#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2gdx s GLY 2 N 0.00 1.50 -0.01 -5.12 0.00 -1.26 -5.03 107.32 97.40 2gdx s GLY 2 Ca 0.00 -1.44 0.17 0.00 0.00 0.00 0.00 44.72 43.46 2gdx s GLY 2 CO 0.00 -1.48 0.55 3.33 0.00 0.00 0.00 173.10 175.50 2gdx n VAL 3 N -0.98 0.00 -4.43 1.40 0.24 -1.26 -4.89 118.33 108.40 2gdx n VAL 3 Ca -0.08 -0.26 -0.27 0.00 -2.04 0.00 0.00 64.34 61.70 2gdx n VAL 3 Cb 0.58 0.53 -0.17 0.00 -1.47 0.00 0.00 33.84 33.31 2gdx n VAL 3 CO 0.00 0.00 0.00 0.28 -2.14 0.00 0.00 176.83 174.97 2gdx s THR 4 N -2.93 1.32 -0.22 3.34 -1.32 -1.26 -4.93 115.64 109.64 2gdx s THR 4 Ca -0.00 -0.54 -0.04 0.00 -1.21 0.00 0.00 61.69 59.90 2gdx s THR 4 Cb 0.12 -1.22 0.01 0.00 -1.51 0.00 0.00 72.50 69.90 2gdx s THR 4 CO 0.72 0.40 0.07 -0.62 -2.21 0.00 0.00 174.62 172.98 2gdx n GLU 5 N 4.17 -3.16 -2.70 7.08 4.71 -1.26 -4.94 120.64 124.54 2gdx n GLU 5 Ca -0.19 2.55 -0.42 0.00 -0.01 0.00 0.00 57.16 59.09 2gdx n GLU 5 Cb 0.51 -4.48 -0.03 0.00 -1.01 0.00 0.00 31.44 26.44 2gdx n GLU 5 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 2gdx s ALA 6 N -1.06 3.43 -1.42 0.62 0.00 -1.20 -4.92 121.76 117.21 2gdx s ALA 6 Ca -0.08 0.34 -0.09 0.00 0.00 0.00 0.00 51.96 52.12 2gdx s ALA 6 Cb 0.01 -3.43 -0.10 0.00 0.00 0.00 0.00 23.12 19.60 2gdx s ALA 6 CO 0.64 -0.63 3.03 1.04 0.00 0.00 0.00 175.76 179.84 2gdx n GLN 7 N 5.09 3.53 0.00 0.00 1.13 -1.26 -4.35 117.38 121.51 2gdx n GLN 7 Ca 0.09 -2.09 0.00 0.00 -1.94 0.00 0.00 57.00 53.05 2gdx n GLN 7 Cb 0.49 -2.70 0.00 0.00 0.11 0.00 0.00 30.24 28.14 2gdx n GLN 7 CO 0.00 0.00 0.00 0.98 -1.44 0.00 0.00 177.06 176.60 2gdx n TYR 8 N 3.39 0.00 -3.83 1.08 9.36 -1.26 -5.05 117.16 120.85 2gdx n TYR 8 Ca 0.74 0.00 -0.28 0.00 3.32 0.00 0.00 57.90 61.68 2gdx n TYR 8 Cb 0.31 0.00 0.01 0.00 -0.63 0.00 0.00 39.34 39.03 2gdx n TYR 8 CO 0.00 0.00 0.00 1.55 0.22 0.00 0.00 176.86 178.63 2gdx n VAL 9 N 0.00 -1.80 -3.89 2.97 3.14 -1.15 -4.91 118.33 112.69 2gdx n VAL 9 Ca 0.00 -0.30 -0.34 0.00 -2.96 0.00 0.00 64.34 60.74 2gdx n VAL 9 Cb 0.00 -1.55 -0.13 0.00 -1.06 0.00 0.00 33.84 31.10 2gdx n VAL 9 CO 0.00 0.00 0.00 0.00 -6.46 0.00 0.00 176.83 170.37 2gdx s ALA 10 N -3.71 3.02 0.26 1.55 0.00 -1.26 -4.78 121.76 116.83 2gdx s ALA 10 Ca 0.25 -2.46 -0.30 0.00 0.00 0.00 0.00 51.96 49.45 2gdx s ALA 10 Cb -0.14 -2.19 -0.09 0.00 0.00 0.00 0.00 23.12 20.70 2gdx s ALA 10 CO 0.63 -1.71 1.08 -2.14 0.00 0.00 0.00 175.76 173.63 2gdx s PRO 11 N 1.05 4.65 -0.18 0.00 0.02 -1.26 -4.98 135.00 134.31 2gdx s PRO 11 Ca 0.08 1.76 -0.18 0.00 0.02 0.00 0.00 61.00 62.68 2gdx s PRO 11 Cb -0.21 -3.22 -0.21 0.00 0.02 0.00 0.00 34.50 30.88 2gdx s PRO 11 CO -0.05 0.21 0.27 1.15 -0.33 0.00 0.00 177.00 178.25 2gdx h THR 12 N 3.23 0.85 -3.05 0.99 2.02 -1.98 -3.48 112.91 111.48 2gdx h THR 12 Ca -0.46 -2.23 -0.63 0.00 0.77 0.00 0.00 66.41 63.85 2gdx h THR 12 Cb 1.21 2.32 -0.07 0.00 -1.74 0.00 0.00 68.15 69.88 2gdx h THR 12 CO 0.68 0.49 -0.55 0.21 0.37 0.00 0.00 175.52 176.71 2gdx s ASN 13 N -6.91 5.91 0.31 4.18 3.84 -1.26 -5.02 114.94 115.99 2gdx s ASN 13 Ca -0.27 0.13 0.00 0.00 0.21 0.00 0.00 52.86 52.93 2gdx s ASN 13 Cb 0.06 -1.71 0.51 0.00 -0.55 0.00 0.00 41.25 39.56 2gdx s ASN 13 CO 0.65 0.18 1.93 0.00 -2.79 0.00 0.00 177.10 177.07 2gdx h ALA 14 N 3.27 1.39 0.00 1.71 0.00 -2.01 -1.44 119.26 122.18 2gdx h ALA 14 Ca -0.46 -0.11 -0.08 0.00 0.00 0.00 0.00 54.91 54.26 2gdx h ALA 14 Cb 1.16 -0.26 -0.01 0.00 0.00 0.00 0.00 17.79 18.69 2gdx h ALA 14 CO 0.70 0.49 -0.39 0.28 0.00 0.00 0.00 179.25 180.33 2gdx h VAL 15 N 0.88 1.22 -0.99 0.00 2.07 -1.99 -1.94 116.25 115.50 2gdx h VAL 15 Ca 0.22 -1.37 0.01 0.00 0.82 0.00 0.00 66.70 66.38 2gdx h VAL 15 Cb 0.05 1.75 -0.05 0.00 -1.52 0.00 0.00 31.29 31.52 2gdx h VAL 15 CO -0.03 0.38 0.66 -0.33 0.02 0.00 0.00 177.57 178.27 2gdx h GLU 16 N 0.00 1.31 -0.35 1.57 5.08 -1.66 -0.11 114.58 120.41 2gdx h GLU 16 Ca -0.00 -0.08 -0.13 0.00 -1.00 0.00 0.00 59.36 58.15 2gdx h GLU 16 Cb 0.72 -0.29 -0.01 0.00 0.50 0.00 0.00 28.75 29.66 2gdx h GLU 16 CO 0.05 0.87 -0.31 1.03 -1.00 0.00 0.00 179.01 179.65 2gdx h SER 17 N 1.34 0.80 -0.35 1.42 0.87 -1.24 -0.89 113.55 115.50 2gdx h SER 17 Ca 0.36 -0.32 -0.01 0.00 -1.23 0.00 0.00 61.79 60.59 2gdx h SER 17 Cb -0.15 -0.22 -0.02 0.00 -0.44 0.00 0.00 62.40 61.57 2gdx h SER 17 CO -0.08 1.05 0.20 0.50 -0.53 0.00 0.00 176.83 177.96 2gdx h LYS 18 N 0.65 0.49 0.24 2.24 3.64 -0.64 0.33 116.57 123.52 2gdx h LYS 18 Ca 0.07 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.39 2gdx h LYS 18 Cb 0.84 -0.10 0.00 0.00 -0.41 0.00 0.00 32.23 32.56 2gdx h LYS 18 CO 0.07 0.40 -0.11 -0.07 -2.27 0.00 0.00 179.45 177.47 2gdx h LEU 19 N 0.45 -0.27 -0.57 5.20 4.07 -0.97 -2.86 115.31 120.35 2gdx h LEU 19 Ca 0.12 -0.22 -0.02 0.00 0.08 0.00 0.00 57.88 57.84 2gdx h LEU 19 Cb 0.05 0.07 -0.03 0.00 1.08 0.00 0.00 40.66 41.83 2gdx h LEU 19 CO -0.02 0.10 0.26 0.00 -1.08 0.00 0.00 178.44 177.70 2gdx h ALA 20 N -0.03 0.74 0.30 1.53 0.00 -1.13 -2.07 119.26 118.60 2gdx h ALA 20 Ca -0.03 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.72 2gdx h ALA 20 Cb 0.47 -0.22 0.00 0.00 0.00 0.00 0.00 17.79 18.04 2gdx h ALA 20 CO 0.05 0.31 -0.14 0.93 0.00 0.00 0.00 179.25 180.40 2gdx h GLU 21 N 0.77 -0.39 -0.27 0.00 5.08 -1.00 0.19 114.58 118.97 2gdx h GLU 21 Ca 0.19 0.03 0.02 0.00 -1.00 0.00 0.00 59.36 58.60 2gdx h GLU 21 Cb 0.14 0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.46 2gdx h GLU 21 CO -0.02 -0.15 0.12 0.82 -1.00 0.00 0.00 179.01 178.78 2gdx h ILE 22 N -0.56 0.97 0.23 3.13 1.08 -1.48 0.43 117.51 121.31 2gdx h ILE 22 Ca -0.04 -0.09 -0.01 0.00 -0.39 0.00 0.00 64.86 64.33 2gdx h ILE 22 Cb 0.41 0.69 0.00 0.00 -3.07 0.00 0.00 36.82 34.86 2gdx h ILE 22 CO 0.07 0.05 -0.11 -0.50 -0.69 0.00 0.00 178.15 176.97 2gdx h TRP 23 N 0.26 -0.28 0.09 1.37 4.06 -1.34 -2.92 115.95 117.18 2gdx h TRP 23 Ca 0.11 -0.01 -0.00 0.00 2.06 0.00 0.00 58.89 61.05 2gdx h TRP 23 Cb 0.05 0.09 0.00 0.00 -1.00 0.00 0.00 29.16 28.30 2gdx h TRP 23 CO -0.10 0.07 -0.04 1.49 -3.56 0.00 0.00 178.44 176.29 2gdx h GLU 24 N -0.68 -0.11 0.00 0.49 4.57 -0.93 -0.46 114.58 117.45 2gdx h GLU 24 Ca -0.03 0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.16 2gdx h GLU 24 Cb 0.47 0.03 0.00 0.00 -0.16 0.00 0.00 28.75 29.09 2gdx h GLU 24 CO 0.05 0.39 0.00 2.89 -1.18 0.00 0.00 179.01 181.16 2gdx n ARG 25 N -4.88 0.77 -0.08 1.92 1.85 0.14 0.81 116.66 117.19 2gdx n ARG 25 Ca -0.08 0.01 -0.12 0.00 -1.00 0.00 0.00 57.85 56.65 2gdx n ARG 25 Cb 0.28 -1.50 -0.06 0.00 -1.05 0.00 0.00 32.46 30.13 2gdx n ARG 25 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 177.63 177.90 2gdx n VAL 26 N -1.03 0.86 -0.09 8.89 0.31 -1.10 -4.70 118.33 121.46 2gdx n VAL 26 Ca 0.19 -0.29 -0.18 0.00 -0.01 0.00 0.00 64.34 64.05 2gdx n VAL 26 Cb 0.10 -1.25 -0.06 0.00 -0.91 0.00 0.00 33.84 31.73 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 -3.19 1.43 -0.15 7.52 7.94 -0.19 -4.70 117.00 125.66 2gdx n LEU 27 Ca -0.28 0.24 -0.08 0.00 -1.11 0.00 0.00 56.01 54.79 2gdx n LEU 27 Cb 0.76 -0.58 0.01 0.00 0.53 0.00 0.00 43.42 44.14 2gdx n LEU 27 CO 0.11 0.24 1.02 1.23 -1.11 0.00 0.00 177.39 178.88 2gdx h GLY 28 N -0.70 0.66 0.00 -3.96 0.00 -0.55 -3.46 103.07 95.06 2gdx h GLY 28 Ca -0.40 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 46.65 2gdx h GLY 28 CO -0.24 0.27 0.00 -0.62 0.00 0.00 0.00 176.54 175.95 2gdx n VAL 29 N -4.72 0.00 0.18 4.60 0.31 0.24 -4.62 118.33 114.32 2gdx n VAL 29 Ca 0.01 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.20 2gdx n VAL 29 Cb 0.06 0.00 -0.07 0.00 -0.91 0.00 0.00 33.84 32.92 2gdx n VAL 29 CO 0.00 0.00 0.00 0.28 -1.32 0.00 0.00 176.83 175.79 2gdx h SER 30 N 0.00 -0.70 0.00 4.52 0.02 -1.89 -3.47 113.55 112.04 2gdx h SER 30 Ca 0.00 0.06 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 2gdx h SER 30 Cb 0.00 0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.78 2gdx h SER 30 CO 0.00 -0.38 0.00 0.61 -1.14 0.00 0.00 176.83 175.92 2gdx n GLY 31 N -1.38 0.74 0.10 -3.77 0.00 -1.26 -4.71 105.19 94.90 2gdx n GLY 31 Ca -0.09 -0.66 -0.18 0.00 0.00 0.00 0.00 46.02 45.10 2gdx n GLY 31 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2gdx n ILE 32 N 0.00 1.50 0.00 -0.61 2.08 -1.26 -3.21 119.36 117.86 2gdx n ILE 32 Ca 0.00 0.02 0.00 0.00 0.56 0.00 0.00 62.75 63.33 2gdx n ILE 32 Cb 0.00 -2.13 0.00 0.00 -0.75 0.00 0.00 39.64 36.76 2gdx n ILE 32 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 2gdx n GLY 33 N 1.47 3.23 3.55 7.39 0.00 -1.26 -3.95 105.19 115.62 2gdx n GLY 33 Ca -0.27 0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 2gdx n GLY 33 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2gdx s ILE 34 N 0.00 4.10 0.00 -0.61 -1.09 -1.26 -4.18 121.20 118.16 2gdx s ILE 34 Ca 0.00 -1.14 0.00 0.00 -2.23 0.00 0.00 60.65 57.28 2gdx s ILE 34 Cb 0.00 -5.05 0.00 0.00 -1.58 0.00 0.00 42.46 35.83 2gdx s ILE 34 CO 0.00 -1.89 0.57 -0.11 -1.23 0.00 0.00 174.94 172.28 2gdx n LEU 35 N 8.39 -0.45 0.00 2.97 -0.00 -1.26 -2.94 117.00 123.72 2gdx n LEU 35 Ca 0.35 -1.15 0.00 0.00 -0.00 0.00 0.00 56.01 55.21 2gdx n LEU 35 Cb 0.50 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.92 2gdx n LEU 35 CO 0.66 1.07 0.00 -0.90 -0.00 0.00 0.00 177.39 178.22 2gdx n ASP 36 N 0.00 0.00 0.00 1.96 5.75 -1.26 -4.67 116.55 118.33 2gdx n ASP 36 Ca -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 54.79 54.65 2gdx n ASP 36 Cb 0.49 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.58 2gdx n ASP 36 CO 0.00 0.00 0.00 -3.20 -0.11 0.00 0.00 177.20 173.89 2gdx n ASN 37 N -3.69 0.00 0.31 -1.12 2.85 -1.25 -3.98 115.26 108.38 2gdx n ASN 37 Ca 0.00 0.00 -0.16 0.00 -0.11 0.00 0.00 54.58 54.31 2gdx n ASN 37 Cb 0.00 0.00 -0.08 0.00 1.24 0.00 0.00 39.78 40.94 2gdx n ASN 37 CO 0.00 0.00 0.00 0.15 -2.11 0.00 0.00 177.26 175.30 2gdx h PHE 38 N 0.00 -0.73 0.00 1.20 3.57 -1.93 -3.43 116.94 115.62 2gdx h PHE 38 Ca 0.00 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.48 2gdx h PHE 38 Cb 0.00 0.24 0.00 0.00 2.79 0.00 0.00 35.95 38.98 2gdx h PHE 38 CO 0.00 -0.41 0.00 0.34 -2.23 0.00 0.00 178.31 176.01 2gdx n PHE 39 N -5.38 0.00 -2.26 0.41 7.35 -1.26 -4.67 117.46 111.66 2gdx n PHE 39 Ca -0.12 0.00 -0.33 0.00 -0.76 0.00 0.00 57.45 56.23 2gdx n PHE 39 Cb 0.34 0.00 -0.04 0.00 0.35 0.00 0.00 39.48 40.13 2gdx n PHE 39 CO 0.00 0.00 0.00 1.14 -0.76 0.00 0.00 176.76 177.14 2gdx s GLN 40 N -0.79 3.04 0.00 -4.13 0.00 -1.26 -1.38 119.66 115.14 2gdx s GLN 40 Ca 0.00 -1.35 0.00 0.00 -0.00 0.00 0.00 55.36 54.01 2gdx s GLN 40 Cb 0.00 -5.33 0.00 0.00 0.00 0.00 0.00 33.01 27.68 2gdx s GLN 40 CO 0.00 -3.28 0.00 1.51 0.00 0.00 0.00 175.29 173.52 2gdx n ILE 41 N 7.31 0.00 -1.79 3.63 0.13 0.26 -3.91 119.36 124.99 2gdx n ILE 41 Ca 0.45 0.00 -0.04 0.00 -1.10 0.00 0.00 62.75 62.06 2gdx n ILE 41 Cb 0.47 0.00 -0.04 0.00 -0.84 0.00 0.00 39.64 39.23 2gdx n ILE 41 CO 0.00 0.00 0.00 0.61 2.80 0.00 0.00 176.55 179.96 2gdx n GLY 42 N 0.00 0.25 3.57 4.50 0.00 -1.08 -4.68 105.19 107.74 2gdx n GLY 42 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.62 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 -0.52 0.43 -0.48 -0.02 0.00 -0.48 -4.85 107.32 101.39 2gdx s GLY 43 Ca 0.00 -0.40 0.08 0.00 0.00 0.00 0.00 44.72 44.40 2gdx s GLY 43 CO 0.00 3.32 0.80 1.42 0.00 0.00 0.00 173.10 178.64 2gdx n HIS 44 N 11.79 2.00 -1.32 1.90 8.25 -1.26 -4.82 115.22 131.76 2gdx n HIS 44 Ca 0.20 -3.90 -0.30 0.00 -0.26 0.00 0.00 57.72 53.46 2gdx n HIS 44 Cb 0.50 -0.45 0.10 0.00 1.12 0.00 0.00 29.99 31.26 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 -2.76 4.24 -1.59 0.41 0.01 -1.26 -4.90 113.70 107.85 2gdx s SER 45 Ca 0.43 1.60 -0.10 0.00 1.31 0.00 0.00 55.95 59.19 2gdx s SER 45 Cb 0.29 -2.32 -0.06 0.00 0.21 0.00 0.00 66.02 64.14 2gdx s SER 45 CO -0.10 -2.17 2.83 0.18 0.41 0.00 0.00 173.24 174.39 2gdx n LEU 46 N -3.59 8.46 -4.12 2.44 4.77 -1.26 -4.57 117.00 119.13 2gdx n LEU 46 Ca 0.08 -4.37 -0.12 0.00 -0.03 0.00 0.00 56.01 51.58 2gdx n LEU 46 Cb 0.54 -1.56 -0.11 0.00 -2.33 0.00 0.00 43.42 39.96 2gdx n LEU 46 CO 0.55 1.94 -0.39 -0.75 -1.33 0.00 0.00 177.39 177.40 2gdx s LYS 47 N 2.13 0.70 0.42 3.23 2.47 -1.26 -5.05 119.74 122.38 2gdx s LYS 47 Ca 0.66 -1.09 0.10 0.00 -1.56 0.00 0.00 55.97 54.07 2gdx s LYS 47 Cb 0.17 -0.23 0.92 0.00 -1.46 0.00 0.00 37.83 37.23 2gdx s LYS 47 CO -0.07 0.01 2.03 0.00 0.16 0.00 0.00 175.35 177.48 2gdx h ALA 48 N 3.61 1.83 -0.81 3.13 0.00 -1.99 -1.25 119.26 123.78 2gdx h ALA 48 Ca -0.35 -0.02 0.08 0.00 0.00 0.00 0.00 54.91 54.62 2gdx h ALA 48 Cb 1.18 -0.13 -0.07 0.00 0.00 0.00 0.00 17.79 18.77 2gdx h ALA 48 CO 0.55 0.10 0.47 1.98 0.00 0.00 0.00 179.25 182.35 2gdx h MET 49 N 0.50 0.79 0.04 0.00 -1.53 -1.96 0.43 114.93 113.20 2gdx h MET 49 Ca 0.20 -0.05 -0.25 0.00 -3.44 0.00 0.00 59.70 56.17 2gdx h MET 49 Cb 0.18 -0.18 0.01 0.00 -0.55 0.00 0.00 31.60 31.06 2gdx h MET 49 CO -0.05 0.52 -1.04 0.00 0.14 0.00 0.00 176.91 176.48 2gdx h ALA 50 N 1.43 0.25 -0.53 0.39 0.00 -1.49 -2.87 119.26 116.44 2gdx h ALA 50 Ca 0.38 -0.75 -0.04 0.00 0.00 0.00 0.00 54.91 54.50 2gdx h ALA 50 Cb 0.29 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 2gdx h ALA 50 CO -0.22 0.81 0.16 0.28 0.00 0.00 0.00 179.25 180.28 2gdx h VAL 51 N 0.22 1.24 -0.67 0.00 2.07 -1.00 -2.37 116.25 115.74 2gdx h VAL 51 Ca -0.11 -0.80 -0.02 0.00 0.82 0.00 0.00 66.70 66.59 2gdx h VAL 51 Cb 1.70 0.76 -0.03 0.00 -1.52 0.00 0.00 31.29 32.20 2gdx h VAL 51 CO 0.18 0.30 0.33 0.00 0.02 0.00 0.00 177.57 178.40 2gdx h ALA 52 N 1.02 1.33 -0.33 1.67 0.00 -0.94 -1.94 119.26 120.07 2gdx h ALA 52 Ca 0.17 -0.13 -0.08 0.00 0.00 0.00 0.00 54.91 54.88 2gdx h ALA 52 Cb 0.29 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 2gdx h ALA 52 CO -0.00 0.53 -0.12 0.00 0.00 0.00 0.00 179.25 179.65 2gdx h ALA 53 N 1.43 1.18 -0.48 0.00 0.00 -1.25 0.44 119.26 120.58 2gdx h ALA 53 Ca 0.23 -0.28 -0.11 0.00 0.00 0.00 0.00 54.91 54.75 2gdx h ALA 53 Cb 0.08 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2gdx h ALA 53 CO -0.03 0.52 -0.14 0.37 0.00 0.00 0.00 179.25 179.97 2gdx h GLN 54 N 0.52 0.94 0.19 0.00 4.15 -0.86 -3.14 115.11 116.91 2gdx h GLN 54 Ca 0.09 -0.37 -0.31 0.00 0.77 0.00 0.00 58.65 58.83 2gdx h GLN 54 Cb 0.52 -0.05 0.03 0.00 0.21 0.00 0.00 27.48 28.19 2gdx h GLN 54 CO 0.03 1.04 -1.36 0.28 -1.93 0.00 0.00 178.83 176.89 2gdx h VAL 55 N 0.79 1.36 -0.22 2.39 2.07 -1.20 -2.34 116.25 119.10 2gdx h VAL 55 Ca 0.12 -2.78 0.04 0.00 0.82 0.00 0.00 66.70 64.90 2gdx h VAL 55 Cb 0.70 2.94 -0.01 0.00 -1.52 0.00 0.00 31.29 33.41 2gdx h VAL 55 CO 0.05 0.83 0.15 -0.74 0.02 0.00 0.00 177.57 177.88 2gdx h HIS 56 N 0.15 0.11 -0.23 1.57 6.17 -0.95 0.21 115.15 122.17 2gdx h HIS 56 Ca -0.20 0.00 0.00 0.00 0.71 0.00 0.00 60.37 60.88 2gdx h HIS 56 Cb 2.05 -0.04 0.00 0.00 2.52 0.00 0.00 27.41 31.95 2gdx h HIS 56 CO 0.10 0.06 0.00 -2.13 0.71 0.00 0.00 177.93 176.67 2gdx n ARG 57 N -4.49 2.10 -3.28 5.26 0.00 -1.19 -4.90 116.66 110.16 2gdx n ARG 57 Ca 0.02 -1.07 -0.11 0.00 -0.00 0.00 0.00 57.85 56.69 2gdx n ARG 57 Cb 0.22 -1.55 0.02 0.00 0.00 0.00 0.00 32.46 31.15 2gdx n ARG 57 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.63 178.02 2gdx n GLU 58 N 0.25 -1.57 -2.60 -0.14 1.02 0.06 -4.13 120.64 113.52 2gdx n GLU 58 Ca 0.10 1.10 -0.04 0.00 -0.02 0.00 0.00 57.16 58.30 2gdx n GLU 58 Cb 0.45 -5.18 0.01 0.00 -0.02 0.00 0.00 31.44 26.70 2gdx n GLU 58 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 2gdx n TYR 59 N -2.60 -2.60 0.84 -0.32 4.01 -1.20 -4.94 117.16 110.36 2gdx n TYR 59 Ca -0.07 1.03 0.13 0.00 -0.16 0.00 0.00 57.90 58.83 2gdx n TYR 59 Cb 0.57 -3.53 0.39 0.00 -0.31 0.00 0.00 39.34 36.46 2gdx n TYR 59 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 2gdx n GLN 60 N -0.73 0.11 0.00 -0.72 10.64 -0.89 -4.98 117.38 120.82 2gdx n GLN 60 Ca 0.06 0.06 0.00 0.00 -1.83 0.00 0.00 57.00 55.30 2gdx n GLN 60 Cb 0.40 -1.60 0.00 0.00 -0.86 0.00 0.00 30.24 28.18 2gdx n GLN 60 CO 0.00 0.00 0.00 0.28 -1.83 0.00 0.00 177.06 175.51 2gdx n VAL 61 N -1.78 0.00 -1.87 -0.39 0.31 -1.26 -1.09 118.33 112.24 2gdx n VAL 61 Ca 0.06 0.00 0.05 0.00 -0.01 0.00 0.00 64.34 64.44 2gdx n VAL 61 Cb 0.38 0.00 0.14 0.00 -0.91 0.00 0.00 33.84 33.44 2gdx n VAL 61 CO 0.00 0.00 0.00 1.21 -1.32 0.00 0.00 176.83 176.72 2gdx n GLU 62 N 2.32 0.99 -3.82 5.55 4.07 -1.26 -4.94 120.64 123.55 2gdx n GLU 62 Ca 0.00 -2.75 -0.33 0.00 -0.06 0.00 0.00 57.16 54.02 2gdx n GLU 62 Cb 0.00 -1.04 -0.11 0.00 -0.06 0.00 0.00 31.44 30.22 2gdx n GLU 62 CO 0.00 0.00 0.00 -1.17 -0.06 0.00 0.00 177.13 175.90 2gdx s LEU 63 N -2.04 4.87 -0.52 4.31 0.20 -0.25 -5.06 118.68 120.19 2gdx s LEU 63 Ca 0.35 -3.14 -0.21 0.00 0.69 0.00 0.00 54.13 51.82 2gdx s LEU 63 Cb 0.36 -1.75 0.05 0.00 -0.43 0.00 0.00 46.19 44.42 2gdx s LEU 63 CO -0.09 -0.26 0.72 -2.16 -0.29 0.00 0.00 176.35 174.27 2gdx s PRO 64 N -0.47 3.18 -0.02 0.98 0.05 -1.26 -4.82 135.00 132.64 2gdx s PRO 64 Ca 0.19 -0.71 0.02 0.00 0.05 0.00 0.00 61.00 60.55 2gdx s PRO 64 Cb -0.19 -4.09 -0.02 0.00 0.05 0.00 0.00 34.50 30.25 2gdx s PRO 64 CO -0.05 -1.31 0.01 1.28 0.05 0.00 0.00 177.00 176.98 2gdx n LEU 65 N 6.57 0.03 -3.02 -3.56 4.77 -1.26 -4.85 117.00 115.68 2gdx n LEU 65 Ca -0.04 -0.00 -0.11 0.00 -0.03 0.00 0.00 56.01 55.83 2gdx n LEU 65 Cb 0.46 0.05 -0.03 0.00 -2.33 0.00 0.00 43.42 41.57 2gdx n LEU 65 CO 0.57 0.05 -0.02 -0.75 -1.33 0.00 0.00 177.39 175.91 2gdx s LYS 66 N -2.05 0.97 0.00 3.23 2.47 -1.25 -4.81 119.74 118.29 2gdx s LYS 66 Ca -0.01 -1.23 0.00 0.00 -1.56 0.00 0.00 55.97 53.17 2gdx s LYS 66 Cb 0.01 -0.44 0.00 0.00 -1.46 0.00 0.00 37.83 35.93 2gdx s LYS 66 CO 0.08 -1.32 0.00 1.33 0.16 0.00 0.00 175.35 175.60 2gdx n VAL 67 N 3.19 0.00 0.11 4.02 0.24 -1.23 -4.98 118.33 119.68 2gdx n VAL 67 Ca 0.20 0.00 0.06 0.00 -2.04 0.00 0.00 64.34 62.55 2gdx n VAL 67 Cb 0.53 0.00 0.51 0.00 -1.47 0.00 0.00 33.84 33.41 2gdx n VAL 67 CO 0.00 0.00 0.00 0.25 -2.14 0.00 0.00 176.83 174.94 2gdx h LEU 68 N 0.00 0.27 -3.74 1.34 7.12 -1.96 -2.06 115.31 116.26 2gdx h LEU 68 Ca 0.00 -0.01 -0.49 0.00 0.13 0.00 0.00 57.88 57.51 2gdx h LEU 68 Cb 0.00 -0.07 -0.29 0.00 -0.53 0.00 0.00 40.66 39.77 2gdx h LEU 68 CO 0.00 0.20 0.03 0.49 -0.13 0.00 0.00 178.44 179.03 2gdx n PHE 69 N -4.50 2.49 -2.74 1.25 3.01 -1.26 -4.61 117.46 111.11 2gdx n PHE 69 Ca 0.00 -2.30 -0.09 0.00 1.01 0.00 0.00 57.45 56.08 2gdx n PHE 69 Cb 0.08 -0.79 0.09 0.00 -0.01 0.00 0.00 39.48 38.85 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 -0.92 0.05 -3.62 4.37 0.00 -0.78 -0.58 120.51 119.03 2gdx n ALA 70 Ca 0.49 -1.51 -0.04 0.00 0.00 0.00 0.00 53.44 52.38 2gdx n ALA 70 Cb 0.94 -1.10 -0.06 0.00 0.00 0.00 0.00 19.45 19.23 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 0.09 0.53 0.00 0.00 -1.52 -1.25 -3.54 119.66 113.97 2gdx s GLN 71 Ca 0.23 0.98 0.00 0.00 -1.95 0.00 0.00 55.36 54.62 2gdx s GLN 71 Cb 0.33 0.20 0.00 0.00 -0.22 0.00 0.00 33.01 33.33 2gdx s GLN 71 CO -0.06 -0.12 0.63 -2.30 -0.25 0.00 0.00 175.29 173.18 2gdx n PRO 72 N 4.22 0.78 -3.50 2.91 -0.02 -1.26 -4.51 135.00 133.62 2gdx n PRO 72 Ca -0.18 0.00 -0.06 0.00 -2.02 0.00 0.00 63.50 61.24 2gdx n PRO 72 Cb 0.57 -1.15 -0.07 0.00 -0.02 0.00 0.00 33.50 32.83 2gdx n PRO 72 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 2gdx s THR 73 N -1.62 -0.72 -0.06 3.45 2.01 -1.26 -4.98 115.64 112.46 2gdx s THR 73 Ca 0.00 0.05 0.14 0.00 0.31 0.00 0.00 61.69 62.19 2gdx s THR 73 Cb 0.00 -0.79 -0.20 0.00 0.01 0.00 0.00 72.50 71.51 2gdx s THR 73 CO 0.00 -0.01 0.72 0.40 -0.69 0.00 0.00 174.62 175.05 2gdx h ILE 74 N 6.13 0.76 -0.74 1.82 1.08 -1.96 -3.35 117.51 121.25 2gdx h ILE 74 Ca -0.18 -2.52 0.06 0.00 -0.39 0.00 0.00 64.86 61.83 2gdx h ILE 74 Cb 1.13 2.32 -0.05 0.00 -3.07 0.00 0.00 36.82 37.15 2gdx h ILE 74 CO 0.18 0.44 0.49 0.07 -0.69 0.00 0.00 178.15 178.64 2gdx h LYS 75 N 0.00 0.80 -0.87 2.37 2.10 -1.96 -0.53 116.57 118.48 2gdx h LYS 75 Ca -0.25 -0.05 -0.01 0.00 -2.00 0.00 0.00 60.65 58.35 2gdx h LYS 75 Cb 1.89 -0.18 -0.04 0.00 -0.90 0.00 0.00 32.23 33.00 2gdx h LYS 75 CO 0.07 0.53 0.50 0.00 -2.00 0.00 0.00 179.45 178.55 2gdx h ALA 76 N 1.59 1.25 -0.10 0.07 0.00 -1.98 -0.31 119.26 119.77 2gdx h ALA 76 Ca 0.31 -0.11 -0.10 0.00 0.00 0.00 0.00 54.91 55.02 2gdx h ALA 76 Cb 0.19 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.64 2gdx h ALA 76 CO -0.10 0.63 -0.31 -0.07 0.00 0.00 0.00 179.25 179.39 2gdx h LEU 77 N 1.20 0.45 -0.77 0.00 3.38 -1.43 -2.94 115.31 115.21 2gdx h LEU 77 Ca 0.31 -0.61 0.02 0.00 0.09 0.00 0.00 57.88 57.69 2gdx h LEU 77 Cb -0.02 -0.13 -0.04 0.00 0.09 0.00 0.00 40.66 40.56 2gdx h LEU 77 CO -0.05 0.98 0.50 0.00 0.09 0.00 0.00 178.44 179.95 2gdx h ALA 78 N 0.48 0.99 -0.02 1.53 0.00 -0.79 0.26 119.26 121.72 2gdx h ALA 78 Ca -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.86 2gdx h ALA 78 Cb 0.93 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.45 2gdx h ALA 78 CO 0.07 0.33 0.00 0.00 0.00 0.00 0.00 179.25 179.65 2gdx n GLN 79 N -4.59 1.22 0.00 0.00 10.64 -0.16 -3.19 117.38 121.30 2gdx n GLN 79 Ca 0.08 -0.33 0.00 0.00 -1.83 0.00 0.00 57.00 54.92 2gdx n GLN 79 Cb 0.06 -1.44 0.00 0.00 -0.86 0.00 0.00 30.24 27.99 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 -0.56 0.00 0.31 2.61 4.01 -0.60 -4.86 117.16 118.08 2gdx n TYR 80 Ca 0.20 0.00 0.16 0.00 -0.16 0.00 0.00 57.90 58.10 2gdx n TYR 80 Cb 0.18 0.00 0.62 0.00 -0.31 0.00 0.00 39.34 39.83 2gdx n TYR 80 CO 0.00 0.00 0.00 -0.39 -0.46 0.00 0.00 176.86 176.01 2gdx h VAL 81 N 0.00 0.00 -0.59 -0.72 -1.51 -1.43 -2.70 116.25 109.31 2gdx h VAL 81 Ca 0.00 -0.46 0.00 0.00 -1.23 0.00 0.00 66.70 65.01 2gdx h VAL 81 Cb 0.00 1.39 0.00 0.00 -2.13 0.00 0.00 31.29 30.55 2gdx h VAL 81 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 177.57 176.34 2gdx n ALA 82 N -2.01 3.07 -0.23 5.19 0.00 0.79 -4.08 120.51 123.24 2gdx n ALA 82 Ca 0.01 -1.66 0.12 0.00 0.00 0.00 0.00 53.44 51.90 2gdx n ALA 82 Cb 0.30 -0.95 0.30 0.00 0.00 0.00 0.00 19.45 19.09 2gdx n ALA 82 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2gdx n THR 83 N 0.89 0.90 -0.99 0.00 -1.04 -1.02 -4.86 114.28 108.16 2gdx n THR 83 Ca 0.25 -0.95 0.00 0.00 -2.04 0.00 0.00 64.05 61.31 2gdx n THR 83 Cb 0.88 0.60 0.00 0.00 -1.82 0.00 0.00 70.33 69.99 2gdx n THR 83 CO 0.00 0.00 0.00 0.54 -0.64 0.00 0.00 175.07 174.97 2gdx n ARG 84 N 1.57 -1.52 0.00 -2.82 1.74 -1.26 -5.08 116.66 109.30 2gdx n ARG 84 Ca 0.23 0.38 0.00 0.00 -0.77 0.00 0.00 57.85 57.69 2gdx n ARG 84 Cb 0.61 -4.54 0.00 0.00 -1.02 0.00 0.00 32.46 27.51 2gdx n ARG 84 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54