69 1grx h ASN 26 CO 0.00 1.26 0.00 -0.62 -1.65 0.00 0.00 177.43 176.42 1grx n GLU 27 N -4.51 0.06 -4.01 0.81 4.71 0.15 -4.36 120.64 113.48 1grx n GLU 27 Ca -0.23 0.15 -0.08 0.00 -0.01 0.00 0.00 57.16 56.99 1grx n GLU 27 Cb 0.57 -1.50 -0.10 0.00 -1.01 0.00 0.00 31.44 29.40 1grx n GLU 27 CO 0.00 0.00 0.00 1.03 0.09 0.00 0.00 177.13 178.25 1grx s ARG 28 N -2.92 0.47 0.00 3.49 0.52 0.11 -5.02 118.95 115.61 1grx s ARG 28 Ca 0.11 -0.87 0.22 0.00 -0.52 0.00 0.00 55.73 54.67 1grx s ARG 28 Cb 0.13 0.17 -0.18 0.00 0.52 0.00 0.00 34.95 35.59 1grx s ARG 28 CO 0.35 -0.09 0.83 -0.40 0.02 0.00 0.00 175.30 176.01 1grx n ASP 29 N 0.88 0.64 0.08 0.23 5.75 -1.26 -4.15 116.55 118.71 1grx n ASP 29 Ca -0.19 -0.56 -0.23 0.00 -0.01 0.00 0.00 54.79 53.80 1grx n ASP 29 Cb 0.58 1.20 -0.15 0.00 -1.03 0.00 0.00 41.12 41.72 1grx n ASP 29 CO 0.00 0.00 0.00 -2.24 -0.11 0.00 0.00 177.20 174.85 1grx h ASP 30 N 0.00 0.61 -3.89 -1.12 2.03 -1.92 -3.42 116.42 108.71 1grx h ASP 30 Ca 0.00 -0.92 -0.49 0.00 -0.73 0.00 0.00 57.03 54.89 1grx h ASP 30 Cb 0.68 -0.20 0.02 0.00 -0.83 0.00 0.00 39.33 39.00 1grx h ASP 30 CO 0.00 1.68 0.22 0.12 -1.03 0.00 0.00 179.24 180.24 1grx s PHE 31 N -2.54 3.52 0.29 4.15 2.19 -1.26 -3.85 117.98 120.48 1grx s PHE 31 Ca -0.15 1.13 0.04 0.00 0.33 0.00 0.00 56.93 58.27 1grx s PHE 31 Cb 0.04 -2.54 -0.04 0.00 -1.31 0.00 0.00 43.02 39.18 1grx s PHE 31 CO 0.86 -0.30 0.19 -0.65 1.83 0.00 0.00 175.22 177.14 1grx s GLN 32 N -4.33 1.56 0.12 10.12 -1.52 -0.34 -4.68 119.66 120.59 1grx s GLN 32 Ca 0.53 -1.88 -0.11 0.00 -1.95 0.00 0.00 55.36 51.95 1grx s GLN 32 Cb -0.10 0.13 0.01 0.00 -0.22 0.00 0.00 33.01 32.82 1grx s GLN 32 CO 0.38 -0.50 0.27 1.52 -0.25 0.00 0.00 175.29 176.71 1grx s TYR 33 N -3.69 0.12 0.23 0.91 1.13 -1.26 -1.70 117.35 113.09 1grx s TYR 33 Ca 0.38 -0.51 0.00 0.00 -1.41 0.00 0.00 57.07 55.53 1grx s TYR 33 Cb 0.05 0.03 -0.04 0.00 -1.10 0.00 0.00 41.96 40.89 1grx s TYR 33 CO 0.19 -0.63 0.13 1.14 -2.51 0.00 0.00 175.55 173.87 1grx s GLN 34 N -3.87 1.29 0.13 -3.49 -2.07 -0.99 -4.97 119.66 105.69 1grx s GLN 34 Ca 0.07 -1.69 0.07 0.00 -1.82 0.00 0.00 55.36 52.00 1grx s GLN 34 Cb 0.04 0.11 -0.04 0.00 -1.09 0.00 0.00 33.01 32.02 1grx s GLN 34 CO -0.08 -0.37 -0.18 -0.47 -1.32 0.00 0.00 175.29 172.86 1grx s TYR 35 N -4.00 1.66 -0.13 9.60 6.14 -1.26 -2.76 117.35 126.60 1grx s TYR 35 Ca 0.39 -0.47 -0.03 0.00 0.64 0.00 0.00 57.07 57.59 1grx s TYR 35 Cb 0.07 -0.87 0.05 0.00 0.42 0.00 0.00 41.96 41.63 1grx s TYR 35 CO 0.13 0.22 0.05 0.08 0.64 0.00 0.00 175.55 176.67 1grx s VAL 36 N -1.74 0.18 -1.36 3.14 1.01 0.11 -4.85 120.40 116.89 1grx s VAL 36 Ca 0.10 -0.07 -0.17 0.00 0.00 0.00 0.00 61.98 61.84 1grx s VAL 36 Cb -0.07 -0.60 0.06 0.00 0.00 0.00 0.00 36.38 35.77 1grx s VAL 36 CO 0.05 -0.04 1.92 0.47 0.00 0.00 0.00 175.10 177.50 1grx n ASP 37 N 5.19 4.54 -0.14 3.32 9.92 -1.26 -1.71 116.55 136.42 1grx n ASP 37 Ca -0.07 -2.89 -0.05 0.00 -0.53 0.00 0.00 54.79 51.26 1grx n ASP 37 Cb 0.49 -1.72 0.04 0.00 -0.64 0.00 0.00 41.12 39.29 1grx n ASP 37 CO 0.00 0.00 0.00 0.16 0.13 0.00 0.00 177.20 177.49 1grx h ILE 38 N 5.00 0.86 0.00 0.53 -0.00 -1.89 -1.51 117.51 120.50 1grx h ILE 38 Ca 0.49 -0.11 -0.63 0.00 -0.00 0.00 0.00 64.86 64.61 1grx h ILE 38 Cb 0.79 0.51 0.01 0.00 -0.00 0.00 0.00 36.82 38.13 1grx h ILE 38 CO 1.62 0.06 2.86 0.54 -0.00 0.00 0.00 178.15 183.23 1grx n ARG 39 N -5.01 2.38 0.00 0.16 1.74 -1.26 -1.56 116.66 113.11 1grx n ARG 39 Ca 0.03 -2.10 0.00 0.00 -0.77 0.00 0.00 57.85 55.01 1grx n ARG 39 Cb 0.16 -2.96 0.00 0.00 -1.02 0.00 0.00 32.46 28.65 1grx n ARG 39 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 1grx n ALA 40 N 5.93 0.00 -0.03 7.54 0.00 -1.04 -4.98 120.51 127.93 1grx n ALA 40 Ca 0.54 0.00 -0.14 0.00 0.00 0.00 0.00 53.44 53.84 1grx n ALA 40 Cb 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.68 1grx n ALA 40 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 1grx h GLU 41 N 0.00 0.13 0.00 0.00 -0.00 -0.62 -3.48 114.58 110.61 1grx h GLU 41 Ca 0.00 -0.11 0.00 0.00 -0.00 0.00 0.00 59.36 59.25 1grx h GLU 41 Cb 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 28.75 28.77 1grx h GLU 41 CO 0.00 0.79 0.00 0.41 -0.00 0.00 0.00 179.01 180.21 1grx n GLY 42 N 0.77 0.86 3.76 1.06 0.00 -0.60 -5.10 105.19 105.94 1grx n GLY 42 Ca -0.09 -0.03 -0.40 0.00 0.00 0.00 0.00 46.02 45.50 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 0.00 4.36 0.59 -0.61 1.01 -1.10 -4.97 121.20 120.48 1grx s ILE 43 Ca 0.00 1.80 -0.02 0.00 0.00 0.00 0.00 60.65 62.42 1grx s ILE 43 Cb 0.00 -4.19 0.03 0.00 0.01 0.00 0.00 42.46 38.32 1grx s ILE 43 CO 0.00 0.49 0.85 0.42 0.00 0.00 0.00 174.94 176.70 1grx s THR 44 N -0.94 2.88 0.18 2.92 -4.23 -1.26 -4.19 115.64 111.00 1grx s THR 44 Ca 0.38 -0.42 -0.10 0.00 -1.18 0.00 0.00 61.69 60.37 1grx s THR 44 Cb -0.23 -3.13 0.08 0.00 1.34 0.00 0.00 72.50 70.55 1grx s THR 44 CO 0.27 -0.11 1.68 0.50 -0.54 0.00 0.00 174.62 176.42 1grx h LYS 45 N -0.12 1.04 -0.15 3.99 3.64 -1.98 -1.78 116.57 121.20 1grx h LYS 45 Ca -0.44 -0.27 -0.02 0.00 -1.27 0.00 0.00 60.65 58.66 1grx h LYS 45 Cb 1.29 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 32.98 1grx h LYS 45 CO 0.57 0.95 0.03 1.49 -2.27 0.00 0.00 179.45 180.22 1grx h GLU 46 N 0.95 0.24 -0.41 1.90 4.81 -1.94 0.12 114.58 120.25 1grx h GLU 46 Ca 0.19 -0.06 0.08 0.00 -0.13 0.00 0.00 59.36 59.45 1grx h GLU 46 Cb 0.41 -0.03 -0.09 0.00 0.63 0.00 0.00 28.75 29.67 1grx h GLU 46 CO 0.01 0.40 -0.31 0.22 -0.73 0.00 0.00 179.01 178.60 1grx h ASP 47 N 0.04 -1.05 -1.00 1.04 1.82 -1.95 0.68 116.42 116.01 1grx h ASP 47 Ca 0.05 0.19 0.20 0.00 -0.39 0.00 0.00 57.03 57.07 1grx h ASP 47 Cb 0.27 0.50 -0.10 0.00 0.68 0.00 0.00 39.33 40.68 1grx h ASP 47 CO 0.00 -0.31 0.61 -0.07 -1.61 0.00 0.00 179.24 177.86 1grx h LEU 48 N -0.24 0.72 -0.32 2.28 3.38 -0.78 0.16 115.31 120.52 1grx h LEU 48 Ca 0.18 0.09 -0.05 0.00 0.09 0.00 0.00 57.88 58.19 1grx h LEU 48 Cb 0.53 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 41.23 1grx h LEU 48 CO -0.54 0.25 -0.00 -0.61 0.09 0.00 0.00 178.44 177.62 1grx h GLN 49 N 0.69 0.57 0.71 1.13 4.15 0.13 0.96 115.11 123.45 1grx h GLN 49 Ca 0.57 -0.18 -0.03 0.00 0.77 0.00 0.00 58.65 59.78 1grx h GLN 49 Cb 0.98 -0.05 0.00 0.00 0.21 0.00 0.00 27.48 28.63 1grx h GLN 49 CO -0.36 0.70 -0.36 1.96 -1.93 0.00 0.00 178.83 178.84 1grx h GLN 50 N 0.37 -0.94 -0.23 1.69 1.08 0.25 -0.07 115.11 117.25 1grx h GLN 50 Ca 0.09 0.06 0.05 0.00 -1.45 0.00 0.00 58.65 57.41 1grx h GLN 50 Cb 0.45 0.21 -0.05 0.00 -0.05 0.00 0.00 27.48 28.04 1grx h GLN 50 CO 0.02 -0.63 -0.11 -0.22 -0.95 0.00 0.00 178.83 176.94 1grx h LYS 51 N -0.98 -0.07 -0.85 1.46 3.64 -0.75 0.46 116.57 119.48 1grx h LYS 51 Ca -0.09 0.00 0.07 0.00 -1.27 0.00 0.00 60.65 59.36 1grx h LYS 51 Cb 0.76 0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 32.53 1grx h LYS 51 CO 0.14 -0.05 0.52 0.00 -2.27 0.00 0.00 179.45 177.79 1grx h ALA 52 N 1.12 1.18 -4.54 5.00 0.00 -0.81 -3.47 119.26 117.74 1grx h ALA 52 Ca 0.12 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.89 1grx h ALA 52 Cb 0.26 -0.20 0.12 0.00 0.00 0.00 0.00 17.79 17.96 1grx h ALA 52 CO -0.28 0.22 -0.51 0.41 0.00 0.00 0.00 179.25 179.09 1grx n GLY 53 N -1.33 -0.43 3.49 0.00 0.00 0.15 -4.77 105.19 102.31 1grx n GLY 53 Ca 0.13 0.27 -0.10 0.00 0.00 0.00 0.00 46.02 46.31 1grx n GLY 53 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1grx s LYS 54 N -3.83 0.92 -1.45 1.61 1.02 -0.66 -5.05 119.74 112.30 1grx s LYS 54 Ca 0.27 -0.25 -0.09 0.00 0.02 0.00 0.00 55.97 55.92 1grx s LYS 54 Cb -0.04 0.43 0.04 0.00 -0.52 0.00 0.00 37.83 37.74 1grx s LYS 54 CO 0.47 -0.39 2.50 -0.35 -0.92 0.00 0.00 175.35 176.66 1grx n PRO 55 N -0.09 3.83 -2.18 -1.68 -0.04 -1.26 -4.44 135.00 129.14 1grx n PRO 55 Ca -0.12 -2.86 -0.33 0.00 -0.04 0.00 0.00 63.50 60.15 1grx n PRO 55 Cb 0.62 -2.85 0.00 0.00 -0.04 0.00 0.00 33.50 31.23 1grx n PRO 55 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1grx s VAL 56 N 1.04 3.67 0.00 0.52 -7.23 -1.26 -4.89 120.40 112.25 1grx s VAL 56 Ca 0.57 0.88 0.00 0.00 -1.81 0.00 0.00 61.98 61.62 1grx s VAL 56 Cb 0.16 -3.36 0.00 0.00 0.56 0.00 0.00 36.38 33.74 1grx s VAL 56 CO -0.07 -0.38 0.00 1.21 -0.31 0.00 0.00 175.10 175.56 1grx n GLU 57 N -1.69 0.00 -1.10 4.82 2.13 -1.26 -4.88 120.64 118.65 1grx n GLU 57 Ca 0.09 0.00 -0.13 0.00 0.66 0.00 0.00 57.16 57.78 1grx n GLU 57 Cb 0.52 -0.05 0.09 0.00 0.27 0.00 0.00 31.44 32.28 1grx n GLU 57 CO 0.00 0.00 0.00 0.25 -0.41 0.00 0.00 177.13 176.97 1grx n THR 58 N -2.24 0.00 -4.08 6.31 -2.24 -1.26 -5.12 114.28 105.65 1grx n THR 58 Ca 0.00 -0.56 -0.10 0.00 -2.27 0.00 0.00 64.05 61.12 1grx n THR 58 Cb 0.00 -1.59 -0.08 0.00 -2.10 0.00 0.00 70.33 66.56 1grx n THR 58 CO 0.00 0.00 0.00 0.68 -0.57 0.00 0.00 175.07 175.18 1grx s VAL 59 N -2.14 0.02 1.32 2.28 -7.23 -1.26 -4.75 120.40 108.64 1grx s VAL 59 Ca 0.36 -1.66 -0.21 0.00 -1.81 0.00 0.00 61.98 58.65 1grx s VAL 59 Cb -0.01 -2.25 0.33 0.00 0.56 0.00 0.00 36.38 35.00 1grx s VAL 59 CO 0.25 -0.07 1.02 -2.16 -0.31 0.00 0.00 175.10 173.83 1grx s PRO 60 N -4.07 -2.15 -0.42 4.82 0.04 -1.26 -4.59 135.00 127.37 1grx s PRO 60 Ca 0.28 0.00 -0.10 0.00 0.04 0.00 0.00 61.00 61.22 1grx s PRO 60 Cb 0.03 -1.48 0.07 0.00 0.04 0.00 0.00 34.50 33.16 1grx s PRO 60 CO 0.08 -4.34 0.28 -0.65 0.04 0.00 0.00 177.00 172.41 1grx s GLN 61 N -5.27 2.69 0.16 4.56 -1.52 -1.17 -2.91 119.66 116.21 1grx s GLN 61 Ca 0.70 -1.40 -0.26 0.00 -1.95 0.00 0.00 55.36 52.46 1grx s GLN 61 Cb -0.11 -3.84 -0.08 0.00 -0.22 0.00 0.00 33.01 28.77 1grx s GLN 61 CO 0.57 -0.94 0.79 0.42 -0.25 0.00 0.00 175.29 175.88 1grx s ILE 62 N 1.48 4.37 -0.13 1.08 1.01 0.17 -0.58 121.20 128.60 1grx s ILE 62 Ca 0.03 1.73 -0.01 0.00 0.00 0.00 0.00 60.65 62.40 1grx s ILE 62 Cb -0.23 -4.15 -0.02 0.00 0.01 0.00 0.00 42.46 38.07 1grx s ILE 62 CO 0.03 0.51 -0.10 -0.36 0.00 0.00 0.00 174.94 175.02 1grx s PHE 63 N -1.07 2.88 -0.10 3.97 0.40 -0.40 -0.92 117.98 122.72 1grx s PHE 63 Ca 0.36 -0.50 -0.03 0.00 -0.60 0.00 0.00 56.93 56.16 1grx s PHE 63 Cb -0.23 -1.87 -0.03 0.00 0.51 0.00 0.00 43.02 41.40 1grx s PHE 63 CO 0.27 -0.13 0.01 0.08 0.70 0.00 0.00 175.22 176.15 1grx s VAL 64 N 0.28 4.36 -1.42 -0.44 1.01 -0.29 -0.68 120.40 123.20 1grx s VAL 64 Ca -0.08 -0.22 0.00 0.00 0.00 0.00 0.00 61.98 61.68 1grx s VAL 64 Cb -0.15 -2.85 0.00 0.00 0.00 0.00 0.00 36.38 33.37 1grx s VAL 64 CO 0.05 0.58 0.00 -0.67 0.00 0.00 0.00 175.10 175.06 1grx n ASP 65 N 2.41 -5.25 0.00 3.32 2.03 -0.38 -0.35 116.55 118.34 1grx n ASP 65 Ca -0.18 0.33 0.00 0.00 0.52 0.00 0.00 54.79 55.46 1grx n ASP 65 Cb 0.53 -3.93 0.00 0.00 -0.72 0.00 0.00 41.12 37.01 1grx n ASP 65 CO 0.00 0.00 0.00 1.67 -1.92 0.00 0.00 177.20 176.95 1grx n GLN 66 N -1.77 -1.48 -2.46 -0.67 7.27 -1.26 -4.97 117.38 112.04 1grx n GLN 66 Ca -0.13 0.37 -0.42 0.00 0.07 0.00 0.00 57.00 56.88 1grx n GLN 66 Cb 0.55 -4.82 -0.03 0.00 2.41 0.00 0.00 30.24 28.35 1grx n GLN 66 CO 0.00 0.00 0.00 -1.14 0.07 0.00 0.00 177.06 175.99 1grx s GLN 67 N -1.71 4.38 0.11 3.69 2.00 0.53 -5.02 119.66 123.65 1grx s GLN 67 Ca 0.00 1.68 -0.31 0.00 -2.00 0.00 0.00 55.36 54.73 1grx s GLN 67 Cb 0.00 -3.50 -0.09 0.00 0.80 0.00 0.00 33.01 30.22 1grx s GLN 67 CO 0.00 -0.38 1.60 -1.58 -0.50 0.00 0.00 175.29 174.43 1grx s HIS 68 N 1.86 2.76 -0.08 1.67 5.65 -1.26 -1.14 115.29 124.74 1grx s HIS 68 Ca 0.56 0.50 0.00 0.00 0.25 0.00 0.00 55.06 56.37 1grx s HIS 68 Cb -0.26 -3.93 -0.05 0.00 -1.18 0.00 0.00 32.58 27.16 1grx s HIS 68 CO 0.24 -3.57 -0.08 -0.89 -0.65 0.00 0.00 174.74 169.79 1grx n ILE 69 N 4.34 0.46 0.00 0.89 2.08 -0.10 -4.90 119.36 122.14 1grx n ILE 69 Ca 0.15 -0.17 0.00 0.00 0.56 0.00 0.00 62.75 63.29 1grx n ILE 69 Cb 0.40 -0.88 0.00 0.00 -0.75 0.00 0.00 39.64 38.40 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 3.04 0.22 0.12 7.39 0.00 -0.44 -4.40 105.19 111.11 1grx n GLY 70 Ca -0.15 -1.91 -0.01 0.00 0.00 0.00 0.00 46.02 43.96 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 -0.66 0.16 -0.02 0.00 -1.15 -0.66 105.19 102.87 1grx n GLY 71 Ca 0.00 -1.74 -0.11 0.00 0.00 0.00 0.00 46.02 44.16 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 -0.86 -0.31 -0.42 1.61 3.20 -1.81 0.13 116.97 118.51 1grx h TYR 72 Ca -0.01 0.01 0.09 0.00 3.14 0.00 0.00 58.73 61.95 1grx h TYR 72 Cb 0.04 0.13 -0.09 0.00 1.54 0.00 0.00 36.73 38.35 1grx h TYR 72 CO 0.00 -0.18 -0.20 1.79 -1.64 0.00 0.00 178.16 177.93 1grx h THR 73 N -0.22 0.41 -0.54 1.81 1.35 -1.94 0.32 112.91 114.11 1grx h THR 73 Ca 0.03 0.00 -0.06 0.00 -0.55 0.00 0.00 66.41 65.83 1grx h THR 73 Cb 0.26 0.41 -0.02 0.00 -1.73 0.00 0.00 68.15 67.06 1grx h THR 73 CO -0.10 0.00 0.08 0.44 -0.25 0.00 0.00 175.52 175.69 1grx h ASP 74 N -0.11 0.86 -0.17 5.36 5.19 -1.77 -0.70 116.42 125.08 1grx h ASP 74 Ca 0.21 -0.26 -0.17 0.00 -0.62 0.00 0.00 57.03 56.18 1grx h ASP 74 Cb 0.43 -0.23 -0.00 0.00 0.18 0.00 0.00 39.33 39.71 1grx h ASP 74 CO -0.50 0.90 -0.51 0.15 -3.12 0.00 0.00 179.24 176.16 1grx h PHE 75 N 0.78 0.93 -0.21 4.55 3.57 -0.31 -0.86 116.94 125.39 1grx h PHE 75 Ca 0.16 -0.32 -0.01 0.00 3.53 0.00 0.00 57.97 61.34 1grx h PHE 75 Cb 0.41 -0.18 -0.01 0.00 2.79 0.00 0.00 35.95 38.96 1grx h PHE 75 CO 0.03 1.10 0.10 0.00 -2.23 0.00 0.00 178.31 177.31 1grx h ALA 76 N 0.83 0.27 0.01 2.41 0.00 0.08 0.82 119.26 123.68 1grx h ALA 76 Ca 0.02 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 54.87 1grx h ALA 76 Cb 1.09 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.74 1grx h ALA 76 CO 0.11 -0.16 -0.37 0.00 0.00 0.00 0.00 179.25 178.83 1grx h ALA 77 N 0.96 -0.56 -0.26 0.00 0.00 -1.07 -0.94 119.26 117.39 1grx h ALA 77 Ca 0.07 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 54.99 1grx h ALA 77 Cb 0.13 0.64 -0.04 0.00 0.00 0.00 0.00 17.79 18.53 1grx h ALA 77 CO -0.01 -0.89 0.03 2.35 0.00 0.00 0.00 179.25 180.73 1grx h TRP 78 N -0.53 0.04 0.26 0.00 7.01 -0.76 -0.60 115.95 121.37 1grx h TRP 78 Ca 0.05 0.02 0.01 0.00 2.11 0.00 0.00 58.89 61.08 1grx h TRP 78 Cb 0.61 0.02 -0.03 0.00 -2.10 0.00 0.00 29.16 27.66 1grx h TRP 78 CO -0.38 -0.01 -0.37 0.28 -2.79 0.00 0.00 178.44 175.17 1grx h VAL 79 N 0.11 0.24 -0.94 2.65 2.07 -0.64 -1.36 116.25 118.37 1grx h VAL 79 Ca 0.12 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.64 1grx h VAL 79 Cb 0.14 0.24 -0.05 0.00 -1.52 0.00 0.00 31.29 30.10 1grx h VAL 79 CO -0.18 0.00 0.59 0.07 0.02 0.00 0.00 177.57 178.07 1grx h LYS 80 N -0.69 1.27 0.00 1.57 2.10 -0.78 0.29 116.57 120.32 1grx h LYS 80 Ca -0.00 -0.10 0.00 0.00 -2.00 0.00 0.00 60.65 58.55 1grx h LYS 80 Cb 0.66 -0.27 0.00 0.00 -0.90 0.00 0.00 32.23 31.72 1grx h LYS 80 CO -0.13 0.87 0.00 0.39 -2.00 0.00 0.00 179.45 178.57 1grx n GLU 81 N -4.39 0.47 0.01 0.07 1.02 -0.27 -0.37 120.64 117.19 1grx n GLU 81 Ca 0.11 0.00 -0.03 0.00 -0.02 0.00 0.00 57.16 57.22 1grx n GLU 81 Cb 0.04 -1.49 -0.01 0.00 -0.02 0.00 0.00 31.44 29.96 1grx n GLU 81 CO 0.00 0.00 0.00 0.09 1.18 0.00 0.00 177.13 178.40 1grx n ASN 82 N -0.99 0.92 0.09 1.62 3.02 -0.25 -4.58 115.26 115.10 1grx n ASN 82 Ca 0.11 0.13 0.13 0.00 -0.03 0.00 0.00 54.58 54.91 1grx n ASN 82 Cb 0.05 -0.31 0.29 0.00 -0.61 0.00 0.00 39.78 39.20 1grx n ASN 82 CO 0.00 0.00 0.00 -0.07 -2.62 0.00 0.00 177.26 174.57 1grx h LEU 83 N -0.16 0.00 -5.11 3.41 3.38 -0.51 -3.34 115.31 112.98 1grx h LEU 83 Ca -0.04 -0.09 -0.33 0.00 0.09 0.00 0.00 57.88 57.51 1grx h LEU 83 Cb 0.50 0.00 -0.40 0.00 0.09 0.00 0.00 40.66 40.85 1grx h LEU 83 CO -0.03 0.05 -1.15 -0.67 0.09 0.00 0.00 178.44 176.73 1grx n ASP 84 N -2.25 1.64 0.00 -0.43 2.03 0.50 -5.02 116.55 113.02 1grx n ASP 84 Ca 0.04 -2.52 0.00 0.00 0.52 0.00 0.00 54.79 52.83 1grx n ASP 84 Cb 0.44 -0.51 0.00 0.00 -0.72 0.00 0.00 41.12 40.33 1grx n ASP 84 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28