#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 2.01 3.03 3.03 0.00 -1.26 -5.10 105.19 106.90 2gdx n GLY 2 Ca 0.00 -1.34 -0.23 0.00 0.00 0.00 0.00 46.02 44.45 2gdx n GLY 2 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2gdx s VAL 3 N 0.00 1.01 0.00 1.61 1.01 -1.26 -5.03 120.40 117.74 2gdx s VAL 3 Ca 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 61.98 61.53 2gdx s VAL 3 Cb 0.00 -0.91 0.00 0.00 0.00 0.00 0.00 36.38 35.47 2gdx s VAL 3 CO 0.00 0.31 0.00 0.41 0.00 0.00 0.00 175.10 175.82 2gdx n THR 4 N 3.48 0.00 -2.72 3.92 -1.04 -1.26 -4.78 114.28 111.88 2gdx n THR 4 Ca -0.20 0.00 -0.42 0.00 -2.04 0.00 0.00 64.05 61.39 2gdx n THR 4 Cb 0.53 0.00 -0.03 0.00 -1.82 0.00 0.00 70.33 69.01 2gdx n THR 4 CO 0.00 0.00 0.00 -0.70 -0.64 0.00 0.00 175.07 173.73 2gdx s GLU 5 N -0.12 3.23 0.43 -2.82 -6.30 -1.26 -3.98 118.70 107.87 2gdx s GLU 5 Ca 0.00 -0.73 0.23 0.00 -2.50 0.00 0.00 54.97 51.97 2gdx s GLU 5 Cb 0.00 -4.38 0.46 0.00 0.00 0.00 0.00 34.13 30.21 2gdx s GLU 5 CO 0.00 -1.97 1.64 0.00 0.02 0.00 0.00 175.26 174.95 2gdx h ALA 6 N 9.70 0.95 0.00 6.30 0.00 -1.88 -3.47 119.26 130.85 2gdx h ALA 6 Ca -0.20 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.62 2gdx h ALA 6 Cb 1.05 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.83 2gdx h ALA 6 CO 1.24 0.12 0.00 1.04 0.00 0.00 0.00 179.25 181.65 2gdx n GLN 7 N -3.14 0.00 -1.68 0.00 1.13 -1.26 -4.70 117.38 107.74 2gdx n GLN 7 Ca 0.03 0.00 -0.41 0.00 -1.94 0.00 0.00 57.00 54.68 2gdx n GLN 7 Cb 0.53 0.00 -0.03 0.00 0.11 0.00 0.00 30.24 30.85 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 0.00 2.94 -0.30 1.08 9.36 -1.26 -4.24 117.16 124.73 2gdx n TYR 8 Ca 0.00 -2.28 0.00 0.00 3.32 0.00 0.00 57.90 58.94 2gdx n TYR 8 Cb 0.00 -2.25 0.00 0.00 -0.63 0.00 0.00 39.34 36.46 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 6.03 0.39 -2.88 2.97 3.14 -1.26 -0.00 118.33 126.71 2gdx n VAL 9 Ca 0.50 -0.54 -0.43 0.00 -2.96 0.00 0.00 64.34 60.90 2gdx n VAL 9 Cb 0.42 0.94 -0.05 0.00 -1.06 0.00 0.00 33.84 34.09 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 -0.39 3.25 0.94 1.55 0.00 -1.26 -4.83 121.76 121.03 2gdx s ALA 10 Ca 0.00 -0.93 -0.04 0.00 0.00 0.00 0.00 51.96 50.99 2gdx s ALA 10 Cb 0.00 -3.58 0.05 0.00 0.00 0.00 0.00 23.12 19.59 2gdx s ALA 10 CO 0.00 -2.04 0.32 -2.30 0.00 0.00 0.00 175.76 171.73 2gdx n PRO 11 N 7.02 -0.23 -0.01 0.00 -0.02 -1.26 -5.03 135.00 135.47 2gdx n PRO 11 Ca 0.04 -0.52 -0.01 0.00 -2.02 0.00 0.00 63.50 60.98 2gdx n PRO 11 Cb 0.48 -0.32 -0.01 0.00 -0.02 0.00 0.00 33.50 33.64 2gdx n PRO 11 CO 0.00 0.00 0.00 0.25 1.98 0.00 0.00 175.50 177.73 2gdx n THR 12 N -2.37 0.08 -3.95 3.45 -2.24 -1.26 -5.02 114.28 102.97 2gdx n THR 12 Ca 0.04 -0.02 -0.22 0.00 -2.27 0.00 0.00 64.05 61.58 2gdx n THR 12 Cb 0.14 -1.44 -0.02 0.00 -2.10 0.00 0.00 70.33 66.91 2gdx n THR 12 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 2gdx s ASN 13 N -5.05 6.32 0.22 3.42 3.84 -1.26 -5.01 114.94 117.42 2gdx s ASN 13 Ca -0.02 0.09 -0.09 0.00 0.21 0.00 0.00 52.86 53.05 2gdx s ASN 13 Cb 0.01 -1.87 0.17 0.00 -0.55 0.00 0.00 41.25 39.01 2gdx s ASN 13 CO 0.03 -0.06 1.87 0.00 -2.79 0.00 0.00 177.10 176.15 2gdx h ALA 14 N 1.28 1.02 -0.74 1.71 0.00 -1.99 -2.32 119.26 118.22 2gdx h ALA 14 Ca -0.52 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.26 2gdx h ALA 14 Cb 1.23 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.66 2gdx h ALA 14 CO 0.62 0.46 0.22 0.28 0.00 0.00 0.00 179.25 180.83 2gdx h VAL 15 N 1.09 1.26 -0.80 0.00 2.07 -1.99 0.86 116.25 118.75 2gdx h VAL 15 Ca 0.29 -0.92 0.06 0.00 0.82 0.00 0.00 66.70 66.94 2gdx h VAL 15 Cb -0.08 0.46 -0.06 0.00 -1.52 0.00 0.00 31.29 30.09 2gdx h VAL 15 CO -0.06 0.36 0.49 -0.33 0.02 0.00 0.00 177.57 178.06 2gdx h GLU 16 N 1.10 0.88 -0.01 1.57 5.08 -1.83 -2.28 114.58 119.10 2gdx h GLU 16 Ca 0.24 -0.05 -0.17 0.00 -1.00 0.00 0.00 59.36 58.37 2gdx h GLU 16 Cb 0.32 -0.20 -0.02 0.00 0.50 0.00 0.00 28.75 29.35 2gdx h GLU 16 CO -0.01 0.59 -0.78 0.77 -1.00 0.00 0.00 179.01 178.57 2gdx h SER 17 N 0.91 0.12 0.55 1.42 0.02 -0.88 -2.95 113.55 112.74 2gdx h SER 17 Ca 0.35 -0.09 -0.03 0.00 -0.84 0.00 0.00 61.79 61.18 2gdx h SER 17 Cb 0.14 -0.04 0.01 0.00 0.14 0.00 0.00 62.40 62.65 2gdx h SER 17 CO -0.16 0.85 -0.26 0.11 -1.14 0.00 0.00 176.83 176.23 2gdx h LYS 18 N 0.06 -0.71 -0.14 3.45 1.79 -0.28 -0.14 116.57 120.60 2gdx h LYS 18 Ca -0.02 0.05 -0.09 0.00 -2.18 0.00 0.00 60.65 58.41 2gdx h LYS 18 Cb 1.38 0.16 -0.01 0.00 -1.58 0.00 0.00 32.23 32.17 2gdx h LYS 18 CO 0.11 -0.43 -0.32 -0.07 -1.08 0.00 0.00 179.45 177.67 2gdx h LEU 19 N -0.85 0.28 0.26 2.94 3.38 -1.59 -2.04 115.31 117.70 2gdx h LEU 19 Ca -0.08 -0.10 -0.01 0.00 0.09 0.00 0.00 57.88 57.79 2gdx h LEU 19 Cb 0.61 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.28 2gdx h LEU 19 CO 0.12 0.59 -0.13 0.00 0.09 0.00 0.00 178.44 179.11 2gdx h ALA 20 N 1.43 -0.35 -0.10 1.53 0.00 -1.36 -0.27 119.26 120.14 2gdx h ALA 20 Ca 0.03 -0.09 0.03 0.00 0.00 0.00 0.00 54.91 54.88 2gdx h ALA 20 Cb 0.68 0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.58 2gdx h ALA 20 CO 0.05 -0.68 -0.09 0.93 0.00 0.00 0.00 179.25 179.46 2gdx h GLU 21 N -0.40 -0.10 0.24 0.00 4.39 -0.82 -0.34 114.58 117.55 2gdx h GLU 21 Ca -0.04 0.01 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 2gdx h GLU 21 Cb 0.30 0.02 -0.00 0.00 -0.10 0.00 0.00 28.75 28.97 2gdx h GLU 21 CO 0.06 -0.07 -0.15 0.82 -1.16 0.00 0.00 179.01 178.51 2gdx h ILE 22 N -0.11 0.69 -0.54 3.13 2.04 -1.31 -2.17 117.51 119.24 2gdx h ILE 22 Ca 0.07 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.89 2gdx h ILE 22 Cb 0.21 0.69 -0.02 0.00 -0.74 0.00 0.00 36.82 36.96 2gdx h ILE 22 CO -0.17 0.00 0.17 -0.50 0.00 0.00 0.00 178.15 177.65 2gdx h TRP 23 N -0.37 0.87 -0.52 1.37 4.06 -0.91 -1.09 115.95 119.36 2gdx h TRP 23 Ca -0.02 -0.09 0.00 0.00 2.06 0.00 0.00 58.89 60.84 2gdx h TRP 23 Cb 0.31 -0.25 -0.03 0.00 -1.00 0.00 0.00 29.16 28.19 2gdx h TRP 23 CO -0.09 0.74 0.34 1.49 -3.56 0.00 0.00 178.44 177.36 2gdx h GLU 24 N 0.75 0.69 0.00 0.49 4.57 -0.98 0.42 114.58 120.52 2gdx h GLU 24 Ca 0.17 -0.05 -0.02 0.00 -1.18 0.00 0.00 59.36 58.29 2gdx h GLU 24 Cb 0.28 -0.15 -0.00 0.00 -0.16 0.00 0.00 28.75 28.72 2gdx h GLU 24 CO -0.00 0.47 -0.23 0.07 -1.18 0.00 0.00 179.01 178.13 2gdx h ARG 25 N 0.70 0.00 0.00 1.92 0.11 -1.20 0.17 114.38 116.09 2gdx h ARG 25 Ca 0.19 0.00 -0.31 0.00 0.10 0.00 0.00 59.98 59.96 2gdx h ARG 25 Cb -0.07 0.00 -0.05 0.00 1.11 0.00 0.00 29.97 30.97 2gdx h ARG 25 CO -0.04 0.07 -1.87 0.28 0.10 0.00 0.00 179.97 178.51 2gdx n VAL 26 N -3.05 1.52 -0.02 0.08 0.31 -0.43 -4.80 118.33 111.93 2gdx n VAL 26 Ca 0.03 -0.18 -0.02 0.00 -0.01 0.00 0.00 64.34 64.16 2gdx n VAL 26 Cb 0.57 -2.03 -0.03 0.00 -0.91 0.00 0.00 33.84 31.44 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 -4.35 0.44 0.00 7.52 7.94 0.13 -4.85 117.00 123.84 2gdx n LEU 27 Ca -0.40 -0.00 0.00 0.00 -1.11 0.00 0.00 56.01 54.50 2gdx n LEU 27 Cb 0.74 0.05 0.00 0.00 0.53 0.00 0.00 43.42 44.74 2gdx n LEU 27 CO 0.10 0.15 0.40 0.61 -1.11 0.00 0.00 177.39 177.55 2gdx n GLY 28 N 2.87 -2.68 5.00 -3.96 0.00 0.13 -4.78 105.19 101.76 2gdx n GLY 28 Ca -0.06 0.04 0.00 0.00 0.00 0.00 0.00 46.02 46.00 2gdx n GLY 28 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2gdx n VAL 29 N -1.47 0.00 0.08 1.61 0.31 0.60 -3.95 118.33 115.51 2gdx n VAL 29 Ca 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2gdx n VAL 29 Cb 0.00 0.00 0.29 0.00 -0.91 0.00 0.00 33.84 33.22 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 0.29 0.00 4.52 0.02 -1.87 -3.48 113.55 113.04 2gdx h SER 30 Ca 0.00 -0.09 0.00 0.00 -0.84 0.00 0.00 61.79 60.86 2gdx h SER 30 Cb 0.00 -0.08 0.00 0.00 0.14 0.00 0.00 62.40 62.46 2gdx h SER 30 CO 0.00 0.55 0.00 0.61 -1.14 0.00 0.00 176.83 176.85 2gdx n GLY 31 N -0.53 4.00 3.94 -3.77 0.00 -1.25 -4.35 105.19 103.23 2gdx n GLY 31 Ca -0.01 -0.82 -0.20 0.00 0.00 0.00 0.00 46.02 44.99 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 0.00 2.57 0.20 -0.61 -4.36 -1.26 -4.68 121.20 113.06 2gdx s ILE 32 Ca 0.00 -1.21 -0.22 0.00 -0.26 0.00 0.00 60.65 58.96 2gdx s ILE 32 Cb 0.00 -2.78 0.05 0.00 1.25 0.00 0.00 42.46 40.98 2gdx s ILE 32 CO 0.00 0.00 0.63 -0.83 0.24 0.00 0.00 174.94 174.98 2gdx s GLY 33 N -4.29 -0.42 0.00 6.27 0.00 -1.26 -4.56 107.32 103.07 2gdx s GLY 33 Ca 0.51 0.19 0.25 0.00 0.00 0.00 0.00 44.72 45.67 2gdx s GLY 33 CO 0.30 0.05 1.37 1.39 0.00 0.00 0.00 173.10 176.21 2gdx n ILE 34 N -0.40 0.00 0.00 0.90 2.08 0.99 -4.10 119.36 118.84 2gdx n ILE 34 Ca -0.13 -0.08 -0.22 0.00 0.56 0.00 0.00 62.75 62.89 2gdx n ILE 34 Cb 0.63 0.51 -0.14 0.00 -0.75 0.00 0.00 39.64 39.90 2gdx n ILE 34 CO 0.00 0.00 0.00 0.17 0.56 0.00 0.00 176.55 177.28 2gdx h LEU 35 N 0.73 0.38 -7.04 1.39 -0.00 -1.81 -3.38 115.31 105.57 2gdx h LEU 35 Ca 0.00 -0.85 0.25 0.00 -0.00 0.00 0.00 57.88 57.28 2gdx h LEU 35 Cb 0.53 -0.12 -0.18 0.00 -0.00 0.00 0.00 40.66 40.89 2gdx h LEU 35 CO 0.00 1.67 0.79 -0.62 -0.00 0.00 0.00 178.44 180.29 2gdx s ASP 36 N -7.04 -0.14 0.00 0.17 2.15 -1.26 -4.87 116.67 105.68 2gdx s ASP 36 Ca -0.21 -0.02 -0.29 0.00 0.43 0.00 0.00 52.55 52.46 2gdx s ASP 36 Cb 0.05 0.16 0.10 0.00 -0.30 0.00 0.00 42.92 42.94 2gdx s ASP 36 CO 0.76 -0.27 1.02 0.21 -0.17 0.00 0.00 175.17 176.72 2gdx s ASN 37 N -2.32 -0.23 0.32 -0.34 3.84 -1.26 -4.12 114.94 110.84 2gdx s ASN 37 Ca 0.10 -0.13 0.17 0.00 0.21 0.00 0.00 52.86 53.21 2gdx s ASN 37 Cb -0.00 0.34 0.30 0.00 -0.55 0.00 0.00 41.25 41.33 2gdx s ASN 37 CO -0.05 -0.58 1.55 2.19 -2.79 0.00 0.00 177.10 177.42 2gdx h PHE 38 N 2.00 0.00 0.06 0.43 -5.15 -1.96 -3.28 116.94 109.04 2gdx h PHE 38 Ca -0.21 0.00 -0.31 0.00 -0.20 0.00 0.00 57.97 57.25 2gdx h PHE 38 Cb 1.22 0.00 -0.03 0.00 0.22 0.00 0.00 35.95 37.36 2gdx h PHE 38 CO 0.30 0.43 -1.69 0.35 -2.00 0.00 0.00 178.31 175.70 2gdx h PHE 39 N 0.00 0.22 -0.23 6.09 3.57 -1.96 -3.29 116.94 121.33 2gdx h PHE 39 Ca -0.00 -0.16 -0.13 0.00 3.53 0.00 0.00 57.97 61.20 2gdx h PHE 39 Cb 1.20 -0.01 -0.07 0.00 2.79 0.00 0.00 35.95 39.86 2gdx h PHE 39 CO 0.00 1.28 0.17 1.04 -2.23 0.00 0.00 178.31 178.57 2gdx n GLN 40 N -3.26 1.33 0.00 1.11 6.02 -1.24 -4.22 117.38 117.12 2gdx n GLN 40 Ca -0.19 -0.72 0.00 0.00 -0.01 0.00 0.00 57.00 56.08 2gdx n GLN 40 Cb 1.04 -1.28 0.00 0.00 1.02 0.00 0.00 30.24 31.02 2gdx n GLN 40 CO 0.00 0.00 0.00 0.44 -1.01 0.00 0.00 177.06 176.49 2gdx n ILE 41 N 0.41 0.00 -1.39 5.09 -5.35 -1.25 -2.55 119.36 114.33 2gdx n ILE 41 Ca 0.14 0.00 -0.27 0.00 -0.27 0.00 0.00 62.75 62.35 2gdx n ILE 41 Cb 0.69 0.00 -0.08 0.00 -1.74 0.00 0.00 39.64 38.51 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 0.00 4.05 2.41 3.28 0.00 -1.26 -3.89 105.19 109.77 2gdx n GLY 42 Ca 0.00 -1.62 -0.14 0.00 0.00 0.00 0.00 46.02 44.26 2gdx n GLY 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2gdx n GLY 43 N 2.12 2.69 3.74 -0.02 0.00 -1.24 -5.04 105.19 107.45 2gdx n GLY 43 Ca 0.56 -1.52 -0.41 0.00 0.00 0.00 0.00 46.02 44.64 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 -2.75 3.48 0.80 1.61 -3.43 -1.26 -4.57 115.29 109.16 2gdx s HIS 44 Ca 0.34 1.48 -0.11 0.00 -0.80 0.00 0.00 55.06 55.98 2gdx s HIS 44 Cb 0.40 -3.38 0.09 0.00 -1.43 0.00 0.00 32.58 28.26 2gdx s HIS 44 CO -0.03 -1.01 1.15 -1.12 -2.00 0.00 0.00 174.74 171.73 2gdx s SER 45 N 0.04 4.38 -1.17 7.38 0.01 -1.26 -4.98 113.70 118.10 2gdx s SER 45 Ca 0.52 0.57 -0.06 0.00 1.31 0.00 0.00 55.95 58.29 2gdx s SER 45 Cb -0.32 -1.04 0.24 0.00 0.21 0.00 0.00 66.02 65.12 2gdx s SER 45 CO 0.36 -1.94 1.76 -0.11 0.41 0.00 0.00 173.24 173.72 2gdx n LEU 46 N -3.25 6.79 -4.50 2.44 7.94 -1.26 -4.67 117.00 120.49 2gdx n LEU 46 Ca 0.09 -5.00 -0.23 0.00 -1.11 0.00 0.00 56.01 49.76 2gdx n LEU 46 Cb 0.61 -1.34 -0.10 0.00 0.53 0.00 0.00 43.42 43.11 2gdx n LEU 46 CO 0.53 1.66 -0.27 -0.54 -1.11 0.00 0.00 177.39 177.67 2gdx s LYS 47 N -1.65 1.75 0.45 1.96 3.01 -1.26 -5.03 119.74 118.97 2gdx s LYS 47 Ca 0.37 -1.99 0.13 0.00 -1.01 0.00 0.00 55.97 53.48 2gdx s LYS 47 Cb 0.10 -1.02 1.00 0.00 -1.01 0.00 0.00 37.83 36.90 2gdx s LYS 47 CO 0.03 -0.19 2.01 0.00 0.51 0.00 0.00 175.35 177.71 2gdx h ALA 48 N 2.00 1.72 -0.53 5.17 0.00 -2.00 -1.03 119.26 124.60 2gdx h ALA 48 Ca -0.41 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.37 2gdx h ALA 48 Cb 1.25 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.97 2gdx h ALA 48 CO 0.71 0.21 0.33 1.98 0.00 0.00 0.00 179.25 182.48 2gdx h MET 49 N 0.09 0.70 -0.22 0.00 -1.53 -1.95 -0.09 114.93 111.92 2gdx h MET 49 Ca 0.02 -0.05 -0.10 0.00 -3.44 0.00 0.00 59.70 56.13 2gdx h MET 49 Cb 0.24 -0.15 -0.00 0.00 -0.55 0.00 0.00 31.60 31.14 2gdx h MET 49 CO 0.01 0.48 -0.25 0.00 0.14 0.00 0.00 176.91 177.30 2gdx h ALA 50 N 1.64 0.32 -0.58 0.39 0.00 -1.46 -2.43 119.26 117.14 2gdx h ALA 50 Ca 0.19 -0.38 0.02 0.00 0.00 0.00 0.00 54.91 54.74 2gdx h ALA 50 Cb -0.05 -0.07 -0.04 0.00 0.00 0.00 0.00 17.79 17.64 2gdx h ALA 50 CO -0.04 0.30 0.36 0.28 0.00 0.00 0.00 179.25 180.15 2gdx h VAL 51 N 0.24 1.09 -0.65 0.00 2.07 -1.14 -1.79 116.25 116.07 2gdx h VAL 51 Ca 0.03 -0.25 0.04 0.00 0.82 0.00 0.00 66.70 67.34 2gdx h VAL 51 Cb 0.81 0.31 -0.04 0.00 -1.52 0.00 0.00 31.29 30.86 2gdx h VAL 51 CO 0.06 0.13 0.43 0.00 0.02 0.00 0.00 177.57 178.21 2gdx h ALA 52 N 1.24 1.66 0.09 1.67 0.00 -0.96 -0.66 119.26 122.29 2gdx h ALA 52 Ca 0.23 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 55.10 2gdx h ALA 52 Cb -0.01 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 17.57 2gdx h ALA 52 CO -0.09 0.27 -0.04 0.00 0.00 0.00 0.00 179.25 179.39 2gdx h ALA 53 N 1.63 -0.12 -0.15 0.00 0.00 -0.83 -0.08 119.26 119.70 2gdx h ALA 53 Ca 0.26 -0.12 -0.10 0.00 0.00 0.00 0.00 54.91 54.95 2gdx h ALA 53 Cb 0.09 0.05 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 2gdx h ALA 53 CO -0.07 -0.46 -0.34 -0.56 0.00 0.00 0.00 179.25 177.81 2gdx h GLN 54 N -0.33 0.31 -0.25 0.00 3.07 -1.09 0.51 115.11 117.34 2gdx h GLN 54 Ca -0.01 -0.13 -0.09 0.00 0.09 0.00 0.00 58.65 58.51 2gdx h GLN 54 Cb 0.28 -0.01 -0.01 0.00 0.08 0.00 0.00 27.48 27.82 2gdx h GLN 54 CO 0.02 0.62 -0.19 0.28 0.09 0.00 0.00 178.83 179.66 2gdx h VAL 55 N 0.27 1.31 0.00 1.86 2.07 -1.05 0.12 116.25 120.83 2gdx h VAL 55 Ca 0.03 -1.32 -0.10 0.00 0.82 0.00 0.00 66.70 66.14 2gdx h VAL 55 Cb 0.74 1.61 -0.01 0.00 -1.52 0.00 0.00 31.29 32.11 2gdx h VAL 55 CO 0.06 0.41 -0.46 -0.74 0.02 0.00 0.00 177.57 176.86 2gdx h HIS 56 N 0.29 0.00 0.05 1.57 -0.00 -0.80 -2.87 115.15 113.39 2gdx h HIS 56 Ca 0.05 0.00 -0.23 0.00 -0.00 0.00 0.00 60.37 60.19 2gdx h HIS 56 Cb 0.72 0.00 -0.01 0.00 -0.00 0.00 0.00 27.41 28.12 2gdx h HIS 56 CO 0.07 0.46 -1.06 -0.09 -0.00 0.00 0.00 177.93 177.31 2gdx h ARG 57 N 0.00 0.16 0.00 5.26 1.12 -0.79 -3.47 114.38 116.65 2gdx h ARG 57 Ca -0.00 -0.24 0.00 0.00 -1.11 0.00 0.00 59.98 58.63 2gdx h ARG 57 Cb 0.93 0.08 0.00 0.00 -0.01 0.00 0.00 29.97 30.97 2gdx h ARG 57 CO 0.06 1.07 0.00 0.39 -3.11 0.00 0.00 179.97 178.38 2gdx n GLU 58 N -3.50 -0.96 -3.58 0.20 -0.58 0.39 -4.90 120.64 107.71 2gdx n GLU 58 Ca -0.04 0.24 -0.06 0.00 -0.42 0.00 0.00 57.16 56.88 2gdx n GLU 58 Cb 0.94 -3.98 -0.03 0.00 -0.57 0.00 0.00 31.44 27.80 2gdx n GLU 58 CO 0.00 0.00 0.00 0.71 -0.48 0.00 0.00 177.13 177.36 2gdx s TYR 59 N -1.53 -0.21 0.00 -0.32 2.02 -1.22 -5.05 117.35 111.03 2gdx s TYR 59 Ca 0.00 0.22 0.00 0.00 -0.37 0.00 0.00 57.07 56.92 2gdx s TYR 59 Cb 0.00 0.50 0.00 0.00 -0.40 0.00 0.00 41.96 42.06 2gdx s TYR 59 CO 0.00 -0.28 0.00 0.94 -1.57 0.00 0.00 175.55 174.64 2gdx n GLN 60 N 0.13 0.00 0.00 -0.62 -0.06 -1.26 -4.83 117.38 110.74 2gdx n GLN 60 Ca -0.04 0.00 0.00 0.00 -2.00 0.00 0.00 57.00 54.96 2gdx n GLN 60 Cb 0.59 -0.41 0.00 0.00 -4.06 0.00 0.00 30.24 26.36 2gdx n GLN 60 CO 0.00 0.00 0.00 0.28 -0.20 0.00 0.00 177.06 177.14 2gdx n VAL 61 N -1.17 0.00 0.00 1.69 0.31 -1.26 -3.86 118.33 114.05 2gdx n VAL 61 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2gdx n VAL 61 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 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 0.00 -3.61 5.55 0.00 -1.26 -5.09 120.64 116.23 2gdx n GLU 62 Ca 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 57.16 56.76 2gdx n GLU 62 Cb 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 31.44 31.33 2gdx n GLU 62 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.13 176.62 2gdx s LEU 63 N 0.00 4.90 -0.64 4.31 1.43 -1.25 -5.05 118.68 122.38 2gdx s LEU 63 Ca 0.00 -1.23 -0.20 0.00 -1.03 0.00 0.00 54.13 51.67 2gdx s LEU 63 Cb 0.00 -2.00 0.10 0.00 0.03 0.00 0.00 46.19 44.32 2gdx s LEU 63 CO 0.00 -0.45 0.81 -2.16 0.23 0.00 0.00 176.35 174.78 2gdx s PRO 64 N 1.49 3.11 0.42 1.29 0.04 -1.26 -4.90 135.00 135.19 2gdx s PRO 64 Ca 0.02 -1.21 0.23 0.00 0.04 0.00 0.00 61.00 60.08 2gdx s PRO 64 Cb -0.21 -4.29 0.37 0.00 0.04 0.00 0.00 34.50 30.41 2gdx s PRO 64 CO 0.04 -1.64 1.62 -0.07 0.04 0.00 0.00 177.00 176.99 2gdx h LEU 65 N 10.41 0.00 -6.69 -3.56 3.38 -1.94 -3.36 115.31 113.54 2gdx h LEU 65 Ca -0.26 0.00 0.01 0.00 0.09 0.00 0.00 57.88 57.71 2gdx h LEU 65 Cb 1.08 0.00 -0.24 0.00 0.09 0.00 0.00 40.66 41.59 2gdx h LEU 65 CO 1.12 0.00 -0.28 -0.75 0.09 0.00 0.00 178.44 178.63 2gdx s LYS 66 N -3.20 0.48 0.13 1.13 2.20 -1.26 -4.64 119.74 114.58 2gdx s LYS 66 Ca 0.07 1.10 0.00 0.00 -0.36 0.00 0.00 55.97 56.78 2gdx s LYS 66 Cb 0.06 0.46 0.00 0.00 -1.51 0.00 0.00 37.83 36.84 2gdx s LYS 66 CO 0.66 -0.39 0.00 1.55 -0.36 0.00 0.00 175.35 176.82 2gdx n VAL 67 N 5.42 0.00 0.00 4.02 3.14 -1.26 -5.02 118.33 124.62 2gdx n VAL 67 Ca -0.07 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.31 2gdx n VAL 67 Cb 0.50 0.00 0.00 0.00 -1.06 0.00 0.00 33.84 33.28 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 -2.81 0.00 -0.02 6.55 4.77 -1.26 -4.70 117.00 119.53 2gdx n LEU 68 Ca 0.00 0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2gdx n LEU 68 Cb 0.00 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.09 2gdx n LEU 68 CO 0.00 0.00 -0.03 -0.26 -1.33 0.00 0.00 177.39 175.77 2gdx h PHE 69 N 0.00 0.00 -0.95 -1.77 0.04 -1.90 -3.43 116.94 108.94 2gdx h PHE 69 Ca 0.00 0.00 -0.50 0.00 2.80 0.00 0.00 57.97 60.27 2gdx h PHE 69 Cb 0.00 0.00 -0.08 0.00 2.20 0.00 0.00 35.95 38.07 2gdx h PHE 69 CO 0.00 0.00 1.30 0.00 -0.60 0.00 0.00 178.31 179.01 2gdx s ALA 70 N -2.89 2.41 -0.34 2.45 0.00 -1.25 -3.81 121.76 118.33 2gdx s ALA 70 Ca -0.01 -2.08 -0.08 0.00 0.00 0.00 0.00 51.96 49.79 2gdx s ALA 70 Cb 0.00 -4.55 0.20 0.00 0.00 0.00 0.00 23.12 18.77 2gdx s ALA 70 CO 0.02 -4.01 1.06 -1.14 0.00 0.00 0.00 175.76 171.69 2gdx s GLN 71 N 5.59 0.22 -0.57 0.00 2.00 -1.06 -4.02 119.66 121.82 2gdx s GLN 71 Ca 0.55 -0.15 -0.25 0.00 -2.00 0.00 0.00 55.36 53.51 2gdx s GLN 71 Cb -0.02 0.01 -0.22 0.00 0.80 0.00 0.00 33.01 33.58 2gdx s GLN 71 CO -0.05 -0.29 1.83 -2.30 -0.50 0.00 0.00 175.29 173.98 2gdx n PRO 72 N 3.16 1.03 0.00 1.67 -0.02 -1.26 -2.57 135.00 137.01 2gdx n PRO 72 Ca 0.09 -1.62 0.00 0.00 -2.02 0.00 0.00 63.50 59.95 2gdx n PRO 72 Cb 0.64 -2.86 0.00 0.00 -0.02 0.00 0.00 33.50 31.26 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 6.46 0.00 0.00 3.45 -1.04 -1.26 -4.61 114.28 117.28 2gdx n THR 73 Ca 0.48 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 62.49 2gdx n THR 73 Cb 0.41 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 68.92 2gdx n THR 73 CO 0.00 0.00 0.00 -0.38 -0.64 0.00 0.00 175.07 174.05 2gdx n ILE 74 N -0.23 0.00 0.42 12.58 5.41 -1.06 -4.06 119.36 132.41 2gdx n ILE 74 Ca 0.00 0.00 0.13 0.00 1.00 0.00 0.00 62.75 63.88 2gdx n ILE 74 Cb 0.00 0.00 0.49 0.00 -0.71 0.00 0.00 39.64 39.42 2gdx n ILE 74 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 176.55 177.05 2gdx h LYS 75 N 0.00 0.00 0.52 0.38 3.64 -1.91 -2.86 116.57 116.34 2gdx h LYS 75 Ca 0.00 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.35 2gdx h LYS 75 Cb 0.00 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.83 2gdx h LYS 75 CO 0.00 0.00 -0.25 0.00 -2.27 0.00 0.00 179.45 176.93 2gdx h ALA 76 N 2.27 -0.70 -0.67 5.00 0.00 -1.93 -0.64 119.26 122.60 2gdx h ALA 76 Ca 0.00 -0.19 -0.05 0.00 0.00 0.00 0.00 54.91 54.67 2gdx h ALA 76 Cb 0.48 0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.51 2gdx h ALA 76 CO 0.00 -0.78 0.23 1.37 0.00 0.00 0.00 179.25 180.06 2gdx h LEU 77 N -0.92 0.94 0.00 0.00 8.10 -1.89 -1.51 115.31 120.02 2gdx h LEU 77 Ca -0.07 -0.15 0.00 0.00 0.11 0.00 0.00 57.88 57.76 2gdx h LEU 77 Cb 0.61 -0.24 0.00 0.00 -0.44 0.00 0.00 40.66 40.59 2gdx h LEU 77 CO 0.12 0.86 0.00 0.00 -4.11 0.00 0.00 178.44 175.31 2gdx n ALA 78 N -2.45 2.40 -0.08 0.17 0.00 -1.09 0.47 120.51 119.93 2gdx n ALA 78 Ca 0.06 -0.15 -0.12 0.00 0.00 0.00 0.00 53.44 53.23 2gdx n ALA 78 Cb 0.20 -1.38 -0.15 0.00 0.00 0.00 0.00 19.45 18.13 2gdx n ALA 78 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2gdx n GLN 79 N -0.98 0.68 0.05 0.00 7.27 -0.25 -4.39 117.38 119.75 2gdx n GLN 79 Ca 0.17 0.10 0.00 0.00 0.07 0.00 0.00 57.00 57.35 2gdx n GLN 79 Cb 0.08 -1.59 0.00 0.00 2.41 0.00 0.00 30.24 31.14 2gdx n GLN 79 CO 0.00 0.00 0.00 0.66 0.07 0.00 0.00 177.06 177.79 2gdx n TYR 80 N -2.95 -0.49 -0.36 3.69 4.01 -1.06 -4.34 117.16 115.66 2gdx n TYR 80 Ca -0.32 0.09 -0.03 0.00 -0.16 0.00 0.00 57.90 57.48 2gdx n TYR 80 Cb 1.10 0.18 0.10 0.00 -0.31 0.00 0.00 39.34 40.41 2gdx n TYR 80 CO 0.00 0.00 0.00 0.28 -0.46 0.00 0.00 176.86 176.68 2gdx h VAL 81 N 0.00 1.25 -2.29 -0.72 2.07 -1.53 -1.42 116.25 113.61 2gdx h VAL 81 Ca 0.00 -0.51 -0.52 0.00 0.82 0.00 0.00 66.70 66.50 2gdx h VAL 81 Cb 0.00 -0.12 -0.05 0.00 -1.52 0.00 0.00 31.29 29.60 2gdx h VAL 81 CO 0.00 0.26 -0.53 0.00 0.02 0.00 0.00 177.57 177.31 2gdx s ALA 82 N -6.04 3.58 0.00 1.67 0.00 0.18 -3.35 121.76 117.79 2gdx s ALA 82 Ca -0.13 -1.39 0.00 0.00 0.00 0.00 0.00 51.96 50.44 2gdx s ALA 82 Cb 0.17 -1.30 0.00 0.00 0.00 0.00 0.00 23.12 21.99 2gdx s ALA 82 CO 0.82 0.30 0.00 2.41 0.00 0.00 0.00 175.76 179.28 2gdx n THR 83 N -1.03 0.00 0.20 0.00 -1.04 -1.26 -3.78 114.28 107.37 2gdx n THR 83 Ca -0.08 0.00 0.09 0.00 -2.04 0.00 0.00 64.05 62.02 2gdx n THR 83 Cb 0.57 0.00 0.27 0.00 -1.82 0.00 0.00 70.33 69.35 2gdx n THR 83 CO 0.00 0.00 0.00 -0.09 -0.64 0.00 0.00 175.07 174.34 2gdx h ARG 84 N 0.00 0.00 0.00 -2.82 9.65 -1.75 -3.51 114.38 115.95 2gdx h ARG 84 Ca 0.00 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.88 2gdx h ARG 84 Cb 0.00 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.58 2gdx h ARG 84 CO 0.00 0.21 0.00 0.43 2.80 0.00 0.00 179.97 183.41