#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3gkv s GLU 2 N 0.00 2.72 0.29 5.55 2.12 -1.26 -5.02 118.70 123.10 3gkv s GLU 2 Ca 0.00 -1.65 -0.29 0.00 0.36 0.00 0.00 54.97 53.39 3gkv s GLU 2 Cb 0.00 -4.05 -0.10 0.00 0.26 0.00 0.00 34.13 30.24 3gkv s GLU 2 CO 0.00 -1.18 1.38 -1.58 -0.54 0.00 0.00 175.26 173.34 3gkv s TRP 3 N 1.48 3.02 0.53 5.30 0.52 -1.26 -5.03 118.94 123.50 3gkv s TRP 3 Ca 0.04 1.22 -0.07 0.00 0.02 0.00 0.00 56.10 57.31 3gkv s TRP 3 Cb -0.27 -3.76 -0.03 0.00 -1.15 0.00 0.00 33.47 28.26 3gkv s TRP 3 CO 0.02 -2.28 0.86 0.95 0.02 0.00 0.00 176.95 176.51 3gkv s THR 4 N -0.56 4.71 0.31 2.01 -4.23 -1.26 -4.94 115.64 111.69 3gkv s THR 4 Ca 0.54 0.34 -0.01 0.00 -1.18 0.00 0.00 61.69 61.38 3gkv s THR 4 Cb -0.41 -3.82 0.25 0.00 1.34 0.00 0.00 72.50 69.86 3gkv s THR 4 CO 0.48 -0.88 1.97 0.44 -0.54 0.00 0.00 174.62 176.09 3gkv h ASP 5 N 0.04 0.87 -0.61 3.99 3.45 -1.99 -1.85 116.42 120.32 3gkv h ASP 5 Ca -0.46 -0.04 -0.01 0.00 0.43 0.00 0.00 57.03 56.96 3gkv h ASP 5 Cb 1.21 -0.22 -0.03 0.00 -0.56 0.00 0.00 39.33 39.73 3gkv h ASP 5 CO 0.62 0.65 0.35 0.50 -1.57 0.00 0.00 179.24 179.79 3gkv h LYS 6 N 1.02 0.85 -0.59 3.56 3.64 -1.99 -0.18 116.57 122.87 3gkv h LYS 6 Ca 0.27 -0.09 -0.01 0.00 -1.27 0.00 0.00 60.65 59.55 3gkv h LYS 6 Cb -0.08 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 31.54 3gkv h LYS 6 CO -0.05 0.62 0.32 0.93 -2.27 0.00 0.00 179.45 178.99 3gkv h GLU 7 N 0.83 0.83 -0.68 1.90 5.08 -1.82 -0.31 114.58 120.41 3gkv h GLU 7 Ca 0.22 -0.10 -0.00 0.00 -1.00 0.00 0.00 59.36 58.47 3gkv h GLU 7 Cb 0.01 -0.16 -0.03 0.00 0.50 0.00 0.00 28.75 29.07 3gkv h GLU 7 CO -0.04 0.64 0.41 0.00 -1.00 0.00 0.00 179.01 179.03 3gkv h ARG 8 N 0.80 0.92 -0.40 2.33 3.08 -0.85 -1.44 114.38 118.83 3gkv h ARG 8 Ca 0.21 -0.08 -0.03 0.00 0.07 0.00 0.00 59.98 60.14 3gkv h ARG 8 Cb 0.06 -0.19 -0.02 0.00 0.08 0.00 0.00 29.97 29.90 3gkv h ARG 8 CO -0.03 0.65 0.12 1.03 -1.07 0.00 0.00 179.97 180.67 3gkv h SER 9 N 0.93 0.58 -0.11 7.04 0.87 -0.71 -1.38 113.55 120.77 3gkv h SER 9 Ca 0.24 -0.21 0.01 0.00 -1.23 0.00 0.00 61.79 60.61 3gkv h SER 9 Cb -0.03 -0.15 -0.01 0.00 -0.44 0.00 0.00 62.40 61.76 3gkv h SER 9 CO -0.05 0.64 0.02 0.40 -0.53 0.00 0.00 176.83 177.31 3gkv h ILE 10 N 0.50 0.95 -0.71 2.23 2.04 -0.83 0.68 117.51 122.37 3gkv h ILE 10 Ca 0.13 -0.02 -0.02 0.00 1.00 0.00 0.00 64.86 65.94 3gkv h ILE 10 Cb 0.27 0.88 -0.03 0.00 -0.74 0.00 0.00 36.82 37.20 3gkv h ILE 10 CO -0.00 0.01 0.36 0.40 0.00 0.00 0.00 178.15 178.92 3gkv h ILE 11 N 0.06 1.23 -0.44 -0.67 2.04 -1.24 -0.12 117.51 118.36 3gkv h ILE 11 Ca 0.05 -0.61 -0.03 0.00 1.00 0.00 0.00 64.86 65.26 3gkv h ILE 11 Cb 0.04 0.32 -0.02 0.00 -0.74 0.00 0.00 36.82 36.42 3gkv h ILE 11 CO -0.07 0.26 0.14 -1.28 0.00 0.00 0.00 178.15 177.21 3gkv h SER 12 N 0.99 0.64 -0.28 1.72 0.87 -0.94 -1.95 113.55 114.61 3gkv h SER 12 Ca 0.25 -0.20 0.00 0.00 -1.23 0.00 0.00 61.79 60.61 3gkv h SER 12 Cb 0.08 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 61.86 3gkv h SER 12 CO -0.04 0.68 0.18 -0.78 -0.53 0.00 0.00 176.83 176.34 3gkv h ASP 13 N 0.58 0.32 0.08 6.23 -0.00 -0.56 -1.32 116.42 121.74 3gkv h ASP 13 Ca 0.14 -0.02 0.01 0.00 -0.00 0.00 0.00 57.03 57.17 3gkv h ASP 13 Cb 0.26 -0.08 -0.02 0.00 -0.00 0.00 0.00 39.33 39.49 3gkv h ASP 13 CO -0.01 0.25 -0.15 0.40 -0.00 0.00 0.00 179.24 179.73 3gkv h ILE 14 N 0.37 0.65 0.00 2.25 2.04 -0.76 -2.33 117.51 119.74 3gkv h ILE 14 Ca 0.10 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.89 3gkv h ILE 14 Cb -0.03 0.65 -0.01 0.00 -0.74 0.00 0.00 36.82 36.70 3gkv h ILE 14 CO -0.02 0.00 -0.34 -0.26 0.00 0.00 0.00 178.15 177.53 3gkv h PHE 15 N -0.29 0.00 0.00 1.37 0.04 -1.27 -2.20 116.94 114.59 3gkv h PHE 15 Ca 0.03 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.80 3gkv h PHE 15 Cb 0.31 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.46 3gkv h PHE 15 CO -0.17 0.34 0.00 0.66 -0.60 0.00 0.00 178.31 178.55 3gkv h SER 16 N 0.00 0.00 -0.25 2.17 4.64 -0.99 -3.06 113.55 116.06 3gkv h SER 16 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 3gkv h SER 16 Cb 0.65 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.74 3gkv h SER 16 CO 0.04 0.00 0.00 1.41 -0.87 0.00 0.00 176.83 177.41 3gkv n HIS 17 N -2.68 0.32 -3.16 4.77 8.25 -0.90 -4.98 115.22 116.84 3gkv n HIS 17 Ca 0.04 -0.22 -0.39 0.00 -0.26 0.00 0.00 57.72 56.90 3gkv n HIS 17 Cb 0.45 -0.01 -0.05 0.00 1.12 0.00 0.00 29.99 31.50 3gkv n HIS 17 CO 0.00 0.00 0.00 1.41 0.64 0.00 0.00 176.34 178.39 3gkv s MET 18 N -1.27 4.35 -0.63 -0.41 0.00 -0.87 -5.01 119.30 115.47 3gkv s MET 18 Ca 0.28 0.80 -0.19 0.00 0.00 0.00 0.00 55.69 56.58 3gkv s MET 18 Cb 0.17 -3.35 0.11 0.00 0.00 0.00 0.00 34.83 31.76 3gkv s MET 18 CO 0.23 0.35 0.75 0.34 0.00 0.00 0.00 175.02 176.70 3gkv s ASP 19 N -0.17 6.25 0.40 1.11 2.15 -1.26 -4.92 116.67 120.23 3gkv s ASP 19 Ca 0.33 -1.54 0.08 0.00 0.43 0.00 0.00 52.55 51.85 3gkv s ASP 19 Cb -0.19 -2.31 0.87 0.00 -0.30 0.00 0.00 42.92 40.99 3gkv s ASP 19 CO 0.18 -1.09 2.01 1.88 -0.17 0.00 0.00 175.17 177.98 3gkv h TYR 20 N 9.09 0.57 0.00 -5.34 0.99 -1.95 -0.14 116.97 120.19 3gkv h TYR 20 Ca -0.24 0.01 -0.00 0.00 2.00 0.00 0.00 58.73 60.51 3gkv h TYR 20 Cb 1.08 -0.19 -0.00 0.00 1.00 0.00 0.00 36.73 38.62 3gkv h TYR 20 CO 0.88 0.32 -0.01 -0.44 -0.00 0.00 0.00 178.16 178.91 3gkv h ASP 21 N 0.58 0.00 0.00 3.88 3.32 -1.95 0.57 116.42 122.82 3gkv h ASP 21 Ca 0.23 0.00 -0.34 0.00 0.02 0.00 0.00 57.03 56.94 3gkv h ASP 21 Cb 0.19 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.69 3gkv h ASP 21 CO -0.06 0.01 -1.96 -0.67 -1.72 0.00 0.00 179.24 174.83 3gkv n ASP 22 N -3.10 1.92 -0.15 6.45 -0.08 -0.67 -4.44 116.55 116.48 3gkv n ASP 22 Ca 0.00 0.38 -0.11 0.00 -1.51 0.00 0.00 54.79 53.55 3gkv n ASP 22 Cb 0.28 -0.85 -0.01 0.00 2.34 0.00 0.00 41.12 42.88 3gkv n ASP 22 CO 0.00 0.00 0.00 0.40 0.12 0.00 0.00 177.20 177.72 3gkv h ILE 23 N -1.00 1.27 0.27 5.18 1.08 -1.07 -3.12 117.51 120.12 3gkv h ILE 23 Ca -0.51 -1.22 -0.00 0.00 -0.39 0.00 0.00 64.86 62.74 3gkv h ILE 23 Cb 1.42 1.15 -0.01 0.00 -3.07 0.00 0.00 36.82 36.31 3gkv h ILE 23 CO -0.31 0.42 -0.20 1.23 -0.69 0.00 0.00 178.15 178.59 3gkv h GLY 24 N 0.68 -0.49 1.06 5.37 0.00 -1.09 -0.53 103.07 108.07 3gkv h GLY 24 Ca 0.11 0.23 -0.02 0.00 0.00 0.00 0.00 47.33 47.65 3gkv h GLY 24 CO 0.04 -0.20 0.46 -2.55 0.00 0.00 0.00 176.54 174.30 3gkv h PRO 25 N -0.48 1.22 -0.67 4.80 0.11 -1.73 -2.31 132.00 132.94 3gkv h PRO 25 Ca -0.02 -0.15 -0.05 0.00 0.11 0.00 0.00 66.00 65.89 3gkv h PRO 25 Cb 0.42 -0.24 -0.03 0.00 0.11 0.00 0.00 31.00 31.26 3gkv h PRO 25 CO -0.01 0.90 0.23 0.87 -0.21 0.00 0.00 178.00 179.79 3gkv h LYS 26 N 1.22 1.04 -0.17 1.05 1.57 -1.44 -0.44 116.57 119.39 3gkv h LYS 26 Ca 0.30 -0.21 -0.03 0.00 -1.87 0.00 0.00 60.65 58.84 3gkv h LYS 26 Cb 0.05 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 32.20 3gkv h LYS 26 CO -0.05 0.89 -0.01 0.00 -0.57 0.00 0.00 179.45 179.71 3gkv h ALA 27 N 1.10 0.23 -0.27 3.86 0.00 -0.87 -0.54 119.26 122.77 3gkv h ALA 27 Ca 0.22 -0.21 -0.08 0.00 0.00 0.00 0.00 54.91 54.84 3gkv h ALA 27 Cb 0.27 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3gkv h ALA 27 CO -0.01 -0.04 -0.14 1.25 0.00 0.00 0.00 179.25 180.31 3gkv h LEU 28 N 0.04 0.59 -1.00 0.00 5.85 -1.37 -1.16 115.31 118.27 3gkv h LEU 28 Ca 0.05 -0.41 0.00 0.00 0.84 0.00 0.00 57.88 58.35 3gkv h LEU 28 Cb 0.41 -0.16 -0.05 0.00 0.37 0.00 0.00 40.66 41.23 3gkv h LEU 28 CO 0.01 0.88 0.60 0.28 -0.34 0.00 0.00 178.44 179.86 3gkv h SER 29 N 0.31 1.12 -0.62 1.25 0.02 -1.08 -0.35 113.55 114.19 3gkv h SER 29 Ca 0.06 -0.05 -0.04 0.00 -0.84 0.00 0.00 61.79 60.92 3gkv h SER 29 Cb 0.66 -0.28 -0.03 0.00 0.14 0.00 0.00 62.40 62.89 3gkv h SER 29 CO 0.04 0.84 0.25 -0.09 -1.14 0.00 0.00 176.83 176.73 3gkv h ARG 30 N 1.30 0.94 -0.71 3.45 2.43 -0.95 -1.90 114.38 118.93 3gkv h ARG 30 Ca 0.34 -0.17 -0.03 0.00 -0.81 0.00 0.00 59.98 59.31 3gkv h ARG 30 Cb -0.10 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 29.27 3gkv h ARG 30 CO -0.07 0.79 0.32 0.00 -1.51 0.00 0.00 179.97 179.50 3gkv h LEU 32 N 1.01 0.00 0.10 0.00 3.38 -0.66 -0.34 115.31 118.80 3gkv h LEU 32 Ca 0.24 0.00 -0.35 0.00 0.09 0.00 0.00 57.88 57.86 3gkv h LEU 32 Cb 0.16 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.89 3gkv h LEU 32 CO -0.03 0.14 -1.96 -0.38 0.09 0.00 0.00 178.44 176.31 3gkv n ILE 33 N -3.59 1.74 0.08 1.22 5.41 -0.75 -3.28 119.36 120.19 3gkv n ILE 33 Ca -0.01 -0.58 -0.09 0.00 1.00 0.00 0.00 62.75 63.07 3gkv n ILE 33 Cb 0.28 -1.75 -0.05 0.00 -0.71 0.00 0.00 39.64 37.41 3gkv n ILE 33 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 3gkv h VAL 34 N -0.06 1.57 -2.09 1.39 2.07 -0.66 -3.35 116.25 115.12 3gkv h VAL 34 Ca -0.43 -2.92 -0.57 0.00 0.82 0.00 0.00 66.70 63.60 3gkv h VAL 34 Cb 1.95 2.65 -0.40 0.00 -1.52 0.00 0.00 31.29 33.96 3gkv h VAL 34 CO 0.04 0.84 -0.87 -1.22 0.02 0.00 0.00 177.57 176.38 3gkv n TYR 35 N -3.55 1.57 0.25 1.57 4.01 -0.14 -4.99 117.16 115.88 3gkv n TYR 35 Ca -0.03 -3.85 0.12 0.00 -0.16 0.00 0.00 57.90 53.99 3gkv n TYR 35 Cb 0.87 -0.45 0.67 0.00 -0.31 0.00 0.00 39.34 40.12 3gkv n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3gkv h PRO 36 N 3.99 0.00 0.00 -0.72 0.13 -1.69 -1.15 132.00 132.55 3gkv h PRO 36 Ca 0.13 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 65.25 3gkv h PRO 36 Cb 0.77 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 31.90 3gkv h PRO 36 CO 0.64 0.00 -0.04 0.11 -0.23 0.00 0.00 178.00 178.48 3gkv h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.39 115.95 114.30 3gkv h TRP 37 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.98 3gkv h TRP 37 Cb 0.49 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.73 3gkv h TRP 37 CO 0.00 0.04 0.00 0.25 0.09 0.00 0.00 178.44 178.82 3gkv n THR 38 N -3.23 0.85 0.31 0.12 -2.24 -0.43 -2.40 114.28 107.26 3gkv n THR 38 Ca -0.01 0.23 0.20 0.00 -2.27 0.00 0.00 64.05 62.20 3gkv n THR 38 Cb 0.23 -1.14 1.00 0.00 -2.10 0.00 0.00 70.33 68.33 3gkv n THR 38 CO 0.00 0.00 0.00 1.56 -0.57 0.00 0.00 175.07 176.06 3gkv h GLN 39 N 0.00 0.00 0.00 -0.78 4.20 -1.47 -2.82 115.11 114.24 3gkv h GLN 39 Ca 0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 3gkv h GLN 39 Cb 0.35 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.13 3gkv h GLN 39 CO 0.00 0.02 0.00 2.89 -0.67 0.00 0.00 178.83 181.07 3gkv n ARG 40 N -3.20 0.15 -0.01 1.46 1.85 -1.01 -0.99 116.66 114.91 3gkv n ARG 40 Ca -0.02 0.58 0.13 0.00 -1.00 0.00 0.00 57.85 57.55 3gkv n ARG 40 Cb 0.15 -1.93 0.39 0.00 -1.05 0.00 0.00 32.46 30.02 3gkv n ARG 40 CO 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 177.63 178.34 3gkv n HIS 41 N -2.24 0.01 -1.87 2.89 8.25 -1.06 -4.15 115.22 117.06 3gkv n HIS 41 Ca -0.01 -0.01 0.05 0.00 -0.26 0.00 0.00 57.72 57.50 3gkv n HIS 41 Cb 0.08 0.00 0.15 0.00 1.12 0.00 0.00 29.99 31.34 3gkv n HIS 41 CO 0.00 0.00 0.00 1.19 0.64 0.00 0.00 176.34 178.17 3gkv n PHE 42 N 0.55 0.00 0.23 4.41 3.72 -0.16 -4.84 117.46 121.37 3gkv n PHE 42 Ca 0.17 -1.17 0.06 0.00 -0.05 0.00 0.00 57.45 56.46 3gkv n PHE 42 Cb 0.43 -0.22 0.52 0.00 -0.94 0.00 0.00 39.48 39.28 3gkv n PHE 42 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 176.76 177.48 3gkv h SER 43 N 0.98 0.00 0.14 4.37 0.02 -1.72 -2.03 113.55 115.31 3gkv h SER 43 Ca -0.07 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.88 3gkv h SER 43 Cb 1.28 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.82 3gkv h SER 43 CO 0.03 0.17 0.00 0.61 -1.14 0.00 0.00 176.83 176.51 3gkv n GLY 44 N -1.00 -0.99 3.94 -3.77 0.00 -1.26 -4.81 105.19 97.30 3gkv n GLY 44 Ca -0.02 -0.17 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 3gkv n GLY 44 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3gkv s PHE 45 N -2.16 1.83 0.00 1.61 0.40 -0.76 -5.10 117.98 113.80 3gkv s PHE 45 Ca 0.39 0.21 0.00 0.00 -0.60 0.00 0.00 56.93 56.93 3gkv s PHE 45 Cb 0.20 -3.69 0.00 0.00 0.51 0.00 0.00 43.02 40.04 3gkv s PHE 45 CO 0.36 -2.21 0.00 0.41 0.70 0.00 0.00 175.22 174.47 3gkv n GLY 46 N -3.41 0.35 3.37 4.36 0.00 -1.26 -4.87 105.19 103.73 3gkv n GLY 46 Ca 0.14 -1.37 -0.54 0.00 0.00 0.00 0.00 46.02 44.24 3gkv n GLY 46 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3gkv n ASN 47 N 0.00 1.57 -0.14 1.61 3.02 -1.26 -4.76 115.26 115.30 3gkv n ASN 47 Ca 0.00 0.51 0.06 0.00 -0.03 0.00 0.00 54.58 55.12 3gkv n ASN 47 Cb 0.00 -1.12 0.09 0.00 -0.61 0.00 0.00 39.78 38.14 3gkv n ASN 47 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 3gkv n LEU 48 N 8.97 1.77 -0.34 3.41 4.77 -1.26 -3.79 117.00 130.53 3gkv n LEU 48 Ca 0.47 -2.43 0.03 0.00 -0.03 0.00 0.00 56.01 54.05 3gkv n LEU 48 Cb 0.12 -0.27 0.18 0.00 -2.33 0.00 0.00 43.42 41.12 3gkv n LEU 48 CO 0.81 0.57 1.22 0.22 -1.33 0.00 0.00 177.39 178.88 3gkv h TYR 49 N 0.00 1.09 -3.27 -1.77 -0.00 -1.93 -3.45 116.97 107.64 3gkv h TYR 49 Ca 0.00 0.03 -0.07 0.00 -0.00 0.00 0.00 58.73 58.69 3gkv h TYR 49 Cb 1.01 -0.35 -0.02 0.00 -0.00 0.00 0.00 36.73 37.36 3gkv h TYR 49 CO 0.02 0.52 0.15 0.54 -0.00 0.00 0.00 178.16 179.39 3gkv s ASN 50 N -5.78 0.17 0.21 -2.11 2.20 -1.26 -5.02 114.94 103.35 3gkv s ASN 50 Ca -0.12 -1.15 -0.10 0.00 -0.94 0.00 0.00 52.86 50.54 3gkv s ASN 50 Cb 0.20 0.79 0.30 0.00 -2.00 0.00 0.00 41.25 40.54 3gkv s ASN 50 CO 0.80 -1.55 1.70 0.00 -2.94 0.00 0.00 177.10 175.12 3gkv h ALA 51 N 2.03 0.71 -0.38 3.54 0.00 -1.99 -0.93 119.26 122.24 3gkv h ALA 51 Ca -0.30 0.13 0.02 0.00 0.00 0.00 0.00 54.91 54.77 3gkv h ALA 51 Cb 1.25 0.18 -0.03 0.00 0.00 0.00 0.00 17.79 19.19 3gkv h ALA 51 CO 0.38 -0.31 0.21 1.49 0.00 0.00 0.00 179.25 181.02 3gkv h GLU 52 N 0.26 0.41 -0.10 0.00 4.81 -1.99 -0.40 114.58 117.56 3gkv h GLU 52 Ca 0.32 -0.02 -0.00 0.00 -0.13 0.00 0.00 59.36 59.52 3gkv h GLU 52 Cb 0.47 -0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.76 3gkv h GLU 52 CO -0.41 0.27 0.06 0.00 -0.73 0.00 0.00 179.01 178.21 3gkv h ALA 53 N 1.19 0.13 -0.01 2.92 0.00 -1.63 -1.98 119.26 119.87 3gkv h ALA 53 Ca 0.16 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.05 3gkv h ALA 53 Cb 0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 3gkv h ALA 53 CO -0.09 -0.36 -0.04 0.82 0.00 0.00 0.00 179.25 179.58 3gkv h ILE 54 N 0.11 0.88 -0.62 0.00 2.04 -0.98 -0.54 117.51 118.41 3gkv h ILE 54 Ca 0.04 0.00 0.03 0.00 1.00 0.00 0.00 64.86 65.93 3gkv h ILE 54 Cb 0.03 0.88 -0.03 0.00 -0.74 0.00 0.00 36.82 36.96 3gkv h ILE 54 CO -0.01 0.00 0.41 0.40 0.00 0.00 0.00 178.15 178.95 3gkv h ILE 55 N -0.07 1.09 -0.01 -0.67 2.04 -0.98 -1.95 117.51 116.96 3gkv h ILE 55 Ca 0.02 -0.25 0.00 0.00 1.00 0.00 0.00 64.86 65.63 3gkv h ILE 55 Cb 0.10 0.29 0.00 0.00 -0.74 0.00 0.00 36.82 36.47 3gkv h ILE 55 CO -0.06 0.13 -0.28 0.61 0.00 0.00 0.00 178.15 178.56 3gkv n GLY 56 N -1.45 -0.51 3.63 5.37 0.00 -0.75 -4.90 105.19 106.57 3gkv n GLY 56 Ca 0.07 -0.44 -0.43 0.00 0.00 0.00 0.00 46.02 45.23 3gkv n GLY 56 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3gkv s ASN 57 N -2.49 6.20 0.50 1.61 3.84 -0.23 -4.89 114.94 119.48 3gkv s ASN 57 Ca 0.24 1.91 0.26 0.00 0.21 0.00 0.00 52.86 55.48 3gkv s ASN 57 Cb 0.19 -2.53 1.29 0.00 -0.55 0.00 0.00 41.25 39.65 3gkv s ASN 57 CO 0.52 -1.36 2.00 0.00 -2.79 0.00 0.00 177.10 175.47 3gkv h ALA 58 N 11.62 1.21 -0.21 1.71 0.00 -1.90 -0.74 119.26 130.95 3gkv h ALA 58 Ca -0.39 -0.14 -0.20 0.00 0.00 0.00 0.00 54.91 54.18 3gkv h ALA 58 Cb 1.19 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.96 3gkv h ALA 58 CO 0.98 0.20 -0.64 -0.91 0.00 0.00 0.00 179.25 178.87 3gkv h ASN 59 N 0.00 0.88 -0.46 0.00 2.35 -1.97 -1.20 115.58 115.18 3gkv h ASN 59 Ca -0.00 -0.51 -0.07 0.00 -0.55 0.00 0.00 56.30 55.17 3gkv h ASN 59 Cb 0.45 -0.25 -0.02 0.00 0.05 0.00 0.00 38.32 38.55 3gkv h ASN 59 CO 0.02 1.30 0.03 0.58 -1.65 0.00 0.00 177.43 177.70 3gkv h VAL 60 N 0.56 1.26 -0.43 2.81 2.07 -1.77 -1.75 116.25 119.00 3gkv h VAL 60 Ca -0.01 -1.00 0.01 0.00 0.82 0.00 0.00 66.70 66.52 3gkv h VAL 60 Cb 1.25 1.00 -0.03 0.00 -1.52 0.00 0.00 31.29 32.00 3gkv h VAL 60 CO 0.13 0.35 0.26 0.00 0.02 0.00 0.00 177.57 178.34 3gkv h ALA 61 N 0.93 0.55 -0.76 1.67 0.00 -0.99 -0.72 119.26 119.92 3gkv h ALA 61 Ca 0.13 -0.01 0.05 0.00 0.00 0.00 0.00 54.91 55.08 3gkv h ALA 61 Cb 0.46 -0.14 -0.05 0.00 0.00 0.00 0.00 17.79 18.06 3gkv h ALA 61 CO 0.02 -0.05 0.47 0.00 0.00 0.00 0.00 179.25 179.69 3gkv h ALA 62 N 1.18 1.02 -0.16 0.00 0.00 -1.04 -0.84 119.26 119.44 3gkv h ALA 62 Ca 0.17 -0.01 -0.16 0.00 0.00 0.00 0.00 54.91 54.91 3gkv h ALA 62 Cb -0.01 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.56 3gkv h ALA 62 CO -0.07 0.22 -0.57 1.25 0.00 0.00 0.00 179.25 180.08 3gkv h HIS 63 N 0.88 0.62 -0.51 0.00 2.76 -0.84 -2.08 115.15 115.98 3gkv h HIS 63 Ca 0.32 -0.23 -0.07 0.00 -2.20 0.00 0.00 60.37 58.20 3gkv h HIS 63 Cb 0.11 -0.11 -0.02 0.00 1.55 0.00 0.00 27.41 28.93 3gkv h HIS 63 CO -0.04 0.95 0.03 0.78 -1.30 0.00 0.00 177.93 178.35 3gkv h GLY 64 N 1.14 0.90 1.10 5.26 0.00 -0.59 -0.72 103.07 110.16 3gkv h GLY 64 Ca 0.00 -0.59 -0.08 0.00 0.00 0.00 0.00 47.33 46.66 3gkv h GLY 64 CO 0.10 0.54 0.08 -2.22 0.00 0.00 0.00 176.54 175.05 3gkv h ILE 65 N 0.78 1.26 -0.64 2.60 2.04 -1.02 -2.26 117.51 120.28 3gkv h ILE 65 Ca 0.16 -1.06 -0.02 0.00 1.00 0.00 0.00 64.86 64.94 3gkv h ILE 65 Cb 0.42 0.67 -0.03 0.00 -0.74 0.00 0.00 36.82 37.14 3gkv h ILE 65 CO 0.02 0.40 0.33 0.11 0.00 0.00 0.00 178.15 179.00 3gkv h LYS 66 N 1.01 0.91 -0.12 2.37 1.57 -0.86 -1.04 116.57 120.42 3gkv h LYS 66 Ca 0.20 -0.12 0.03 0.00 -1.87 0.00 0.00 60.65 58.88 3gkv h LYS 66 Cb 0.46 -0.17 -0.03 0.00 0.08 0.00 0.00 32.23 32.57 3gkv h LYS 66 CO 0.02 0.71 -0.06 0.28 -0.57 0.00 0.00 179.45 179.83 3gkv h VAL 67 N 0.88 0.81 -0.56 0.50 2.07 -0.91 0.11 116.25 119.15 3gkv h VAL 67 Ca 0.22 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.74 3gkv h VAL 67 Cb 0.09 0.81 -0.03 0.00 -1.52 0.00 0.00 31.29 30.64 3gkv h VAL 67 CO -0.03 0.00 0.33 -0.07 0.02 0.00 0.00 177.57 177.82 3gkv h LEU 68 N -0.05 0.68 -1.82 2.57 3.38 -0.95 -1.12 115.31 118.01 3gkv h LEU 68 Ca 0.07 -0.07 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 3gkv h LEU 68 Cb 0.15 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.72 3gkv h LEU 68 CO -0.15 0.56 -0.15 0.45 0.09 0.00 0.00 178.44 179.24 3gkv h HIS 69 N 0.76 0.00 0.00 1.13 3.86 -1.07 -1.26 115.15 118.57 3gkv h HIS 69 Ca 0.20 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.39 3gkv h HIS 69 Cb 0.01 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.47 3gkv h HIS 69 CO -0.02 0.15 -0.10 0.78 0.86 0.00 0.00 177.93 179.59 3gkv h GLY 70 N 0.76 0.00 1.96 2.45 0.00 0.33 -1.76 103.07 106.81 3gkv h GLY 70 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3gkv h GLY 70 CO 0.02 0.00 -0.04 1.41 0.00 0.00 0.00 176.54 177.93 3gkv h LEU 71 N 0.00 0.00 -0.87 3.11 3.38 -0.90 -3.32 115.31 116.71 3gkv h LEU 71 Ca -0.00 -0.00 0.10 0.00 0.09 0.00 0.00 57.88 58.07 3gkv h LEU 71 Cb 0.35 0.00 -0.07 0.00 0.09 0.00 0.00 40.66 41.03 3gkv h LEU 71 CO 0.01 0.00 0.52 0.44 0.09 0.00 0.00 178.44 179.50 3gkv h ASP 72 N 0.00 0.76 0.15 -0.43 3.32 -1.32 -0.80 116.42 118.09 3gkv h ASP 72 Ca 0.00 0.04 -0.04 0.00 0.02 0.00 0.00 57.03 57.05 3gkv h ASP 72 Cb 0.99 -0.11 -0.01 0.00 0.22 0.00 0.00 39.33 40.43 3gkv h ASP 72 CO 0.00 0.43 -0.18 0.08 -1.72 0.00 0.00 179.24 177.85 3gkv h ARG 73 N 0.87 0.06 -0.24 3.56 0.11 -1.71 0.38 114.38 117.41 3gkv h ARG 73 Ca 0.42 -0.01 -0.13 0.00 0.10 0.00 0.00 59.98 60.36 3gkv h ARG 73 Cb 0.37 -0.01 -0.00 0.00 1.11 0.00 0.00 29.97 31.44 3gkv h ARG 73 CO -0.24 0.25 -0.36 0.78 0.10 0.00 0.00 179.97 180.50 3gkv h GLY 74 N 0.64 0.72 1.10 0.08 0.00 -1.38 -2.91 103.07 101.33 3gkv h GLY 74 Ca 0.01 -0.81 -0.02 0.00 0.00 0.00 0.00 47.33 46.52 3gkv h GLY 74 CO 0.02 0.72 0.47 -2.08 0.00 0.00 0.00 176.54 175.68 3gkv h VAL 75 N 0.37 1.24 -0.69 4.60 2.07 -0.61 -2.64 116.25 120.60 3gkv h VAL 75 Ca 0.02 -0.60 -0.06 0.00 0.82 0.00 0.00 66.70 66.88 3gkv h VAL 75 Cb 0.94 0.10 -0.03 0.00 -1.52 0.00 0.00 31.29 30.78 3gkv h VAL 75 CO 0.08 0.27 0.19 0.50 0.02 0.00 0.00 177.57 178.64 3gkv h LYS 76 N 1.18 1.07 -2.65 1.57 3.64 -0.92 -3.35 116.57 117.12 3gkv h LYS 76 Ca 0.30 -0.24 -0.60 0.00 -1.27 0.00 0.00 60.65 58.84 3gkv h LYS 76 Cb 0.02 -0.15 -0.39 0.00 -0.41 0.00 0.00 32.23 31.29 3gkv h LYS 76 CO -0.05 0.93 -0.84 1.21 -2.27 0.00 0.00 179.45 178.44 3gkv s ASN 77 N -6.47 2.70 0.31 4.20 2.47 -1.02 -4.98 114.94 112.14 3gkv s ASN 77 Ca -0.11 -3.00 0.22 0.00 0.42 0.00 0.00 52.86 50.39 3gkv s ASN 77 Cb 0.15 -0.76 1.12 0.00 -1.45 0.00 0.00 41.25 40.31 3gkv s ASN 77 CO 0.83 -0.19 1.68 0.23 -3.72 0.00 0.00 177.10 175.93 3gkv n MET 78 N 2.99 0.16 -0.04 0.43 2.81 -1.03 -1.70 117.12 120.75 3gkv n MET 78 Ca 0.21 0.57 0.12 0.00 -1.81 0.00 0.00 57.70 56.80 3gkv n MET 78 Cb 0.41 -1.94 0.25 0.00 -0.71 0.00 0.00 33.22 31.23 3gkv n MET 78 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 3gkv n ASP 79 N -2.26 2.61 -1.72 7.83 8.00 -1.26 -4.31 116.55 125.44 3gkv n ASP 79 Ca -0.00 -1.85 -0.01 0.00 0.71 0.00 0.00 54.79 53.63 3gkv n ASP 79 Cb 0.10 -0.05 0.07 0.00 -0.02 0.00 0.00 41.12 41.21 3gkv n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3gkv n ASN 80 N 1.00 2.00 0.14 -2.24 5.15 -0.69 -4.93 115.26 115.71 3gkv n ASN 80 Ca 0.16 -2.76 -0.14 0.00 -0.60 0.00 0.00 54.58 51.24 3gkv n ASN 80 Cb 0.52 -0.41 -0.08 0.00 -0.53 0.00 0.00 39.78 39.28 3gkv n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3gkv h ILE 81 N 4.40 0.81 -0.90 -1.44 2.04 -1.75 -1.73 117.51 118.93 3gkv h ILE 81 Ca -0.05 -0.27 0.13 0.00 1.00 0.00 0.00 64.86 65.67 3gkv h ILE 81 Cb 1.47 0.97 -0.09 0.00 -0.74 0.00 0.00 36.82 38.42 3gkv h ILE 81 CO 0.21 0.06 0.52 0.00 0.00 0.00 0.00 178.15 178.94 3gkv h ALA 82 N 0.27 1.36 -0.28 1.87 0.00 -1.91 -2.10 119.26 118.46 3gkv h ALA 82 Ca -0.03 0.05 -0.17 0.00 0.00 0.00 0.00 54.91 54.76 3gkv h ALA 82 Cb 0.35 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.03 3gkv h ALA 82 CO 0.05 0.05 -0.49 0.00 0.00 0.00 0.00 179.25 178.87 3gkv h ALA 83 N 1.53 0.44 -0.81 0.00 0.00 -1.92 -3.14 119.26 115.37 3gkv h ALA 83 Ca 0.47 -0.49 0.04 0.00 0.00 0.00 0.00 54.91 54.93 3gkv h ALA 83 Cb 0.56 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.22 3gkv h ALA 83 CO -0.31 0.62 0.53 1.15 0.00 0.00 0.00 179.25 181.25 3gkv h THR 84 N 0.61 1.11 -0.55 0.00 2.02 -0.80 -2.49 112.91 112.80 3gkv h THR 84 Ca 0.02 -0.33 0.00 0.00 0.77 0.00 0.00 66.41 66.87 3gkv h THR 84 Cb 1.10 0.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.56 3gkv h THR 84 CO 0.11 0.18 0.00 -1.22 0.37 0.00 0.00 175.52 174.96 3gkv n TYR 85 N -4.46 0.90 -0.23 3.16 4.02 -0.84 -4.45 117.16 115.26 3gkv n TYR 85 Ca 0.11 -0.41 -0.07 0.00 -0.01 0.00 0.00 57.90 57.52 3gkv n TYR 85 Cb 0.14 -0.07 0.04 0.00 -0.02 0.00 0.00 39.34 39.43 3gkv n TYR 85 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 3gkv h ALA 86 N 3.96 0.82 -0.34 -0.72 0.00 -1.40 0.18 119.26 121.76 3gkv h ALA 86 Ca 0.00 -0.14 -0.13 0.00 0.00 0.00 0.00 54.91 54.64 3gkv h ALA 86 Cb 0.90 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 3gkv h ALA 86 CO 0.06 0.39 -0.29 -0.44 0.00 0.00 0.00 179.25 178.98 3gkv h ASP 87 N 0.88 0.84 -0.67 0.00 3.32 -1.81 -2.01 116.42 116.97 3gkv h ASP 87 Ca 0.22 -0.45 -0.02 0.00 0.02 0.00 0.00 57.03 56.80 3gkv h ASP 87 Cb 0.14 -0.23 -0.03 0.00 0.22 0.00 0.00 39.33 39.42 3gkv h ASP 87 CO -0.03 1.12 0.36 -0.07 -1.72 0.00 0.00 179.24 178.90 3gkv h LEU 88 N 0.57 0.85 -0.24 1.55 3.38 -1.79 -1.37 115.31 118.26 3gkv h LEU 88 Ca 0.06 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.96 3gkv h LEU 88 Cb 0.86 -0.22 -0.01 0.00 0.09 0.00 0.00 40.66 41.38 3gkv h LEU 88 CO 0.07 0.70 0.15 -1.28 0.09 0.00 0.00 178.44 178.18 3gkv h SER 89 N 0.96 0.29 -0.64 -0.43 0.87 -0.39 -1.95 113.55 112.25 3gkv h SER 89 Ca 0.24 -0.03 -0.05 0.00 -1.23 0.00 0.00 61.79 60.72 3gkv h SER 89 Cb 0.05 -0.07 -0.03 0.00 -0.44 0.00 0.00 62.40 61.90 3gkv h SER 89 CO -0.04 0.23 0.22 0.74 -0.53 0.00 0.00 176.83 177.46 3gkv h THR 90 N 0.31 1.24 0.40 2.23 2.02 -0.99 -1.37 112.91 116.75 3gkv h THR 90 Ca 0.09 -0.81 -0.02 0.00 0.77 0.00 0.00 66.41 66.43 3gkv h THR 90 Cb -0.01 0.49 0.00 0.00 -1.74 0.00 0.00 68.15 66.90 3gkv h THR 90 CO -0.02 0.32 -0.19 0.25 0.37 0.00 0.00 175.52 176.25 3gkv h LEU 91 N 0.98 -0.45 -1.43 2.58 5.85 -0.99 0.44 115.31 122.29 3gkv h LEU 91 Ca 0.22 0.01 -0.06 0.00 0.84 0.00 0.00 57.88 58.89 3gkv h LEU 91 Cb 0.25 0.12 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 3gkv h LEU 91 CO -0.01 -0.32 -0.28 0.45 -0.34 0.00 0.00 178.44 177.94 3gkv h HIS 92 N -0.54 0.00 0.00 1.25 3.86 -1.22 -0.28 115.15 118.23 3gkv h HIS 92 Ca -0.05 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.16 3gkv h HIS 92 Cb 0.41 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.88 3gkv h HIS 92 CO -0.05 0.28 -0.02 1.03 0.86 0.00 0.00 177.93 180.04 3gkv h SER 93 N 0.00 0.00 -0.45 2.45 0.87 -1.13 0.19 113.55 115.47 3gkv h SER 93 Ca -0.00 0.00 -0.11 0.00 -1.23 0.00 0.00 61.79 60.45 3gkv h SER 93 Cb 0.55 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 62.50 3gkv h SER 93 CO 0.04 0.05 -0.13 -0.33 -0.53 0.00 0.00 176.83 175.93 3gkv h GLU 94 N -0.08 0.89 0.00 2.24 5.08 -1.03 -1.42 114.58 120.26 3gkv h GLU 94 Ca 0.00 -0.35 -0.23 0.00 -1.00 0.00 0.00 59.36 57.78 3gkv h GLU 94 Cb 0.02 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.19 3gkv h GLU 94 CO 0.00 0.99 -1.26 -0.22 -1.00 0.00 0.00 179.01 177.53 3gkv h LYS 95 N 0.73 0.00 0.00 2.33 3.64 -1.44 -3.40 116.57 118.43 3gkv h LYS 95 Ca 0.11 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.49 3gkv h LYS 95 Cb 0.68 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.50 3gkv h LYS 95 CO 0.05 1.00 -0.55 -0.07 -2.27 0.00 0.00 179.45 177.61 3gkv h LEU 96 N -0.99 0.00 -0.22 5.20 4.07 -1.14 -3.49 115.31 118.75 3gkv h LEU 96 Ca -0.35 -0.05 -0.42 0.00 0.08 0.00 0.00 57.88 57.15 3gkv h LEU 96 Cb 1.31 0.00 0.05 0.00 1.08 0.00 0.00 40.66 43.10 3gkv h LEU 96 CO -0.21 0.02 -0.67 1.41 -1.08 0.00 0.00 178.44 177.92 3gkv n HIS 97 N -2.64 -2.39 -2.71 1.13 8.25 -0.50 -4.94 115.22 111.41 3gkv n HIS 97 Ca 0.02 0.80 -0.42 0.00 -0.26 0.00 0.00 57.72 57.87 3gkv n HIS 97 Cb 0.51 -4.44 -0.03 0.00 1.12 0.00 0.00 29.99 27.15 3gkv n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3gkv s VAL 98 N -3.24 4.75 0.22 1.59 1.01 0.54 -4.99 120.40 120.29 3gkv s VAL 98 Ca 0.51 2.05 -0.31 0.00 0.00 0.00 0.00 61.98 64.23 3gkv s VAL 98 Cb -0.24 -4.31 -0.10 0.00 0.00 0.00 0.00 36.38 31.73 3gkv s VAL 98 CO 0.63 0.20 1.49 -0.62 0.00 0.00 0.00 175.10 176.80 3gkv s ASP 99 N 0.75 6.61 0.58 3.32 2.15 -1.26 -4.67 116.67 124.16 3gkv s ASP 99 Ca 0.51 2.67 0.28 0.00 0.43 0.00 0.00 52.55 56.44 3gkv s ASP 99 Cb -0.22 -2.61 1.65 0.00 -0.30 0.00 0.00 42.92 41.44 3gkv s ASP 99 CO 0.29 -0.76 2.11 1.55 -0.17 0.00 0.00 175.17 178.19 3gkv h PRO 100 N 5.61 0.00 0.00 4.34 0.13 -1.94 0.14 132.00 140.28 3gkv h PRO 100 Ca -0.45 0.00 -0.04 0.00 -0.87 0.00 0.00 66.00 64.64 3gkv h PRO 100 Cb 1.21 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 3gkv h PRO 100 CO 0.82 0.00 -0.19 0.22 -0.23 0.00 0.00 178.00 178.62 3gkv h ASP 101 N 0.00 0.00 0.24 1.44 3.58 -1.95 -3.03 116.42 116.70 3gkv h ASP 101 Ca 0.08 0.00 -0.03 0.00 0.42 0.00 0.00 57.03 57.50 3gkv h ASP 101 Cb 0.45 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.49 3gkv h ASP 101 CO -0.00 0.19 -0.17 0.78 -2.88 0.00 0.00 179.24 177.17 3gkv h ASN 102 N 0.00 0.00 -0.62 2.28 2.35 -1.34 -2.75 115.58 115.50 3gkv h ASN 102 Ca -0.00 0.00 -0.08 0.00 -0.55 0.00 0.00 56.30 55.66 3gkv h ASN 102 Cb 0.41 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.76 3gkv h ASN 102 CO 0.02 0.17 0.07 -0.26 -1.65 0.00 0.00 177.43 175.78 3gkv h PHE 103 N 0.00 1.14 -0.37 1.19 0.04 -1.68 -1.49 116.94 115.77 3gkv h PHE 103 Ca -0.00 -0.17 -0.03 0.00 2.80 0.00 0.00 57.97 60.57 3gkv h PHE 103 Cb 0.33 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.16 3gkv h PHE 103 CO 0.00 0.97 0.10 -0.22 -0.60 0.00 0.00 178.31 178.56 3gkv h LYS 104 N 0.99 0.59 -0.25 1.51 3.11 -1.67 -0.52 116.57 120.33 3gkv h LYS 104 Ca 0.19 -0.14 0.02 0.00 -2.81 0.00 0.00 60.65 57.91 3gkv h LYS 104 Cb 0.47 -0.08 -0.02 0.00 -1.00 0.00 0.00 32.23 31.60 3gkv h LYS 104 CO 0.02 0.62 0.12 -0.07 -2.81 0.00 0.00 179.45 177.33 3gkv h LEU 105 N 0.45 0.18 -0.82 5.20 3.38 -1.40 -1.04 115.31 121.25 3gkv h LEU 105 Ca 0.12 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.06 3gkv h LEU 105 Cb 0.29 -0.02 -0.04 0.00 0.09 0.00 0.00 40.66 40.98 3gkv h LEU 105 CO -0.00 0.14 0.34 0.25 0.09 0.00 0.00 178.44 179.26 3gkv h LEU 106 N 0.26 1.11 -1.07 1.67 5.85 -1.16 -2.36 115.31 119.61 3gkv h LEU 106 Ca 0.10 -0.16 -0.08 0.00 0.84 0.00 0.00 57.88 58.58 3gkv h LEU 106 Cb 0.03 -0.29 -0.02 0.00 0.37 0.00 0.00 40.66 40.76 3gkv h LEU 106 CO -0.08 0.97 -0.15 0.77 -0.34 0.00 0.00 178.44 179.61 3gkv h SER 107 N 1.18 0.47 -0.19 1.25 4.64 -0.52 -0.22 113.55 120.17 3gkv h SER 107 Ca 0.27 -0.13 -0.08 0.00 -0.47 0.00 0.00 61.79 61.39 3gkv h SER 107 Cb 0.19 -0.13 -0.02 0.00 -0.31 0.00 0.00 62.40 62.14 3gkv h SER 107 CO -0.03 0.65 -0.12 0.44 -0.87 0.00 0.00 176.83 176.90 3gkv h ASP 108 N 0.44 0.56 -0.23 4.97 3.32 -0.90 -1.47 116.42 123.11 3gkv h ASP 108 Ca 0.08 -0.15 -0.13 0.00 0.02 0.00 0.00 57.03 56.85 3gkv h ASP 108 Cb 0.53 -0.15 -0.01 0.00 0.22 0.00 0.00 39.33 39.92 3gkv h ASP 108 CO 0.03 0.71 -0.31 0.00 -1.72 0.00 0.00 179.24 177.95 3gkv h ILE 110 N 0.62 1.14 -0.56 0.00 2.04 -0.77 -0.73 117.51 119.25 3gkv h ILE 110 Ca 0.07 -0.40 0.02 0.00 1.00 0.00 0.00 64.86 65.55 3gkv h ILE 110 Cb 0.83 0.98 -0.04 0.00 -0.74 0.00 0.00 36.82 37.85 3gkv h ILE 110 CO 0.07 0.14 0.34 0.74 0.00 0.00 0.00 178.15 179.44 3gkv h THR 111 N 0.25 1.07 -0.58 -0.27 2.02 -1.09 0.05 112.91 114.35 3gkv h THR 111 Ca 0.08 -0.23 -0.09 0.00 0.77 0.00 0.00 66.41 66.93 3gkv h THR 111 Cb 0.12 0.33 -0.02 0.00 -1.74 0.00 0.00 68.15 66.84 3gkv h THR 111 CO -0.01 0.12 -0.01 0.40 0.37 0.00 0.00 175.52 176.40 3gkv h ILE 112 N 0.68 1.26 -0.44 3.11 2.04 -0.94 0.01 117.51 123.25 3gkv h ILE 112 Ca 0.22 -1.13 -0.13 0.00 1.00 0.00 0.00 64.86 64.83 3gkv h ILE 112 Cb 0.01 0.82 -0.01 0.00 -0.74 0.00 0.00 36.82 36.90 3gkv h ILE 112 CO -0.09 0.41 -0.22 0.58 0.00 0.00 0.00 178.15 178.83 3gkv h VAL 113 N 0.92 1.27 -0.63 1.67 2.07 -0.88 -1.74 116.25 118.93 3gkv h VAL 113 Ca 0.17 -1.37 -0.05 0.00 0.82 0.00 0.00 66.70 66.26 3gkv h VAL 113 Cb 0.54 1.22 -0.03 0.00 -1.52 0.00 0.00 31.29 31.51 3gkv h VAL 113 CO 0.03 0.47 0.19 0.25 0.02 0.00 0.00 177.57 178.52 3gkv h LEU 114 N 0.75 0.93 -0.57 2.57 5.85 -0.79 -1.93 115.31 122.12 3gkv h LEU 114 Ca 0.10 -0.22 0.03 0.00 0.84 0.00 0.00 57.88 58.63 3gkv h LEU 114 Cb 0.79 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 41.54 3gkv h LEU 114 CO 0.07 0.90 0.33 0.00 -0.34 0.00 0.00 178.44 179.40 3gkv h ALA 115 N 1.07 0.74 -0.79 1.25 0.00 -0.71 0.99 119.26 121.80 3gkv h ALA 115 Ca 0.20 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 3gkv h ALA 115 Cb 0.31 -0.15 -0.04 0.00 0.00 0.00 0.00 17.79 17.91 3gkv h ALA 115 CO -0.00 0.04 0.49 0.00 0.00 0.00 0.00 179.25 179.78 3gkv h ALA 116 N 1.26 1.38 0.05 0.00 0.00 -1.02 0.16 119.26 121.09 3gkv h ALA 116 Ca 0.24 -0.08 -0.00 0.00 0.00 0.00 0.00 54.91 55.07 3gkv h ALA 116 Cb 0.06 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.53 3gkv h ALA 116 CO -0.12 0.55 -0.02 -0.22 0.00 0.00 0.00 179.25 179.44 3gkv h LYS 117 N 1.08 -0.06 0.00 0.00 3.64 -0.68 -3.33 116.57 117.22 3gkv h LYS 117 Ca 0.29 0.00 -0.07 0.00 -1.27 0.00 0.00 60.65 59.59 3gkv h LYS 117 Cb -0.07 0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.75 3gkv h LYS 117 CO -0.06 0.51 -0.36 0.52 -2.27 0.00 0.00 179.45 177.80 3gkv h MET 118 N -0.70 0.00 0.00 1.90 2.86 -0.75 -3.48 114.93 114.76 3gkv h MET 118 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 3gkv h MET 118 Cb 0.60 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.26 3gkv h MET 118 CO 0.01 0.36 0.00 0.41 1.06 0.00 0.00 176.91 178.75 3gkv n GLY 119 N 0.20 3.59 0.16 8.32 0.00 0.55 -1.61 105.19 116.40 3gkv n GLY 119 Ca -0.00 -0.06 0.13 0.00 0.00 0.00 0.00 46.02 46.09 3gkv n GLY 119 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 3gkv h HIS 120 N 0.00 0.00 0.00 1.61 3.86 -1.93 -1.29 115.15 117.40 3gkv h HIS 120 Ca 0.00 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.21 3gkv h HIS 120 Cb 0.00 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.47 3gkv h HIS 120 CO 0.00 0.00 0.00 0.00 0.86 0.00 0.00 177.93 178.79 3gkv n ALA 121 N -1.82 1.96 -1.97 2.45 0.00 -0.64 -3.96 120.51 116.53 3gkv n ALA 121 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 53.03 3gkv n ALA 121 Cb 0.19 -1.40 0.00 0.00 0.00 0.00 0.00 19.45 18.24 3gkv n ALA 121 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 3gkv n PHE 122 N -2.01 3.22 -0.95 0.00 7.35 -0.49 -4.90 117.46 119.68 3gkv n PHE 122 Ca 0.04 -2.90 -0.29 0.00 -0.76 0.00 0.00 57.45 53.55 3gkv n PHE 122 Cb 0.30 -2.29 0.20 0.00 0.35 0.00 0.00 39.48 38.05 3gkv n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3gkv s THR 123 N 1.89 2.06 0.20 -2.13 -4.23 -1.25 -4.66 115.64 107.51 3gkv s THR 123 Ca 0.45 0.02 -0.11 0.00 -1.18 0.00 0.00 61.69 60.87 3gkv s THR 123 Cb 0.12 -2.36 0.13 0.00 1.34 0.00 0.00 72.50 71.73 3gkv s THR 123 CO -0.05 -0.02 1.83 0.00 -0.54 0.00 0.00 174.62 175.84 3gkv h ALA 124 N -2.15 0.86 -0.47 3.99 0.00 -1.94 0.19 119.26 119.73 3gkv h ALA 124 Ca -0.57 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.27 3gkv h ALA 124 Cb 1.33 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 18.91 3gkv h ALA 124 CO 0.55 0.14 0.07 1.49 0.00 0.00 0.00 179.25 181.50 3gkv h GLU 125 N 0.78 0.73 -0.21 0.00 4.81 -1.99 0.88 114.58 119.59 3gkv h GLU 125 Ca 0.27 -0.16 -0.04 0.00 -0.13 0.00 0.00 59.36 59.30 3gkv h GLU 125 Cb 0.05 -0.10 -0.01 0.00 0.63 0.00 0.00 28.75 29.31 3gkv h GLU 125 CO -0.12 0.70 -0.03 1.15 -0.73 0.00 0.00 179.01 179.98 3gkv h THR 126 N 0.70 1.28 -0.74 0.32 2.02 -1.63 -2.33 112.91 112.53 3gkv h THR 126 Ca 0.15 -0.99 0.01 0.00 0.77 0.00 0.00 66.41 66.35 3gkv h THR 126 Cb 0.33 1.51 -0.04 0.00 -1.74 0.00 0.00 68.15 68.22 3gkv h THR 126 CO 0.01 0.30 0.49 -0.61 0.37 0.00 0.00 175.52 176.08 3gkv h GLN 127 N 0.12 0.98 -0.34 6.66 4.15 -0.34 -1.14 115.11 125.21 3gkv h GLN 127 Ca 0.05 -0.06 -0.00 0.00 0.77 0.00 0.00 58.65 59.41 3gkv h GLN 127 Cb 0.47 -0.22 -0.02 0.00 0.21 0.00 0.00 27.48 27.92 3gkv h GLN 127 CO 0.02 0.65 0.19 0.78 -1.93 0.00 0.00 178.83 178.54 3gkv h GLY 128 N 1.01 0.50 1.01 2.39 0.00 -0.73 -0.12 103.07 107.12 3gkv h GLY 128 Ca 0.27 -0.22 -0.09 0.00 0.00 0.00 0.00 47.33 47.30 3gkv h GLY 128 CO -0.06 0.21 -0.07 0.00 0.00 0.00 0.00 176.54 176.62 3gkv h ALA 129 N 1.07 0.62 -0.14 3.60 0.00 -1.21 -1.30 119.26 121.90 3gkv h ALA 129 Ca 0.12 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 3gkv h ALA 129 Cb 0.03 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 17.66 3gkv h ALA 129 CO -0.02 0.48 0.03 0.35 0.00 0.00 0.00 179.25 180.09 3gkv h PHE 130 N 0.69 0.24 -0.34 0.00 3.04 -1.08 -1.08 116.94 118.40 3gkv h PHE 130 Ca 0.12 -0.03 -0.07 0.00 3.98 0.00 0.00 57.97 61.97 3gkv h PHE 130 Cb 0.60 -0.07 -0.02 0.00 2.56 0.00 0.00 35.95 39.03 3gkv h PHE 130 CO 0.05 0.39 -0.07 1.96 -2.02 0.00 0.00 178.31 178.61 3gkv h GLN 131 N 0.02 0.56 -0.41 1.11 4.20 -1.02 -0.71 115.11 118.86 3gkv h GLN 131 Ca 0.04 -0.15 -0.03 0.00 0.06 0.00 0.00 58.65 58.57 3gkv h GLN 131 Cb 0.27 -0.07 -0.02 0.00 0.30 0.00 0.00 27.48 27.97 3gkv h GLN 131 CO 0.00 0.64 0.14 -0.22 -0.67 0.00 0.00 178.83 178.72 3gkv h LYS 132 N 0.53 0.63 -0.11 1.46 3.64 -0.94 0.71 116.57 122.49 3gkv h LYS 132 Ca 0.10 -0.13 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 3gkv h LYS 132 Cb 0.45 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 32.17 3gkv h LYS 132 CO 0.02 0.62 0.07 0.35 -2.27 0.00 0.00 179.45 178.24 3gkv h PHE 133 N 0.52 0.14 -0.60 1.91 3.57 -0.90 -1.69 116.94 119.89 3gkv h PHE 133 Ca 0.13 0.00 -0.02 0.00 3.53 0.00 0.00 57.97 61.62 3gkv h PHE 133 Cb 0.24 -0.05 -0.03 0.00 2.79 0.00 0.00 35.95 38.91 3gkv h PHE 133 CO 0.01 0.10 0.29 -0.07 -2.23 0.00 0.00 178.31 176.42 3gkv h LEU 134 N 0.13 0.75 -0.82 0.59 3.38 -1.00 -1.96 115.31 116.38 3gkv h LEU 134 Ca 0.04 -0.07 0.00 0.00 0.09 0.00 0.00 57.88 57.94 3gkv h LEU 134 Cb 0.00 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.52 3gkv h LEU 134 CO -0.01 0.64 0.53 0.00 0.09 0.00 0.00 178.44 179.69 3gkv h ALA 135 N 1.48 1.04 -0.53 1.53 0.00 -0.37 0.21 119.26 122.63 3gkv h ALA 135 Ca 0.21 -0.07 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 3gkv h ALA 135 Cb 0.08 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.52 3gkv h ALA 135 CO -0.03 0.47 0.04 0.28 0.00 0.00 0.00 179.25 180.01 3gkv h VAL 136 N 1.12 1.26 -0.46 0.00 2.07 -0.79 -0.69 116.25 118.75 3gkv h VAL 136 Ca 0.30 -1.04 -0.08 0.00 0.82 0.00 0.00 66.70 66.70 3gkv h VAL 136 Cb -0.10 0.89 -0.02 0.00 -1.52 0.00 0.00 31.29 30.55 3gkv h VAL 136 CO -0.06 0.37 -0.03 0.58 0.02 0.00 0.00 177.57 178.45 3gkv h VAL 137 N 0.78 1.27 -0.82 2.57 2.07 -0.76 -2.40 116.25 118.97 3gkv h VAL 137 Ca 0.15 -1.11 -0.02 0.00 0.82 0.00 0.00 66.70 66.54 3gkv h VAL 137 Cb 0.48 1.07 -0.04 0.00 -1.52 0.00 0.00 31.29 31.27 3gkv h VAL 137 CO 0.02 0.38 0.42 0.58 0.02 0.00 0.00 177.57 178.99 3gkv h VAL 138 N 0.67 1.25 -0.47 2.57 2.07 -0.45 0.34 116.25 122.23 3gkv h VAL 138 Ca 0.13 -0.66 -0.02 0.00 0.82 0.00 0.00 66.70 66.97 3gkv h VAL 138 Cb 0.55 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.47 3gkv h VAL 138 CO 0.03 0.29 0.24 -1.28 0.02 0.00 0.00 177.57 176.87 3gkv h SER 139 N 1.16 0.61 -0.34 0.57 0.87 -0.95 0.17 113.55 115.64 3gkv h SER 139 Ca 0.29 -0.12 -0.05 0.00 -1.23 0.00 0.00 61.79 60.68 3gkv h SER 139 Cb 0.08 -0.16 -0.01 0.00 -0.44 0.00 0.00 62.40 61.87 3gkv h SER 139 CO -0.04 0.56 0.04 0.00 -0.53 0.00 0.00 176.83 176.85 3gkv h ALA 140 N 1.08 0.45 -0.34 6.23 0.00 -0.91 -1.24 119.26 124.54 3gkv h ALA 140 Ca 0.16 -0.22 -0.04 0.00 0.00 0.00 0.00 54.91 54.82 3gkv h ALA 140 Cb 0.10 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 3gkv h ALA 140 CO -0.02 0.18 0.05 -0.07 0.00 0.00 0.00 179.25 179.39 3gkv h LEU 141 N 0.40 0.54 0.00 0.00 3.38 -0.80 -2.91 115.31 115.92 3gkv h LEU 141 Ca 0.10 -0.26 0.00 0.00 0.09 0.00 0.00 57.88 57.81 3gkv h LEU 141 Cb 0.39 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.99 3gkv h LEU 141 CO 0.01 0.66 0.00 0.61 0.09 0.00 0.00 178.44 179.81 3gkv n GLY 142 N -0.48 -1.08 3.65 0.83 0.00 0.03 -4.65 105.19 103.50 3gkv n GLY 142 Ca -0.02 -0.18 -0.22 0.00 0.00 0.00 0.00 46.02 45.61 3gkv n GLY 142 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3gkv n LYS 143 N -1.09 -5.83 -2.21 1.61 5.02 -0.55 -4.87 118.16 110.24 3gkv n LYS 143 Ca 0.21 0.70 -0.38 0.00 -2.02 0.00 0.00 58.31 56.82 3gkv n LYS 143 Cb 0.15 -5.49 -0.01 0.00 -0.02 0.00 0.00 35.03 29.66 3gkv n LYS 143 CO 0.00 0.00 0.00 -0.65 -0.52 0.00 0.00 177.40 176.23 3gkv s GLN 144 N -5.95 3.90 -0.04 1.97 -0.21 -0.70 -4.97 119.66 113.66 3gkv s GLN 144 Ca 0.17 1.90 -0.30 0.00 0.02 0.00 0.00 55.36 57.15 3gkv s GLN 144 Cb -0.08 -2.59 -0.03 0.00 1.00 0.00 0.00 33.01 31.31 3gkv s GLN 144 CO 0.78 -0.47 1.16 0.71 -2.12 0.00 0.00 175.29 175.36 3gkv s TYR 145 N -1.42 3.29 0.00 0.91 4.12 -1.26 -4.96 117.35 118.03 3gkv s TYR 145 Ca 0.60 1.30 0.00 0.00 0.02 0.00 0.00 57.07 58.99 3gkv s TYR 145 Cb -0.32 -3.37 0.00 0.00 -1.52 0.00 0.00 41.96 36.75 3gkv s TYR 145 CO 0.40 -1.10 0.00 0.72 0.02 0.00 0.00 175.55 175.59