#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gdx n GLY 2 N 0.00 -0.55 3.53 -5.12 0.00 -1.26 -4.98 105.19 96.82 2gdx n GLY 2 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 2gdx n GLY 2 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2gdx s VAL 3 N -0.41 4.48 -0.00 1.61 0.11 -1.26 -4.70 120.40 120.22 2gdx s VAL 3 Ca 0.00 -2.20 -0.00 0.00 -2.93 0.00 0.00 61.98 56.85 2gdx s VAL 3 Cb 0.00 -5.09 -0.00 0.00 -1.53 0.00 0.00 36.38 29.76 2gdx s VAL 3 CO 0.00 -1.87 -0.00 0.35 -3.33 0.00 0.00 175.10 170.25 2gdx n THR 4 N 5.70 0.02 -2.70 5.04 -2.24 -1.26 -5.00 114.28 113.84 2gdx n THR 4 Ca 0.44 0.50 -0.04 0.00 -2.27 0.00 0.00 64.05 62.68 2gdx n THR 4 Cb 0.45 -1.51 0.04 0.00 -2.10 0.00 0.00 70.33 67.20 2gdx n THR 4 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 2gdx n GLU 5 N -2.38 0.28 -3.54 -0.78 1.02 -1.26 -4.95 120.64 109.04 2gdx n GLU 5 Ca -0.00 -1.17 -0.38 0.00 -0.02 0.00 0.00 57.16 55.59 2gdx n GLU 5 Cb 0.01 -0.50 -0.10 0.00 -0.02 0.00 0.00 31.44 30.83 2gdx n GLU 5 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 2gdx s ALA 6 N 0.75 3.57 -1.15 0.62 0.00 -1.21 -4.98 121.76 119.36 2gdx s ALA 6 Ca 0.26 -0.89 -0.18 0.00 0.00 0.00 0.00 51.96 51.16 2gdx s ALA 6 Cb 0.13 -2.50 -0.05 0.00 0.00 0.00 0.00 23.12 20.70 2gdx s ALA 6 CO -0.10 -0.42 2.08 0.94 0.00 0.00 0.00 175.76 178.25 2gdx n GLN 7 N 4.78 2.24 0.00 0.00 0.00 -1.26 -4.01 117.38 119.13 2gdx n GLN 7 Ca -0.12 -2.28 0.00 0.00 -0.00 0.00 0.00 57.00 54.59 2gdx n GLN 7 Cb 0.52 -3.14 0.00 0.00 0.00 0.00 0.00 30.24 27.62 2gdx n GLN 7 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.06 178.04 2gdx n TYR 8 N 6.93 0.00 -1.08 3.69 9.36 -1.26 -5.12 117.16 129.68 2gdx n TYR 8 Ca 0.51 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.73 2gdx n TYR 8 Cb 0.40 0.28 0.00 0.00 -0.63 0.00 0.00 39.34 39.39 2gdx n TYR 8 CO 0.00 0.00 0.00 0.28 0.22 0.00 0.00 176.86 177.36 2gdx n VAL 9 N -2.41 0.00 -2.87 2.97 0.31 -1.26 -4.71 118.33 110.36 2gdx n VAL 9 Ca 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 64.34 64.37 2gdx n VAL 9 Cb 0.13 0.00 0.01 0.00 -0.91 0.00 0.00 33.84 33.06 2gdx n VAL 9 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2gdx s ALA 10 N -1.47 -4.67 -0.48 3.52 0.00 -1.26 -2.95 121.76 114.45 2gdx s ALA 10 Ca 0.00 1.46 -0.03 0.00 0.00 0.00 0.00 51.96 53.39 2gdx s ALA 10 Cb 0.00 -3.00 0.17 0.00 0.00 0.00 0.00 23.12 20.28 2gdx s ALA 10 CO 0.00 -2.39 2.43 -0.35 0.00 0.00 0.00 175.76 175.45 2gdx n PRO 11 N 4.16 2.31 -2.86 0.00 -0.04 -1.26 -2.37 135.00 134.93 2gdx n PRO 11 Ca 0.07 -2.36 -0.43 0.00 -0.04 0.00 0.00 63.50 60.74 2gdx n PRO 11 Cb 0.62 -2.03 -0.04 0.00 -0.04 0.00 0.00 33.50 32.00 2gdx n PRO 11 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 2gdx s THR 12 N -2.81 4.44 -1.38 0.52 2.01 -1.26 -4.53 115.64 112.62 2gdx s THR 12 Ca 0.51 0.30 -0.17 0.00 0.31 0.00 0.00 61.69 62.64 2gdx s THR 12 Cb 0.36 -4.50 0.02 0.00 0.01 0.00 0.00 72.50 68.39 2gdx s THR 12 CO -0.17 -1.05 0.35 -3.20 -0.69 0.00 0.00 174.62 169.86 2gdx n ASN 13 N 7.32 -1.58 0.00 3.53 5.15 -1.26 -2.35 115.26 126.07 2gdx n ASN 13 Ca 0.02 -1.28 0.00 0.00 -0.60 0.00 0.00 54.58 52.72 2gdx n ASN 13 Cb 0.47 -1.68 0.00 0.00 -0.53 0.00 0.00 39.78 38.04 2gdx n ASN 13 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 2gdx n ALA 14 N -4.82 0.00 0.45 5.20 0.00 -1.26 -4.48 120.51 115.60 2gdx n ALA 14 Ca -0.22 0.00 -0.18 0.00 0.00 0.00 0.00 53.44 53.04 2gdx n ALA 14 Cb 0.63 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 20.00 2gdx n ALA 14 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.50 177.78 2gdx h VAL 15 N 0.00 0.00 -0.09 0.00 2.07 -1.95 0.93 116.25 117.21 2gdx h VAL 15 Ca 0.00 -0.11 -0.02 0.00 0.82 0.00 0.00 66.70 67.39 2gdx h VAL 15 Cb 0.00 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 29.76 2gdx h VAL 15 CO 0.00 0.00 -0.05 -0.33 0.02 0.00 0.00 177.57 177.21 2gdx h GLU 16 N -1.26 0.13 -0.62 1.57 3.07 -1.69 -1.15 114.58 114.63 2gdx h GLU 16 Ca -0.12 -0.02 -0.09 0.00 -0.50 0.00 0.00 59.36 58.63 2gdx h GLU 16 Cb 0.88 -0.02 -0.02 0.00 -0.84 0.00 0.00 28.75 28.74 2gdx h GLU 16 CO 0.19 0.20 0.02 0.77 -1.40 0.00 0.00 179.01 178.79 2gdx h SER 17 N 0.13 1.06 -0.39 1.42 0.02 -1.27 -0.58 113.55 113.95 2gdx h SER 17 Ca 0.03 -0.30 -0.11 0.00 -0.84 0.00 0.00 61.79 60.57 2gdx h SER 17 Cb 0.19 -0.28 -0.01 0.00 0.14 0.00 0.00 62.40 62.43 2gdx h SER 17 CO 0.01 1.10 -0.20 0.50 -1.14 0.00 0.00 176.83 177.10 2gdx h LYS 18 N 0.99 0.82 -0.56 3.45 1.63 0.13 -2.08 116.57 120.96 2gdx h LYS 18 Ca 0.18 -0.37 -0.01 0.00 -0.85 0.00 0.00 60.65 59.60 2gdx h LYS 18 Cb 0.54 -0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 32.13 2gdx h LYS 18 CO 0.03 1.00 0.29 -0.07 -3.45 0.00 0.00 179.45 177.25 2gdx h LEU 19 N 0.63 0.71 0.24 5.20 3.38 -1.15 -2.11 115.31 122.22 2gdx h LEU 19 Ca 0.09 -0.11 0.01 0.00 0.09 0.00 0.00 57.88 57.95 2gdx h LEU 19 Cb 0.76 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 2gdx h LEU 19 CO 0.06 0.61 -0.28 0.00 0.09 0.00 0.00 178.44 178.92 2gdx h ALA 20 N 1.12 -0.56 -0.23 1.53 0.00 -0.91 0.10 119.26 120.31 2gdx h ALA 20 Ca 0.19 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.00 2gdx h ALA 20 Cb 0.07 0.41 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 2gdx h ALA 20 CO -0.03 -0.85 0.06 1.05 0.00 0.00 0.00 179.25 179.48 2gdx h GLU 21 N -0.57 0.37 -0.10 0.00 4.11 -1.32 -0.37 114.58 116.71 2gdx h GLU 21 Ca -0.00 -0.09 -0.03 0.00 0.07 0.00 0.00 59.36 59.31 2gdx h GLU 21 Cb 0.54 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 29.73 2gdx h GLU 21 CO -0.08 0.48 -0.04 0.82 0.07 0.00 0.00 179.01 180.26 2gdx h ILE 22 N 0.20 1.31 0.00 -1.06 5.03 -1.34 -2.94 117.51 118.71 2gdx h ILE 22 Ca 0.07 -1.03 0.00 0.00 -0.12 0.00 0.00 64.86 63.79 2gdx h ILE 22 Cb 0.28 1.78 0.00 0.00 -3.03 0.00 0.00 36.82 35.85 2gdx h ILE 22 CO 0.00 0.29 0.00 0.79 -0.68 0.00 0.00 178.15 178.55 2gdx n TRP 23 N -4.74 0.79 -0.01 1.37 7.02 0.02 -2.60 117.44 119.29 2gdx n TRP 23 Ca -0.06 0.25 -0.13 0.00 -1.02 0.00 0.00 57.50 56.54 2gdx n TRP 23 Cb 0.26 -0.91 -0.10 0.00 -2.42 0.00 0.00 31.31 28.14 2gdx n TRP 23 CO 0.00 0.00 0.00 0.93 -2.02 0.00 0.00 177.69 176.60 2gdx h GLU 24 N 0.00 -0.01 0.00 -0.99 4.39 -0.89 -2.47 114.58 114.62 2gdx h GLU 24 Ca 0.00 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.63 2gdx h GLU 24 Cb 0.59 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.24 2gdx h GLU 24 CO 0.00 0.44 -0.34 0.07 -1.16 0.00 0.00 179.01 178.02 2gdx h ARG 25 N -0.46 0.00 -0.44 2.33 0.11 -1.38 0.43 114.38 114.97 2gdx h ARG 25 Ca -0.00 0.00 -0.29 0.00 0.10 0.00 0.00 59.98 59.79 2gdx h ARG 25 Cb 0.45 0.00 -0.19 0.00 1.11 0.00 0.00 29.97 31.34 2gdx h ARG 25 CO 0.00 0.34 -0.31 0.28 0.10 0.00 0.00 179.97 180.39 2gdx n VAL 26 N -3.34 2.56 0.00 0.08 0.31 -1.07 -4.86 118.33 112.02 2gdx n VAL 26 Ca 0.01 -3.31 0.00 0.00 -0.01 0.00 0.00 64.34 61.03 2gdx n VAL 26 Cb 0.56 -0.61 0.00 0.00 -0.91 0.00 0.00 33.84 32.89 2gdx n VAL 26 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 2gdx n LEU 27 N -0.99 0.00 0.06 7.52 7.94 -1.00 -4.94 117.00 125.58 2gdx n LEU 27 Ca 0.36 0.00 -0.03 0.00 -1.11 0.00 0.00 56.01 55.22 2gdx n LEU 27 Cb 0.91 0.13 -0.02 0.00 0.53 0.00 0.00 43.42 44.97 2gdx n LEU 27 CO 0.25 -0.13 0.11 1.23 -1.11 0.00 0.00 177.39 177.74 2gdx h GLY 28 N 0.00 -0.22 -4.20 -3.96 0.00 -1.31 -3.47 103.07 89.91 2gdx h GLY 28 Ca 0.00 0.08 -0.33 0.00 0.00 0.00 0.00 47.33 47.08 2gdx h GLY 28 CO 0.00 -0.08 -0.45 -0.62 0.00 0.00 0.00 176.54 175.38 2gdx n VAL 29 N -4.19 -0.99 -1.29 4.60 0.31 0.15 -4.79 118.33 112.13 2gdx n VAL 29 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.30 2gdx n VAL 29 Cb 0.08 -2.25 0.00 0.00 -0.91 0.00 0.00 33.84 30.77 2gdx n VAL 29 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 2gdx n SER 30 N -2.07 0.00 -1.81 4.52 7.64 -1.26 -5.02 113.62 115.61 2gdx n SER 30 Ca -0.13 -1.13 -0.03 0.00 1.01 0.00 0.00 58.87 58.60 2gdx n SER 30 Cb 0.61 -0.03 0.01 0.00 -1.01 0.00 0.00 64.21 63.79 2gdx n SER 30 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2gdx n GLY 31 N 0.00 0.50 3.57 0.23 0.00 -1.26 -3.66 105.19 104.56 2gdx n GLY 31 Ca 0.00 -0.12 -0.43 0.00 0.00 0.00 0.00 46.02 45.47 2gdx n GLY 31 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2gdx s ILE 32 N -3.07 4.15 0.63 -0.61 -4.36 -1.26 -3.33 121.20 113.35 2gdx s ILE 32 Ca 0.08 -1.81 -0.15 0.00 -0.26 0.00 0.00 60.65 58.51 2gdx s ILE 32 Cb -0.01 -5.17 -0.02 0.00 1.25 0.00 0.00 42.46 38.51 2gdx s ILE 32 CO 0.13 -1.99 1.07 -0.83 0.24 0.00 0.00 174.94 173.56 2gdx s GLY 33 N 4.25 2.05 -1.01 6.27 0.00 -1.26 -4.70 107.32 112.91 2gdx s GLY 33 Ca 0.52 0.37 -0.08 0.00 0.00 0.00 0.00 44.72 45.53 2gdx s GLY 33 CO 0.05 0.69 3.22 1.39 0.00 0.00 0.00 173.10 178.45 2gdx n ILE 34 N -2.32 3.82 -0.01 0.90 2.08 -1.15 -3.32 119.36 119.36 2gdx n ILE 34 Ca 0.09 -2.17 -0.02 0.00 0.56 0.00 0.00 62.75 61.20 2gdx n ILE 34 Cb 0.53 -2.38 -0.01 0.00 -0.75 0.00 0.00 39.64 37.03 2gdx n ILE 34 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 2gdx n LEU 35 N 3.16 2.42 -3.66 1.39 -0.00 -1.26 -4.89 117.00 114.15 2gdx n LEU 35 Ca 0.65 -0.00 -0.08 0.00 -0.00 0.00 0.00 56.01 56.58 2gdx n LEU 35 Cb 0.49 -0.09 -0.08 0.00 -0.00 0.00 0.00 43.42 43.74 2gdx n LEU 35 CO 0.58 0.45 0.21 -0.62 -0.00 0.00 0.00 177.39 178.01 2gdx s ASP 36 N -4.47 -0.77 -0.22 1.45 2.15 -1.21 -5.01 116.67 108.59 2gdx s ASP 36 Ca -0.04 1.28 -0.29 0.00 0.43 0.00 0.00 52.55 53.92 2gdx s ASP 36 Cb 0.01 1.29 0.16 0.00 -0.30 0.00 0.00 42.92 44.07 2gdx s ASP 36 CO 0.06 -0.22 1.16 0.21 -0.17 0.00 0.00 175.17 176.21 2gdx s ASN 37 N 1.79 -0.23 0.00 -0.34 2.47 -1.26 -4.30 114.94 113.07 2gdx s ASN 37 Ca -0.09 0.26 0.00 0.00 0.42 0.00 0.00 52.86 53.45 2gdx s ASN 37 Cb -0.07 0.21 0.00 0.00 -1.45 0.00 0.00 41.25 39.93 2gdx s ASN 37 CO -0.17 -0.20 0.88 2.22 -3.72 0.00 0.00 177.10 176.12 2gdx n PHE 38 N 0.73 0.00 0.01 0.43 1.16 -1.26 -3.67 117.46 114.86 2gdx n PHE 38 Ca -0.06 -0.42 -0.00 0.00 -1.87 0.00 0.00 57.45 55.09 2gdx n PHE 38 Cb 0.58 -0.23 -0.00 0.00 -1.61 0.00 0.00 39.48 38.22 2gdx n PHE 38 CO 0.00 0.00 0.00 0.34 -1.87 0.00 0.00 176.76 175.23 2gdx n PHE 39 N 0.50 0.00 1.68 2.97 7.35 -1.26 -3.70 117.46 125.00 2gdx n PHE 39 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2gdx n PHE 39 Cb 0.44 -0.02 0.00 0.00 0.35 0.00 0.00 39.48 40.25 2gdx n PHE 39 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2gdx n GLN 40 N -2.84 0.99 -0.19 -4.13 0.00 -1.25 -2.25 117.38 107.72 2gdx n GLN 40 Ca -0.01 0.00 0.08 0.00 0.00 0.00 0.00 57.00 57.07 2gdx n GLN 40 Cb 0.02 -1.15 0.18 0.00 0.00 0.00 0.00 30.24 29.29 2gdx n GLN 40 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.06 177.50 2gdx n ILE 41 N -0.34 0.75 -1.18 -0.39 -5.35 -1.24 -2.94 119.36 108.66 2gdx n ILE 41 Ca 0.00 -0.87 0.00 0.00 -0.27 0.00 0.00 62.75 61.61 2gdx n ILE 41 Cb 0.08 0.71 0.00 0.00 -1.74 0.00 0.00 39.64 38.68 2gdx n ILE 41 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 2gdx n GLY 42 N 0.92 1.06 3.82 3.28 0.00 -0.95 -4.90 105.19 108.41 2gdx n GLY 42 Ca 0.14 -0.46 -0.33 0.00 0.00 0.00 0.00 46.02 45.38 2gdx n GLY 42 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2gdx s GLY 43 N -2.55 2.35 -1.33 -0.02 0.00 -1.18 -4.67 107.32 99.93 2gdx s GLY 43 Ca 0.00 0.42 -0.13 0.00 0.00 0.00 0.00 44.72 45.01 2gdx s GLY 43 CO 0.00 0.71 1.88 1.42 0.00 0.00 0.00 173.10 177.12 2gdx n HIS 44 N -0.96 3.78 -2.49 1.90 8.25 -1.26 -4.84 115.22 119.59 2gdx n HIS 44 Ca 0.08 -2.96 -0.42 0.00 -0.26 0.00 0.00 57.72 54.16 2gdx n HIS 44 Cb 0.54 -2.30 -0.03 0.00 1.12 0.00 0.00 29.99 29.32 2gdx n HIS 44 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 2gdx s SER 45 N 2.50 7.08 -1.04 0.41 0.01 -1.26 -4.93 113.70 116.47 2gdx s SER 45 Ca 0.45 1.78 -0.20 0.00 1.31 0.00 0.00 55.95 59.29 2gdx s SER 45 Cb 0.08 -2.56 -0.08 0.00 0.21 0.00 0.00 66.02 63.67 2gdx s SER 45 CO -0.01 -0.56 2.00 -0.11 0.41 0.00 0.00 173.24 174.96 2gdx n LEU 46 N 5.16 4.81 -3.87 2.44 7.94 -1.26 -4.64 117.00 127.58 2gdx n LEU 46 Ca 0.11 -3.34 -0.11 0.00 -1.11 0.00 0.00 56.01 51.56 2gdx n LEU 46 Cb 0.47 -1.37 -0.09 0.00 0.53 0.00 0.00 43.42 42.95 2gdx n LEU 46 CO 0.55 -0.07 -0.15 -0.54 -1.11 0.00 0.00 177.39 176.07 2gdx s LYS 47 N 4.60 0.58 0.41 1.96 -0.14 -1.26 -5.05 119.74 120.85 2gdx s LYS 47 Ca 0.55 -0.53 0.09 0.00 -1.36 0.00 0.00 55.97 54.73 2gdx s LYS 47 Cb 0.12 0.24 0.88 0.00 -1.68 0.00 0.00 37.83 37.39 2gdx s LYS 47 CO 0.06 -0.15 2.01 0.00 -0.76 0.00 0.00 175.35 176.50 2gdx h ALA 48 N 3.87 1.65 -0.49 5.17 0.00 -2.00 -1.72 119.26 125.75 2gdx h ALA 48 Ca -0.31 -0.10 -0.02 0.00 0.00 0.00 0.00 54.91 54.47 2gdx h ALA 48 Cb 1.19 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.85 2gdx h ALA 48 CO 0.45 0.27 0.22 1.98 0.00 0.00 0.00 179.25 182.17 2gdx h MET 49 N 0.34 0.69 -0.12 0.00 -1.53 -1.96 -0.18 114.93 112.16 2gdx h MET 49 Ca 0.08 -0.09 -0.19 0.00 -3.44 0.00 0.00 59.70 56.07 2gdx h MET 49 Cb 0.14 -0.13 -0.00 0.00 -0.55 0.00 0.00 31.60 31.05 2gdx h MET 49 CO -0.00 0.55 -0.70 0.00 0.14 0.00 0.00 176.91 176.90 2gdx h ALA 50 N 1.55 0.54 -0.44 0.39 0.00 -1.58 -2.13 119.26 117.59 2gdx h ALA 50 Ca 0.17 -0.58 -0.08 0.00 0.00 0.00 0.00 54.91 54.42 2gdx h ALA 50 Cb 0.10 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2gdx h ALA 50 CO -0.02 0.73 -0.03 0.28 0.00 0.00 0.00 179.25 180.20 2gdx h VAL 51 N 0.38 1.27 -0.81 0.00 2.07 -1.18 -1.45 116.25 116.53 2gdx h VAL 51 Ca -0.03 -1.09 0.00 0.00 0.82 0.00 0.00 66.70 66.40 2gdx h VAL 51 Cb 1.28 1.09 -0.04 0.00 -1.52 0.00 0.00 31.29 32.10 2gdx h VAL 51 CO 0.13 0.38 0.52 0.00 0.02 0.00 0.00 177.57 178.61 2gdx h ALA 52 N 0.89 1.03 -0.49 1.67 0.00 -0.99 -1.90 119.26 119.48 2gdx h ALA 52 Ca 0.12 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.90 2gdx h ALA 52 Cb 0.54 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 2gdx h ALA 52 CO 0.03 0.46 0.05 0.00 0.00 0.00 0.00 179.25 179.79 2gdx h ALA 53 N 1.28 1.18 0.00 0.00 0.00 -1.21 -0.63 119.26 119.89 2gdx h ALA 53 Ca 0.29 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.97 2gdx h ALA 53 Cb -0.09 -0.20 0.00 0.00 0.00 0.00 0.00 17.79 17.50 2gdx h ALA 53 CO -0.06 0.54 0.00 0.94 0.00 0.00 0.00 179.25 180.67 2gdx n GLN 54 N -4.25 0.04 -0.03 0.00 7.27 -0.56 -2.39 117.38 117.46 2gdx n GLN 54 Ca 0.03 0.27 0.04 0.00 0.07 0.00 0.00 57.00 57.40 2gdx n GLN 54 Cb 0.26 -1.57 -0.13 0.00 2.41 0.00 0.00 30.24 31.21 2gdx n GLN 54 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 2gdx n VAL 55 N -1.65 0.32 -0.85 1.69 0.31 -0.60 -0.97 118.33 116.58 2gdx n VAL 55 Ca 0.03 -0.48 -0.19 0.00 -0.01 0.00 0.00 64.34 63.69 2gdx n VAL 55 Cb 0.20 -0.09 -0.07 0.00 -0.91 0.00 0.00 33.84 32.96 2gdx n VAL 55 CO 0.00 0.00 0.00 1.57 -1.32 0.00 0.00 176.83 177.08 2gdx n HIS 56 N -2.25 0.92 0.00 3.52 -0.00 -0.35 -3.60 115.22 113.45 2gdx n HIS 56 Ca -0.10 -1.78 0.00 0.00 0.46 0.00 0.00 57.72 56.30 2gdx n HIS 56 Cb 0.62 -1.65 0.00 0.00 -0.12 0.00 0.00 29.99 28.84 2gdx n HIS 56 CO 0.00 0.00 0.00 -2.13 0.46 0.00 0.00 176.34 174.67 2gdx n ARG 57 N 3.31 0.00 -2.06 1.57 3.00 -1.26 -4.90 116.66 116.32 2gdx n ARG 57 Ca 0.45 0.00 -0.01 0.00 -0.00 0.00 0.00 57.85 58.29 2gdx n ARG 57 Cb 0.42 0.00 0.06 0.00 0.00 0.00 0.00 32.46 32.93 2gdx n ARG 57 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 2gdx n GLU 58 N -1.59 0.62 -2.90 -0.14 2.13 -1.24 -5.04 120.64 112.48 2gdx n GLU 58 Ca 0.00 -0.58 -0.08 0.00 0.66 0.00 0.00 57.16 57.16 2gdx n GLU 58 Cb 0.00 0.19 0.01 0.00 0.27 0.00 0.00 31.44 31.91 2gdx n GLU 58 CO 0.00 0.00 0.00 0.66 -0.41 0.00 0.00 177.13 177.38 2gdx n TYR 59 N -0.71 -3.40 -2.20 4.31 4.01 -1.21 -4.83 117.16 113.13 2gdx n TYR 59 Ca -0.09 1.36 -0.41 0.00 -0.16 0.00 0.00 57.90 58.61 2gdx n TYR 59 Cb 0.68 -4.02 -0.01 0.00 -0.31 0.00 0.00 39.34 35.67 2gdx n TYR 59 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 2gdx n GLN 60 N -0.49 2.78 0.20 -0.72 3.00 -0.14 -4.68 117.38 117.32 2gdx n GLN 60 Ca 0.10 -2.91 0.14 0.00 -0.01 0.00 0.00 57.00 54.32 2gdx n GLN 60 Cb 0.47 -3.44 0.40 0.00 0.00 0.00 0.00 30.24 27.67 2gdx n GLN 60 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 177.06 176.82 2gdx h VAL 61 N 5.19 0.00 -1.25 5.09 3.04 -1.88 -3.23 116.25 123.22 2gdx h VAL 61 Ca 0.45 -0.66 -0.65 0.00 -1.01 0.00 0.00 66.70 64.83 2gdx h VAL 61 Cb 0.81 1.62 -0.25 0.00 -2.01 0.00 0.00 31.29 31.46 2gdx h VAL 61 CO 1.57 0.00 0.84 -0.62 -1.01 0.00 0.00 177.57 178.34 2gdx n GLU 62 N -2.80 2.57 -0.88 4.17 -0.58 -1.26 -4.94 120.64 116.92 2gdx n GLU 62 Ca 0.03 -3.06 0.00 0.00 -0.42 0.00 0.00 57.16 53.71 2gdx n GLU 62 Cb 0.41 -2.19 0.00 0.00 -0.57 0.00 0.00 31.44 29.09 2gdx n GLU 62 CO 0.00 0.00 0.00 -0.11 -0.48 0.00 0.00 177.13 176.54 2gdx n LEU 63 N -0.48 -4.04 -4.01 -4.62 7.94 -1.22 -4.72 117.00 105.85 2gdx n LEU 63 Ca 0.55 1.50 -0.40 0.00 -1.11 0.00 0.00 56.01 56.55 2gdx n LEU 63 Cb 0.51 -0.97 -0.03 0.00 0.53 0.00 0.00 43.42 43.46 2gdx n LEU 63 CO 0.62 -0.32 2.17 -0.81 -1.11 0.00 0.00 177.39 177.93 2gdx n PRO 64 N 0.02 2.27 -1.62 1.96 -0.04 -1.26 -4.93 135.00 131.40 2gdx n PRO 64 Ca 0.00 -2.47 -0.43 0.00 -0.04 0.00 0.00 63.50 60.56 2gdx n PRO 64 Cb 0.00 -3.29 -0.03 0.00 -0.04 0.00 0.00 33.50 30.14 2gdx n PRO 64 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 2gdx n LEU 65 N 8.41 3.54 0.00 1.53 7.94 -1.26 -3.72 117.00 133.44 2gdx n LEU 65 Ca 0.49 0.46 0.00 0.00 -1.11 0.00 0.00 56.01 55.86 2gdx n LEU 65 Cb 0.42 -1.53 0.00 0.00 0.53 0.00 0.00 43.42 42.84 2gdx n LEU 65 CO 0.88 -0.37 0.00 0.29 -1.11 0.00 0.00 177.39 177.08 2gdx n LYS 66 N 8.28 0.00 0.00 1.96 5.02 -1.21 -4.84 118.16 127.37 2gdx n LYS 66 Ca 0.27 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.56 2gdx n LYS 66 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.43 2gdx n LYS 66 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2gdx n VAL 67 N 0.00 0.00 -1.43 -0.18 0.31 -1.26 -1.18 118.33 114.59 2gdx n VAL 67 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2gdx n VAL 67 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2gdx n VAL 67 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 2gdx n LEU 68 N 0.00 0.00 0.08 7.52 7.94 -1.26 -4.79 117.00 126.49 2gdx n LEU 68 Ca 0.00 -0.24 0.00 0.00 -1.11 0.00 0.00 56.01 54.66 2gdx n LEU 68 Cb 0.00 0.00 0.00 0.00 0.53 0.00 0.00 43.42 43.95 2gdx n LEU 68 CO 0.00 0.22 -0.04 0.49 -1.11 0.00 0.00 177.39 176.95 2gdx n PHE 69 N 0.00 -1.32 -1.63 1.96 3.01 -0.32 -4.89 117.46 114.27 2gdx n PHE 69 Ca 0.00 0.23 -0.41 0.00 1.01 0.00 0.00 57.45 58.28 2gdx n PHE 69 Cb 0.50 0.45 -0.01 0.00 -0.01 0.00 0.00 39.48 40.42 2gdx n PHE 69 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 2gdx n ALA 70 N -3.15 6.25 -3.59 4.37 0.00 -0.83 -4.47 120.51 119.08 2gdx n ALA 70 Ca 0.00 -3.79 -0.02 0.00 0.00 0.00 0.00 53.44 49.63 2gdx n ALA 70 Cb 0.04 -3.44 -0.06 0.00 0.00 0.00 0.00 19.45 15.99 2gdx n ALA 70 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 2gdx s GLN 71 N 2.61 0.44 0.00 0.00 -1.52 -1.15 -3.35 119.66 116.69 2gdx s GLN 71 Ca 0.54 0.86 -0.01 0.00 -1.95 0.00 0.00 55.36 54.81 2gdx s GLN 71 Cb 0.15 0.25 -0.04 0.00 -0.22 0.00 0.00 33.01 33.15 2gdx s GLN 71 CO -0.08 -0.11 1.45 -2.30 -0.25 0.00 0.00 175.29 174.00 2gdx n PRO 72 N 4.27 0.73 -2.78 2.91 -0.02 -1.26 -3.81 135.00 135.04 2gdx n PRO 72 Ca -0.16 -0.14 -0.08 0.00 -2.02 0.00 0.00 63.50 61.10 2gdx n PRO 72 Cb 0.56 -1.35 0.04 0.00 -0.02 0.00 0.00 33.50 32.73 2gdx n PRO 72 CO 0.00 0.00 0.00 2.41 1.98 0.00 0.00 175.50 179.89 2gdx n THR 73 N 1.95 -0.04 0.06 3.45 -1.04 -1.26 -5.03 114.28 112.36 2gdx n THR 73 Ca 0.06 -1.52 -0.08 0.00 -2.04 0.00 0.00 64.05 60.47 2gdx n THR 73 Cb 0.35 1.23 0.06 0.00 -1.82 0.00 0.00 70.33 70.15 2gdx n THR 73 CO 0.00 0.00 0.00 0.40 -0.64 0.00 0.00 175.07 174.83 2gdx h ILE 74 N 3.38 1.38 -0.22 12.58 5.03 -1.94 -2.39 117.51 135.33 2gdx h ILE 74 Ca -0.09 -2.06 -0.00 0.00 -0.12 0.00 0.00 64.86 62.58 2gdx h ILE 74 Cb 1.04 2.05 -0.01 0.00 -3.03 0.00 0.00 36.82 36.86 2gdx h ILE 74 CO 0.27 0.62 0.13 0.07 -0.68 0.00 0.00 178.15 178.56 2gdx h LYS 75 N 0.26 0.29 0.02 2.37 5.09 -1.94 0.76 116.57 123.42 2gdx h LYS 75 Ca -0.02 -0.02 -0.16 0.00 0.09 0.00 0.00 60.65 60.54 2gdx h LYS 75 Cb 1.22 -0.06 0.01 0.00 0.10 0.00 0.00 32.23 33.50 2gdx h LYS 75 CO 0.11 0.21 -0.66 0.00 -2.09 0.00 0.00 179.45 177.02 2gdx h ALA 76 N 1.85 0.05 -0.53 0.07 0.00 -1.91 -2.88 119.26 115.91 2gdx h ALA 76 Ca 0.08 -0.60 -0.03 0.00 0.00 0.00 0.00 54.91 54.36 2gdx h ALA 76 Cb -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2gdx h ALA 76 CO -0.02 0.37 0.21 -0.07 0.00 0.00 0.00 179.25 179.74 2gdx h LEU 77 N -0.13 0.74 -1.16 0.00 4.07 -0.95 -2.33 115.31 115.54 2gdx h LEU 77 Ca -0.09 -0.17 0.00 0.00 0.08 0.00 0.00 57.88 57.70 2gdx h LEU 77 Cb 1.38 -0.19 0.00 0.00 1.08 0.00 0.00 40.66 42.93 2gdx h LEU 77 CO 0.13 0.71 0.00 0.00 -1.08 0.00 0.00 178.44 178.20 2gdx h ALA 78 N 1.06 1.00 -0.00 1.53 0.00 -0.96 -1.00 119.26 120.89 2gdx h ALA 78 Ca 0.18 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.09 2gdx h ALA 78 Cb 0.20 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.99 2gdx h ALA 78 CO -0.01 0.00 -0.21 0.00 0.00 0.00 0.00 179.25 179.02 2gdx n GLN 79 N -2.84 0.36 0.00 0.00 10.64 -0.89 -3.49 117.38 121.15 2gdx n GLN 79 Ca 0.01 -0.14 0.00 0.00 -1.83 0.00 0.00 57.00 55.04 2gdx n GLN 79 Cb 0.30 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 28.18 2gdx n GLN 79 CO 0.00 0.00 0.00 0.66 -1.83 0.00 0.00 177.06 175.89 2gdx n TYR 80 N -1.20 0.00 -1.87 2.61 4.01 -0.59 -4.66 117.16 115.45 2gdx n TYR 80 Ca 0.10 0.00 -0.37 0.00 -0.16 0.00 0.00 57.90 57.47 2gdx n TYR 80 Cb 0.31 0.00 0.01 0.00 -0.31 0.00 0.00 39.34 39.36 2gdx n TYR 80 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 2gdx n VAL 81 N -2.43 3.78 0.00 -0.72 0.31 -0.48 -4.02 118.33 114.77 2gdx n VAL 81 Ca 0.00 -4.11 0.00 0.00 -0.01 0.00 0.00 64.34 60.22 2gdx n VAL 81 Cb 0.00 -1.37 0.00 0.00 -0.91 0.00 0.00 33.84 31.56 2gdx n VAL 81 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2gdx n ALA 82 N -0.09 0.16 -0.24 3.52 0.00 -1.25 -4.90 120.51 117.71 2gdx n ALA 82 Ca 0.52 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.89 2gdx n ALA 82 Cb 0.31 0.00 0.04 0.00 0.00 0.00 0.00 19.45 19.80 2gdx n ALA 82 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 2gdx h THR 83 N 0.00 1.26 -2.51 0.00 1.35 -1.69 -3.46 112.91 107.86 2gdx h THR 83 Ca 0.00 -0.99 -0.40 0.00 -0.55 0.00 0.00 66.41 64.47 2gdx h THR 83 Cb 0.00 0.61 -0.06 0.00 -1.73 0.00 0.00 68.15 66.97 2gdx h THR 83 CO 0.00 0.38 -0.47 -1.14 -0.25 0.00 0.00 175.52 174.04 2gdx n ARG 84 N -4.25 -1.66 0.00 4.72 0.63 -1.26 -5.15 116.66 109.69 2gdx n ARG 84 Ca 0.04 1.03 0.08 0.00 -0.92 0.00 0.00 57.85 58.08 2gdx n ARG 84 Cb 0.27 -5.60 0.07 0.00 0.45 0.00 0.00 32.46 27.65 2gdx n ARG 84 CO 0.00 0.00 0.00 0.43 -2.51 0.00 0.00 177.63 175.55