#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 -1.21 2.76 3.17 0.00 -1.26 -5.10 105.19 103.55 2gdx n GLY 2 Ca 0.00 0.49 -0.18 0.00 0.00 0.00 0.00 46.02 46.33 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 0.00 -0.35 -1.45 1.61 0.11 -1.26 -5.04 120.40 114.02 2gdx s VAL 3 Ca 0.00 -0.17 -0.07 0.00 -2.93 0.00 0.00 61.98 58.81 2gdx s VAL 3 Cb 0.00 -0.73 0.03 0.00 -1.53 0.00 0.00 36.38 34.15 2gdx s VAL 3 CO 0.00 -0.24 2.62 0.41 -3.33 0.00 0.00 175.10 174.56 2gdx n THR 4 N 5.32 4.86 -3.16 5.04 -1.04 -1.26 -4.59 114.28 119.45 2gdx n THR 4 Ca -0.05 -3.61 0.05 0.00 -2.04 0.00 0.00 64.05 58.40 2gdx n THR 4 Cb 0.49 -2.30 -0.01 0.00 -1.82 0.00 0.00 70.33 66.68 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 0.24 0.38 -0.15 -2.82 2.12 -1.26 -4.80 118.70 112.41 2gdx s GLU 5 Ca 0.60 0.68 -0.04 0.00 0.36 0.00 0.00 54.97 56.57 2gdx s GLU 5 Cb 0.18 0.38 0.08 0.00 0.26 0.00 0.00 34.13 35.03 2gdx s GLU 5 CO -0.08 -0.41 0.25 0.00 -0.54 0.00 0.00 175.26 174.49 2gdx s ALA 6 N 2.90 -0.49 -0.14 6.30 0.00 0.13 -4.97 121.76 125.49 2gdx s ALA 6 Ca 0.10 0.73 -0.05 0.00 0.00 0.00 0.00 51.96 52.73 2gdx s ALA 6 Cb -0.13 -1.13 -0.15 0.00 0.00 0.00 0.00 23.12 21.72 2gdx s ALA 6 CO -0.16 -0.83 3.24 0.94 0.00 0.00 0.00 175.76 178.95 2gdx n GLN 7 N 5.34 2.04 0.00 0.00 7.27 -1.26 -3.41 117.38 127.36 2gdx n GLN 7 Ca -0.06 -1.33 0.00 0.00 0.07 0.00 0.00 57.00 55.69 2gdx n GLN 7 Cb 0.50 -1.96 0.00 0.00 2.41 0.00 0.00 30.24 31.18 2gdx n GLN 7 CO 0.00 0.00 0.00 0.98 0.07 0.00 0.00 177.06 178.11 2gdx n TYR 8 N 1.92 0.00 0.00 3.69 9.36 -1.26 -4.93 117.16 125.93 2gdx n TYR 8 Ca 0.41 0.00 0.00 0.00 3.32 0.00 0.00 57.90 61.63 2gdx n TYR 8 Cb 0.78 0.00 0.00 0.00 -0.63 0.00 0.00 39.34 39.49 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 -0.03 0.00 -3.45 2.97 0.31 -1.26 -4.85 118.33 112.01 2gdx n VAL 9 Ca 0.00 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.20 2gdx n VAL 9 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 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 3.64 -2.66 -2.31 3.52 0.00 -1.26 -4.55 120.51 116.88 2gdx n ALA 10 Ca 0.00 -0.14 -0.29 0.00 0.00 0.00 0.00 53.44 53.00 2gdx n ALA 10 Cb 0.00 -1.11 -0.03 0.00 0.00 0.00 0.00 19.45 18.31 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 -4.04 3.71 -0.04 0.00 0.04 -1.26 -5.05 135.00 128.36 2gdx s PRO 11 Ca 0.00 0.28 -0.03 0.00 0.04 0.00 0.00 61.00 61.29 2gdx s PRO 11 Cb -0.00 -2.48 -0.01 0.00 0.04 0.00 0.00 34.50 32.04 2gdx s PRO 11 CO 0.83 0.05 -0.07 0.25 0.04 0.00 0.00 177.00 178.10 2gdx n THR 12 N -1.21 0.39 -3.59 1.26 -2.24 -1.26 -4.98 114.28 102.65 2gdx n THR 12 Ca 0.01 0.42 -0.06 0.00 -2.27 0.00 0.00 64.05 62.14 2gdx n THR 12 Cb 0.54 -1.74 -0.08 0.00 -2.10 0.00 0.00 70.33 66.96 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 -4.27 -0.42 0.00 3.42 3.84 -1.26 -5.04 114.94 111.21 2gdx s ASN 13 Ca -0.05 1.00 0.00 0.00 0.21 0.00 0.00 52.86 54.01 2gdx s ASN 13 Cb 0.01 1.54 0.00 0.00 -0.55 0.00 0.00 41.25 42.25 2gdx s ASN 13 CO 0.08 -0.24 0.00 0.00 -2.79 0.00 0.00 177.10 174.15 2gdx n ALA 14 N 5.40 0.00 0.18 1.71 0.00 -1.26 -4.25 120.51 122.29 2gdx n ALA 14 Ca -0.08 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.24 2gdx n ALA 14 Cb 0.50 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.88 2gdx n ALA 14 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 177.50 177.11 2gdx h VAL 15 N 0.00 0.00 -0.63 0.00 -1.51 -1.97 0.50 116.25 112.65 2gdx h VAL 15 Ca 0.00 0.00 -0.04 0.00 -1.23 0.00 0.00 66.70 65.43 2gdx h VAL 15 Cb 0.00 0.00 -0.03 0.00 -2.13 0.00 0.00 31.29 29.13 2gdx h VAL 15 CO 0.00 0.00 0.25 1.05 -1.23 0.00 0.00 177.57 177.64 2gdx h GLU 16 N -0.65 0.93 -0.28 5.19 9.09 -1.90 0.01 114.58 126.96 2gdx h GLU 16 Ca -0.04 -0.15 -0.03 0.00 0.05 0.00 0.00 59.36 59.19 2gdx h GLU 16 Cb 0.58 -0.16 -0.01 0.00 -1.65 0.00 0.00 28.75 27.51 2gdx h GLU 16 CO -0.07 0.76 0.06 0.77 0.05 0.00 0.00 179.01 180.58 2gdx h SER 17 N 0.91 0.44 0.18 3.06 0.02 -1.79 -1.82 113.55 114.55 2gdx h SER 17 Ca 0.21 -0.24 -0.26 0.00 -0.84 0.00 0.00 61.79 60.66 2gdx h SER 17 Cb 0.19 -0.12 0.01 0.00 0.14 0.00 0.00 62.40 62.62 2gdx h SER 17 CO -0.02 0.57 -1.05 0.11 -1.14 0.00 0.00 176.83 175.30 2gdx h LYS 18 N 0.29 0.56 -0.17 3.45 1.57 -0.69 -2.43 116.57 119.14 2gdx h LYS 18 Ca 0.09 -0.64 -0.01 0.00 -1.87 0.00 0.00 60.65 58.21 2gdx h LYS 18 Cb 0.31 0.19 -0.01 0.00 0.08 0.00 0.00 32.23 32.80 2gdx h LYS 18 CO 0.00 1.25 0.05 -0.07 -0.57 0.00 0.00 179.45 180.12 2gdx h LEU 19 N 0.30 0.25 -0.23 2.94 -0.00 -0.99 -0.37 115.31 117.21 2gdx h LEU 19 Ca -0.12 -0.20 -0.02 0.00 -0.00 0.00 0.00 57.88 57.54 2gdx h LEU 19 Cb 1.71 -0.07 -0.01 0.00 -0.00 0.00 0.00 40.66 42.29 2gdx h LEU 19 CO 0.20 0.38 0.07 0.00 -0.00 0.00 0.00 178.44 179.09 2gdx h ALA 20 N 0.88 0.30 -0.19 1.53 0.00 -1.41 -2.44 119.26 117.92 2gdx h ALA 20 Ca 0.06 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 54.84 2gdx h ALA 20 Cb 0.22 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2gdx h ALA 20 CO -0.00 -0.07 0.07 1.49 0.00 0.00 0.00 179.25 180.74 2gdx h GLU 21 N 0.21 0.16 -0.32 0.00 4.57 -1.32 -0.20 114.58 117.67 2gdx h GLU 21 Ca 0.07 -0.01 -0.11 0.00 -1.18 0.00 0.00 59.36 58.13 2gdx h GLU 21 Cb 0.24 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 28.78 2gdx h GLU 21 CO -0.00 0.10 -0.26 0.97 -1.18 0.00 0.00 179.01 178.64 2gdx h ILE 22 N 0.16 1.27 0.00 2.32 2.10 -1.04 -2.66 117.51 119.66 2gdx h ILE 22 Ca 0.08 -1.36 -0.03 0.00 1.08 0.00 0.00 64.86 64.64 2gdx h ILE 22 Cb 0.05 1.31 -0.00 0.00 -1.09 0.00 0.00 36.82 37.09 2gdx h ILE 22 CO -0.08 0.44 -0.18 -0.50 -1.08 0.00 0.00 178.15 176.75 2gdx h TRP 23 N 0.56 0.00 0.00 2.19 4.06 -1.22 -2.97 115.95 118.57 2gdx h TRP 23 Ca 0.07 0.00 0.00 0.00 2.06 0.00 0.00 58.89 61.02 2gdx h TRP 23 Cb 0.74 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 28.90 2gdx h TRP 23 CO 0.03 0.72 0.00 -0.85 -3.56 0.00 0.00 178.44 174.78 2gdx n GLU 24 N -4.64 0.20 0.00 0.49 0.28 -0.10 -1.22 120.64 115.65 2gdx n GLU 24 Ca -0.10 0.04 0.03 0.00 -0.16 0.00 0.00 57.16 56.97 2gdx n GLU 24 Cb 0.36 -1.50 0.02 0.00 1.43 0.00 0.00 31.44 31.75 2gdx n GLU 24 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 2gdx n ARG 25 N -1.39 -0.12 -0.01 3.44 5.12 -1.00 -2.32 116.66 120.38 2gdx n ARG 25 Ca 0.10 -0.80 0.01 0.00 -1.93 0.00 0.00 57.85 55.23 2gdx n ARG 25 Cb 0.26 -1.09 -0.04 0.00 -1.16 0.00 0.00 32.46 30.43 2gdx n ARG 25 CO 0.00 0.00 0.00 1.55 -1.93 0.00 0.00 177.63 177.25 2gdx n VAL 26 N 0.26 0.11 0.00 1.55 3.14 -1.11 -4.86 118.33 117.43 2gdx n VAL 26 Ca 0.03 -0.14 0.00 0.00 -2.96 0.00 0.00 64.34 61.27 2gdx n VAL 26 Cb 0.13 -0.08 0.00 0.00 -1.06 0.00 0.00 33.84 32.84 2gdx n VAL 26 CO 0.00 0.00 0.00 -0.11 -6.46 0.00 0.00 176.83 170.26 2gdx n LEU 27 N -1.85 0.00 -3.50 6.55 7.94 -0.36 -4.90 117.00 120.88 2gdx n LEU 27 Ca -0.03 0.00 -0.40 0.00 -1.11 0.00 0.00 56.01 54.47 2gdx n LEU 27 Cb 0.32 0.00 -0.01 0.00 0.53 0.00 0.00 43.42 44.25 2gdx n LEU 27 CO 0.10 -0.18 2.69 0.61 -1.11 0.00 0.00 177.39 179.50 2gdx n GLY 28 N 3.44 4.77 3.58 -3.96 0.00 -1.16 -4.93 105.19 106.94 2gdx n GLY 28 Ca 0.00 -1.84 -0.41 0.00 0.00 0.00 0.00 46.02 43.77 2gdx n GLY 28 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2gdx s VAL 29 N 0.52 3.38 0.00 1.61 0.11 -0.98 -4.17 120.40 120.87 2gdx s VAL 29 Ca 0.56 0.33 0.00 0.00 -2.93 0.00 0.00 61.98 59.94 2gdx s VAL 29 Cb 0.17 -3.67 0.00 0.00 -1.53 0.00 0.00 36.38 31.34 2gdx s VAL 29 CO -0.07 -0.54 0.00 -1.54 -3.33 0.00 0.00 175.10 169.62 2gdx n SER 30 N 11.70 0.00 -0.10 3.54 3.41 -1.26 -5.07 113.62 125.84 2gdx n SER 30 Ca 0.23 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.84 2gdx n SER 30 Cb 0.49 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.44 2gdx n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2gdx n GLY 31 N -0.52 -0.16 0.07 5.00 0.00 -1.26 -4.78 105.19 103.54 2gdx n GLY 31 Ca 0.00 -0.76 0.00 0.00 0.00 0.00 0.00 46.02 45.26 2gdx n GLY 31 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 2gdx n ILE 32 N 0.57 0.00 0.00 -0.61 -6.64 -1.22 0.22 119.36 111.68 2gdx n ILE 32 Ca 0.00 0.00 0.00 0.00 -1.77 0.00 0.00 62.75 60.98 2gdx n ILE 32 Cb 0.00 -0.24 0.00 0.00 -1.44 0.00 0.00 39.64 37.96 2gdx n ILE 32 CO 0.00 0.00 0.00 0.61 -1.77 0.00 0.00 176.55 175.39 2gdx n GLY 33 N 2.33 0.74 2.57 3.28 0.00 -1.26 -3.00 105.19 109.85 2gdx n GLY 33 Ca 0.00 0.46 -0.11 0.00 0.00 0.00 0.00 46.02 46.38 2gdx n GLY 33 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 2gdx n ILE 34 N 0.00 0.65 0.00 -0.61 5.41 -1.26 -4.82 119.36 118.72 2gdx n ILE 34 Ca 0.00 -3.17 0.00 0.00 1.00 0.00 0.00 62.75 60.58 2gdx n ILE 34 Cb 0.00 0.54 0.00 0.00 -0.71 0.00 0.00 39.64 39.47 2gdx n ILE 34 CO 0.00 0.00 0.00 0.18 0.00 0.00 0.00 176.55 176.73 2gdx n LEU 35 N -0.03 0.00 -3.95 1.39 4.77 -1.16 -4.90 117.00 113.12 2gdx n LEU 35 Ca 0.11 0.00 -0.43 0.00 -0.03 0.00 0.00 56.01 55.66 2gdx n LEU 35 Cb 0.79 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.88 2gdx n LEU 35 CO 0.22 0.00 1.91 -0.67 -1.33 0.00 0.00 177.39 177.52 2gdx n ASP 36 N 0.00 5.05 -4.67 -1.43 2.03 -1.26 -4.89 116.55 111.38 2gdx n ASP 36 Ca 0.00 -3.08 -0.24 0.00 0.52 0.00 0.00 54.79 51.99 2gdx n ASP 36 Cb 0.00 -1.50 -0.08 0.00 -0.72 0.00 0.00 41.12 38.82 2gdx n ASP 36 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2gdx s ASN 37 N 1.29 4.39 0.19 1.67 4.22 -1.26 -4.40 114.94 121.04 2gdx s ASN 37 Ca 0.41 -0.88 0.25 0.00 -2.14 0.00 0.00 52.86 50.50 2gdx s ASN 37 Cb 0.08 -0.63 0.67 0.00 1.28 0.00 0.00 41.25 42.65 2gdx s ASN 37 CO 0.00 -0.24 1.65 2.22 -2.04 0.00 0.00 177.10 178.69 2gdx n PHE 38 N -1.02 0.86 0.00 1.54 1.16 -1.26 -3.39 117.46 115.35 2gdx n PHE 38 Ca -0.04 0.25 0.00 0.00 -1.87 0.00 0.00 57.45 55.79 2gdx n PHE 38 Cb 0.62 -0.88 0.00 0.00 -1.61 0.00 0.00 39.48 37.61 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 -2.25 0.00 -2.09 2.97 7.35 -1.26 -3.43 117.46 118.75 2gdx n PHE 39 Ca 0.05 0.00 -0.42 0.00 -0.76 0.00 0.00 57.45 56.32 2gdx n PHE 39 Cb 0.44 0.00 -0.03 0.00 0.35 0.00 0.00 39.48 40.24 2gdx n PHE 39 CO 0.00 0.00 0.00 -0.65 -0.76 0.00 0.00 176.76 175.35 2gdx s GLN 40 N 0.01 4.25 0.00 -4.13 1.11 -1.26 -2.01 119.66 117.62 2gdx s GLN 40 Ca 0.00 2.13 0.00 0.00 0.01 0.00 0.00 55.36 57.50 2gdx s GLN 40 Cb 0.00 -3.56 0.00 0.00 -1.01 0.00 0.00 33.01 28.44 2gdx s GLN 40 CO 0.00 -0.63 0.00 1.51 0.01 0.00 0.00 175.29 176.18 2gdx n ILE 41 N 4.64 0.00 0.01 1.08 3.06 0.78 -4.26 119.36 124.67 2gdx n ILE 41 Ca 0.14 0.00 -0.05 0.00 -2.50 0.00 0.00 62.75 60.35 2gdx n ILE 41 Cb 0.42 -0.00 -0.03 0.00 0.54 0.00 0.00 39.64 40.57 2gdx n ILE 41 CO 0.00 0.00 0.00 1.23 -2.50 0.00 0.00 176.55 175.28 2gdx h GLY 42 N 0.00 -0.15 0.00 4.50 0.00 -1.42 -3.50 103.07 102.51 2gdx h GLY 42 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.39 2gdx h GLY 42 CO 0.00 -0.05 0.00 0.61 0.00 0.00 0.00 176.54 177.10 2gdx n GLY 43 N 1.33 0.61 3.48 4.60 0.00 -1.22 -4.97 105.19 109.01 2gdx n GLY 43 Ca -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.97 0.16 1.61 -3.43 -1.26 -4.64 115.29 106.75 2gdx s HIS 44 Ca 0.00 1.63 -0.16 0.00 -0.80 0.00 0.00 55.06 55.72 2gdx s HIS 44 Cb 0.00 0.56 -0.07 0.00 -1.43 0.00 0.00 32.58 31.64 2gdx s HIS 44 CO 0.00 -0.49 0.59 -1.12 -2.00 0.00 0.00 174.74 171.73 2gdx s SER 45 N 2.66 6.91 -0.82 7.38 0.01 -1.26 -4.99 113.70 123.59 2gdx s SER 45 Ca -0.03 1.18 -0.25 0.00 1.31 0.00 0.00 55.95 58.16 2gdx s SER 45 Cb -0.09 -2.33 -0.05 0.00 0.21 0.00 0.00 66.02 63.77 2gdx s SER 45 CO -0.18 0.10 1.96 -0.76 0.41 0.00 0.00 173.24 174.77 2gdx s LEU 46 N -1.88 3.18 -0.03 2.44 1.43 -1.26 -4.41 118.68 118.16 2gdx s LEU 46 Ca 0.38 -0.37 -0.30 0.00 -1.03 0.00 0.00 54.13 52.81 2gdx s LEU 46 Cb -0.16 -2.55 0.11 0.00 0.03 0.00 0.00 46.19 43.62 2gdx s LEU 46 CO 0.20 -2.72 1.10 -0.75 0.23 0.00 0.00 176.35 174.40 2gdx s LYS 47 N 7.13 0.65 0.57 1.70 2.20 -1.26 -5.02 119.74 125.71 2gdx s LYS 47 Ca 0.71 -0.30 0.26 0.00 -0.36 0.00 0.00 55.97 56.27 2gdx s LYS 47 Cb -0.09 0.26 1.65 0.00 -1.51 0.00 0.00 37.83 38.13 2gdx s LYS 47 CO 0.05 -0.29 2.21 0.00 -0.36 0.00 0.00 175.35 176.96 2gdx h ALA 48 N 2.00 1.70 -0.93 3.13 0.00 -2.00 -1.41 119.26 121.76 2gdx h ALA 48 Ca -0.21 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 54.72 2gdx h ALA 48 Cb 1.21 0.00 -0.05 0.00 0.00 0.00 0.00 17.79 18.95 2gdx h ALA 48 CO 0.27 -0.04 0.61 0.52 0.00 0.00 0.00 179.25 180.61 2gdx h MET 49 N 0.00 1.20 -0.04 0.00 2.86 -1.95 0.83 114.93 117.82 2gdx h MET 49 Ca 0.01 -0.07 -0.23 0.00 -2.06 0.00 0.00 59.70 57.35 2gdx h MET 49 Cb 0.06 -0.27 0.01 0.00 0.06 0.00 0.00 31.60 31.46 2gdx h MET 49 CO -0.00 0.79 -0.90 0.00 1.06 0.00 0.00 176.91 177.86 2gdx h ALA 50 N 1.43 0.33 -0.54 6.32 0.00 -1.47 -2.49 119.26 122.84 2gdx h ALA 50 Ca 0.35 -0.67 -0.04 0.00 0.00 0.00 0.00 54.91 54.55 2gdx h ALA 50 Cb -0.10 -0.00 -0.02 0.00 0.00 0.00 0.00 17.79 17.66 2gdx h ALA 50 CO -0.08 0.75 0.18 0.28 0.00 0.00 0.00 179.25 180.37 2gdx h VAL 51 N 0.34 1.23 -0.56 0.00 2.07 -1.22 0.34 116.25 118.47 2gdx h VAL 51 Ca -0.08 -0.76 -0.05 0.00 0.82 0.00 0.00 66.70 66.63 2gdx h VAL 51 Cb 1.53 0.71 -0.02 0.00 -1.52 0.00 0.00 31.29 31.99 2gdx h VAL 51 CO 0.17 0.29 0.16 0.00 0.02 0.00 0.00 177.57 178.20 2gdx h ALA 52 N 1.04 0.73 -0.27 1.67 0.00 -0.87 -1.63 119.26 119.94 2gdx h ALA 52 Ca 0.18 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.80 2gdx h ALA 52 Cb 0.26 -0.21 -0.02 0.00 0.00 0.00 0.00 17.79 17.82 2gdx h ALA 52 CO -0.01 0.41 -0.16 0.00 0.00 0.00 0.00 179.25 179.49 2gdx h ALA 53 N 1.03 1.23 -0.05 0.00 0.00 -1.25 -1.40 119.26 118.82 2gdx h ALA 53 Ca 0.18 -0.28 -0.00 0.00 0.00 0.00 0.00 54.91 54.80 2gdx h ALA 53 Cb 0.31 -0.13 -0.00 0.00 0.00 0.00 0.00 17.79 17.97 2gdx h ALA 53 CO -0.00 0.50 0.02 0.37 0.00 0.00 0.00 179.25 180.14 2gdx h GLN 54 N 0.43 0.08 -0.01 0.00 5.75 -0.39 -1.09 115.11 119.87 2gdx h GLN 54 Ca 0.08 -0.02 -0.19 0.00 -0.15 0.00 0.00 58.65 58.37 2gdx h GLN 54 Cb 0.53 -0.01 -0.01 0.00 1.07 0.00 0.00 27.48 29.05 2gdx h GLN 54 CO 0.03 0.23 -0.82 -0.39 -2.65 0.00 0.00 178.83 175.24 2gdx h VAL 55 N -0.09 1.46 -0.02 2.39 -1.51 -1.23 0.47 116.25 117.74 2gdx h VAL 55 Ca 0.02 -2.47 -0.15 0.00 -1.23 0.00 0.00 66.70 62.87 2gdx h VAL 55 Cb 0.18 2.36 -0.02 0.00 -2.13 0.00 0.00 31.29 31.68 2gdx h VAL 55 CO -0.00 0.72 -0.70 -0.74 -1.23 0.00 0.00 177.57 175.62 2gdx h HIS 56 N 0.13 0.12 -0.00 5.19 2.76 -1.23 -2.46 115.15 119.67 2gdx h HIS 56 Ca -0.04 -0.06 0.00 0.00 -2.20 0.00 0.00 60.37 58.08 2gdx h HIS 56 Cb 1.42 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 30.36 2gdx h HIS 56 CO 0.03 0.76 -0.36 2.89 -1.30 0.00 0.00 177.93 179.95 2gdx n ARG 57 N -3.74 0.03 -2.58 5.26 -4.01 -0.42 -4.97 116.66 106.22 2gdx n ARG 57 Ca -0.02 -0.01 -0.07 0.00 -1.04 0.00 0.00 57.85 56.71 2gdx n ARG 57 Cb 0.69 -1.50 0.03 0.00 -3.04 0.00 0.00 32.46 28.64 2gdx n ARG 57 CO 0.00 0.00 0.00 0.39 -3.04 0.00 0.00 177.63 174.98 2gdx n GLU 58 N -1.47 -1.28 -1.12 2.89 -0.58 -0.46 -4.81 120.64 113.80 2gdx n GLU 58 Ca 0.06 0.69 -0.00 0.00 -0.42 0.00 0.00 57.16 57.49 2gdx n GLU 58 Cb 0.34 -4.24 -0.00 0.00 -0.57 0.00 0.00 31.44 26.97 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 -2.33 -0.27 0.02 -0.32 4.02 0.15 -4.99 117.16 113.45 2gdx n TYR 59 Ca -0.03 0.16 0.11 0.00 -0.01 0.00 0.00 57.90 58.12 2gdx n TYR 59 Cb 0.56 -2.06 -0.12 0.00 -0.02 0.00 0.00 39.34 37.69 2gdx n TYR 59 CO 0.00 0.00 0.00 0.94 -1.01 0.00 0.00 176.86 176.79 2gdx n GLN 60 N 0.10 0.64 0.00 -0.72 0.00 -1.26 -5.04 117.38 111.11 2gdx n GLN 60 Ca -0.00 -0.10 0.00 0.00 -0.00 0.00 0.00 57.00 56.89 2gdx n GLN 60 Cb 0.00 -1.61 0.00 0.00 0.00 0.00 0.00 30.24 28.63 2gdx n GLN 60 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.06 177.34 2gdx n VAL 61 N -2.38 0.00 -0.58 1.69 0.31 -1.26 -2.51 118.33 113.59 2gdx n VAL 61 Ca -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.30 2gdx n VAL 61 Cb 0.57 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.50 2gdx n VAL 61 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2gdx n GLU 62 N 1.44 1.01 -3.76 5.55 1.02 -1.26 -4.97 120.64 119.66 2gdx n GLU 62 Ca 0.00 -0.81 -0.30 0.00 -0.02 0.00 0.00 57.16 56.03 2gdx n GLU 62 Cb 0.00 -0.71 -0.14 0.00 -0.02 0.00 0.00 31.44 30.57 2gdx n GLU 62 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 2gdx s LEU 63 N -0.36 2.91 0.06 -4.62 1.02 -1.04 -4.94 118.68 111.70 2gdx s LEU 63 Ca 0.00 -2.42 -0.31 0.00 0.02 0.00 0.00 54.13 51.43 2gdx s LEU 63 Cb 0.00 -1.10 -0.07 0.00 0.02 0.00 0.00 46.19 45.04 2gdx s LEU 63 CO 0.00 -0.30 1.36 -2.16 0.02 0.00 0.00 176.35 175.27 2gdx s PRO 64 N 0.60 4.33 -0.21 1.29 0.04 -1.26 -4.95 135.00 134.84 2gdx s PRO 64 Ca 0.15 1.98 -0.17 0.00 0.04 0.00 0.00 61.00 63.00 2gdx s PRO 64 Cb -0.23 -3.39 0.06 0.00 0.04 0.00 0.00 34.50 30.98 2gdx s PRO 64 CO -0.05 -0.46 0.54 -1.17 0.04 0.00 0.00 177.00 175.90 2gdx s LEU 65 N 1.57 -0.16 -1.29 -3.56 0.20 -1.26 -4.68 118.68 109.50 2gdx s LEU 65 Ca 0.63 1.11 -0.03 0.00 0.69 0.00 0.00 54.13 56.53 2gdx s LEU 65 Cb -0.34 1.85 0.01 0.00 -0.43 0.00 0.00 46.19 47.28 2gdx s LEU 65 CO 0.29 -0.19 0.94 1.17 -0.29 0.00 0.00 176.35 178.26 2gdx n LYS 66 N 3.10 -6.23 -3.91 1.98 3.00 -1.25 -4.98 118.16 109.87 2gdx n LYS 66 Ca -0.15 0.75 -0.10 0.00 -0.00 0.00 0.00 58.31 58.81 2gdx n LYS 66 Cb 0.56 -5.63 -0.01 0.00 0.00 0.00 0.00 35.03 29.95 2gdx n LYS 66 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94 2gdx s VAL 67 N -3.44 0.00 0.36 3.15 0.11 -1.25 -4.91 120.40 114.43 2gdx s VAL 67 Ca 0.16 -1.20 0.10 0.00 -2.93 0.00 0.00 61.98 58.12 2gdx s VAL 67 Cb -0.08 -2.51 0.33 0.00 -1.53 0.00 0.00 36.38 32.60 2gdx s VAL 67 CO 0.76 0.00 1.87 -0.07 -3.33 0.00 0.00 175.10 174.33 2gdx h LEU 68 N 2.07 0.62 -0.45 2.54 3.38 -1.94 0.08 115.31 121.61 2gdx h LEU 68 Ca -0.27 0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.74 2gdx h LEU 68 Cb 1.25 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.92 2gdx h LEU 68 CO 0.35 0.31 0.00 0.49 0.09 0.00 0.00 178.44 179.68 2gdx n PHE 69 N -4.56 0.07 -3.13 1.13 3.72 -1.26 -4.32 117.46 109.10 2gdx n PHE 69 Ca 0.17 -0.03 -0.20 0.00 -0.05 0.00 0.00 57.45 57.34 2gdx n PHE 69 Cb 0.49 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.98 2gdx n PHE 69 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2gdx n ALA 70 N -0.37 1.48 -3.64 4.37 0.00 0.01 -0.16 120.51 122.21 2gdx n ALA 70 Ca 0.17 -2.75 -0.07 0.00 0.00 0.00 0.00 53.44 50.79 2gdx n ALA 70 Cb 0.18 -0.95 -0.07 0.00 0.00 0.00 0.00 19.45 18.62 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 -0.33 0.35 0.00 0.00 0.74 -1.25 -3.84 119.66 115.33 2gdx s GLN 71 Ca 0.33 0.36 0.00 0.00 0.05 0.00 0.00 55.36 56.10 2gdx s GLN 71 Cb 0.13 0.17 0.00 0.00 1.10 0.00 0.00 33.01 34.41 2gdx s GLN 71 CO -0.15 -0.05 0.12 -2.30 -0.55 0.00 0.00 175.29 172.35 2gdx n PRO 72 N 1.79 0.00 -2.79 1.67 -0.02 -1.26 -4.78 135.00 129.61 2gdx n PRO 72 Ca -0.11 0.00 -0.40 0.00 -2.02 0.00 0.00 63.50 60.97 2gdx n PRO 72 Cb 0.56 -0.54 -0.05 0.00 -0.02 0.00 0.00 33.50 33.46 2gdx n PRO 72 CO 0.00 0.00 0.00 0.95 1.98 0.00 0.00 175.50 178.43 2gdx s THR 73 N -0.24 4.38 0.42 3.45 -4.23 -1.26 -4.94 115.64 113.23 2gdx s THR 73 Ca 0.00 1.99 0.27 0.00 -1.18 0.00 0.00 61.69 62.77 2gdx s THR 73 Cb 0.00 -4.29 0.29 0.00 1.34 0.00 0.00 72.50 69.84 2gdx s THR 73 CO 0.00 0.40 2.07 0.40 -0.54 0.00 0.00 174.62 176.95 2gdx h ILE 74 N 3.72 0.59 -0.98 2.99 1.08 -1.91 -2.40 117.51 120.60 2gdx h ILE 74 Ca -0.44 -0.52 0.24 0.00 -0.39 0.00 0.00 64.86 63.75 2gdx h ILE 74 Cb 1.21 1.34 -0.07 0.00 -3.07 0.00 0.00 36.82 36.22 2gdx h ILE 74 CO 0.70 0.12 0.65 0.07 -0.69 0.00 0.00 178.15 179.00 2gdx h LYS 75 N 0.00 0.32 0.04 2.37 2.10 -1.92 0.46 116.57 119.94 2gdx h LYS 75 Ca -0.00 -0.02 -0.00 0.00 -2.00 0.00 0.00 60.65 58.63 2gdx h LYS 75 Cb 0.33 -0.07 0.00 0.00 -0.90 0.00 0.00 32.23 31.58 2gdx h LYS 75 CO 0.02 0.21 -0.02 0.00 -2.00 0.00 0.00 179.45 177.66 2gdx h ALA 76 N 1.59 -0.05 0.00 0.07 0.00 -1.84 -2.86 119.26 116.18 2gdx h ALA 76 Ca 0.52 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 55.18 2gdx h ALA 76 Cb 1.44 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.25 2gdx h ALA 76 CO -0.19 -0.27 0.00 1.37 0.00 0.00 0.00 179.25 180.16 2gdx h LEU 77 N -0.57 0.00 -0.37 0.00 8.10 -1.55 -2.59 115.31 118.33 2gdx h LEU 77 Ca -0.01 0.00 -0.18 0.00 0.11 0.00 0.00 57.88 57.80 2gdx h LEU 77 Cb 0.52 0.00 -0.02 0.00 -0.44 0.00 0.00 40.66 40.72 2gdx h LEU 77 CO 0.01 0.00 -0.82 0.00 -4.11 0.00 0.00 178.44 173.52 2gdx h ALA 78 N 2.29 0.62 -0.42 0.17 0.00 -0.82 0.56 119.26 121.66 2gdx h ALA 78 Ca 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 54.91 54.21 2gdx h ALA 78 Cb 0.51 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.20 2gdx h ALA 78 CO 0.00 0.92 0.00 0.00 0.00 0.00 0.00 179.25 180.17 2gdx n GLN 79 N -3.66 2.44 0.00 0.00 10.64 -0.99 -3.37 117.38 122.44 2gdx n GLN 79 Ca -0.02 -2.18 0.00 0.00 -1.83 0.00 0.00 57.00 52.97 2gdx n GLN 79 Cb 0.77 -1.50 0.00 0.00 -0.86 0.00 0.00 30.24 28.65 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 1.36 0.00 -0.06 2.61 4.01 -1.11 -4.94 117.16 119.02 2gdx n TYR 80 Ca 0.20 0.00 -0.13 0.00 -0.16 0.00 0.00 57.90 57.81 2gdx n TYR 80 Cb 0.57 0.23 -0.04 0.00 -0.31 0.00 0.00 39.34 39.79 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 -2.60 0.81 0.30 -0.72 0.31 -0.13 -4.64 118.33 111.67 2gdx n VAL 81 Ca 0.00 -0.12 0.14 0.00 -0.01 0.00 0.00 64.34 64.35 2gdx n VAL 81 Cb 0.22 -1.72 0.63 0.00 -0.91 0.00 0.00 33.84 32.07 2gdx n VAL 81 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2gdx h ALA 82 N -0.47 1.00 0.00 3.52 0.00 -0.16 0.15 119.26 123.30 2gdx h ALA 82 Ca -0.29 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.62 2gdx h ALA 82 Cb 1.18 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.97 2gdx h ALA 82 CO -0.18 0.00 0.00 1.15 0.00 0.00 0.00 179.25 180.22 2gdx h THR 83 N 0.00 0.00 -2.05 0.00 2.02 -1.75 -3.38 112.91 107.75 2gdx h THR 83 Ca 0.00 -0.61 -0.73 0.00 0.77 0.00 0.00 66.41 65.83 2gdx h THR 83 Cb 0.24 1.57 -0.17 0.00 -1.74 0.00 0.00 68.15 68.05 2gdx h THR 83 CO 0.00 0.00 1.43 -0.60 0.37 0.00 0.00 175.52 176.72 2gdx s ARG 84 N -3.30 4.08 0.00 6.66 6.06 0.04 -5.11 118.95 127.39 2gdx s ARG 84 Ca 0.06 -2.54 0.00 0.00 -2.50 0.00 0.00 55.73 50.76 2gdx s ARG 84 Cb 0.09 -5.11 0.00 0.00 0.06 0.00 0.00 34.95 29.99 2gdx s ARG 84 CO 0.57 -1.81 0.00 0.43 -2.50 0.00 0.00 175.30 171.99