#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aoi s LYS 25 N 0.00 1.86 -0.67 1.97 1.02 -1.26 -5.11 119.74 117.56 1aoi s LYS 25 Ca 0.00 -1.97 -0.07 0.00 0.02 0.00 0.00 55.97 53.94 1aoi s LYS 25 Cb 0.00 0.37 0.17 0.00 -0.52 0.00 0.00 37.83 37.85 1aoi s LYS 25 CO 0.00 -0.72 0.53 0.50 -0.92 0.00 0.00 175.35 174.74 1aoi s ARG 26 N -3.22 2.89 -0.59 1.68 3.52 -1.26 -5.05 118.95 116.93 1aoi s ARG 26 Ca 0.38 -2.39 -0.16 0.00 -0.13 0.00 0.00 55.73 53.43 1aoi s ARG 26 Cb 0.01 -3.99 0.14 0.00 -1.56 0.00 0.00 34.95 29.55 1aoi s ARG 26 CO 0.27 -1.22 0.56 1.03 -0.81 0.00 0.00 175.30 175.13 1aoi s ARG 27 N 0.23 3.09 0.00 5.12 0.52 -1.26 -5.05 118.95 121.60 1aoi s ARG 27 Ca 0.15 -1.79 0.00 0.00 -0.52 0.00 0.00 55.73 53.58 1aoi s ARG 27 Cb -0.18 -4.32 0.00 0.00 0.52 0.00 0.00 34.95 30.97 1aoi s ARG 27 CO -0.05 -1.35 0.00 1.63 0.02 0.00 0.00 175.30 175.56 1aoi n LYS 28 N 5.17 2.36 0.15 3.54 5.02 -1.26 -5.10 118.16 128.04 1aoi n LYS 28 Ca -0.09 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.20 1aoi n LYS 28 Cb 0.41 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.42 1aoi n LYS 28 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1aoi n THR 29 N -0.04 0.00 -2.15 -0.18 -2.24 -1.26 -5.18 114.28 103.23 1aoi n THR 29 Ca 0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 1aoi n THR 29 Cb 0.00 -0.06 0.00 0.00 -2.10 0.00 0.00 70.33 68.17 1aoi n THR 29 CO 0.00 0.00 0.00 -1.14 -0.57 0.00 0.00 175.07 173.36 1aoi n ARG 30 N -3.14 -4.61 -3.54 -0.78 0.63 -1.26 -5.09 116.66 98.87 1aoi n ARG 30 Ca 0.00 3.29 -0.25 0.00 -0.92 0.00 0.00 57.85 59.97 1aoi n ARG 30 Cb 0.00 -3.89 -0.15 0.00 0.45 0.00 0.00 32.46 28.88 1aoi n ARG 30 CO 0.00 0.00 0.00 0.15 -2.51 0.00 0.00 177.63 175.27 1aoi s LYS 31 N -0.47 0.17 0.83 -0.14 3.01 -1.26 -5.15 119.74 116.72 1aoi s LYS 31 Ca 0.00 -0.25 -0.12 0.00 -1.01 0.00 0.00 55.97 54.58 1aoi s LYS 31 Cb 0.00 -1.30 0.09 0.00 -1.01 0.00 0.00 37.83 35.61 1aoi s LYS 31 CO 0.00 -0.87 1.18 -1.83 0.51 0.00 0.00 175.35 174.34 1aoi s GLU 32 N 2.17 1.55 0.33 1.68 -1.05 -1.26 -5.06 118.70 117.06 1aoi s GLU 32 Ca 0.07 1.67 -0.04 0.00 -0.15 0.00 0.00 54.97 56.52 1aoi s GLU 32 Cb -0.16 -1.77 0.00 0.00 -0.44 0.00 0.00 34.13 31.76 1aoi s GLU 32 CO -0.25 -2.26 0.47 0.45 0.95 0.00 0.00 175.26 174.62 1aoi s SER 33 N -2.34 0.74 0.00 0.83 0.15 -1.26 -5.04 113.70 106.78 1aoi s SER 33 Ca 0.71 -1.41 0.10 0.00 0.70 0.00 0.00 55.95 56.05 1aoi s SER 33 Cb -0.26 0.65 0.12 0.00 -1.71 0.00 0.00 66.02 64.82 1aoi s SER 33 CO 0.52 -1.28 0.90 -1.22 1.20 0.00 0.00 173.24 173.37 1aoi n TYR 34 N -0.53 0.09 -0.41 3.44 4.01 -1.26 -4.83 117.16 117.67 1aoi n TYR 34 Ca 0.00 -0.11 -0.10 0.00 -0.16 0.00 0.00 57.90 57.53 1aoi n TYR 34 Cb 0.62 -0.01 -0.09 0.00 -0.31 0.00 0.00 39.34 39.55 1aoi n TYR 34 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1aoi n ALA 35 N 0.52 -0.60 -0.13 -0.72 0.00 -1.26 -0.19 120.51 118.12 1aoi n ALA 35 Ca 0.07 0.83 0.05 0.00 0.00 0.00 0.00 53.44 54.39 1aoi n ALA 35 Cb 0.28 -0.15 0.37 0.00 0.00 0.00 0.00 19.45 19.96 1aoi n ALA 35 CO 0.00 0.00 0.00 -0.84 0.00 0.00 0.00 177.50 176.66 1aoi h ILE 36 N 0.00 1.06 -0.14 0.00 3.07 -1.99 0.24 117.51 119.75 1aoi h ILE 36 Ca 0.16 -0.24 -0.19 0.00 1.55 0.00 0.00 64.86 66.14 1aoi h ILE 36 Cb 0.41 0.29 0.01 0.00 -0.27 0.00 0.00 36.82 37.25 1aoi h ILE 36 CO -0.92 0.13 -0.67 1.88 -1.05 0.00 0.00 178.15 177.53 1aoi h TYR 37 N 0.71 0.95 -0.08 0.16 0.05 -1.38 0.46 116.97 117.84 1aoi h TYR 37 Ca 0.26 -0.41 0.01 0.00 0.05 0.00 0.00 58.73 58.64 1aoi h TYR 37 Cb 0.14 -0.15 -0.01 0.00 1.01 0.00 0.00 36.73 37.71 1aoi h TYR 37 CO -0.00 1.23 -0.01 0.28 -1.05 0.00 0.00 178.16 178.61 1aoi h VAL 38 N 0.40 0.93 -0.34 -2.88 2.07 0.09 -2.47 116.25 114.04 1aoi h VAL 38 Ca -0.04 -0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.54 1aoi h VAL 38 Cb 1.30 0.92 -0.07 0.00 -1.52 0.00 0.00 31.29 31.92 1aoi h VAL 38 CO 0.14 0.00 -0.11 0.22 0.02 0.00 0.00 177.57 177.85 1aoi h TYR 39 N 0.01 -0.24 -0.30 1.57 3.20 -0.35 0.15 116.97 121.02 1aoi h TYR 39 Ca 0.04 0.03 0.07 0.00 3.14 0.00 0.00 58.73 62.01 1aoi h TYR 39 Cb 0.05 0.16 -0.07 0.00 1.54 0.00 0.00 36.73 38.41 1aoi h TYR 39 CO -0.13 -0.17 -0.18 0.87 -1.64 0.00 0.00 178.16 176.91 1aoi h LYS 40 N -0.03 -0.15 -0.68 1.82 1.57 -0.55 -0.05 116.57 118.51 1aoi h LYS 40 Ca 0.17 0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.96 1aoi h LYS 40 Cb 0.28 0.03 -0.03 0.00 0.08 0.00 0.00 32.23 32.59 1aoi h LYS 40 CO -0.37 -0.10 0.42 0.28 -0.57 0.00 0.00 179.45 179.11 1aoi h VAL 41 N -0.15 1.19 -0.61 0.50 2.07 -0.98 -1.75 116.25 116.52 1aoi h VAL 41 Ca 0.16 -0.41 0.12 0.00 0.82 0.00 0.00 66.70 67.39 1aoi h VAL 41 Cb 0.39 0.24 -0.10 0.00 -1.52 0.00 0.00 31.29 30.31 1aoi h VAL 41 CO -0.39 0.20 0.02 0.25 0.02 0.00 0.00 177.57 177.67 1aoi h LEU 42 N 0.92 -0.22 -1.67 2.57 5.85 0.10 0.18 115.31 123.04 1aoi h LEU 42 Ca 0.24 0.14 -0.04 0.00 0.84 0.00 0.00 57.88 59.07 1aoi h LEU 42 Cb -0.04 0.25 -0.01 0.00 0.37 0.00 0.00 40.66 41.23 1aoi h LEU 42 CO -0.05 -0.09 -0.18 0.11 -0.34 0.00 0.00 178.44 177.89 1aoi h LYS 43 N 0.14 0.00 -0.12 1.25 1.79 -0.24 -2.60 116.57 116.78 1aoi h LYS 43 Ca 0.32 0.00 -0.07 0.00 -2.18 0.00 0.00 60.65 58.72 1aoi h LYS 43 Cb 0.51 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.16 1aoi h LYS 43 CO -0.50 0.18 -0.19 1.96 -1.08 0.00 0.00 179.45 179.82 1aoi h GLN 44 N 0.00 0.34 -0.02 3.15 4.20 0.00 -3.08 115.11 119.71 1aoi h GLN 44 Ca -0.00 -0.20 -0.10 0.00 0.06 0.00 0.00 58.65 58.40 1aoi h GLN 44 Cb 0.45 0.02 0.01 0.00 0.30 0.00 0.00 27.48 28.25 1aoi h GLN 44 CO 0.02 0.78 -0.38 -0.39 -0.67 0.00 0.00 178.83 178.19 1aoi h VAL 45 N -0.08 1.48 -2.85 -0.54 -1.51 -1.26 -3.41 116.25 108.08 1aoi h VAL 45 Ca 0.01 -1.94 -0.60 0.00 -1.23 0.00 0.00 66.70 62.94 1aoi h VAL 45 Cb 0.75 2.61 -0.40 0.00 -2.13 0.00 0.00 31.29 32.13 1aoi h VAL 45 CO 0.04 0.55 -0.77 -1.00 -1.23 0.00 0.00 177.57 175.16 1aoi s HIS 46 N -3.27 1.62 0.44 5.19 3.76 -0.99 -5.03 115.29 117.00 1aoi s HIS 46 Ca -0.15 -2.21 0.20 0.00 -0.15 0.00 0.00 55.06 52.76 1aoi s HIS 46 Cb 0.02 -1.59 1.16 0.00 1.11 0.00 0.00 32.58 33.29 1aoi s HIS 46 CO 0.78 -0.79 1.84 -1.35 -0.85 0.00 0.00 174.74 174.36 1aoi h PRO 47 N 6.74 0.32 -0.48 8.40 0.11 -1.73 -2.62 132.00 142.75 1aoi h PRO 47 Ca 0.02 -0.02 -0.15 0.00 0.11 0.00 0.00 66.00 65.97 1aoi h PRO 47 Cb 0.94 -0.07 -0.09 0.00 0.11 0.00 0.00 31.00 31.88 1aoi h PRO 47 CO 0.42 0.21 0.10 -0.25 -0.21 0.00 0.00 178.00 178.27 1aoi n ASP 48 N -4.49 3.76 -4.56 -2.05 8.00 -1.26 -4.90 116.55 111.05 1aoi n ASP 48 Ca 0.21 -3.34 -0.30 0.00 0.71 0.00 0.00 54.79 52.07 1aoi n ASP 48 Cb 0.80 -0.65 -0.10 0.00 -0.02 0.00 0.00 41.12 41.14 1aoi n ASP 48 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1aoi s THR 49 N -3.03 3.31 0.00 -3.53 2.01 -0.99 -5.14 115.64 108.27 1aoi s THR 49 Ca 0.48 -1.22 0.00 0.00 0.31 0.00 0.00 61.69 61.26 1aoi s THR 49 Cb 0.40 -2.52 0.00 0.00 0.01 0.00 0.00 72.50 70.39 1aoi s THR 49 CO 0.08 0.16 0.00 0.61 -0.69 0.00 0.00 174.62 174.78 1aoi n GLY 50 N 0.89 4.61 3.59 4.40 0.00 -1.26 -4.88 105.19 112.54 1aoi n GLY 50 Ca -0.14 -2.12 -0.06 0.00 0.00 0.00 0.00 46.02 43.70 1aoi n GLY 50 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1aoi s ILE 51 N 0.33 -0.23 0.93 -0.61 2.07 -1.26 -5.15 121.20 117.29 1aoi s ILE 51 Ca 0.00 0.02 -0.11 0.00 -1.41 0.00 0.00 60.65 59.15 1aoi s ILE 51 Cb 0.00 -0.95 0.15 0.00 0.13 0.00 0.00 42.46 41.80 1aoi s ILE 51 CO 0.00 0.01 1.10 -0.94 -1.91 0.00 0.00 174.94 173.20 1aoi s SER 52 N 1.90 2.98 0.32 4.50 1.04 -1.26 -4.79 113.70 118.39 1aoi s SER 52 Ca -0.09 1.84 0.07 0.00 0.48 0.00 0.00 55.95 58.26 1aoi s SER 52 Cb -0.07 -2.42 0.56 0.00 0.10 0.00 0.00 66.02 64.19 1aoi s SER 52 CO -0.19 -3.00 1.77 0.77 0.98 0.00 0.00 173.24 173.57 1aoi h SER 53 N -1.80 0.24 -0.14 7.02 4.64 -2.01 -1.66 113.55 119.83 1aoi h SER 53 Ca -0.48 -0.08 -0.01 0.00 -0.47 0.00 0.00 61.79 60.75 1aoi h SER 53 Cb 1.28 -0.07 -0.01 0.00 -0.31 0.00 0.00 62.40 63.29 1aoi h SER 53 CO 0.48 0.56 0.05 0.11 -0.87 0.00 0.00 176.83 177.16 1aoi h LYS 54 N 0.21 0.22 -0.80 4.77 1.57 -1.99 0.69 116.57 121.24 1aoi h LYS 54 Ca 0.03 -0.04 -0.01 0.00 -1.87 0.00 0.00 60.65 58.76 1aoi h LYS 54 Cb 0.67 -0.03 -0.04 0.00 0.08 0.00 0.00 32.23 32.91 1aoi h LYS 54 CO 0.05 0.33 0.46 0.00 -0.57 0.00 0.00 179.45 179.72 1aoi h ALA 55 N 0.88 1.02 -0.51 3.86 0.00 -1.86 -1.94 119.26 120.71 1aoi h ALA 55 Ca 0.05 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1aoi h ALA 55 Cb 0.19 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.64 1aoi h ALA 55 CO -0.00 0.50 0.29 1.98 0.00 0.00 0.00 179.25 182.01 1aoi h MET 56 N 1.10 0.70 -0.62 0.00 1.85 -0.99 0.28 114.93 117.25 1aoi h MET 56 Ca 0.28 -0.08 0.13 0.00 -0.61 0.00 0.00 59.70 59.42 1aoi h MET 56 Cb -0.01 -0.14 -0.10 0.00 0.43 0.00 0.00 31.60 31.78 1aoi h MET 56 CO -0.05 0.54 0.06 1.03 -0.40 0.00 0.00 176.91 178.09 1aoi h SER 57 N 0.68 -0.16 -0.19 1.39 0.87 -0.33 0.15 113.55 115.96 1aoi h SER 57 Ca 0.18 0.14 0.01 0.00 -1.23 0.00 0.00 61.79 60.89 1aoi h SER 57 Cb 0.03 0.23 -0.01 0.00 -0.44 0.00 0.00 62.40 62.21 1aoi h SER 57 CO -0.03 -0.07 0.11 0.40 -0.53 0.00 0.00 176.83 176.71 1aoi h ILE 58 N 0.17 1.02 -0.52 2.23 2.04 -0.59 -0.68 117.51 121.19 1aoi h ILE 58 Ca 0.33 -0.08 0.07 0.00 1.00 0.00 0.00 64.86 66.18 1aoi h ILE 58 Cb 0.53 0.78 -0.03 0.00 -0.74 0.00 0.00 36.82 37.36 1aoi h ILE 58 CO -0.49 0.04 0.35 0.24 0.00 0.00 0.00 178.15 178.29 1aoi h MET 59 N 0.22 0.40 -0.23 2.37 2.86 0.72 0.59 114.93 121.86 1aoi h MET 59 Ca 0.07 -0.02 -0.09 0.00 -2.06 0.00 0.00 59.70 57.59 1aoi h MET 59 Cb -0.01 -0.09 -0.00 0.00 0.06 0.00 0.00 31.60 31.56 1aoi h MET 59 CO -0.03 0.27 -0.22 -0.97 1.06 0.00 0.00 176.91 177.01 1aoi h ASN 60 N 0.41 0.59 -0.11 1.22 -1.24 -0.18 -2.13 115.58 114.15 1aoi h ASN 60 Ca 0.23 -0.47 0.02 0.00 0.71 0.00 0.00 56.30 56.79 1aoi h ASN 60 Cb 0.37 -0.17 -0.02 0.00 0.73 0.00 0.00 38.32 39.23 1aoi h ASN 60 CO -0.06 0.95 -0.03 0.28 -1.29 0.00 0.00 177.43 177.27 1aoi h SER 61 N 0.25 -0.12 -0.04 1.15 0.02 0.43 -2.50 113.55 112.74 1aoi h SER 61 Ca 0.04 0.04 0.03 0.00 -0.84 0.00 0.00 61.79 61.06 1aoi h SER 61 Cb 0.78 0.08 -0.06 0.00 0.14 0.00 0.00 62.40 63.33 1aoi h SER 61 CO 0.06 -0.05 -0.44 0.15 -1.14 0.00 0.00 176.83 175.41 1aoi h PHE 62 N -0.01 -1.25 -0.42 3.45 3.57 -0.90 0.41 116.94 121.78 1aoi h PHE 62 Ca 0.06 0.04 0.09 0.00 3.53 0.00 0.00 57.97 61.69 1aoi h PHE 62 Cb 0.10 0.55 -0.08 0.00 2.79 0.00 0.00 35.95 39.30 1aoi h PHE 62 CO -0.16 -0.50 -0.15 0.28 -2.23 0.00 0.00 178.31 175.55 1aoi h VAL 63 N -0.56 0.50 -0.46 1.41 2.07 -1.25 -0.14 116.25 117.81 1aoi h VAL 63 Ca 0.05 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.55 1aoi h VAL 63 Cb 0.66 0.50 -0.02 0.00 -1.52 0.00 0.00 31.29 30.90 1aoi h VAL 63 CO -0.35 0.00 0.21 0.78 0.02 0.00 0.00 177.57 178.24 1aoi h ASN 64 N -0.06 0.61 0.24 0.57 2.35 -1.10 -0.20 115.58 117.99 1aoi h ASN 64 Ca 0.20 -0.14 0.00 0.00 -0.55 0.00 0.00 56.30 55.82 1aoi h ASN 64 Cb 0.37 -0.16 -0.03 0.00 0.05 0.00 0.00 38.32 38.55 1aoi h ASN 64 CO -0.46 0.58 -0.47 -0.78 -1.65 0.00 0.00 177.43 174.64 1aoi h ASP 65 N 0.60 -1.38 -0.97 5.81 3.58 -0.02 0.58 116.42 124.62 1aoi h ASP 65 Ca 0.16 0.13 0.10 0.00 0.42 0.00 0.00 57.03 57.84 1aoi h ASP 65 Cb 0.14 0.49 -0.08 0.00 1.72 0.00 0.00 39.33 41.60 1aoi h ASP 65 CO -0.02 -0.54 0.61 0.58 -2.88 0.00 0.00 179.24 176.99 1aoi h VAL 66 N -0.77 0.98 -0.01 2.25 2.07 -0.99 -1.45 116.25 118.33 1aoi h VAL 66 Ca -0.03 -0.35 0.03 0.00 0.82 0.00 0.00 66.70 67.17 1aoi h VAL 66 Cb 0.73 -0.14 -0.03 0.00 -1.52 0.00 0.00 31.29 30.33 1aoi h VAL 66 CO -0.18 0.19 -0.15 0.15 0.02 0.00 0.00 177.57 177.59 1aoi h PHE 67 N 1.03 -0.40 0.00 1.57 3.57 0.13 0.24 116.94 123.08 1aoi h PHE 67 Ca 0.46 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.93 1aoi h PHE 67 Cb 0.35 0.18 -0.01 0.00 2.79 0.00 0.00 35.95 39.26 1aoi h PHE 67 CO -0.01 -0.23 -0.19 0.93 -2.23 0.00 0.00 178.31 176.58 1aoi h GLU 68 N -0.25 0.00 -0.10 1.11 5.08 -0.21 0.89 114.58 121.10 1aoi h GLU 68 Ca 0.06 0.00 -0.05 0.00 -1.00 0.00 0.00 59.36 58.36 1aoi h GLU 68 Cb 0.32 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.57 1aoi h GLU 68 CO -0.16 0.19 -0.14 0.00 -1.00 0.00 0.00 179.01 177.90 1aoi h ARG 69 N 0.00 0.27 -0.27 2.33 3.08 -0.66 0.26 114.38 119.39 1aoi h ARG 69 Ca -0.00 -0.16 -0.08 0.00 0.07 0.00 0.00 59.98 59.81 1aoi h ARG 69 Cb 0.37 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.43 1aoi h ARG 69 CO 0.03 0.72 -0.14 0.82 -1.07 0.00 0.00 179.97 180.33 1aoi h ILE 70 N -0.16 1.30 -0.44 2.04 2.04 -0.76 -0.78 117.51 120.75 1aoi h ILE 70 Ca 0.01 -1.23 -0.06 0.00 1.00 0.00 0.00 64.86 64.58 1aoi h ILE 70 Cb 0.69 1.52 -0.02 0.00 -0.74 0.00 0.00 36.82 38.27 1aoi h ILE 70 CO 0.03 0.39 0.02 0.00 0.00 0.00 0.00 178.15 178.59 1aoi h ALA 71 N 0.74 1.20 -0.01 1.87 0.00 -0.88 -0.94 119.26 121.23 1aoi h ALA 71 Ca 0.06 -0.24 -0.00 0.00 0.00 0.00 0.00 54.91 54.73 1aoi h ALA 71 Cb 0.65 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 18.26 1aoi h ALA 71 CO 0.04 0.53 -0.00 0.78 0.00 0.00 0.00 179.25 180.60 1aoi h GLY 72 N 0.94 0.03 0.24 0.00 0.00 -0.80 0.83 103.07 104.31 1aoi h GLY 72 Ca 0.14 -0.02 0.02 0.00 0.00 0.00 0.00 47.33 47.46 1aoi h GLY 72 CO 0.01 0.02 -0.44 0.83 0.00 0.00 0.00 176.54 176.96 1aoi h GLU 73 N -0.29 -0.64 -0.65 4.80 4.39 -0.86 -1.84 114.58 119.49 1aoi h GLU 73 Ca 0.00 0.04 0.13 0.00 0.34 0.00 0.00 59.36 59.88 1aoi h GLU 73 Cb 0.33 0.15 -0.12 0.00 -0.10 0.00 0.00 28.75 29.00 1aoi h GLU 73 CO 0.00 -0.43 -0.19 0.00 -1.16 0.00 0.00 179.01 177.23 1aoi h ALA 74 N -0.23 0.38 -0.14 3.43 0.00 -1.08 0.13 119.26 121.75 1aoi h ALA 74 Ca 0.02 0.25 0.04 0.00 0.00 0.00 0.00 54.91 55.22 1aoi h ALA 74 Cb 0.70 0.54 -0.07 0.00 0.00 0.00 0.00 17.79 18.96 1aoi h ALA 74 CO -0.26 -0.45 -0.45 1.03 0.00 0.00 0.00 179.25 179.11 1aoi h SER 75 N -0.02 -1.43 -0.65 0.00 0.87 -0.15 -1.34 113.55 110.83 1aoi h SER 75 Ca 0.31 0.18 -0.00 0.00 -1.23 0.00 0.00 61.79 61.05 1aoi h SER 75 Cb 0.50 0.58 -0.03 0.00 -0.44 0.00 0.00 62.40 63.00 1aoi h SER 75 CO -0.68 -0.44 0.40 0.03 -0.53 0.00 0.00 176.83 175.60 1aoi h ARG 76 N -0.51 0.87 -0.39 2.24 3.08 -0.39 -2.45 114.38 116.83 1aoi h ARG 76 Ca 0.07 -0.07 0.07 0.00 0.07 0.00 0.00 59.98 60.12 1aoi h ARG 76 Cb 0.64 -0.19 -0.06 0.00 0.08 0.00 0.00 29.97 30.44 1aoi h ARG 76 CO -0.42 0.61 -0.02 1.25 -1.07 0.00 0.00 179.97 180.33 1aoi h LEU 77 N 0.88 -0.19 -0.42 3.04 5.85 -0.42 -0.73 115.31 123.32 1aoi h LEU 77 Ca 0.23 0.10 0.04 0.00 0.84 0.00 0.00 57.88 59.09 1aoi h LEU 77 Cb -0.04 0.17 -0.04 0.00 0.37 0.00 0.00 40.66 41.12 1aoi h LEU 77 CO -0.05 -0.06 0.18 0.00 -0.34 0.00 0.00 178.44 178.18 1aoi h ALA 78 N 1.35 0.51 -0.50 1.25 0.00 -0.80 -2.54 119.26 118.53 1aoi h ALA 78 Ca 0.19 0.03 -0.08 0.00 0.00 0.00 0.00 54.91 55.06 1aoi h ALA 78 Cb 0.27 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.03 1aoi h ALA 78 CO -0.33 -0.19 0.01 0.45 0.00 0.00 0.00 179.25 179.19 1aoi h HIS 79 N 0.37 0.95 -0.27 0.00 3.86 -1.12 0.13 115.15 119.07 1aoi h HIS 79 Ca 0.19 -0.16 0.08 0.00 -1.16 0.00 0.00 60.37 59.31 1aoi h HIS 79 Cb 0.13 -0.25 -0.01 0.00 1.06 0.00 0.00 27.41 28.34 1aoi h HIS 79 CO -0.12 0.88 0.52 1.88 0.86 0.00 0.00 177.93 181.95 1aoi h TYR 80 N 0.74 0.00 -0.11 2.45 0.05 -0.72 0.30 116.97 119.68 1aoi h TYR 80 Ca 0.14 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.92 1aoi h TYR 80 Cb 0.50 0.00 0.00 0.00 1.01 0.00 0.00 36.73 38.24 1aoi h TYR 80 CO 0.04 0.00 0.00 0.09 -1.05 0.00 0.00 178.16 177.24 1aoi n ASN 81 N -3.23 2.75 -3.42 3.88 3.02 -0.96 -4.98 115.26 112.32 1aoi n ASN 81 Ca 0.04 -2.71 -0.25 0.00 -0.03 0.00 0.00 54.58 51.64 1aoi n ASN 81 Cb 0.64 -0.35 0.01 0.00 -0.61 0.00 0.00 39.78 39.47 1aoi n ASN 81 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1aoi n LYS 82 N -0.76 -4.01 -3.80 3.52 5.02 0.11 -4.96 118.16 113.27 1aoi n LYS 82 Ca 0.13 0.57 -0.37 0.00 -2.02 0.00 0.00 58.31 56.62 1aoi n LYS 82 Cb 0.60 -5.34 -0.06 0.00 -0.02 0.00 0.00 35.03 30.21 1aoi n LYS 82 CO 0.00 0.00 0.00 1.03 -0.52 0.00 0.00 177.40 177.91 1aoi s ARG 83 N -6.09 3.55 0.00 1.97 3.00 0.40 -5.01 118.95 116.77 1aoi s ARG 83 Ca 0.44 -0.03 0.13 0.00 0.00 0.00 0.00 55.73 56.27 1aoi s ARG 83 Cb -0.22 -3.20 -0.10 0.00 0.00 0.00 0.00 34.95 31.43 1aoi s ARG 83 CO 0.54 0.75 0.61 -1.13 0.00 0.00 0.00 175.30 176.07 1aoi n SER 84 N 2.00 0.87 -4.41 0.23 3.41 -1.26 -4.17 113.62 110.29 1aoi n SER 84 Ca -0.19 -0.94 -0.31 0.00 -0.26 0.00 0.00 58.87 57.17 1aoi n SER 84 Cb 0.54 0.83 -0.14 0.00 -0.26 0.00 0.00 64.21 65.19 1aoi n SER 84 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1aoi s THR 85 N -2.04 2.58 -0.39 6.66 -4.23 -1.26 -5.10 115.64 111.86 1aoi s THR 85 Ca 0.07 -1.03 -0.14 0.00 -1.18 0.00 0.00 61.69 59.41 1aoi s THR 85 Cb 0.10 -2.00 0.02 0.00 1.34 0.00 0.00 72.50 71.96 1aoi s THR 85 CO 0.47 0.50 0.27 -0.63 -0.54 0.00 0.00 174.62 174.69 1aoi s ILE 86 N -0.75 5.05 0.57 2.99 1.01 -1.26 -4.96 121.20 123.85 1aoi s ILE 86 Ca 0.12 -0.69 0.07 0.00 0.00 0.00 0.00 60.65 60.15 1aoi s ILE 86 Cb -0.10 -3.80 0.06 0.00 0.01 0.00 0.00 42.46 38.63 1aoi s ILE 86 CO 0.01 -0.26 0.55 0.42 0.00 0.00 0.00 174.94 175.66 1aoi s THR 87 N 1.64 1.74 0.53 2.92 -4.23 -1.26 -4.97 115.64 112.01 1aoi s THR 87 Ca 0.04 -1.33 0.28 0.00 -1.18 0.00 0.00 61.69 59.50 1aoi s THR 87 Cb -0.19 -2.06 0.43 0.00 1.34 0.00 0.00 72.50 72.02 1aoi s THR 87 CO 0.09 0.00 1.95 0.77 -0.54 0.00 0.00 174.62 176.89 1aoi h SER 88 N 0.51 0.01 -0.38 3.99 4.64 -1.99 -0.94 113.55 119.40 1aoi h SER 88 Ca -0.34 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 60.89 1aoi h SER 88 Cb 1.30 -0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.37 1aoi h SER 88 CO 0.51 0.01 -0.09 -0.09 -0.87 0.00 0.00 176.83 176.30 1aoi h ARG 89 N 0.01 0.82 -0.04 4.77 2.43 -1.99 0.76 114.38 121.14 1aoi h ARG 89 Ca 0.33 -0.27 -0.01 0.00 -0.81 0.00 0.00 59.98 59.23 1aoi h ARG 89 Cb 1.30 -0.07 -0.00 0.00 -0.42 0.00 0.00 29.97 30.78 1aoi h ARG 89 CO -0.01 0.88 -0.01 0.93 -1.51 0.00 0.00 179.97 180.25 1aoi h GLU 90 N 0.74 0.07 -0.64 0.20 4.39 -1.55 -2.63 114.58 115.16 1aoi h GLU 90 Ca 0.13 -0.03 0.11 0.00 0.34 0.00 0.00 59.36 59.92 1aoi h GLU 90 Cb 0.58 -0.00 -0.08 0.00 -0.10 0.00 0.00 28.75 29.14 1aoi h GLU 90 CO 0.04 0.41 0.19 0.82 -1.16 0.00 0.00 179.01 179.31 1aoi h ILE 91 N -0.26 0.68 -0.20 3.13 1.08 -1.15 0.52 117.51 121.31 1aoi h ILE 91 Ca 0.01 -0.12 0.03 0.00 -0.39 0.00 0.00 64.86 64.39 1aoi h ILE 91 Cb 0.38 0.31 -0.03 0.00 -3.07 0.00 0.00 36.82 34.40 1aoi h ILE 91 CO 0.00 0.06 0.02 -0.61 -0.69 0.00 0.00 178.15 176.94 1aoi h GLN 92 N 0.34 0.09 0.00 2.37 4.15 -0.69 -0.10 115.11 121.27 1aoi h GLN 92 Ca 0.34 -0.01 -0.12 0.00 0.77 0.00 0.00 58.65 59.63 1aoi h GLN 92 Cb 0.48 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 28.14 1aoi h GLN 92 CO -0.38 0.06 -0.57 1.79 -1.93 0.00 0.00 178.83 177.80 1aoi h THR 93 N 0.09 1.31 -0.32 2.39 1.35 -1.00 -2.03 112.91 114.71 1aoi h THR 93 Ca 0.09 -2.03 0.02 0.00 -0.55 0.00 0.00 66.41 63.94 1aoi h THR 93 Cb 0.10 2.13 -0.03 0.00 -1.73 0.00 0.00 68.15 68.62 1aoi h THR 93 CO -0.13 0.56 0.16 0.00 -0.25 0.00 0.00 175.52 175.86 1aoi h ALA 94 N 1.43 0.39 -0.47 6.62 0.00 -0.40 0.16 119.26 126.99 1aoi h ALA 94 Ca -0.01 0.01 0.05 0.00 0.00 0.00 0.00 54.91 54.96 1aoi h ALA 94 Cb 1.08 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 18.77 1aoi h ALA 94 CO 0.07 -0.22 0.21 0.28 0.00 0.00 0.00 179.25 179.60 1aoi h VAL 95 N 0.33 0.92 -0.71 0.00 2.07 -0.79 -0.19 116.25 117.88 1aoi h VAL 95 Ca 0.13 -0.14 -0.05 0.00 0.82 0.00 0.00 66.70 67.46 1aoi h VAL 95 Cb 0.04 0.47 -0.03 0.00 -1.52 0.00 0.00 31.29 30.25 1aoi h VAL 95 CO -0.09 0.08 0.24 0.03 0.02 0.00 0.00 177.57 177.84 1aoi h ARG 96 N 0.42 1.08 -0.11 1.57 2.47 -0.61 0.69 114.38 119.90 1aoi h ARG 96 Ca 0.21 -0.21 -0.13 0.00 -1.26 0.00 0.00 59.98 58.58 1aoi h ARG 96 Cb 0.15 -0.17 -0.01 0.00 -1.65 0.00 0.00 29.97 28.29 1aoi h ARG 96 CO -0.17 0.91 -0.52 -0.07 0.56 0.00 0.00 179.97 180.68 1aoi h LEU 97 N 1.04 0.32 0.08 3.04 3.38 -0.18 -3.36 115.31 119.63 1aoi h LEU 97 Ca 0.23 -0.16 -0.37 0.00 0.09 0.00 0.00 57.88 57.67 1aoi h LEU 97 Cb 0.26 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.89 1aoi h LEU 97 CO -0.01 0.78 -2.16 -0.11 0.09 0.00 0.00 178.44 177.03 1aoi n LEU 98 N -3.94 2.74 -4.77 1.67 7.94 -0.13 -4.95 117.00 115.56 1aoi n LEU 98 Ca -0.02 0.10 -0.39 0.00 -1.11 0.00 0.00 56.01 54.58 1aoi n LEU 98 Cb 0.56 -1.05 -0.06 0.00 0.53 0.00 0.00 43.42 43.41 1aoi n LEU 98 CO 0.44 0.88 0.40 -0.76 -1.11 0.00 0.00 177.39 177.23 1aoi s LEU 99 N -6.88 4.50 0.73 -1.96 1.43 0.22 -5.05 118.68 111.67 1aoi s LEU 99 Ca -0.27 1.41 -0.12 0.00 -1.03 0.00 0.00 54.13 54.12 1aoi s LEU 99 Cb 0.07 -3.12 0.04 0.00 0.03 0.00 0.00 46.19 43.21 1aoi s LEU 99 CO 0.71 0.14 1.10 -2.16 0.23 0.00 0.00 176.35 176.36 1aoi s PRO 100 N -0.58 2.46 0.00 1.29 0.04 -1.26 -4.41 135.00 132.54 1aoi s PRO 100 Ca 0.34 1.25 0.00 0.00 0.04 0.00 0.00 61.00 62.64 1aoi s PRO 100 Cb -0.21 -1.92 0.00 0.00 0.04 0.00 0.00 34.50 32.42 1aoi s PRO 100 CO 0.22 -1.50 0.00 0.41 0.04 0.00 0.00 177.00 176.17 1aoi n GLY 101 N -0.94 0.00 0.37 0.56 0.00 -1.26 -1.28 105.19 102.63 1aoi n GLY 101 Ca 0.10 0.00 0.16 0.00 0.00 0.00 0.00 46.02 46.28 1aoi n GLY 101 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1aoi h GLU 102 N 0.00 0.26 -0.30 1.61 4.57 -2.00 -2.39 114.58 116.34 1aoi h GLU 102 Ca 0.00 -0.02 -0.11 0.00 -1.18 0.00 0.00 59.36 58.05 1aoi h GLU 102 Cb 0.00 -0.06 -0.01 0.00 -0.16 0.00 0.00 28.75 28.53 1aoi h GLU 102 CO 0.00 0.17 -0.24 1.25 -1.18 0.00 0.00 179.01 179.01 1aoi h LEU 103 N 0.27 0.73 -0.61 1.64 5.85 -1.85 -1.69 115.31 119.64 1aoi h LEU 103 Ca 0.30 -0.45 -0.02 0.00 0.84 0.00 0.00 57.88 58.56 1aoi h LEU 103 Cb 0.82 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.62 1aoi h LEU 103 CO -0.07 1.03 0.32 0.00 -0.34 0.00 0.00 178.44 179.38 1aoi h ALA 104 N 0.73 0.79 -0.25 1.25 0.00 -0.70 -0.60 119.26 120.48 1aoi h ALA 104 Ca 0.06 -0.11 0.05 0.00 0.00 0.00 0.00 54.91 54.90 1aoi h ALA 104 Cb 0.80 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 18.30 1aoi h ALA 104 CO 0.06 0.32 -0.03 -0.22 0.00 0.00 0.00 179.25 179.38 1aoi h LYS 105 N 0.84 0.03 -0.39 0.00 3.64 -1.23 -2.10 116.57 117.37 1aoi h LYS 105 Ca 0.21 -0.00 -0.12 0.00 -1.27 0.00 0.00 60.65 59.48 1aoi h LYS 105 Cb 0.07 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.87 1aoi h LYS 105 CO -0.03 0.02 -0.22 0.45 -2.27 0.00 0.00 179.45 177.40 1aoi h HIS 106 N 0.03 0.96 -0.68 1.91 3.86 -0.98 -2.97 115.15 117.27 1aoi h HIS 106 Ca 0.12 -0.25 0.07 0.00 -1.16 0.00 0.00 60.37 59.15 1aoi h HIS 106 Cb 0.17 -0.22 -0.06 0.00 1.06 0.00 0.00 27.41 28.36 1aoi h HIS 106 CO -0.23 1.01 0.37 0.00 0.86 0.00 0.00 177.93 179.94 1aoi h ALA 107 N 0.80 0.92 -0.39 2.45 0.00 -0.93 -1.92 119.26 120.19 1aoi h ALA 107 Ca 0.08 0.03 0.03 0.00 0.00 0.00 0.00 54.91 55.05 1aoi h ALA 107 Cb 0.78 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 18.43 1aoi h ALA 107 CO 0.06 0.02 0.21 0.28 0.00 0.00 0.00 179.25 179.82 1aoi h VAL 108 N 0.66 1.00 0.16 0.00 2.07 -1.34 0.34 116.25 119.13 1aoi h VAL 108 Ca 0.31 -0.14 0.01 0.00 0.82 0.00 0.00 66.70 67.70 1aoi h VAL 108 Cb 0.24 0.54 -0.02 0.00 -1.52 0.00 0.00 31.29 30.53 1aoi h VAL 108 CO -0.21 0.08 -0.22 0.28 0.02 0.00 0.00 177.57 177.52 1aoi h SER 109 N 0.42 -0.61 -0.32 0.57 0.02 -1.30 -0.22 113.55 112.11 1aoi h SER 109 Ca 0.16 0.07 0.05 0.00 -0.84 0.00 0.00 61.79 61.23 1aoi h SER 109 Cb 0.05 0.22 -0.05 0.00 0.14 0.00 0.00 62.40 62.77 1aoi h SER 109 CO -0.10 -0.31 0.02 -0.33 -1.14 0.00 0.00 176.83 174.97 1aoi h GLU 110 N -0.44 0.12 0.60 3.45 4.39 -1.00 0.13 114.58 121.83 1aoi h GLU 110 Ca 0.02 -0.01 -0.02 0.00 0.34 0.00 0.00 59.36 59.69 1aoi h GLU 110 Cb 0.44 -0.03 -0.01 0.00 -0.10 0.00 0.00 28.75 29.05 1aoi h GLU 110 CO -0.09 0.08 -0.46 0.78 -1.16 0.00 0.00 179.01 178.16 1aoi h GLY 111 N 0.12 -1.17 0.28 -3.84 0.00 -0.07 0.02 103.07 98.41 1aoi h GLY 111 Ca 0.15 0.52 0.08 0.00 0.00 0.00 0.00 47.33 48.08 1aoi h GLY 111 CO -0.23 -0.39 -0.06 -0.84 0.00 0.00 0.00 176.54 175.02 1aoi h THR 112 N -1.02 0.65 -0.36 4.70 2.02 -0.86 -0.69 112.91 117.35 1aoi h THR 112 Ca -0.07 -0.01 0.06 0.00 0.77 0.00 0.00 66.41 67.15 1aoi h THR 112 Cb 0.86 0.60 -0.08 0.00 -1.74 0.00 0.00 68.15 67.78 1aoi h THR 112 CO 0.02 0.01 -0.48 0.50 0.37 0.00 0.00 175.52 175.93 1aoi h LYS 113 N 0.04 -0.38 -0.30 6.66 3.64 -0.40 0.38 116.57 126.22 1aoi h LYS 113 Ca 0.19 0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.63 1aoi h LYS 113 Cb 0.29 0.09 -0.03 0.00 -0.41 0.00 0.00 32.23 32.16 1aoi h LYS 113 CO -0.37 -0.25 0.10 0.00 -2.27 0.00 0.00 179.45 176.66 1aoi h ALA 114 N 0.18 0.35 0.08 5.00 0.00 -0.23 -1.56 119.26 123.08 1aoi h ALA 114 Ca 0.10 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1aoi h ALA 114 Cb 0.60 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.40 1aoi h ALA 114 CO -0.55 -0.30 -0.08 0.28 0.00 0.00 0.00 179.25 178.60 1aoi h VAL 115 N 0.24 0.82 -0.46 0.00 2.07 -0.23 0.77 116.25 119.44 1aoi h VAL 115 Ca 0.14 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.75 1aoi h VAL 115 Cb 0.11 0.82 -0.09 0.00 -1.52 0.00 0.00 31.29 30.61 1aoi h VAL 115 CO -0.14 0.00 -0.09 0.74 0.02 0.00 0.00 177.57 178.10 1aoi h THR 116 N -0.18 0.56 -0.70 2.57 2.02 -0.74 -1.01 112.91 115.43 1aoi h THR 116 Ca 0.00 -0.01 -0.04 0.00 0.77 0.00 0.00 66.41 67.14 1aoi h THR 116 Cb 0.17 0.53 -0.03 0.00 -1.74 0.00 0.00 68.15 67.09 1aoi h THR 116 CO -0.02 0.00 0.28 0.50 0.37 0.00 0.00 175.52 176.66 1aoi h LYS 117 N 0.02 1.04 0.03 6.66 3.64 -0.99 -2.81 116.57 124.16 1aoi h LYS 117 Ca 0.23 -0.19 0.01 0.00 -1.27 0.00 0.00 60.65 59.43 1aoi h LYS 117 Cb 0.34 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 1aoi h LYS 117 CO -0.46 0.86 -0.06 -0.92 -2.27 0.00 0.00 179.45 176.60 1aoi h TYR 118 N 0.99 -0.14 0.00 1.91 3.20 0.35 -2.62 116.97 120.66 1aoi h TYR 118 Ca 0.23 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.11 1aoi h TYR 118 Cb 0.20 0.06 0.00 0.00 1.54 0.00 0.00 36.73 38.53 1aoi h TYR 118 CO 0.01 -0.09 0.00 0.25 -1.64 0.00 0.00 178.16 176.69 1aoi n THR 119 N -5.17 1.04 0.89 1.81 -2.24 -0.50 -2.13 114.28 107.98 1aoi n THR 119 Ca -0.07 0.47 0.09 0.00 -2.27 0.00 0.00 64.05 62.28 1aoi n THR 119 Cb 0.10 -1.43 0.48 0.00 -2.10 0.00 0.00 70.33 67.38 1aoi n THR 119 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 1aoi n SER 120 N -2.12 0.00 -4.62 3.42 7.64 -0.99 -4.70 113.62 112.25 1aoi n SER 120 Ca 0.01 0.07 -0.42 0.00 1.01 0.00 0.00 58.87 59.53 1aoi n SER 120 Cb 0.12 -0.31 -0.04 0.00 -1.01 0.00 0.00 64.21 62.96 1aoi n SER 120 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1aoi s ALA 121 N -2.62 3.56 -2.33 -0.43 0.00 -0.91 -5.11 121.76 113.92 1aoi s ALA 121 Ca 0.17 -0.30 0.29 0.00 0.00 0.00 0.00 51.96 52.12 1aoi s ALA 121 Cb 0.13 -3.33 1.34 0.00 0.00 0.00 0.00 23.12 21.26 1aoi s ALA 121 CO 0.30 -1.14 1.91 1.17 0.00 0.00 0.00 175.76 178.00