#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bun n LEU 2 N 0.00 -0.90 -0.33 1.20 -0.00 -1.03 -0.49 117.00 115.44 1bun n LEU 2 Ca 0.00 1.69 0.20 0.00 -0.00 0.00 0.00 56.01 57.90 1bun n LEU 2 Cb 0.00 -0.26 0.45 0.00 -0.00 0.00 0.00 43.42 43.61 1bun n LEU 2 CO 0.00 -1.41 1.19 0.40 -0.00 0.00 0.00 177.39 177.57 1bun h ILE 3 N 0.00 0.54 -0.13 1.96 5.03 -2.00 0.54 117.51 123.45 1bun h ILE 3 Ca 0.20 -0.17 -0.19 0.00 -0.12 0.00 0.00 64.86 64.59 1bun h ILE 3 Cb 0.44 0.00 0.01 0.00 -3.03 0.00 0.00 36.82 34.24 1bun h ILE 3 CO -0.91 0.09 -0.64 0.78 -0.68 0.00 0.00 178.15 176.79 1bun h ASN 4 N 0.49 0.79 -0.29 1.72 4.21 -1.20 -2.48 115.58 118.82 1bun h ASN 4 Ca 0.61 -0.63 0.06 0.00 1.21 0.00 0.00 56.30 57.55 1bun h ASN 4 Cb 1.36 -0.23 -0.05 0.00 -1.12 0.00 0.00 38.32 38.27 1bun h ASN 4 CO -0.37 1.30 -0.05 0.15 -1.29 0.00 0.00 177.43 177.17 1bun h PHE 5 N 0.34 -0.11 -0.48 1.19 3.57 -0.40 0.16 116.94 121.21 1bun h PHE 5 Ca -0.04 0.02 0.01 0.00 3.53 0.00 0.00 57.97 61.49 1bun h PHE 5 Cb 1.28 0.09 -0.03 0.00 2.79 0.00 0.00 35.95 40.09 1bun h PHE 5 CO 0.10 -0.10 0.31 0.52 -2.23 0.00 0.00 178.31 176.91 1bun h MET 6 N 0.03 0.60 -0.45 1.11 2.86 -1.34 0.90 114.93 118.64 1bun h MET 6 Ca 0.14 -0.04 0.07 0.00 -2.06 0.00 0.00 59.70 57.81 1bun h MET 6 Cb 0.21 -0.14 -0.06 0.00 0.06 0.00 0.00 31.60 31.68 1bun h MET 6 CO -0.28 0.40 0.13 1.49 1.06 0.00 0.00 176.91 179.71 1bun h GLU 7 N 0.62 0.27 -0.81 1.72 4.57 -0.82 0.13 114.58 120.26 1bun h GLU 7 Ca 0.18 -0.02 -0.00 0.00 -1.18 0.00 0.00 59.36 58.34 1bun h GLU 7 Cb -0.04 -0.06 -0.04 0.00 -0.16 0.00 0.00 28.75 28.45 1bun h GLU 7 CO -0.06 0.18 0.49 0.52 -1.18 0.00 0.00 179.01 178.96 1bun h MET 8 N 0.28 1.10 -0.12 1.92 2.86 0.09 -2.81 114.93 118.25 1bun h MET 8 Ca 0.22 -0.10 -0.03 0.00 -2.06 0.00 0.00 59.70 57.73 1bun h MET 8 Cb 0.25 -0.23 -0.00 0.00 0.06 0.00 0.00 31.60 31.67 1bun h MET 8 CO -0.25 0.77 -0.05 0.82 1.06 0.00 0.00 176.91 179.26 1bun h ILE 9 N 1.11 1.31 -0.55 -1.22 1.08 -0.20 -2.91 117.51 116.13 1bun h ILE 9 Ca 0.29 -1.06 0.16 0.00 -0.39 0.00 0.00 64.86 63.86 1bun h ILE 9 Cb -0.05 1.77 -0.02 0.00 -3.07 0.00 0.00 36.82 35.45 1bun h ILE 9 CO -0.06 0.31 0.51 -0.09 -0.69 0.00 0.00 178.15 178.13 1bun h ARG 10 N -0.10 0.00 0.00 2.37 9.65 -0.62 0.28 114.38 125.97 1bun h ARG 10 Ca 0.03 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.91 1bun h ARG 10 Cb 0.50 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 29.08 1bun h ARG 10 CO 0.02 0.00 -0.69 0.98 2.80 0.00 0.00 179.97 183.07 1bun n TYR 11 N -3.87 0.03 -0.00 2.20 9.36 -1.07 -4.47 117.16 119.34 1bun n TYR 11 Ca 0.11 0.01 0.00 0.00 3.32 0.00 0.00 57.90 61.34 1bun n TYR 11 Cb 0.73 -0.20 -0.02 0.00 -0.63 0.00 0.00 39.34 39.21 1bun n TYR 11 CO 0.00 0.00 0.00 0.25 0.22 0.00 0.00 176.86 177.33 1bun n THR 12 N -1.55 0.06 -2.21 2.97 -2.24 0.04 -4.93 114.28 106.40 1bun n THR 12 Ca 0.05 -0.07 -0.34 0.00 -2.27 0.00 0.00 64.05 61.41 1bun n THR 12 Cb 0.34 -0.05 0.00 0.00 -2.10 0.00 0.00 70.33 68.52 1bun n THR 12 CO 0.00 0.00 0.00 0.27 -0.57 0.00 0.00 175.07 174.77 1bun s ILE 13 N -2.14 3.42 0.48 2.28 -4.36 -0.88 -4.07 121.20 115.93 1bun s ILE 13 Ca -0.01 0.81 -0.22 0.00 -0.26 0.00 0.00 60.65 60.98 1bun s ILE 13 Cb 0.01 -3.31 -0.10 0.00 1.25 0.00 0.00 42.46 40.32 1bun s ILE 13 CO 0.10 -0.26 0.83 -0.81 0.24 0.00 0.00 174.94 175.05 1bun n PRO 14 N -1.51 0.98 -0.30 0.37 -0.04 -1.26 -4.87 135.00 128.37 1bun n PRO 14 Ca 0.10 0.36 0.11 0.00 -0.04 0.00 0.00 63.50 64.03 1bun n PRO 14 Cb 0.52 -1.90 0.27 0.00 -0.04 0.00 0.00 33.50 32.35 1bun n PRO 14 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1bun h GLU 16 N 0.42 0.00 -7.48 0.00 4.57 -2.02 -3.45 114.58 106.62 1bun h GLU 16 Ca 0.52 0.00 -0.46 0.00 -1.18 0.00 0.00 59.36 58.24 1bun h GLU 16 Cb 0.93 0.00 0.13 0.00 -0.16 0.00 0.00 28.75 29.65 1bun h GLU 16 CO -0.50 0.08 0.27 0.15 -1.18 0.00 0.00 179.01 177.83 1bun s LYS 17 N -3.89 1.11 0.15 1.92 3.01 -0.80 -5.13 119.74 116.11 1bun s LYS 17 Ca -0.01 -0.79 -0.06 0.00 -1.01 0.00 0.00 55.97 54.10 1bun s LYS 17 Cb 0.11 -2.08 -0.02 0.00 -1.01 0.00 0.00 37.83 34.83 1bun s LYS 17 CO 0.55 -1.97 0.20 0.95 0.51 0.00 0.00 175.35 175.60 1bun s THR 18 N -3.53 0.08 0.30 2.17 -4.23 -1.26 -4.96 115.64 104.21 1bun s THR 18 Ca 0.71 -1.57 0.03 0.00 -1.18 0.00 0.00 61.69 59.68 1bun s THR 18 Cb -0.04 -1.90 0.29 0.00 1.34 0.00 0.00 72.50 72.20 1bun s THR 18 CO 0.49 -0.37 1.85 -0.25 -0.54 0.00 0.00 174.62 175.79 1bun h TRP 19 N 2.67 1.06 -0.67 3.99 -0.00 -1.98 -2.40 115.95 118.62 1bun h TRP 19 Ca -0.33 0.03 0.05 0.00 -0.00 0.00 0.00 58.89 58.64 1bun h TRP 19 Cb 1.22 -0.33 -0.04 0.00 -0.00 0.00 0.00 29.16 30.00 1bun h TRP 19 CO 0.41 0.41 0.44 0.78 -0.00 0.00 0.00 178.44 180.49 1bun h GLY 20 N 0.91 0.90 2.00 2.65 0.00 -1.99 0.45 103.07 107.99 1bun h GLY 20 Ca 0.48 -0.30 0.00 0.00 0.00 0.00 0.00 47.33 47.51 1bun h GLY 20 CO -0.25 0.25 0.00 1.18 0.00 0.00 0.00 176.54 177.72 1bun n GLU 21 N -4.47 0.02 -0.00 4.80 1.02 -0.90 -2.12 120.64 118.99 1bun n GLU 21 Ca 0.09 0.29 0.05 0.00 -0.02 0.00 0.00 57.16 57.58 1bun n GLU 21 Cb 0.17 -1.54 -0.07 0.00 -0.02 0.00 0.00 31.44 29.98 1bun n GLU 21 CO 0.00 0.00 0.00 0.66 1.18 0.00 0.00 177.13 178.97 1bun n TYR 22 N -1.58 0.00 -0.05 -0.32 4.02 0.03 -4.63 117.16 114.63 1bun n TYR 22 Ca 0.03 0.00 -0.09 0.00 -0.01 0.00 0.00 57.90 57.83 1bun n TYR 22 Cb 0.16 -0.10 0.07 0.00 -0.02 0.00 0.00 39.34 39.45 1bun n TYR 22 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1bun h ALA 23 N 1.35 0.78 -2.67 -0.72 0.00 -0.69 -3.38 119.26 113.93 1bun h ALA 23 Ca 0.00 -0.44 -0.60 0.00 0.00 0.00 0.00 54.91 53.87 1bun h ALA 23 Cb 0.36 -0.12 -0.39 0.00 0.00 0.00 0.00 17.79 17.64 1bun h ALA 23 CO 0.00 0.65 -0.82 0.34 0.00 0.00 0.00 179.25 179.42 1bun s ASP 24 N -6.84 2.80 0.01 0.00 2.15 -1.24 -3.01 116.67 110.53 1bun s ASP 24 Ca -0.09 -3.09 0.03 0.00 0.43 0.00 0.00 52.55 49.83 1bun s ASP 24 Cb 0.12 -0.83 -0.01 0.00 -0.30 0.00 0.00 42.92 41.90 1bun s ASP 24 CO 0.84 -0.18 -0.08 -0.47 -0.17 0.00 0.00 175.17 175.11 1bun s TYR 25 N -0.15 0.72 0.00 -5.34 6.14 -1.09 -0.36 117.35 117.28 1bun s TYR 25 Ca 0.27 -0.20 0.00 0.00 0.64 0.00 0.00 57.07 57.78 1bun s TYR 25 Cb -0.06 -0.45 0.00 0.00 0.42 0.00 0.00 41.96 41.86 1bun s TYR 25 CO -0.13 -0.02 0.00 0.41 0.64 0.00 0.00 175.55 176.45 1bun n GLY 26 N 2.60 0.98 0.09 8.97 0.00 -0.01 -1.50 105.19 116.32 1bun n GLY 26 Ca -0.15 -0.62 -0.02 0.00 0.00 0.00 0.00 46.02 45.23 1bun n GLY 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bun n TYR 28 N -2.93 0.00 -2.06 0.00 4.02 -1.25 -3.71 117.16 111.22 1bun n TYR 28 Ca -0.12 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.35 1bun n TYR 28 Cb 0.90 -0.11 -0.03 0.00 -0.02 0.00 0.00 39.34 40.08 1bun n TYR 28 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1bun n GLY 30 N 4.99 0.53 3.67 0.00 0.00 -1.17 -2.66 105.19 110.57 1bun n GLY 30 Ca 0.20 -2.23 -0.43 0.00 0.00 0.00 0.00 46.02 43.57 1bun n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bun s ALA 31 N -1.93 3.59 0.00 4.61 0.00 -1.26 -4.84 121.76 121.93 1bun s ALA 31 Ca 0.00 0.58 0.00 0.00 0.00 0.00 0.00 51.96 52.54 1bun s ALA 31 Cb 0.00 -3.59 0.00 0.00 0.00 0.00 0.00 23.12 19.53 1bun s ALA 31 CO 0.00 -1.01 0.00 0.41 0.00 0.00 0.00 175.76 175.16 1bun n GLY 32 N 3.55 -0.76 0.00 0.00 0.00 -1.26 -5.07 105.19 101.65 1bun n GLY 32 Ca 0.13 -1.16 0.00 0.00 0.00 0.00 0.00 46.02 44.99 1bun n GLY 32 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bun n GLY 33 N 0.00 1.60 3.60 -0.02 0.00 -1.26 -4.68 105.19 104.44 1bun n GLY 33 Ca 0.00 -1.09 -0.03 0.00 0.00 0.00 0.00 46.02 44.90 1bun n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1bun s SER 34 N 0.00 -0.15 0.33 1.61 1.04 -1.24 -5.03 113.70 110.25 1bun s SER 34 Ca 0.00 -0.08 0.00 0.00 0.48 0.00 0.00 55.95 56.35 1bun s SER 34 Cb 0.00 0.21 0.00 0.00 0.10 0.00 0.00 66.02 66.33 1bun s SER 34 CO 0.00 -0.37 0.00 0.61 0.98 0.00 0.00 173.24 174.46 1bun n GLY 35 N -0.26 0.32 3.36 7.32 0.00 -1.25 -4.75 105.19 109.92 1bun n GLY 35 Ca -0.04 -0.91 -0.23 0.00 0.00 0.00 0.00 46.02 44.84 1bun n GLY 35 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1bun s ARG 36 N 0.00 1.35 0.23 1.61 3.00 -1.26 -5.00 118.95 118.88 1bun s ARG 36 Ca 0.00 -1.44 -0.31 0.00 0.00 0.00 0.00 55.73 53.98 1bun s ARG 36 Cb 0.00 -1.50 -0.11 0.00 0.00 0.00 0.00 34.95 33.35 1bun s ARG 36 CO 0.00 0.31 1.56 -1.25 0.00 0.00 0.00 175.30 175.92 1bun s PRO 37 N -2.73 4.19 0.21 3.54 0.04 -1.26 -4.74 135.00 134.26 1bun s PRO 37 Ca 0.17 2.44 -0.00 0.00 0.04 0.00 0.00 61.00 63.65 1bun s PRO 37 Cb -0.07 -3.09 0.18 0.00 0.04 0.00 0.00 34.50 31.56 1bun s PRO 37 CO 0.08 -0.58 1.54 0.97 0.04 0.00 0.00 177.00 179.05 1bun h ILE 38 N 3.66 1.34 -1.78 0.56 6.09 -1.92 -3.46 117.51 122.01 1bun h ILE 38 Ca -0.45 -1.81 0.00 0.00 -1.37 0.00 0.00 64.86 61.23 1bun h ILE 38 Cb 1.21 1.81 0.00 0.00 0.47 0.00 0.00 36.82 40.32 1bun h ILE 38 CO 0.84 0.55 0.00 -0.90 -3.07 0.00 0.00 178.15 175.58 1bun n ASP 39 N -3.94 0.00 0.16 2.19 5.68 -1.26 -5.04 116.55 114.33 1bun n ASP 39 Ca -0.03 -0.78 -0.14 0.00 -0.50 0.00 0.00 54.79 53.35 1bun n ASP 39 Cb 0.59 0.00 -0.07 0.00 -1.14 0.00 0.00 41.12 40.50 1bun n ASP 39 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1bun h ALA 40 N 1.20 -0.34 -0.70 2.12 0.00 -1.93 -1.59 119.26 118.02 1bun h ALA 40 Ca 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 54.91 54.86 1bun h ALA 40 Cb 0.00 0.17 -0.04 0.00 0.00 0.00 0.00 17.79 17.92 1bun h ALA 40 CO 0.00 -0.70 0.46 1.25 0.00 0.00 0.00 179.25 180.26 1bun h LEU 41 N -0.35 0.77 -0.74 0.00 5.85 -1.92 -1.50 115.31 117.40 1bun h LEU 41 Ca -0.02 -0.02 -0.09 0.00 0.84 0.00 0.00 57.88 58.59 1bun h LEU 41 Cb 0.29 -0.19 -0.02 0.00 0.37 0.00 0.00 40.66 41.12 1bun h LEU 41 CO 0.03 0.54 -0.04 -0.78 -0.34 0.00 0.00 178.44 177.85 1bun h ASP 42 N 0.90 0.90 -0.82 1.25 3.58 -1.86 -2.22 116.42 118.15 1bun h ASP 42 Ca 0.27 -0.25 0.13 0.00 0.42 0.00 0.00 57.03 57.59 1bun h ASP 42 Cb -0.03 -0.24 -0.06 0.00 1.72 0.00 0.00 39.33 40.72 1bun h ASP 42 CO -0.07 0.98 0.53 -0.09 -2.88 0.00 0.00 179.24 177.72 1bun h ARG 43 N 0.84 0.60 -0.47 0.28 1.12 -0.27 0.63 114.38 117.12 1bun h ARG 43 Ca 0.15 -0.04 -0.02 0.00 -1.11 0.00 0.00 59.98 58.96 1bun h ARG 43 Cb 0.55 -0.14 -0.02 0.00 -0.01 0.00 0.00 29.97 30.36 1bun h ARG 43 CO 0.03 0.40 0.22 0.00 -3.11 0.00 0.00 179.97 177.51 1bun h TYR 46 N 0.61 0.47 0.00 0.00 3.20 -0.50 -1.10 116.97 119.66 1bun h TYR 46 Ca 0.06 -0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.90 1bun h TYR 46 Cb 0.87 -0.14 0.00 0.00 1.54 0.00 0.00 36.73 39.00 1bun h TYR 46 CO 0.04 0.43 0.00 0.28 -1.64 0.00 0.00 178.16 177.28 1bun h VAL 47 N 0.37 0.00 0.12 1.81 2.07 -1.10 -2.20 116.25 117.32 1bun h VAL 47 Ca 0.11 -0.31 -0.22 0.00 0.82 0.00 0.00 66.70 67.09 1bun h VAL 47 Cb 0.15 1.12 0.01 0.00 -1.52 0.00 0.00 31.29 31.05 1bun h VAL 47 CO -0.01 0.00 -1.07 -0.74 0.02 0.00 0.00 177.57 175.77 1bun h HIS 48 N 0.00 0.47 -0.54 1.57 -0.00 -0.93 -2.18 115.15 113.54 1bun h HIS 48 Ca 0.00 -0.35 -0.05 0.00 -0.00 0.00 0.00 60.37 59.98 1bun h HIS 48 Cb 0.41 -0.02 -0.03 0.00 -0.00 0.00 0.00 27.41 27.78 1bun h HIS 48 CO 0.00 1.41 0.14 -0.44 -0.00 0.00 0.00 177.93 179.05 1bun h ASP 49 N -0.38 0.77 0.53 3.26 3.32 -1.15 -0.19 116.42 122.58 1bun h ASP 49 Ca -0.22 -0.13 -0.03 0.00 0.02 0.00 0.00 57.03 56.68 1bun h ASP 49 Cb 1.67 -0.20 0.01 0.00 0.22 0.00 0.00 39.33 41.03 1bun h ASP 49 CO 0.10 0.74 -0.25 -1.13 -1.72 0.00 0.00 179.24 176.98 1bun h ASN 50 N 0.80 -0.60 -0.66 6.45 -0.00 -1.45 -0.99 115.58 119.13 1bun h ASN 50 Ca 0.18 -0.02 0.11 0.00 -0.00 0.00 0.00 56.30 56.57 1bun h ASN 50 Cb 0.28 0.16 -0.08 0.00 -0.00 0.00 0.00 38.32 38.67 1bun h ASN 50 CO -0.00 -0.36 0.22 0.00 -0.00 0.00 0.00 177.43 177.29 1bun h TYR 52 N 0.38 0.30 -0.16 0.00 -1.99 -0.96 -1.76 116.97 112.79 1bun h TYR 52 Ca 0.34 -0.04 -0.20 0.00 2.00 0.00 0.00 58.73 60.84 1bun h TYR 52 Cb 0.48 -0.08 0.00 0.00 2.00 0.00 0.00 36.73 39.13 1bun h TYR 52 CO -0.19 0.43 -0.70 0.78 -0.00 0.00 0.00 178.16 178.48 1bun h GLY 53 N 0.81 0.76 2.00 3.88 0.00 0.80 -2.21 103.07 109.11 1bun h GLY 53 Ca 0.05 -1.01 -0.06 0.00 0.00 0.00 0.00 47.33 46.31 1bun h GLY 53 CO 0.02 0.90 -0.31 -0.55 0.00 0.00 0.00 176.54 176.61 1bun h ASP 54 N 0.49 0.00 0.47 0.19 5.19 -0.55 -2.90 116.42 119.31 1bun h ASP 54 Ca -0.03 0.00 -0.25 0.00 -0.62 0.00 0.00 57.03 56.13 1bun h ASP 54 Cb 1.30 0.00 0.01 0.00 0.18 0.00 0.00 39.33 40.82 1bun h ASP 54 CO 0.14 0.31 -1.11 0.00 -3.12 0.00 0.00 179.24 175.45 1bun h ALA 55 N 1.69 0.21 -0.23 3.45 0.00 -1.22 -2.63 119.26 120.54 1bun h ALA 55 Ca -0.00 -0.80 -0.15 0.00 0.00 0.00 0.00 54.91 53.96 1bun h ALA 55 Cb 0.90 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.69 1bun h ALA 55 CO 0.04 0.88 -0.44 1.49 0.00 0.00 0.00 179.25 181.22 1bun h GLU 56 N 0.15 0.71 0.00 0.00 4.81 -1.38 -1.67 114.58 117.20 1bun h GLU 56 Ca -0.11 -0.45 0.00 0.00 -0.13 0.00 0.00 59.36 58.66 1bun h GLU 56 Cb 1.79 0.05 0.00 0.00 0.63 0.00 0.00 28.75 31.23 1bun h GLU 56 CO 0.19 1.07 0.00 1.63 -0.73 0.00 0.00 179.01 181.17 1bun n LYS 57 N -4.17 0.00 -0.20 1.92 5.02 -1.10 -2.30 118.16 117.33 1bun n LYS 57 Ca -0.05 0.00 0.28 0.00 -2.02 0.00 0.00 58.31 56.52 1bun n LYS 57 Cb 0.56 -0.21 0.48 0.00 -0.02 0.00 0.00 35.03 35.85 1bun n LYS 57 CO 0.00 0.00 0.00 -0.22 -0.52 0.00 0.00 177.40 176.66 1bun h LYS 58 N 0.00 0.00 0.00 1.97 3.11 -1.69 -1.45 116.57 118.50 1bun h LYS 58 Ca 0.00 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.84 1bun h LYS 58 Cb 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 31.23 1bun h LYS 58 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 179.45 177.36 1bun n HIS 59 N -3.32 0.00 -4.08 1.91 8.25 -1.17 -5.02 115.22 111.79 1bun n HIS 59 Ca 0.22 -0.18 -0.27 0.00 -0.26 0.00 0.00 57.72 57.23 1bun n HIS 59 Cb 1.45 -0.02 -0.05 0.00 1.12 0.00 0.00 29.99 32.49 1bun n HIS 59 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1bun n LYS 60 N -0.18 -2.53 -4.47 -0.41 2.85 -0.55 -4.89 118.16 107.99 1bun n LYS 60 Ca 0.00 0.30 -0.24 0.00 -1.05 0.00 0.00 58.31 57.32 1bun n LYS 60 Cb 0.37 -4.25 -0.10 0.00 -0.65 0.00 0.00 35.03 30.41 1bun n LYS 60 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 1bun s ASN 62 N -3.50 6.19 0.16 0.00 2.47 -1.26 -3.77 114.94 115.23 1bun s ASN 62 Ca 0.30 -2.37 -0.19 0.00 0.42 0.00 0.00 52.86 51.01 1bun s ASN 62 Cb -0.05 -2.11 0.07 0.00 -1.45 0.00 0.00 41.25 37.71 1bun s ASN 62 CO 0.15 -0.62 1.65 -0.65 -3.72 0.00 0.00 177.10 173.91 1bun h PRO 63 N 8.03 -0.09 0.00 0.43 0.11 -1.93 -0.46 132.00 138.08 1bun h PRO 63 Ca -0.06 0.01 0.00 0.00 0.11 0.00 0.00 66.00 66.05 1bun h PRO 63 Cb 1.04 0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1bun h PRO 63 CO 0.83 -0.06 0.00 0.36 -0.21 0.00 0.00 178.00 178.92 1bun n LYS 64 N -5.34 0.27 0.00 1.05 2.85 -1.26 -0.40 118.16 115.33 1bun n LYS 64 Ca 0.01 0.06 0.00 0.00 -1.05 0.00 0.00 58.31 57.33 1bun n LYS 64 Cb 0.25 -1.50 0.00 0.00 -0.65 0.00 0.00 35.03 33.13 1bun n LYS 64 CO 0.00 0.00 0.00 0.25 -0.05 0.00 0.00 177.40 177.60 1bun n THR 65 N -1.09 0.00 -1.61 0.58 -2.24 -1.01 -2.46 114.28 106.46 1bun n THR 65 Ca 0.07 0.00 -0.59 0.00 -2.27 0.00 0.00 64.05 61.26 1bun n THR 65 Cb 0.05 -0.04 -0.08 0.00 -2.10 0.00 0.00 70.33 68.16 1bun n THR 65 CO 0.00 0.00 0.00 1.67 -0.57 0.00 0.00 175.07 176.17 1bun n GLN 66 N -1.08 0.46 -3.42 -0.78 -0.06 -0.21 -4.50 117.38 107.80 1bun n GLN 66 Ca 0.00 0.17 -0.32 0.00 -2.00 0.00 0.00 57.00 54.85 1bun n GLN 66 Cb 0.11 -1.73 -0.05 0.00 -4.06 0.00 0.00 30.24 24.51 1bun n GLN 66 CO 0.00 0.00 0.00 0.45 -0.20 0.00 0.00 177.06 177.31 1bun s SER 67 N 1.26 6.60 0.16 1.69 0.15 -1.26 -2.83 113.70 119.48 1bun s SER 67 Ca 0.93 0.89 -0.24 0.00 0.70 0.00 0.00 55.95 58.23 1bun s SER 67 Cb -1.21 -2.21 0.07 0.00 -1.71 0.00 0.00 66.02 60.96 1bun s SER 67 CO 0.61 -0.08 1.02 -0.72 1.20 0.00 0.00 173.24 175.26 1bun s TYR 68 N -1.83 -0.02 -0.21 3.44 1.13 -1.26 -4.53 117.35 114.06 1bun s TYR 68 Ca 0.47 -0.32 -0.08 0.00 -1.41 0.00 0.00 57.07 55.73 1bun s TYR 68 Cb -0.11 0.67 -0.04 0.00 -1.10 0.00 0.00 41.96 41.38 1bun s TYR 68 CO 0.22 -0.85 0.08 -1.54 -2.51 0.00 0.00 175.55 170.94 1bun s SER 69 N -3.16 5.55 -0.07 -0.18 1.04 -1.26 -5.08 113.70 110.54 1bun s SER 69 Ca 0.17 0.01 -0.09 0.00 0.48 0.00 0.00 55.95 56.51 1bun s SER 69 Cb -0.02 -1.97 0.02 0.00 0.10 0.00 0.00 66.02 64.15 1bun s SER 69 CO 0.04 0.10 0.24 -0.72 0.98 0.00 0.00 173.24 173.88 1bun s TYR 70 N 0.79 -0.20 -0.05 5.02 -0.85 -1.26 -1.88 117.35 118.91 1bun s TYR 70 Ca 0.04 0.47 0.04 0.00 -0.52 0.00 0.00 57.07 57.10 1bun s TYR 70 Cb -0.13 0.07 -0.00 0.00 0.38 0.00 0.00 41.96 42.27 1bun s TYR 70 CO 0.02 -0.19 -0.18 0.21 -1.52 0.00 0.00 175.55 173.89 1bun s LYS 71 N -0.32 1.96 -0.31 -3.49 2.20 0.99 -4.94 119.74 115.83 1bun s LYS 71 Ca -0.04 -0.63 -0.08 0.00 -0.36 0.00 0.00 55.97 54.86 1bun s LYS 71 Cb -0.03 -1.65 0.01 0.00 -1.51 0.00 0.00 37.83 34.64 1bun s LYS 71 CO 0.01 0.21 0.12 -0.51 -0.36 0.00 0.00 175.35 174.82 1bun s LEU 72 N 0.17 4.05 0.03 5.43 1.43 -1.26 -0.31 118.68 128.22 1bun s LEU 72 Ca -0.07 -0.68 -0.25 0.00 -1.03 0.00 0.00 54.13 52.09 1bun s LEU 72 Cb -0.13 -1.94 0.06 0.00 0.03 0.00 0.00 46.19 44.21 1bun s LEU 72 CO 0.03 -0.22 0.58 0.42 0.23 0.00 0.00 176.35 177.40 1bun s THR 73 N 1.54 0.02 -1.55 5.49 -4.23 -0.79 -4.95 115.64 111.16 1bun s THR 73 Ca 0.03 -0.13 -0.14 0.00 -1.18 0.00 0.00 61.69 60.27 1bun s THR 73 Cb -0.17 -0.98 0.09 0.00 1.34 0.00 0.00 72.50 72.78 1bun s THR 73 CO 0.04 -0.07 0.94 0.29 -0.54 0.00 0.00 174.62 175.28 1bun n LYS 74 N 0.46 -5.16 -1.23 3.99 4.01 -1.26 -0.80 118.16 118.16 1bun n LYS 74 Ca -0.18 0.57 -0.08 0.00 -0.51 0.00 0.00 58.31 58.11 1bun n LYS 74 Cb 0.60 -5.44 -0.03 0.00 -0.51 0.00 0.00 35.03 29.64 1bun n LYS 74 CO 0.00 0.00 0.00 -2.13 -1.11 0.00 0.00 177.40 174.16 1bun n ARG 75 N -4.61 -1.64 -3.21 1.97 0.63 -1.26 -4.94 116.66 103.59 1bun n ARG 75 Ca 0.05 0.76 -0.14 0.00 -0.92 0.00 0.00 57.85 57.60 1bun n ARG 75 Cb 0.52 -5.12 -0.03 0.00 0.45 0.00 0.00 32.46 28.28 1bun n ARG 75 CO 0.00 0.00 0.00 0.25 -2.51 0.00 0.00 177.63 175.37 1bun n THR 76 N -2.22 0.00 -3.98 5.15 -2.24 0.02 -4.95 114.28 106.06 1bun n THR 76 Ca -0.08 -1.15 -0.13 0.00 -2.27 0.00 0.00 64.05 60.42 1bun n THR 76 Cb 0.53 0.34 -0.14 0.00 -2.10 0.00 0.00 70.33 68.96 1bun n THR 76 CO 0.00 0.00 0.00 -0.63 -0.57 0.00 0.00 175.07 173.87 1bun s ILE 77 N -2.12 0.15 -0.06 2.28 1.01 -1.26 -1.89 121.20 119.31 1bun s ILE 77 Ca 0.06 -0.11 -0.00 0.00 0.00 0.00 0.00 60.65 60.59 1bun s ILE 77 Cb 0.00 -0.14 0.03 0.00 0.01 0.00 0.00 42.46 42.35 1bun s ILE 77 CO 0.04 0.02 -0.02 0.27 0.00 0.00 0.00 174.94 175.26 1bun s ILE 78 N -0.10 0.44 -0.14 2.92 -4.36 0.58 -4.95 121.20 115.59 1bun s ILE 78 Ca 0.00 0.01 -0.20 0.00 -0.26 0.00 0.00 60.65 60.20 1bun s ILE 78 Cb -0.01 -0.53 -0.03 0.00 1.25 0.00 0.00 42.46 43.13 1bun s ILE 78 CO -0.00 0.24 0.58 0.00 0.24 0.00 0.00 174.94 176.00 1bun n TYR 80 N 4.24 0.00 -1.44 0.00 4.01 -0.79 -5.00 117.16 118.18 1bun n TYR 80 Ca -0.04 0.00 -0.38 0.00 -0.16 0.00 0.00 57.90 57.32 1bun n TYR 80 Cb 0.51 -0.03 0.04 0.00 -0.31 0.00 0.00 39.34 39.54 1bun n TYR 80 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1bun n GLY 81 N 1.45 -1.60 3.64 2.72 0.00 -1.25 -4.82 105.19 105.34 1bun n GLY 81 Ca 0.07 -0.19 -0.42 0.00 0.00 0.00 0.00 46.02 45.48 1bun n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bun s ALA 82 N -1.75 3.33 -0.27 4.61 0.00 -1.26 -4.76 121.76 121.66 1bun s ALA 82 Ca 0.68 1.07 -0.11 0.00 0.00 0.00 0.00 51.96 53.59 1bun s ALA 82 Cb -0.44 -3.90 -0.12 0.00 0.00 0.00 0.00 23.12 18.67 1bun s ALA 82 CO 0.55 -1.91 1.26 0.00 0.00 0.00 0.00 175.76 175.66 1bun n ALA 83 N 8.67 0.36 0.00 0.00 0.00 -1.26 -1.12 120.51 127.16 1bun n ALA 83 Ca 0.22 -1.45 0.00 0.00 0.00 0.00 0.00 53.44 52.21 1bun n ALA 83 Cb 0.43 -1.59 0.00 0.00 0.00 0.00 0.00 19.45 18.28 1bun n ALA 83 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1bun n GLY 84 N 4.76 0.38 3.72 0.00 0.00 -1.26 -5.11 105.19 107.68 1bun n GLY 84 Ca 0.17 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.90 1bun n GLY 84 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1bun s THR 85 N 0.00 2.69 0.18 2.61 -4.23 -0.28 -4.83 115.64 111.78 1bun s THR 85 Ca 0.00 0.22 -0.04 0.00 -1.18 0.00 0.00 61.69 60.69 1bun s THR 85 Cb 0.00 -2.72 -0.06 0.00 1.34 0.00 0.00 72.50 71.06 1bun s THR 85 CO 0.00 -0.29 1.49 0.00 -0.54 0.00 0.00 174.62 175.27 1bun h ALA 87 N 0.93 1.22 0.10 0.00 0.00 -1.94 0.98 119.26 120.55 1bun h ALA 87 Ca 0.01 -0.08 -0.27 0.00 0.00 0.00 0.00 54.91 54.57 1bun h ALA 87 Cb 1.12 -0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.89 1bun h ALA 87 CO 0.11 0.11 -1.41 -0.09 0.00 0.00 0.00 179.25 177.96 1bun h ARG 88 N 0.00 0.21 0.28 0.00 9.65 -1.76 -2.53 114.38 120.22 1bun h ARG 88 Ca -0.00 -0.35 -0.00 0.00 -1.10 0.00 0.00 59.98 58.52 1bun h ARG 88 Cb 0.30 0.13 -0.02 0.00 -1.39 0.00 0.00 29.97 28.99 1bun h ARG 88 CO 0.01 1.17 -0.38 0.82 2.80 0.00 0.00 179.97 184.39 1bun h ILE 89 N -0.38 0.00 -0.74 1.20 1.08 -0.49 -1.89 117.51 116.29 1bun h ILE 89 Ca -0.31 0.00 0.15 0.00 -0.39 0.00 0.00 64.86 64.31 1bun h ILE 89 Cb 1.71 0.00 -0.10 0.00 -3.07 0.00 0.00 36.82 35.35 1bun h ILE 89 CO 0.02 0.00 0.23 0.58 -0.69 0.00 0.00 178.15 178.29 1bun h VAL 90 N -0.68 0.57 -0.95 1.67 2.07 -0.97 0.44 116.25 118.41 1bun h VAL 90 Ca -0.03 -0.12 0.08 0.00 0.82 0.00 0.00 66.70 67.45 1bun h VAL 90 Cb 0.61 0.21 -0.07 0.00 -1.52 0.00 0.00 31.29 30.52 1bun h VAL 90 CO -0.10 0.06 0.60 0.00 0.02 0.00 0.00 177.57 178.15 1bun h ASP 92 N 1.04 0.00 -0.51 0.00 3.32 -0.10 0.17 116.42 120.34 1bun h ASP 92 Ca 0.43 0.00 -0.06 0.00 0.02 0.00 0.00 57.03 57.43 1bun h ASP 92 Cb 0.27 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 39.80 1bun h ASP 92 CO -0.21 0.30 0.10 0.00 -1.72 0.00 0.00 179.24 177.71 1bun h ASP 94 N 0.72 0.63 0.04 0.00 3.32 -1.07 -2.75 116.42 117.31 1bun h ASP 94 Ca 0.16 -0.71 0.01 0.00 0.02 0.00 0.00 57.03 56.50 1bun h ASP 94 Cb 0.38 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.72 1bun h ASP 94 CO 0.01 1.25 -0.08 -0.09 -1.72 0.00 0.00 179.24 178.60 1bun h ARG 95 N 0.06 -0.16 0.00 3.56 2.43 -0.68 0.38 114.38 119.97 1bun h ARG 95 Ca -0.07 0.01 -0.06 0.00 -0.81 0.00 0.00 59.98 59.05 1bun h ARG 95 Cb 1.31 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.88 1bun h ARG 95 CO 0.13 -0.11 -0.29 1.79 -1.51 0.00 0.00 179.97 179.98 1bun h THR 96 N -0.17 1.01 0.07 0.20 1.35 -1.57 -0.78 112.91 113.03 1bun h THR 96 Ca 0.02 -1.07 -0.00 0.00 -0.55 0.00 0.00 66.41 64.81 1bun h THR 96 Cb 0.18 1.61 0.00 0.00 -1.73 0.00 0.00 68.15 68.21 1bun h THR 96 CO -0.05 0.28 -0.03 0.00 -0.25 0.00 0.00 175.52 175.47 1bun h ALA 97 N 1.71 -0.09 -0.49 6.62 0.00 -1.11 0.12 119.26 126.01 1bun h ALA 97 Ca -0.00 -0.28 0.09 0.00 0.00 0.00 0.00 54.91 54.72 1bun h ALA 97 Cb 0.59 0.04 -0.07 0.00 0.00 0.00 0.00 17.79 18.34 1bun h ALA 97 CO 0.04 -0.24 0.08 0.00 0.00 0.00 0.00 179.25 179.13 1bun h ALA 98 N 0.11 0.54 -0.01 0.00 0.00 -0.07 0.11 119.26 119.93 1bun h ALA 98 Ca -0.01 0.11 -0.05 0.00 0.00 0.00 0.00 54.91 54.96 1bun h ALA 98 Cb 0.58 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.52 1bun h ALA 98 CO 0.02 -0.32 -0.25 -0.07 0.00 0.00 0.00 179.25 178.63 1bun h LEU 99 N 0.21 0.01 -0.25 0.00 3.38 -1.15 -1.46 115.31 116.06 1bun h LEU 99 Ca 0.25 -0.00 -0.15 0.00 0.09 0.00 0.00 57.88 58.07 1bun h LEU 99 Cb 0.34 -0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.09 1bun h LEU 99 CO -0.34 0.26 -0.42 0.00 0.09 0.00 0.00 178.44 178.04 1bun h PHE 101 N 0.46 0.84 -0.11 0.00 -1.00 0.15 -2.29 116.94 114.99 1bun h PHE 101 Ca 0.02 0.02 -0.11 0.00 2.81 0.00 0.00 57.97 60.71 1bun h PHE 101 Cb 1.01 -0.28 -0.01 0.00 3.61 0.00 0.00 35.95 40.29 1bun h PHE 101 CO 0.08 0.48 -0.41 0.78 -1.61 0.00 0.00 178.31 177.63 1bun h GLY 102 N 0.87 0.27 -1.26 -1.45 0.00 -1.38 -3.11 103.07 97.02 1bun h GLY 102 Ca 0.29 -0.26 0.00 0.00 0.00 0.00 0.00 47.33 47.36 1bun h GLY 102 CO -0.11 0.23 0.00 0.70 0.00 0.00 0.00 176.54 177.36 1bun n ASN 103 N -4.03 2.16 -4.82 0.19 3.02 -0.98 -4.79 115.26 106.01 1bun n ASN 103 Ca -0.01 -1.81 -0.34 0.00 -0.03 0.00 0.00 54.58 52.39 1bun n ASN 103 Cb 0.48 -0.16 -0.06 0.00 -0.61 0.00 0.00 39.78 39.43 1bun n ASN 103 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 1bun s SER 104 N -1.49 5.94 0.09 6.41 0.01 -0.90 -5.06 113.70 118.71 1bun s SER 104 Ca 0.33 0.25 -0.31 0.00 1.31 0.00 0.00 55.95 57.53 1bun s SER 104 Cb 0.18 -1.79 -0.09 0.00 0.21 0.00 0.00 66.02 64.54 1bun s SER 104 CO 0.27 0.30 1.61 -0.70 0.41 0.00 0.00 173.24 175.13 1bun s GLU 105 N -1.64 4.21 -0.70 12.44 2.12 -1.26 -4.94 118.70 128.93 1bun s GLU 105 Ca 0.22 2.31 -0.20 0.00 0.36 0.00 0.00 54.97 57.67 1bun s GLU 105 Cb -0.12 -3.48 0.11 0.00 0.26 0.00 0.00 34.13 30.90 1bun s GLU 105 CO 0.13 -0.69 0.87 -0.47 -0.54 0.00 0.00 175.26 174.57 1bun s TYR 106 N 2.21 2.98 -0.55 5.30 6.14 -1.26 -4.40 117.35 127.77 1bun s TYR 106 Ca 0.72 -1.01 -0.28 0.00 0.64 0.00 0.00 57.07 57.14 1bun s TYR 106 Cb -0.40 -4.14 0.02 0.00 0.42 0.00 0.00 41.96 37.86 1bun s TYR 106 CO 0.32 -1.42 1.29 0.42 0.64 0.00 0.00 175.55 176.80 1bun s ILE 107 N 2.91 3.94 0.39 3.14 1.01 -1.26 -4.88 121.20 126.44 1bun s ILE 107 Ca 0.19 0.85 0.19 0.00 0.00 0.00 0.00 60.65 61.88 1bun s ILE 107 Cb -0.17 -4.57 0.39 0.00 0.01 0.00 0.00 42.46 38.12 1bun s ILE 107 CO 0.03 -1.21 1.71 -0.33 0.00 0.00 0.00 174.94 175.15 1bun h GLU 108 N 10.15 0.33 0.00 2.79 4.39 -1.99 0.64 114.58 130.89 1bun h GLU 108 Ca -0.26 -0.02 -0.01 0.00 0.34 0.00 0.00 59.36 59.42 1bun h GLU 108 Cb 1.07 -0.07 -0.00 0.00 -0.10 0.00 0.00 28.75 29.65 1bun h GLU 108 CO 1.17 0.22 -0.03 0.78 -1.16 0.00 0.00 179.01 179.99 1bun h GLY 109 N 0.34 0.00 -0.69 -3.84 0.00 -2.04 -2.91 103.07 93.93 1bun h GLY 109 Ca 0.68 0.00 0.00 0.00 0.00 0.00 0.00 47.33 48.01 1bun h GLY 109 CO -0.40 0.00 -0.23 1.42 0.00 0.00 0.00 176.54 177.33 1bun n HIS 110 N -3.23 0.00 -2.52 5.60 8.25 0.22 -4.80 115.22 118.74 1bun n HIS 110 Ca -0.01 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.02 1bun n HIS 110 Cb 0.20 -0.04 -0.03 0.00 1.12 0.00 0.00 29.99 31.24 1bun n HIS 110 CO 0.00 0.00 0.00 0.21 0.64 0.00 0.00 176.34 177.19 1bun s LYS 111 N -2.30 4.43 -0.76 -0.41 2.20 -1.10 -0.83 119.74 120.97 1bun s LYS 111 Ca 0.26 1.64 0.00 0.00 -0.36 0.00 0.00 55.97 57.51 1bun s LYS 111 Cb 0.19 -3.45 0.00 0.00 -1.51 0.00 0.00 37.83 33.06 1bun s LYS 111 CO 0.46 -0.27 0.00 -1.71 -0.36 0.00 0.00 175.35 173.46 1bun n ASN 112 N 4.39 -4.40 -4.24 1.43 4.05 0.51 -4.93 115.26 112.08 1bun n ASN 112 Ca 0.09 0.18 -0.37 0.00 0.45 0.00 0.00 54.58 54.93 1bun n ASN 112 Cb 0.47 -2.53 0.04 0.00 1.23 0.00 0.00 39.78 38.99 1bun n ASN 112 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 1bun n ILE 113 N -2.61 0.50 -2.57 -1.44 3.06 -1.23 -4.85 119.36 110.22 1bun n ILE 113 Ca -0.07 -0.46 -0.43 0.00 -2.50 0.00 0.00 62.75 59.29 1bun n ILE 113 Cb 0.33 -0.22 -0.02 0.00 0.54 0.00 0.00 39.64 40.26 1bun n ILE 113 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 1bun s ASP 114 N -1.16 6.89 0.12 9.51 2.15 -1.26 -4.92 116.67 128.01 1bun s ASP 114 Ca 0.54 1.19 -0.15 0.00 0.43 0.00 0.00 52.55 54.56 1bun s ASP 114 Cb -0.36 -2.54 -0.02 0.00 -0.30 0.00 0.00 42.92 39.70 1bun s ASP 114 CO 0.69 -0.89 1.58 0.74 -0.17 0.00 0.00 175.17 177.11 1bun h THR 115 N 5.73 1.26 0.00 1.71 2.02 -1.94 -0.78 112.91 120.91 1bun h THR 115 Ca -0.22 -0.97 -0.03 0.00 0.77 0.00 0.00 66.41 65.96 1bun h THR 115 Cb 1.07 1.11 -0.00 0.00 -1.74 0.00 0.00 68.15 68.59 1bun h THR 115 CO 1.02 0.33 -0.15 0.00 0.37 0.00 0.00 175.52 177.09 1bun h ALA 116 N 0.89 1.33 0.00 6.16 0.00 -1.91 -0.75 119.26 124.98 1bun h ALA 116 Ca 0.11 -0.14 -0.19 0.00 0.00 0.00 0.00 54.91 54.70 1bun h ALA 116 Cb 0.45 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.18 1bun h ALA 116 CO 0.02 0.19 -1.13 -2.13 0.00 0.00 0.00 179.25 176.20 1bun n ARG 117 N -3.75 0.54 0.00 0.00 0.63 -1.13 -4.60 116.66 108.36 1bun n ARG 117 Ca -0.02 0.56 0.12 0.00 -0.92 0.00 0.00 57.85 57.60 1bun n ARG 117 Cb 0.26 -1.73 0.26 0.00 0.45 0.00 0.00 32.46 31.69 1bun n ARG 117 CO 0.00 0.00 0.00 1.19 -2.51 0.00 0.00 177.63 176.31 1bun n PHE 118 N -4.47 0.00 -3.02 -0.14 3.01 -0.31 -4.55 117.46 107.98 1bun n PHE 118 Ca -0.27 0.00 -0.24 0.00 1.01 0.00 0.00 57.45 57.94 1bun n PHE 118 Cb 0.60 -0.09 -0.04 0.00 -0.01 0.00 0.00 39.48 39.94 1bun n PHE 118 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77