#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 3.46 3.50 3.17 0.00 -1.26 -5.05 105.19 109.01 2gdx n GLY 2 Ca 0.00 -0.14 -0.44 0.00 0.00 0.00 0.00 46.02 45.44 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 2.00 4.68 -0.02 1.61 1.01 -1.26 -4.71 120.40 123.71 2gdx s VAL 3 Ca 0.00 -2.27 0.31 0.00 0.00 0.00 0.00 61.98 60.01 2gdx s VAL 3 Cb 0.00 -5.00 0.37 0.00 0.00 0.00 0.00 36.38 31.75 2gdx s VAL 3 CO 0.00 -1.76 1.89 0.74 0.00 0.00 0.00 175.10 175.97 2gdx h THR 4 N 5.10 0.03 0.00 3.92 2.02 -1.93 -3.48 112.91 118.57 2gdx h THR 4 Ca 0.35 -0.66 0.00 0.00 0.77 0.00 0.00 66.41 66.87 2gdx h THR 4 Cb 0.89 1.64 0.00 0.00 -1.74 0.00 0.00 68.15 68.94 2gdx h THR 4 CO 1.31 0.01 0.00 -0.62 0.37 0.00 0.00 175.52 176.60 2gdx n GLU 5 N -3.11 0.00 -3.11 6.66 1.02 -1.25 -4.60 120.64 116.25 2gdx n GLU 5 Ca 0.01 0.00 -0.11 0.00 -0.02 0.00 0.00 57.16 57.04 2gdx n GLU 5 Cb 0.36 0.00 -0.04 0.00 -0.02 0.00 0.00 31.44 31.75 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 -1.82 -1.01 -1.06 0.62 0.00 -1.24 -4.24 121.76 113.02 2gdx s ALA 6 Ca 0.00 -0.89 0.24 0.00 0.00 0.00 0.00 51.96 51.31 2gdx s ALA 6 Cb 0.00 -2.33 0.33 0.00 0.00 0.00 0.00 23.12 21.13 2gdx s ALA 6 CO 0.00 -2.16 1.29 0.94 0.00 0.00 0.00 175.76 175.84 2gdx n GLN 7 N 3.45 0.07 -0.09 0.00 -0.06 -1.26 -4.34 117.38 115.15 2gdx n GLN 7 Ca 0.18 -0.04 -0.14 0.00 -2.00 0.00 0.00 57.00 54.99 2gdx n GLN 7 Cb 0.52 -1.50 -0.07 0.00 -4.06 0.00 0.00 30.24 25.13 2gdx n GLN 7 CO 0.00 0.00 0.00 0.98 -0.20 0.00 0.00 177.06 177.84 2gdx n TYR 8 N -1.43 0.83 0.00 3.69 9.36 -1.26 -4.97 117.16 123.38 2gdx n TYR 8 Ca 0.06 0.36 0.00 0.00 3.32 0.00 0.00 57.90 61.64 2gdx n TYR 8 Cb 0.34 -0.92 0.00 0.00 -0.63 0.00 0.00 39.34 38.13 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 -4.50 0.00 -3.26 2.97 0.31 -1.24 -4.87 118.33 107.73 2gdx n VAL 9 Ca -0.22 0.00 -0.11 0.00 -0.01 0.00 0.00 64.34 64.00 2gdx n VAL 9 Cb 0.51 0.00 0.03 0.00 -0.91 0.00 0.00 33.84 33.47 2gdx n VAL 9 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2gdx n ALA 10 N 7.84 -2.53 -2.28 3.52 0.00 -1.26 -4.85 120.51 120.96 2gdx n ALA 10 Ca 0.00 -0.01 -0.36 0.00 0.00 0.00 0.00 53.44 53.07 2gdx n ALA 10 Cb 0.00 -3.11 -0.06 0.00 0.00 0.00 0.00 19.45 16.28 2gdx n ALA 10 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2gdx s PRO 11 N -3.98 4.10 -0.14 0.00 0.04 -1.26 -5.00 135.00 128.77 2gdx s PRO 11 Ca 0.20 0.64 0.06 0.00 0.04 0.00 0.00 61.00 61.95 2gdx s PRO 11 Cb -0.04 -3.01 -0.13 0.00 0.04 0.00 0.00 34.50 31.36 2gdx s PRO 11 CO 0.77 0.51 -0.04 0.25 0.04 0.00 0.00 177.00 178.53 2gdx n THR 12 N 1.04 0.88 -4.25 1.26 -2.24 -1.26 -5.02 114.28 104.70 2gdx n THR 12 Ca -0.06 -0.44 -0.21 0.00 -2.27 0.00 0.00 64.05 61.06 2gdx n THR 12 Cb 0.51 -0.85 -0.12 0.00 -2.10 0.00 0.00 70.33 67.77 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 -5.00 2.22 0.45 3.42 3.84 -1.26 -5.03 114.94 113.58 2gdx s ASN 13 Ca -0.13 -0.70 0.20 0.00 0.21 0.00 0.00 52.86 52.44 2gdx s ASN 13 Cb 0.05 -0.10 1.08 0.00 -0.55 0.00 0.00 41.25 41.72 2gdx s ASN 13 CO 0.44 -0.02 1.96 0.00 -2.79 0.00 0.00 177.10 176.69 2gdx h ALA 14 N 4.00 1.37 -0.58 1.71 0.00 -2.00 -2.80 119.26 120.96 2gdx h ALA 14 Ca -0.43 -0.20 0.05 0.00 0.00 0.00 0.00 54.91 54.32 2gdx h ALA 14 Cb 1.19 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.89 2gdx h ALA 14 CO 0.42 0.28 0.31 0.28 0.00 0.00 0.00 179.25 180.54 2gdx h VAL 15 N 0.00 0.97 -0.44 0.00 2.07 -1.98 0.15 116.25 117.01 2gdx h VAL 15 Ca -0.00 -0.20 -0.06 0.00 0.82 0.00 0.00 66.70 67.25 2gdx h VAL 15 Cb 0.47 0.33 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 2gdx h VAL 15 CO 0.03 0.11 0.02 -0.33 0.02 0.00 0.00 177.57 177.42 2gdx h GLU 16 N 0.59 0.76 -0.24 1.57 5.08 -1.87 -1.20 114.58 119.27 2gdx h GLU 16 Ca 0.25 -0.23 -0.10 0.00 -1.00 0.00 0.00 59.36 58.29 2gdx h GLU 16 Cb 0.14 -0.07 -0.00 0.00 0.50 0.00 0.00 28.75 29.31 2gdx h GLU 16 CO -0.16 0.82 -0.23 0.77 -1.00 0.00 0.00 179.01 179.20 2gdx h SER 17 N 0.61 0.61 -0.49 1.42 0.02 -1.42 -2.02 113.55 112.28 2gdx h SER 17 Ca 0.13 -0.47 -0.12 0.00 -0.84 0.00 0.00 61.79 60.49 2gdx h SER 17 Cb 0.46 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.81 2gdx h SER 17 CO 0.02 0.96 -0.16 0.50 -1.14 0.00 0.00 176.83 177.00 2gdx h LYS 18 N 0.28 0.97 -0.47 3.45 1.63 -0.71 0.12 116.57 121.84 2gdx h LYS 18 Ca 0.04 -0.39 -0.00 0.00 -0.85 0.00 0.00 60.65 59.44 2gdx h LYS 18 Cb 0.78 -0.04 -0.02 0.00 -0.60 0.00 0.00 32.23 32.34 2gdx h LYS 18 CO 0.06 1.07 0.28 1.25 -3.45 0.00 0.00 179.45 178.65 2gdx h LEU 19 N 0.83 0.57 -0.85 5.20 5.85 -1.21 -1.91 115.31 123.79 2gdx h LEU 19 Ca 0.12 -0.06 -0.08 0.00 0.84 0.00 0.00 57.88 58.69 2gdx h LEU 19 Cb 0.73 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.60 2gdx h LEU 19 CO 0.06 0.47 -0.04 0.00 -0.34 0.00 0.00 178.44 178.59 2gdx h ALA 20 N 1.13 1.04 -0.30 1.25 0.00 -1.18 0.16 119.26 121.35 2gdx h ALA 20 Ca 0.17 -0.29 0.02 0.00 0.00 0.00 0.00 54.91 54.81 2gdx h ALA 20 Cb 0.00 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2gdx h ALA 20 CO -0.03 0.59 0.15 0.93 0.00 0.00 0.00 179.25 180.89 2gdx h GLU 21 N 0.76 0.31 -0.01 0.00 5.08 -0.53 0.37 114.58 120.55 2gdx h GLU 21 Ca 0.14 -0.02 -0.01 0.00 -1.00 0.00 0.00 59.36 58.47 2gdx h GLU 21 Cb 0.51 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.69 2gdx h GLU 21 CO 0.03 0.20 -0.03 0.82 -1.00 0.00 0.00 179.01 179.03 2gdx h ILE 22 N 0.32 1.46 0.06 3.13 2.04 -1.21 -2.87 117.51 120.44 2gdx h ILE 22 Ca 0.12 -1.42 0.02 0.00 1.00 0.00 0.00 64.86 64.58 2gdx h ILE 22 Cb 0.03 2.39 -0.02 0.00 -0.74 0.00 0.00 36.82 38.48 2gdx h ILE 22 CO -0.08 0.37 -0.15 -0.50 0.00 0.00 0.00 178.15 177.79 2gdx h TRP 23 N -0.53 -0.40 -0.45 1.37 4.06 -0.87 -2.04 115.95 117.08 2gdx h TRP 23 Ca -0.00 0.01 -0.02 0.00 2.06 0.00 0.00 58.89 60.94 2gdx h TRP 23 Cb 0.63 0.17 -0.02 0.00 -1.00 0.00 0.00 29.16 28.94 2gdx h TRP 23 CO 0.13 -0.23 0.19 1.49 -3.56 0.00 0.00 178.44 176.46 2gdx h GLU 24 N -0.29 0.67 0.00 0.49 4.22 -1.05 -0.85 114.58 117.78 2gdx h GLU 24 Ca 0.03 -0.12 0.00 0.00 0.08 0.00 0.00 59.36 59.36 2gdx h GLU 24 Cb 0.32 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.46 2gdx h GLU 24 CO -0.11 0.60 0.00 0.54 -2.18 0.00 0.00 179.01 177.86 2gdx n ARG 25 N -4.61 0.47 -0.09 1.92 5.12 -1.07 0.38 116.66 118.78 2gdx n ARG 25 Ca 0.01 0.05 -0.17 0.00 -1.93 0.00 0.00 57.85 55.81 2gdx n ARG 25 Cb 0.14 -1.50 -0.08 0.00 -1.16 0.00 0.00 32.46 29.86 2gdx n ARG 25 CO 0.00 0.00 0.00 0.28 -1.93 0.00 0.00 177.63 175.98 2gdx n VAL 26 N -1.14 1.04 0.30 1.55 0.31 -0.79 -4.77 118.33 114.82 2gdx n VAL 26 Ca 0.13 -0.33 0.03 0.00 -0.01 0.00 0.00 64.34 64.16 2gdx n VAL 26 Cb 0.11 -1.45 -0.00 0.00 -0.91 0.00 0.00 33.84 31.59 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 -3.45 1.00 0.00 7.52 7.94 -0.38 -4.92 117.00 124.71 2gdx n LEU 27 Ca -0.35 -0.77 0.00 0.00 -1.11 0.00 0.00 56.01 53.78 2gdx n LEU 27 Cb 0.80 0.00 0.00 0.00 0.53 0.00 0.00 43.42 44.75 2gdx n LEU 27 CO 0.10 0.21 0.00 0.61 -1.11 0.00 0.00 177.39 177.20 2gdx n GLY 28 N 0.74 0.13 2.86 -3.96 0.00 0.82 -5.00 105.19 100.79 2gdx n GLY 28 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 -1.19 0.00 -0.10 1.61 3.14 0.16 -4.88 118.33 117.07 2gdx n VAL 29 Ca 0.00 0.00 -0.12 0.00 -2.96 0.00 0.00 64.34 61.26 2gdx n VAL 29 Cb 0.00 0.00 -0.04 0.00 -1.06 0.00 0.00 33.84 32.74 2gdx n VAL 29 CO 0.00 0.00 0.00 0.77 -6.46 0.00 0.00 176.83 171.14 2gdx h SER 30 N 0.00 0.55 0.00 6.55 4.64 -1.95 -3.48 113.55 119.86 2gdx h SER 30 Ca 0.00 -0.36 0.00 0.00 -0.47 0.00 0.00 61.79 60.96 2gdx h SER 30 Cb 0.00 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 61.94 2gdx h SER 30 CO 0.00 0.78 0.00 0.61 -0.87 0.00 0.00 176.83 177.35 2gdx n GLY 31 N -0.17 1.79 3.35 -0.77 0.00 -1.26 -4.85 105.19 103.28 2gdx n GLY 31 Ca -0.03 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.66 2gdx n GLY 31 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2gdx s ILE 32 N -2.00 3.01 0.00 -0.61 1.01 -1.26 -3.63 121.20 117.72 2gdx s ILE 32 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 60.65 59.98 2gdx s ILE 32 Cb 0.00 -2.27 0.00 0.00 0.01 0.00 0.00 42.46 40.20 2gdx s ILE 32 CO 0.00 0.52 0.00 0.61 0.00 0.00 0.00 174.94 176.07 2gdx n GLY 33 N 3.64 -0.27 3.38 6.18 0.00 -1.26 -4.95 105.19 111.91 2gdx n GLY 33 Ca -0.18 0.07 -0.45 0.00 0.00 0.00 0.00 46.02 45.45 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 5.44 0.00 -0.61 1.01 -1.26 -4.78 121.20 121.00 2gdx s ILE 34 Ca 0.00 -2.57 0.00 0.00 0.00 0.00 0.00 60.65 58.08 2gdx s ILE 34 Cb 0.00 -4.64 0.00 0.00 0.01 0.00 0.00 42.46 37.83 2gdx s ILE 34 CO 0.00 -1.27 0.00 -0.11 0.00 0.00 0.00 174.94 173.56 2gdx n LEU 35 N 4.45 0.00 -4.58 2.97 7.94 -1.26 -3.73 117.00 122.78 2gdx n LEU 35 Ca 0.22 0.00 -0.41 0.00 -1.11 0.00 0.00 56.01 54.71 2gdx n LEU 35 Cb 0.45 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.37 2gdx n LEU 35 CO 0.45 0.00 1.71 -0.62 -1.11 0.00 0.00 177.39 177.82 2gdx s ASP 36 N 2.00 5.42 0.14 1.96 2.15 -1.26 -4.91 116.67 122.17 2gdx s ASP 36 Ca 0.00 1.25 -0.30 0.00 0.43 0.00 0.00 52.55 53.93 2gdx s ASP 36 Cb 0.00 -2.52 -0.06 0.00 -0.30 0.00 0.00 42.92 40.04 2gdx s ASP 36 CO 0.00 -2.09 1.00 0.21 -0.17 0.00 0.00 175.17 174.11 2gdx s ASN 37 N 8.07 7.45 0.00 -0.34 3.84 -1.26 -4.90 114.94 127.80 2gdx s ASN 37 Ca 0.86 1.88 0.00 0.00 0.21 0.00 0.00 52.86 55.81 2gdx s ASN 37 Cb -0.23 -2.59 0.00 0.00 -0.55 0.00 0.00 41.25 37.88 2gdx s ASN 37 CO 0.30 -0.09 0.85 2.22 -2.79 0.00 0.00 177.10 177.60 2gdx n PHE 38 N 2.60 0.00 0.06 0.43 -1.74 -1.26 -4.82 117.46 112.73 2gdx n PHE 38 Ca 0.02 -0.36 0.00 0.00 -0.56 0.00 0.00 57.45 56.55 2gdx n PHE 38 Cb 0.48 -0.04 0.00 0.00 1.52 0.00 0.00 39.48 41.45 2gdx n PHE 38 CO 0.00 0.00 0.00 0.34 -0.56 0.00 0.00 176.76 176.54 2gdx n PHE 39 N -0.36 -0.60 -1.38 2.97 7.35 -1.26 -4.85 117.46 119.34 2gdx n PHE 39 Ca 0.00 0.11 -0.26 0.00 -0.76 0.00 0.00 57.45 56.53 2gdx n PHE 39 Cb 0.22 0.17 -0.08 0.00 0.35 0.00 0.00 39.48 40.14 2gdx n PHE 39 CO 0.00 0.00 0.00 1.04 -0.76 0.00 0.00 176.76 177.04 2gdx n GLN 40 N -3.26 2.90 -2.63 -4.13 6.02 -1.26 -3.90 117.38 111.12 2gdx n GLN 40 Ca 0.00 -2.06 0.00 0.00 -0.01 0.00 0.00 57.00 54.93 2gdx n GLN 40 Cb 0.00 -2.30 0.05 0.00 1.02 0.00 0.00 30.24 29.00 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 2.07 1.04 0.00 5.09 -6.64 -0.78 -3.46 119.36 116.68 2gdx n ILE 41 Ca 0.55 -2.57 0.00 0.00 -1.77 0.00 0.00 62.75 58.96 2gdx n ILE 41 Cb 0.56 1.25 0.00 0.00 -1.44 0.00 0.00 39.64 40.01 2gdx n ILE 41 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 2gdx n GLY 42 N -0.47 2.22 6.33 3.28 0.00 0.14 -4.98 105.19 111.71 2gdx n GLY 42 Ca 0.06 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.31 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 0.00 1.32 2.95 -0.02 0.00 -1.25 -4.35 105.19 103.83 2gdx n GLY 43 Ca 0.00 0.26 -0.21 0.00 0.00 0.00 0.00 46.02 46.07 2gdx n GLY 43 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 173.32 170.93 2gdx n HIS 44 N 0.00 -1.73 -1.54 1.61 1.44 -1.26 -4.97 115.22 108.77 2gdx n HIS 44 Ca 0.00 0.37 -0.29 0.00 -2.01 0.00 0.00 57.72 55.79 2gdx n HIS 44 Cb 0.00 -3.85 0.15 0.00 0.12 0.00 0.00 29.99 26.41 2gdx n HIS 44 CO 0.00 0.00 0.00 -1.54 -2.81 0.00 0.00 176.34 171.99 2gdx s SER 45 N -2.53 3.23 -1.37 4.39 1.04 -1.26 -4.93 113.70 112.27 2gdx s SER 45 Ca 0.25 0.85 -0.09 0.00 0.48 0.00 0.00 55.95 57.43 2gdx s SER 45 Cb -0.12 -1.32 0.10 0.00 0.10 0.00 0.00 66.02 64.78 2gdx s SER 45 CO 0.31 -2.71 2.22 0.18 0.98 0.00 0.00 173.24 174.21 2gdx n LEU 46 N -3.85 7.38 -4.14 2.42 4.32 -1.26 -4.74 117.00 117.13 2gdx n LEU 46 Ca 0.08 -4.61 -0.14 0.00 -0.02 0.00 0.00 56.01 51.32 2gdx n LEU 46 Cb 0.59 -1.48 -0.11 0.00 -1.62 0.00 0.00 43.42 40.80 2gdx n LEU 46 CO 0.55 1.63 -0.42 -0.75 -1.22 0.00 0.00 177.39 177.18 2gdx s LYS 47 N 0.58 0.74 0.29 3.23 2.47 -1.26 -5.05 119.74 120.73 2gdx s LYS 47 Ca 0.49 -1.00 -0.03 0.00 -1.56 0.00 0.00 55.97 53.87 2gdx s LYS 47 Cb 0.14 -0.49 0.40 0.00 -1.46 0.00 0.00 37.83 36.42 2gdx s LYS 47 CO -0.05 0.08 1.93 0.00 0.16 0.00 0.00 175.35 177.48 2gdx h ALA 48 N 3.98 1.34 -0.51 3.13 0.00 -1.99 -0.59 119.26 124.62 2gdx h ALA 48 Ca -0.37 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 54.45 2gdx h ALA 48 Cb 1.19 -0.32 -0.03 0.00 0.00 0.00 0.00 17.79 18.64 2gdx h ALA 48 CO 0.47 0.57 0.33 1.98 0.00 0.00 0.00 179.25 182.60 2gdx h MET 49 N 1.09 0.67 -0.01 0.00 -1.53 -1.96 0.20 114.93 113.39 2gdx h MET 49 Ca 0.28 -0.04 -0.23 0.00 -3.44 0.00 0.00 59.70 56.27 2gdx h MET 49 Cb -0.04 -0.15 0.01 0.00 -0.55 0.00 0.00 31.60 30.87 2gdx h MET 49 CO -0.05 0.45 -0.94 0.00 0.14 0.00 0.00 176.91 176.50 2gdx h ALA 50 N 1.68 0.33 -0.85 0.39 0.00 -1.49 -2.73 119.26 116.57 2gdx h ALA 50 Ca 0.19 -0.69 -0.03 0.00 0.00 0.00 0.00 54.91 54.37 2gdx h ALA 50 Cb -0.07 -0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 2gdx h ALA 50 CO -0.04 0.78 0.43 0.28 0.00 0.00 0.00 179.25 180.69 2gdx h VAL 51 N 0.29 1.26 -0.71 0.00 2.07 -0.42 -0.67 116.25 118.07 2gdx h VAL 51 Ca -0.09 -0.70 -0.05 0.00 0.82 0.00 0.00 66.70 66.68 2gdx h VAL 51 Cb 1.58 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 2gdx h VAL 51 CO 0.17 0.31 0.24 0.00 0.02 0.00 0.00 177.57 178.30 2gdx h ALA 52 N 1.23 1.08 -0.42 1.67 0.00 -0.96 -1.44 119.26 120.42 2gdx h ALA 52 Ca 0.30 -0.21 -0.12 0.00 0.00 0.00 0.00 54.91 54.88 2gdx h ALA 52 Cb 0.09 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 17.59 2gdx h ALA 52 CO -0.04 0.63 -0.20 0.00 0.00 0.00 0.00 179.25 179.64 2gdx h ALA 53 N 1.21 0.85 -0.32 0.00 0.00 -1.11 -0.26 119.26 119.63 2gdx h ALA 53 Ca 0.23 -0.37 0.00 0.00 0.00 0.00 0.00 54.91 54.78 2gdx h ALA 53 Cb 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2gdx h ALA 53 CO -0.01 0.64 0.00 0.00 0.00 0.00 0.00 179.25 179.88 2gdx n GLN 54 N -4.12 2.01 0.00 0.00 10.64 -0.30 -2.40 117.38 123.20 2gdx n GLN 54 Ca 0.00 -1.25 0.00 0.00 -1.83 0.00 0.00 57.00 53.92 2gdx n GLN 54 Cb 0.43 -1.40 0.00 0.00 -0.86 0.00 0.00 30.24 28.41 2gdx n GLN 54 CO 0.00 0.00 0.00 1.55 -1.83 0.00 0.00 177.06 176.78 2gdx n VAL 55 N 0.43 0.00 1.03 -0.39 3.14 -0.57 -3.87 118.33 118.10 2gdx n VAL 55 Ca 0.11 -0.25 0.11 0.00 -2.96 0.00 0.00 64.34 61.36 2gdx n VAL 55 Cb 0.38 0.77 0.12 0.00 -1.06 0.00 0.00 33.84 34.05 2gdx n VAL 55 CO 0.00 0.00 0.00 1.57 -6.46 0.00 0.00 176.83 171.94 2gdx n HIS 56 N -0.99 0.00 -3.98 1.45 -0.00 -0.14 -4.92 115.22 106.63 2gdx n HIS 56 Ca 0.00 0.00 -0.09 0.00 0.46 0.00 0.00 57.72 58.09 2gdx n HIS 56 Cb 0.00 -0.13 -0.08 0.00 -0.12 0.00 0.00 29.99 29.66 2gdx n HIS 56 CO 0.00 0.00 0.00 0.50 0.46 0.00 0.00 176.34 177.30 2gdx s ARG 57 N -2.88 1.00 0.41 1.57 3.52 -1.01 -5.08 118.95 116.49 2gdx s ARG 57 Ca 0.13 -1.18 -0.24 0.00 -0.13 0.00 0.00 55.73 54.31 2gdx s ARG 57 Cb 0.17 0.33 -0.11 0.00 -1.56 0.00 0.00 34.95 33.78 2gdx s ARG 57 CO 0.72 -0.33 0.83 -1.91 -0.81 0.00 0.00 175.30 173.79 2gdx n GLU 58 N -0.13 1.01 -1.65 5.12 2.13 -1.26 -4.45 120.64 121.41 2gdx n GLU 58 Ca -0.09 0.36 -0.56 0.00 0.66 0.00 0.00 57.16 57.53 2gdx n GLU 58 Cb 0.63 -1.81 -0.07 0.00 0.27 0.00 0.00 31.44 30.46 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 -0.62 1.97 -2.71 4.31 4.01 -1.25 -4.78 117.16 118.09 2gdx n TYR 59 Ca 0.11 0.46 -0.43 0.00 -0.16 0.00 0.00 57.90 57.87 2gdx n TYR 59 Cb 0.39 -2.48 0.00 0.00 -0.31 0.00 0.00 39.34 36.94 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 6.07 3.68 0.16 -0.72 6.02 -1.26 -4.64 117.38 126.70 2gdx n GLN 60 Ca 0.30 -3.87 0.06 0.00 -0.01 0.00 0.00 57.00 53.48 2gdx n GLN 60 Cb 0.15 -2.86 0.08 0.00 1.02 0.00 0.00 30.24 28.63 2gdx n GLN 60 CO 0.00 0.00 0.00 0.28 -1.01 0.00 0.00 177.06 176.33 2gdx h VAL 61 N 3.93 0.49 0.00 5.09 2.07 -1.98 -3.42 116.25 122.44 2gdx h VAL 61 Ca 0.32 -1.70 0.00 0.00 0.82 0.00 0.00 66.70 66.14 2gdx h VAL 61 Cb 0.72 2.21 0.00 0.00 -1.52 0.00 0.00 31.29 32.70 2gdx h VAL 61 CO 1.42 0.28 0.00 -0.62 0.02 0.00 0.00 177.57 178.66 2gdx n GLU 62 N -3.14 0.00 -3.66 1.57 4.71 -1.26 -5.03 120.64 113.82 2gdx n GLU 62 Ca 0.02 0.00 -0.25 0.00 -0.01 0.00 0.00 57.16 56.92 2gdx n GLU 62 Cb 0.65 -0.11 -0.17 0.00 -1.01 0.00 0.00 31.44 30.80 2gdx n GLU 62 CO 0.00 0.00 0.00 -0.51 0.09 0.00 0.00 177.13 176.71 2gdx s LEU 63 N -3.20 0.53 -0.87 -4.62 1.02 -1.26 -4.95 118.68 105.33 2gdx s LEU 63 Ca 0.00 -0.52 -0.18 0.00 0.02 0.00 0.00 54.13 53.44 2gdx s LEU 63 Cb 0.00 -0.33 -0.12 0.00 0.02 0.00 0.00 46.19 45.76 2gdx s LEU 63 CO 0.00 -0.31 1.99 -2.65 0.02 0.00 0.00 176.35 175.40 2gdx n PRO 64 N 5.22 1.75 -2.82 1.29 -0.02 -1.26 -4.93 135.00 134.22 2gdx n PRO 64 Ca -0.07 -1.85 -0.41 0.00 -2.02 0.00 0.00 63.50 59.15 2gdx n PRO 64 Cb 0.49 -2.87 -0.04 0.00 -0.02 0.00 0.00 33.50 31.05 2gdx n PRO 64 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 2gdx s LEU 65 N 1.07 4.45 -1.72 2.45 2.96 -1.26 -3.34 118.68 123.29 2gdx s LEU 65 Ca 0.53 1.63 0.00 0.00 -0.22 0.00 0.00 54.13 56.08 2gdx s LEU 65 Cb 0.14 -3.45 0.00 0.00 0.50 0.00 0.00 46.19 43.38 2gdx s LEU 65 CO 0.07 -0.07 0.00 0.29 -1.32 0.00 0.00 176.35 175.32 2gdx n LYS 66 N 3.02 -1.21 -0.11 1.98 5.02 -1.26 -4.82 118.16 120.79 2gdx n LYS 66 Ca 0.01 1.07 -0.19 0.00 -2.02 0.00 0.00 58.31 57.18 2gdx n LYS 66 Cb 0.50 -5.29 -0.06 0.00 -0.02 0.00 0.00 35.03 30.16 2gdx n LYS 66 CO 0.00 0.00 0.00 1.33 -0.52 0.00 0.00 177.40 178.21 2gdx n VAL 67 N -2.49 1.45 0.00 -0.18 0.24 -1.26 -4.90 118.33 111.19 2gdx n VAL 67 Ca -0.16 -0.11 0.00 0.00 -2.04 0.00 0.00 64.34 62.02 2gdx n VAL 67 Cb 0.55 -2.06 0.00 0.00 -1.47 0.00 0.00 33.84 30.86 2gdx n VAL 67 CO 0.00 0.00 0.00 0.18 -2.14 0.00 0.00 176.83 174.87 2gdx n LEU 68 N -4.27 0.00 -0.12 1.34 4.77 -1.26 -4.83 117.00 112.63 2gdx n LEU 68 Ca -0.33 0.00 0.12 0.00 -0.03 0.00 0.00 56.01 55.77 2gdx n LEU 68 Cb 0.68 0.03 0.64 0.00 -2.33 0.00 0.00 43.42 42.44 2gdx n LEU 68 CO 0.11 -0.03 0.92 0.49 -1.33 0.00 0.00 177.39 177.55 2gdx n PHE 69 N -1.16 0.03 -2.74 -1.77 3.01 -1.26 -3.89 117.46 109.69 2gdx n PHE 69 Ca 0.00 -0.01 -0.16 0.00 1.01 0.00 0.00 57.45 58.28 2gdx n PHE 69 Cb 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 39.48 39.48 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 -0.61 3.66 -3.17 4.37 0.00 -1.21 0.28 120.51 123.82 2gdx n ALA 70 Ca 0.18 -3.59 0.05 0.00 0.00 0.00 0.00 53.44 50.08 2gdx n ALA 70 Cb 0.14 -0.83 -0.03 0.00 0.00 0.00 0.00 19.45 18.74 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 -3.12 0.07 0.00 0.00 2.00 -1.22 -4.00 119.66 113.39 2gdx s GLN 71 Ca 0.36 0.15 -0.03 0.00 -2.00 0.00 0.00 55.36 53.84 2gdx s GLN 71 Cb 0.41 0.09 -0.12 0.00 0.80 0.00 0.00 33.01 34.19 2gdx s GLN 71 CO -0.05 -0.06 2.02 -2.30 -0.50 0.00 0.00 175.29 174.40 2gdx n PRO 72 N 5.22 1.00 -3.00 1.67 -0.02 -1.26 -4.31 135.00 134.30 2gdx n PRO 72 Ca -0.08 -0.45 -0.06 0.00 -2.02 0.00 0.00 63.50 60.89 2gdx n PRO 72 Cb 0.55 -1.67 -0.01 0.00 -0.02 0.00 0.00 33.50 32.34 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 1.69 -0.81 0.26 3.45 2.01 -1.26 -5.02 115.64 115.95 2gdx s THR 73 Ca 0.30 -0.89 -0.02 0.00 0.31 0.00 0.00 61.69 61.38 2gdx s THR 73 Cb 0.14 -0.18 0.12 0.00 0.01 0.00 0.00 72.50 72.59 2gdx s THR 73 CO 0.00 -0.18 1.76 0.40 -0.69 0.00 0.00 174.62 175.92 2gdx h ILE 74 N 4.96 1.24 -0.95 1.82 1.08 -1.94 -2.73 117.51 121.00 2gdx h ILE 74 Ca 0.08 -0.98 0.09 0.00 -0.39 0.00 0.00 64.86 63.65 2gdx h ILE 74 Cb 1.10 0.85 -0.07 0.00 -3.07 0.00 0.00 36.82 35.64 2gdx h ILE 74 CO 0.09 0.35 0.61 0.50 -0.69 0.00 0.00 178.15 179.01 2gdx h LYS 75 N 0.75 0.99 -0.21 2.37 3.64 -1.95 0.57 116.57 122.73 2gdx h LYS 75 Ca 0.15 -0.06 -0.04 0.00 -1.27 0.00 0.00 60.65 59.43 2gdx h LYS 75 Cb 0.44 -0.22 -0.01 0.00 -0.41 0.00 0.00 32.23 32.03 2gdx h LYS 75 CO 0.02 0.66 -0.03 0.00 -2.27 0.00 0.00 179.45 177.82 2gdx h ALA 76 N 1.51 0.29 0.00 5.00 0.00 -1.91 -2.81 119.26 121.34 2gdx h ALA 76 Ca 0.43 -0.24 -0.07 0.00 0.00 0.00 0.00 54.91 55.03 2gdx h ALA 76 Cb 0.32 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 2gdx h ALA 76 CO -0.19 0.04 -0.36 -0.07 0.00 0.00 0.00 179.25 178.68 2gdx h LEU 77 N 0.13 0.00 -1.29 0.00 3.38 -1.39 -2.49 115.31 113.65 2gdx h LEU 77 Ca 0.06 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.96 2gdx h LEU 77 Cb 0.46 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.20 2gdx h LEU 77 CO 0.02 0.36 -0.18 0.00 0.09 0.00 0.00 178.44 178.72 2gdx h ALA 78 N 1.64 1.41 -0.58 1.53 0.00 -0.72 -0.86 119.26 121.69 2gdx h ALA 78 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.66 2gdx h ALA 78 Cb 0.78 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.48 2gdx h ALA 78 CO 0.05 0.41 0.00 0.00 0.00 0.00 0.00 179.25 179.71 2gdx n GLN 79 N -4.22 3.48 0.00 0.00 10.64 -0.96 -3.55 117.38 122.77 2gdx n GLN 79 Ca -0.01 -2.55 0.00 0.00 -1.83 0.00 0.00 57.00 52.61 2gdx n GLN 79 Cb 0.31 -1.84 0.00 0.00 -0.86 0.00 0.00 30.24 27.85 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 0.97 0.00 0.06 2.61 4.01 -0.63 -4.78 117.16 119.40 2gdx n TYR 80 Ca 0.23 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.85 2gdx n TYR 80 Cb 0.82 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.82 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 1.40 0.00 -0.72 2.07 -1.46 -2.13 116.25 115.41 2gdx h VAL 81 Ca 0.00 -2.40 -0.08 0.00 0.82 0.00 0.00 66.70 65.04 2gdx h VAL 81 Cb 0.00 2.36 -0.01 0.00 -1.52 0.00 0.00 31.29 32.12 2gdx h VAL 81 CO 0.00 0.72 -0.38 0.00 0.02 0.00 0.00 177.57 177.93 2gdx h ALA 82 N 0.79 1.20 0.00 1.67 0.00 -1.65 -2.44 119.26 118.84 2gdx h ALA 82 Ca -0.07 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.45 2gdx h ALA 82 Cb 1.52 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 19.24 2gdx h ALA 82 CO 0.15 0.47 -1.12 0.25 0.00 0.00 0.00 179.25 179.00 2gdx n THR 83 N -3.84 0.77 0.00 0.00 -2.24 -1.21 -4.98 114.28 102.79 2gdx n THR 83 Ca -0.01 -0.59 0.00 0.00 -2.27 0.00 0.00 64.05 61.18 2gdx n THR 83 Cb 0.44 -0.45 0.00 0.00 -2.10 0.00 0.00 70.33 68.23 2gdx n THR 83 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2gdx n ARG 84 N -2.73 0.00 0.00 -0.78 1.74 -0.80 -5.06 116.66 109.02 2gdx n ARG 84 Ca -0.03 0.00 0.05 0.00 -0.77 0.00 0.00 57.85 57.11 2gdx n ARG 84 Cb 0.63 0.00 0.31 0.00 -1.02 0.00 0.00 32.46 32.38 2gdx n ARG 84 CO 0.00 0.00 0.00 0.43 -1.52 0.00 0.00 177.63 176.54