#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 0.40 -0.32 -5.12 0.00 -1.26 -5.00 107.32 96.02 2gdx s GLY 2 Ca 0.00 -1.44 -0.04 0.00 0.00 0.00 0.00 44.72 43.24 2gdx s GLY 2 CO 0.00 2.44 2.86 -0.62 0.00 0.00 0.00 173.10 177.79 2gdx n VAL 3 N 4.05 3.14 -2.04 1.40 0.31 -1.26 -3.36 118.33 120.58 2gdx n VAL 3 Ca 0.13 -2.41 -0.01 0.00 -0.01 0.00 0.00 64.34 62.03 2gdx n VAL 3 Cb 0.42 -1.66 -0.02 0.00 -0.91 0.00 0.00 33.84 31.68 2gdx n VAL 3 CO 0.00 0.00 0.00 0.41 -1.32 0.00 0.00 176.83 175.92 2gdx n THR 4 N 1.21 0.00 -4.01 2.52 -1.04 -1.26 -5.00 114.28 106.70 2gdx n THR 4 Ca 0.44 -0.07 -0.31 0.00 -2.04 0.00 0.00 64.05 62.06 2gdx n THR 4 Cb 0.64 0.27 -0.15 0.00 -1.82 0.00 0.00 70.33 69.27 2gdx n THR 4 CO 0.00 0.00 0.00 -1.61 -0.64 0.00 0.00 175.07 172.82 2gdx s GLU 5 N 0.00 1.92 -1.55 -2.82 2.02 -1.21 -4.69 118.70 112.36 2gdx s GLU 5 Ca 0.02 -1.23 -0.14 0.00 0.02 0.00 0.00 54.97 53.64 2gdx s GLU 5 Cb 0.03 -2.77 0.09 0.00 0.10 0.00 0.00 34.13 31.58 2gdx s GLU 5 CO -0.01 -0.61 0.98 0.00 0.02 0.00 0.00 175.26 175.63 2gdx n ALA 6 N 4.52 -1.27 0.16 5.21 0.00 -1.05 -4.91 120.51 123.17 2gdx n ALA 6 Ca -0.12 0.19 -0.11 0.00 0.00 0.00 0.00 53.44 53.40 2gdx n ALA 6 Cb 0.43 -4.46 -0.06 0.00 0.00 0.00 0.00 19.45 15.36 2gdx n ALA 6 CO 0.00 0.00 0.00 0.37 0.00 0.00 0.00 177.50 177.87 2gdx h GLN 7 N -2.05 -0.46 0.00 0.00 5.75 -1.84 -3.45 115.11 113.05 2gdx h GLN 7 Ca -0.58 0.03 0.00 0.00 -0.15 0.00 0.00 58.65 57.95 2gdx h GLN 7 Cb 1.38 0.10 0.00 0.00 1.07 0.00 0.00 27.48 30.03 2gdx h GLN 7 CO 0.68 -0.17 0.00 0.98 -2.65 0.00 0.00 178.83 177.68 2gdx n TYR 8 N -5.11 0.00 -3.55 3.99 9.36 -1.25 -5.01 117.16 115.59 2gdx n TYR 8 Ca -0.08 0.00 -0.20 0.00 3.32 0.00 0.00 57.90 60.93 2gdx n TYR 8 Cb 0.26 0.00 0.05 0.00 -0.63 0.00 0.00 39.34 39.02 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 -0.25 -5.84 -3.67 2.97 0.31 0.27 -4.99 118.33 107.13 2gdx n VAL 9 Ca 0.00 -0.70 -0.29 0.00 -0.01 0.00 0.00 64.34 63.34 2gdx n VAL 9 Cb 0.00 -4.63 -0.12 0.00 -0.91 0.00 0.00 33.84 28.18 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 -3.52 2.22 0.50 3.52 0.00 -1.26 -5.08 121.76 118.14 2gdx s ALA 10 Ca 0.13 -2.74 0.00 0.00 0.00 0.00 0.00 51.96 49.36 2gdx s ALA 10 Cb -0.03 -1.86 0.00 0.00 0.00 0.00 0.00 23.12 21.23 2gdx s ALA 10 CO 0.79 -2.05 0.00 -0.35 0.00 0.00 0.00 175.76 174.14 2gdx n PRO 11 N 3.17 0.68 0.00 0.00 -0.04 -1.26 -4.87 135.00 132.69 2gdx n PRO 11 Ca 0.15 0.00 -0.00 0.00 -0.04 0.00 0.00 63.50 63.61 2gdx n PRO 11 Cb 0.37 0.00 -0.00 0.00 -0.04 0.00 0.00 33.50 33.83 2gdx n PRO 11 CO 0.00 0.00 0.00 1.15 -0.04 0.00 0.00 175.50 176.61 2gdx h THR 12 N -0.44 0.00 -1.33 0.52 2.02 -1.99 -3.49 112.91 108.19 2gdx h THR 12 Ca 0.00 -0.05 0.13 0.00 0.77 0.00 0.00 66.41 67.26 2gdx h THR 12 Cb 0.00 0.00 -0.30 0.00 -1.74 0.00 0.00 68.15 66.11 2gdx h THR 12 CO 0.00 0.00 0.67 0.21 0.37 0.00 0.00 175.52 176.77 2gdx s ASN 13 N -3.02 -0.25 0.00 4.18 2.47 -1.26 -5.04 114.94 112.02 2gdx s ASN 13 Ca -0.00 0.47 0.00 0.00 0.42 0.00 0.00 52.86 53.75 2gdx s ASN 13 Cb 0.00 0.48 0.00 0.00 -1.45 0.00 0.00 41.25 40.28 2gdx s ASN 13 CO 0.00 -0.08 0.00 0.00 -3.72 0.00 0.00 177.10 173.30 2gdx n ALA 14 N 1.87 0.00 0.31 1.71 0.00 -1.26 -3.80 120.51 119.34 2gdx n ALA 14 Ca -0.11 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.16 2gdx n ALA 14 Cb 0.56 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 19.93 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 0.43 -0.45 0.00 2.07 -1.99 -1.86 116.25 114.45 2gdx h VAL 15 Ca 0.00 -0.08 -0.05 0.00 0.82 0.00 0.00 66.70 67.39 2gdx h VAL 15 Cb 0.00 0.47 -0.02 0.00 -1.52 0.00 0.00 31.29 30.21 2gdx h VAL 15 CO 0.00 0.01 0.07 -0.33 0.02 0.00 0.00 177.57 177.34 2gdx h GLU 16 N -0.81 0.69 -0.21 1.57 5.08 -1.97 -0.15 114.58 118.79 2gdx h GLU 16 Ca -0.08 -0.15 -0.02 0.00 -1.00 0.00 0.00 59.36 58.11 2gdx h GLU 16 Cb 0.60 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.74 2gdx h GLU 16 CO 0.13 0.66 0.04 0.77 -1.00 0.00 0.00 179.01 179.61 2gdx h SER 17 N 0.67 0.33 0.08 1.42 0.02 -1.77 -1.26 113.55 113.02 2gdx h SER 17 Ca 0.14 -0.25 -0.22 0.00 -0.84 0.00 0.00 61.79 60.63 2gdx h SER 17 Cb 0.32 -0.09 0.01 0.00 0.14 0.00 0.00 62.40 62.77 2gdx h SER 17 CO 0.00 0.49 -0.82 0.50 -1.14 0.00 0.00 176.83 175.87 2gdx h LYS 18 N 0.15 0.60 -0.01 3.45 1.63 -1.14 -2.48 116.57 118.76 2gdx h LYS 18 Ca 0.06 -0.53 -0.00 0.00 -0.85 0.00 0.00 60.65 59.34 2gdx h LYS 18 Cb 0.30 0.12 -0.00 0.00 -0.60 0.00 0.00 32.23 32.05 2gdx h LYS 18 CO 0.00 1.15 0.00 -0.07 -3.45 0.00 0.00 179.45 177.08 2gdx h LEU 19 N 0.39 0.01 -0.77 5.20 -0.00 -0.98 -2.02 115.31 117.14 2gdx h LEU 19 Ca -0.06 -0.08 -0.01 0.00 -0.00 0.00 0.00 57.88 57.73 2gdx h LEU 19 Cb 1.43 -0.00 -0.04 0.00 -0.00 0.00 0.00 40.66 42.05 2gdx h LEU 19 CO 0.15 0.09 0.44 0.00 -0.00 0.00 0.00 178.44 179.12 2gdx h ALA 20 N 0.92 0.99 0.16 1.53 0.00 -1.28 -0.72 119.26 120.85 2gdx h ALA 20 Ca 0.00 -0.11 0.02 0.00 0.00 0.00 0.00 54.91 54.82 2gdx h ALA 20 Cb 0.08 -0.31 -0.04 0.00 0.00 0.00 0.00 17.79 17.52 2gdx h ALA 20 CO -0.00 0.48 -0.40 1.49 0.00 0.00 0.00 179.25 180.82 2gdx h GLU 21 N 1.06 -0.63 0.18 0.00 4.81 -1.18 -0.38 114.58 118.44 2gdx h GLU 21 Ca 0.27 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.54 2gdx h GLU 21 Cb 0.01 0.14 0.00 0.00 0.63 0.00 0.00 28.75 29.53 2gdx h GLU 21 CO -0.05 -0.42 -0.09 0.82 -0.73 0.00 0.00 179.01 178.54 2gdx h ILE 22 N -0.65 0.91 0.12 2.32 2.04 -1.24 -2.98 117.51 118.03 2gdx h ILE 22 Ca 0.02 -0.51 -0.01 0.00 1.00 0.00 0.00 64.86 65.36 2gdx h ILE 22 Cb 0.67 1.22 0.00 0.00 -0.74 0.00 0.00 36.82 37.97 2gdx h ILE 22 CO -0.21 0.12 -0.06 -0.50 0.00 0.00 0.00 178.15 177.50 2gdx h TRP 23 N -0.50 -0.15 0.00 1.37 4.06 -1.05 -0.55 115.95 119.14 2gdx h TRP 23 Ca -0.03 -0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.92 2gdx h TRP 23 Cb 0.38 0.05 0.00 0.00 -1.00 0.00 0.00 29.16 28.59 2gdx h TRP 23 CO 0.01 -0.02 0.00 0.39 -3.56 0.00 0.00 178.44 175.25 2gdx n GLU 24 N -5.12 0.03 -0.03 0.49 1.02 -0.16 -0.54 120.64 116.33 2gdx n GLU 24 Ca -0.08 0.15 0.06 0.00 -0.02 0.00 0.00 57.16 57.27 2gdx n GLU 24 Cb 0.12 -1.54 -0.16 0.00 -0.02 0.00 0.00 31.44 29.83 2gdx n GLU 24 CO 0.00 0.00 0.00 2.89 1.18 0.00 0.00 177.13 181.20 2gdx n ARG 25 N -1.59 0.67 -0.11 3.49 1.85 -1.03 -1.11 116.66 118.83 2gdx n ARG 25 Ca 0.05 -0.15 -0.24 0.00 -1.00 0.00 0.00 57.85 56.51 2gdx n ARG 25 Cb 0.26 -1.51 -0.08 0.00 -1.05 0.00 0.00 32.46 30.08 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 -2.36 1.27 0.17 8.89 0.31 -0.24 -4.55 118.33 121.82 2gdx n VAL 26 Ca -0.10 -0.30 0.03 0.00 -0.01 0.00 0.00 64.34 63.96 2gdx n VAL 26 Cb 0.69 -1.83 0.29 0.00 -0.91 0.00 0.00 33.84 32.09 2gdx n VAL 26 CO 0.00 0.00 0.00 0.25 -1.32 0.00 0.00 176.83 175.76 2gdx h LEU 27 N -0.82 0.00 0.00 7.52 5.85 -1.01 -3.46 115.31 123.38 2gdx h LEU 27 Ca -0.57 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.15 2gdx h LEU 27 Cb 1.49 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.52 2gdx h LEU 27 CO -0.34 0.44 0.00 0.61 -0.34 0.00 0.00 178.44 178.81 2gdx n GLY 28 N 0.17 3.45 2.77 3.75 0.00 -1.24 -5.06 105.19 109.04 2gdx n GLY 28 Ca -0.01 -1.40 -0.28 0.00 0.00 0.00 0.00 46.02 44.33 2gdx n GLY 28 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 173.32 174.87 2gdx n VAL 29 N 0.00 3.07 0.00 1.61 3.14 -1.25 -3.98 118.33 120.92 2gdx n VAL 29 Ca 0.00 -5.36 0.00 0.00 -2.96 0.00 0.00 64.34 56.02 2gdx n VAL 29 Cb 0.00 -1.36 0.00 0.00 -1.06 0.00 0.00 33.84 31.42 2gdx n VAL 29 CO 0.00 0.00 0.00 -1.20 -6.46 0.00 0.00 176.83 169.17 2gdx n SER 30 N -0.32 0.00 0.00 6.55 7.64 -0.26 -5.05 113.62 122.17 2gdx n SER 30 Ca 0.35 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.23 2gdx n SER 30 Cb 0.46 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.66 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 5.00 0.97 0.36 0.23 0.00 -1.25 -4.74 105.19 105.76 2gdx n GLY 31 Ca 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 46.02 45.98 2gdx n GLY 31 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 2gdx n ILE 32 N 0.00 0.11 -1.14 -0.61 3.06 -1.26 -2.52 119.36 116.99 2gdx n ILE 32 Ca 0.00 -0.04 0.00 0.00 -2.50 0.00 0.00 62.75 60.21 2gdx n ILE 32 Cb 0.00 -0.93 0.00 0.00 0.54 0.00 0.00 39.64 39.25 2gdx n ILE 32 CO 0.00 0.00 0.00 0.61 -2.50 0.00 0.00 176.55 174.66 2gdx n GLY 33 N 3.21 1.06 3.56 4.50 0.00 -1.26 -0.57 105.19 115.69 2gdx n GLY 33 Ca -0.03 -0.62 -0.36 0.00 0.00 0.00 0.00 46.02 45.00 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 3.65 0.08 -0.61 -1.09 -1.26 -3.33 121.20 118.63 2gdx s ILE 34 Ca 0.00 -0.24 0.00 0.00 -2.23 0.00 0.00 60.65 58.18 2gdx s ILE 34 Cb 0.00 -4.54 0.00 0.00 -1.58 0.00 0.00 42.46 36.34 2gdx s ILE 34 CO 0.00 -1.46 0.00 -0.11 -1.23 0.00 0.00 174.94 172.14 2gdx n LEU 35 N 11.11 -0.68 -2.59 2.97 0.00 -1.26 -4.85 117.00 121.70 2gdx n LEU 35 Ca 0.27 0.31 -0.15 0.00 0.00 0.00 0.00 56.01 56.44 2gdx n LEU 35 Cb 0.50 0.87 0.02 0.00 0.00 0.00 0.00 43.42 44.81 2gdx n LEU 35 CO 0.66 -0.03 -0.01 -0.67 0.00 0.00 0.00 177.39 177.35 2gdx n ASP 36 N -2.47 2.59 -4.55 1.96 -0.08 -1.25 -5.06 116.55 107.68 2gdx n ASP 36 Ca 0.00 -3.03 -0.30 0.00 -1.51 0.00 0.00 54.79 49.96 2gdx n ASP 36 Cb 0.00 -0.50 -0.04 0.00 2.34 0.00 0.00 41.12 42.92 2gdx n ASP 36 CO 0.00 0.00 0.00 0.54 0.12 0.00 0.00 177.20 177.86 2gdx s ASN 37 N -3.30 4.51 0.47 1.67 4.22 -1.21 -4.79 114.94 116.50 2gdx s ASN 37 Ca 0.34 0.49 0.32 0.00 -2.14 0.00 0.00 52.86 51.87 2gdx s ASN 37 Cb 0.43 -2.52 1.46 0.00 1.28 0.00 0.00 41.25 41.89 2gdx s ASN 37 CO -0.04 -3.05 1.95 2.19 -2.04 0.00 0.00 177.10 176.12 2gdx h PHE 38 N 16.11 0.00 0.00 1.54 -0.00 -1.96 -3.09 116.94 129.54 2gdx h PHE 38 Ca -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 57.97 57.82 2gdx h PHE 38 Cb 1.15 0.00 0.00 0.00 -0.00 0.00 0.00 35.95 37.10 2gdx h PHE 38 CO 1.05 0.00 -0.39 0.34 -0.00 0.00 0.00 178.31 179.31 2gdx n PHE 39 N -2.75 0.35 -1.60 6.09 7.35 -1.26 -3.32 117.46 122.32 2gdx n PHE 39 Ca 0.00 0.15 -0.37 0.00 -0.76 0.00 0.00 57.45 56.47 2gdx n PHE 39 Cb 0.20 -0.46 -0.03 0.00 0.35 0.00 0.00 39.48 39.55 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 -3.61 3.94 0.00 -4.13 10.64 -1.24 -3.38 117.38 119.60 2gdx n GLN 40 Ca -0.05 -2.69 0.00 0.00 -1.83 0.00 0.00 57.00 52.43 2gdx n GLN 40 Cb 0.20 -2.65 0.00 0.00 -0.86 0.00 0.00 30.24 26.93 2gdx n GLN 40 CO 0.00 0.00 0.00 1.51 -1.83 0.00 0.00 177.06 176.74 2gdx n ILE 41 N 2.59 0.00 0.22 -0.39 0.13 -1.09 -4.11 119.36 116.71 2gdx n ILE 41 Ca 0.69 0.00 0.09 0.00 -1.10 0.00 0.00 62.75 62.42 2gdx n ILE 41 Cb 0.29 0.00 0.52 0.00 -0.84 0.00 0.00 39.64 39.61 2gdx n ILE 41 CO 0.00 0.00 0.00 1.23 2.80 0.00 0.00 176.55 180.58 2gdx h GLY 42 N 0.00 0.00 0.00 4.50 0.00 -1.53 -3.48 103.07 102.56 2gdx h GLY 42 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2gdx h GLY 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.15 2gdx n GLY 43 N -0.28 -0.78 3.53 4.60 0.00 -1.25 -5.01 105.19 106.01 2gdx n GLY 43 Ca -0.01 0.27 -0.17 0.00 0.00 0.00 0.00 46.02 46.11 2gdx n GLY 43 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2gdx s HIS 44 N 0.00 -0.63 0.95 1.61 -3.43 -1.26 -4.57 115.29 107.96 2gdx s HIS 44 Ca 0.00 1.12 -0.15 0.00 -0.80 0.00 0.00 55.06 55.23 2gdx s HIS 44 Cb 0.00 0.41 0.20 0.00 -1.43 0.00 0.00 32.58 31.76 2gdx s HIS 44 CO 0.00 -0.56 1.31 -1.54 -2.00 0.00 0.00 174.74 171.95 2gdx s SER 45 N -1.07 3.13 -0.60 7.38 1.04 -1.26 -5.02 113.70 117.30 2gdx s SER 45 Ca -0.09 0.21 0.05 0.00 0.48 0.00 0.00 55.95 56.60 2gdx s SER 45 Cb -0.00 -0.25 0.34 0.00 0.10 0.00 0.00 66.02 66.20 2gdx s SER 45 CO 0.08 -2.72 0.99 -0.11 0.98 0.00 0.00 173.24 172.46 2gdx n LEU 46 N -3.73 4.62 -4.36 2.42 7.94 -1.26 -4.75 117.00 117.88 2gdx n LEU 46 Ca 0.15 -5.67 -0.21 0.00 -1.11 0.00 0.00 56.01 49.17 2gdx n LEU 46 Cb 0.59 -0.58 -0.08 0.00 0.53 0.00 0.00 43.42 43.88 2gdx n LEU 46 CO 0.45 2.35 -0.14 -0.54 -1.11 0.00 0.00 177.39 178.40 2gdx s LYS 47 N -3.52 1.82 0.35 1.96 -0.14 -1.26 -5.03 119.74 113.92 2gdx s LYS 47 Ca 0.49 -2.08 0.04 0.00 -1.36 0.00 0.00 55.97 53.06 2gdx s LYS 47 Cb 0.28 0.03 0.68 0.00 -1.68 0.00 0.00 37.83 37.14 2gdx s LYS 47 CO -0.14 -0.60 1.97 0.00 -0.76 0.00 0.00 175.35 175.82 2gdx h ALA 48 N 2.02 1.62 -0.72 5.17 0.00 -1.99 -0.51 119.26 124.85 2gdx h ALA 48 Ca -0.28 -0.03 0.06 0.00 0.00 0.00 0.00 54.91 54.65 2gdx h ALA 48 Cb 1.25 -0.23 -0.04 0.00 0.00 0.00 0.00 17.79 18.77 2gdx h ALA 48 CO 0.43 0.29 0.48 1.98 0.00 0.00 0.00 179.25 182.42 2gdx h MET 49 N 0.83 0.76 -0.05 0.00 -1.53 -1.97 0.24 114.93 113.22 2gdx h MET 49 Ca 0.30 -0.05 -0.24 0.00 -3.44 0.00 0.00 59.70 56.27 2gdx h MET 49 Cb 0.13 -0.17 0.01 0.00 -0.55 0.00 0.00 31.60 31.02 2gdx h MET 49 CO -0.09 0.51 -0.94 0.00 0.14 0.00 0.00 176.91 176.53 2gdx h ALA 50 N 1.60 0.25 -0.65 0.39 0.00 -1.41 -2.65 119.26 116.80 2gdx h ALA 50 Ca 0.31 -0.67 -0.05 0.00 0.00 0.00 0.00 54.91 54.50 2gdx h ALA 50 Cb 0.20 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 17.98 2gdx h ALA 50 CO -0.10 0.71 0.22 0.28 0.00 0.00 0.00 179.25 180.36 2gdx h VAL 51 N 0.40 1.25 -0.96 0.00 2.07 -0.86 -0.35 116.25 117.80 2gdx h VAL 51 Ca -0.09 -0.82 0.01 0.00 0.82 0.00 0.00 66.70 66.61 2gdx h VAL 51 Cb 1.57 0.56 -0.05 0.00 -1.52 0.00 0.00 31.29 31.86 2gdx h VAL 51 CO 0.18 0.32 0.64 0.00 0.02 0.00 0.00 177.57 178.73 2gdx h ALA 52 N 1.09 1.32 -0.18 1.67 0.00 -0.96 -1.12 119.26 121.07 2gdx h ALA 52 Ca 0.21 -0.07 -0.12 0.00 0.00 0.00 0.00 54.91 54.93 2gdx h ALA 52 Cb 0.27 -0.39 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 2gdx h ALA 52 CO -0.01 0.63 -0.42 0.00 0.00 0.00 0.00 179.25 179.45 2gdx h ALA 53 N 1.40 0.94 0.08 0.00 0.00 -1.07 -0.22 119.26 120.39 2gdx h ALA 53 Ca 0.35 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.82 2gdx h ALA 53 Cb -0.14 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.55 2gdx h ALA 53 CO -0.08 0.63 -0.04 0.37 0.00 0.00 0.00 179.25 180.14 2gdx h GLN 54 N 0.35 -0.10 -0.24 0.00 4.15 -0.12 -2.99 115.11 116.17 2gdx h GLN 54 Ca 0.03 0.01 -0.15 0.00 0.77 0.00 0.00 58.65 59.30 2gdx h GLN 54 Cb 0.89 0.02 -0.01 0.00 0.21 0.00 0.00 27.48 28.59 2gdx h GLN 54 CO 0.07 0.04 -0.47 0.28 -1.93 0.00 0.00 178.83 176.82 2gdx h VAL 55 N -0.22 1.30 -0.72 2.39 2.07 -1.22 0.26 116.25 120.12 2gdx h VAL 55 Ca -0.01 -1.68 0.15 0.00 0.82 0.00 0.00 66.70 65.98 2gdx h VAL 55 Cb 0.19 1.63 -0.10 0.00 -1.52 0.00 0.00 31.29 31.48 2gdx h VAL 55 CO 0.02 0.53 0.19 -0.74 0.02 0.00 0.00 177.57 177.58 2gdx h HIS 56 N 0.50 0.29 0.00 1.57 2.76 -0.93 -3.39 115.15 115.96 2gdx h HIS 56 Ca 0.03 0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.24 2gdx h HIS 56 Cb 1.01 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.95 2gdx h HIS 56 CO 0.05 -0.06 0.00 0.54 -1.30 0.00 0.00 177.93 177.16 2gdx n ARG 57 N -5.13 0.00 -2.34 5.26 5.12 -1.14 -4.98 116.66 113.44 2gdx n ARG 57 Ca 0.13 0.00 0.01 0.00 -1.93 0.00 0.00 57.85 56.07 2gdx n ARG 57 Cb 0.43 0.00 0.04 0.00 -1.16 0.00 0.00 32.46 31.77 2gdx n ARG 57 CO 0.00 0.00 0.00 0.39 -1.93 0.00 0.00 177.63 176.09 2gdx n GLU 58 N 0.00 1.09 -3.44 5.56 -0.58 -1.24 -5.01 120.64 117.03 2gdx n GLU 58 Ca 0.00 -2.91 -0.18 0.00 -0.42 0.00 0.00 57.16 53.64 2gdx n GLU 58 Cb 0.00 -0.98 0.03 0.00 -0.57 0.00 0.00 31.44 29.91 2gdx n GLU 58 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 2gdx n TYR 59 N -0.22 -2.34 -0.08 -0.32 4.01 0.08 -4.90 117.16 113.38 2gdx n TYR 59 Ca 0.06 0.78 -0.10 0.00 -0.16 0.00 0.00 57.90 58.48 2gdx n TYR 59 Cb 0.92 -3.65 0.05 0.00 -0.31 0.00 0.00 39.34 36.36 2gdx n TYR 59 CO 0.00 0.00 0.00 1.96 -0.46 0.00 0.00 176.86 178.36 2gdx h GLN 60 N -0.80 0.79 0.00 -0.72 4.20 -1.92 -3.46 115.11 113.20 2gdx h GLN 60 Ca -0.46 -0.38 0.00 0.00 0.06 0.00 0.00 58.65 57.87 2gdx h GLN 60 Cb 1.25 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 29.03 2gdx h GLN 60 CO 0.40 1.01 0.00 0.28 -0.67 0.00 0.00 178.83 179.85 2gdx n VAL 61 N -4.07 0.00 0.00 -0.54 0.31 -1.26 -4.73 118.33 108.04 2gdx n VAL 61 Ca -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.32 2gdx n VAL 61 Cb 0.50 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.43 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 0.00 0.65 -2.31 5.55 4.07 -1.26 -4.96 120.64 122.38 2gdx n GLU 62 Ca 0.00 0.00 -0.42 0.00 -0.06 0.00 0.00 57.16 56.68 2gdx n GLU 62 Cb 0.00 0.00 -0.03 0.00 -0.06 0.00 0.00 31.44 31.35 2gdx n GLU 62 CO 0.00 0.00 0.00 -0.48 -0.06 0.00 0.00 177.13 176.59 2gdx s LEU 63 N 0.00 4.40 -1.36 4.31 2.34 -1.26 -4.89 118.68 122.22 2gdx s LEU 63 Ca 0.00 2.22 -0.15 0.00 0.06 0.00 0.00 54.13 56.26 2gdx s LEU 63 Cb 0.00 -3.59 0.01 0.00 -0.56 0.00 0.00 46.19 42.04 2gdx s LEU 63 CO 0.00 -0.50 2.19 -2.65 -1.06 0.00 0.00 176.35 174.34 2gdx n PRO 64 N 3.31 2.65 -1.65 1.48 -0.02 -1.26 -4.92 135.00 134.60 2gdx n PRO 64 Ca 0.08 -2.48 -0.42 0.00 -2.02 0.00 0.00 63.50 58.66 2gdx n PRO 64 Cb 0.44 -3.22 -0.03 0.00 -0.02 0.00 0.00 33.50 30.67 2gdx n PRO 64 CO 0.00 0.00 0.00 -0.48 1.98 0.00 0.00 175.50 177.00 2gdx s LEU 65 N 2.00 4.19 -1.31 2.45 0.05 -1.26 -2.94 118.68 121.87 2gdx s LEU 65 Ca 0.49 2.49 -0.01 0.00 0.05 0.00 0.00 54.13 57.15 2gdx s LEU 65 Cb 0.14 -3.53 -0.00 0.00 -2.05 0.00 0.00 46.19 40.75 2gdx s LEU 65 CO -0.06 -1.28 0.66 1.17 -0.55 0.00 0.00 176.35 176.29 2gdx n LYS 66 N 7.85 -4.46 0.00 1.48 3.00 -1.25 -4.88 118.16 119.90 2gdx n LYS 66 Ca 0.22 0.59 0.00 0.00 -0.00 0.00 0.00 58.31 59.12 2gdx n LYS 66 Cb 0.42 -5.05 0.00 0.00 0.00 0.00 0.00 35.03 30.40 2gdx n LYS 66 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.40 178.95 2gdx n VAL 67 N -4.26 0.00 0.00 3.15 3.14 -1.15 -5.03 118.33 114.17 2gdx n VAL 67 Ca -0.29 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.09 2gdx n VAL 67 Cb 0.68 -0.47 0.00 0.00 -1.06 0.00 0.00 33.84 32.99 2gdx n VAL 67 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 2gdx n LEU 68 N -1.86 0.00 0.01 6.55 4.77 -1.26 -4.99 117.00 120.22 2gdx n LEU 68 Ca 0.00 0.00 -0.12 0.00 -0.03 0.00 0.00 56.01 55.86 2gdx n LEU 68 Cb 0.33 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.32 2gdx n LEU 68 CO 0.00 0.00 0.50 -0.26 -1.33 0.00 0.00 177.39 176.30 2gdx h PHE 69 N 0.00 -0.09 -0.18 -1.77 0.04 -1.90 -3.32 116.94 109.71 2gdx h PHE 69 Ca 0.00 -0.00 -0.52 0.00 2.80 0.00 0.00 57.97 60.25 2gdx h PHE 69 Cb 0.00 0.03 -0.03 0.00 2.20 0.00 0.00 35.95 38.15 2gdx h PHE 69 CO 0.00 0.46 2.18 0.00 -0.60 0.00 0.00 178.31 180.35 2gdx n ALA 70 N -2.48 7.07 -3.03 2.45 0.00 -1.18 -2.68 120.51 120.65 2gdx n ALA 70 Ca -0.08 -3.02 0.05 0.00 0.00 0.00 0.00 53.44 50.38 2gdx n ALA 70 Cb 0.29 -2.91 0.00 0.00 0.00 0.00 0.00 19.45 16.83 2gdx n ALA 70 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 177.50 176.36 2gdx s GLN 71 N 1.24 0.02 -0.42 0.00 2.00 -1.25 -3.95 119.66 117.29 2gdx s GLN 71 Ca 0.67 0.01 -0.05 0.00 -2.00 0.00 0.00 55.36 53.99 2gdx s GLN 71 Cb 0.24 0.01 -0.11 0.00 0.80 0.00 0.00 33.01 33.94 2gdx s GLN 71 CO -0.05 -0.03 2.27 -2.30 -0.50 0.00 0.00 175.29 174.68 2gdx n PRO 72 N 4.65 1.63 -2.93 1.67 -0.02 -1.26 -3.99 135.00 134.75 2gdx n PRO 72 Ca 0.09 -0.99 -0.13 0.00 -2.02 0.00 0.00 63.50 60.45 2gdx n PRO 72 Cb 0.60 -2.09 0.04 0.00 -0.02 0.00 0.00 33.50 32.03 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 3.34 -0.06 0.30 3.45 -1.04 -1.26 -5.00 114.28 114.01 2gdx n THR 73 Ca 0.35 -2.87 0.18 0.00 -2.04 0.00 0.00 64.05 59.67 2gdx n THR 73 Cb 0.37 0.71 0.91 0.00 -1.82 0.00 0.00 70.33 70.50 2gdx n THR 73 CO 0.00 0.00 0.00 0.16 -0.64 0.00 0.00 175.07 174.59 2gdx h ILE 74 N 2.11 0.17 -0.88 12.58 3.07 -1.88 -0.61 117.51 132.07 2gdx h ILE 74 Ca -0.02 -0.31 -0.02 0.00 1.55 0.00 0.00 64.86 66.06 2gdx h ILE 74 Cb 1.05 1.26 -0.04 0.00 -0.27 0.00 0.00 36.82 38.82 2gdx h ILE 74 CO 0.29 0.03 0.48 0.07 -1.05 0.00 0.00 178.15 177.97 2gdx h LYS 75 N 0.00 1.22 -0.33 0.16 2.10 -1.94 0.08 116.57 117.86 2gdx h LYS 75 Ca -0.00 -0.14 -0.17 0.00 -2.00 0.00 0.00 60.65 58.33 2gdx h LYS 75 Cb 0.26 -0.24 -0.00 0.00 -0.90 0.00 0.00 32.23 31.34 2gdx h LYS 75 CO 0.00 0.90 -0.47 0.00 -2.00 0.00 0.00 179.45 177.88 2gdx h ALA 76 N 1.29 0.53 0.00 0.07 0.00 -1.54 -2.69 119.26 116.92 2gdx h ALA 76 Ca 0.31 -0.49 -0.07 0.00 0.00 0.00 0.00 54.91 54.66 2gdx h ALA 76 Cb 0.03 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.71 2gdx h ALA 76 CO -0.05 0.68 -0.34 -0.07 0.00 0.00 0.00 179.25 179.47 2gdx h LEU 77 N 0.71 0.00 -1.79 0.00 3.38 -1.43 0.38 115.31 116.56 2gdx h LEU 77 Ca 0.04 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.00 2gdx h LEU 77 Cb 1.07 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.82 2gdx h LEU 77 CO 0.11 0.34 -0.06 0.00 0.09 0.00 0.00 178.44 178.92 2gdx h ALA 78 N 1.66 1.06 0.00 1.53 0.00 -0.64 -1.02 119.26 121.84 2gdx h ALA 78 Ca -0.00 -0.05 -0.30 0.00 0.00 0.00 0.00 54.91 54.55 2gdx h ALA 78 Cb 0.90 -0.01 -0.05 0.00 0.00 0.00 0.00 17.79 18.63 2gdx h ALA 78 CO 0.04 0.07 -2.14 0.00 0.00 0.00 0.00 179.25 177.22 2gdx n GLN 79 N -3.24 0.52 0.00 0.00 10.64 -1.03 -4.37 117.38 119.91 2gdx n GLN 79 Ca -0.01 0.11 -0.01 0.00 -1.83 0.00 0.00 57.00 55.27 2gdx n GLN 79 Cb 0.27 -1.40 -0.00 0.00 -0.86 0.00 0.00 30.24 28.24 2gdx n GLN 79 CO 0.00 0.00 0.00 1.88 -1.83 0.00 0.00 177.06 177.11 2gdx h TYR 80 N 0.00 -0.05 0.00 2.61 0.05 -0.89 -3.36 116.97 115.32 2gdx h TYR 80 Ca -0.45 -0.00 -0.07 0.00 0.05 0.00 0.00 58.73 58.26 2gdx h TYR 80 Cb 1.70 0.02 -0.01 0.00 1.01 0.00 0.00 36.73 39.45 2gdx h TYR 80 CO 0.02 -0.03 -0.32 -0.24 -1.05 0.00 0.00 178.16 176.54 2gdx h VAL 81 N -0.47 0.73 -0.43 -2.88 3.04 -1.43 -3.06 116.25 111.76 2gdx h VAL 81 Ca -0.01 -1.43 -0.25 0.00 -1.01 0.00 0.00 66.70 64.00 2gdx h VAL 81 Cb 0.04 1.92 -0.13 0.00 -2.01 0.00 0.00 31.29 31.12 2gdx h VAL 81 CO 0.01 0.32 0.32 0.00 -1.01 0.00 0.00 177.57 177.21 2gdx n ALA 82 N -2.26 4.28 0.22 3.17 0.00 -0.60 -4.27 120.51 121.05 2gdx n ALA 82 Ca 0.00 -1.33 0.07 0.00 0.00 0.00 0.00 53.44 52.18 2gdx n ALA 82 Cb 0.50 -1.25 0.52 0.00 0.00 0.00 0.00 19.45 19.23 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 0.65 0.96 -2.28 0.00 1.35 -1.68 -3.09 112.91 108.82 2gdx h THR 83 Ca 0.27 -0.87 -0.62 0.00 -0.55 0.00 0.00 66.41 64.64 2gdx h THR 83 Cb 1.46 1.49 -0.40 0.00 -1.73 0.00 0.00 68.15 68.98 2gdx h THR 83 CO 0.55 0.23 -0.43 0.54 -0.25 0.00 0.00 175.52 176.17 2gdx n ARG 84 N -3.96 2.85 0.00 4.72 5.12 -1.26 -5.16 116.66 118.96 2gdx n ARG 84 Ca -0.02 -4.68 0.07 0.00 -1.93 0.00 0.00 57.85 51.29 2gdx n ARG 84 Cb 0.31 -2.29 0.40 0.00 -1.16 0.00 0.00 32.46 29.73 2gdx n ARG 84 CO 0.00 0.00 0.00 0.43 -1.93 0.00 0.00 177.63 176.13