#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3nfe s GLU 2 N 0.00 4.67 -0.07 7.34 8.01 -1.26 -4.87 118.70 132.52 3nfe s GLU 2 Ca 0.00 1.53 0.05 0.00 0.01 0.00 0.00 54.97 56.56 3nfe s GLU 2 Cb 0.00 -3.35 -0.00 0.00 -4.31 0.00 0.00 34.13 26.47 3nfe s GLU 2 CO 0.00 0.18 -0.22 -1.58 0.01 0.00 0.00 175.26 173.65 3nfe s TRP 3 N -0.08 2.26 0.43 1.61 0.52 -1.26 -5.12 118.94 117.30 3nfe s TRP 3 Ca 0.48 -0.78 -0.18 0.00 0.02 0.00 0.00 56.10 55.63 3nfe s TRP 3 Cb -0.25 -1.51 -0.10 0.00 -1.15 0.00 0.00 33.47 30.46 3nfe s TRP 3 CO 0.31 -0.28 0.91 0.95 0.02 0.00 0.00 176.95 178.86 3nfe s THR 4 N 0.12 4.50 0.40 2.01 -4.23 -1.26 -4.92 115.64 112.26 3nfe s THR 4 Ca -0.10 1.28 0.11 0.00 -1.18 0.00 0.00 61.69 61.80 3nfe s THR 4 Cb -0.15 -3.64 0.32 0.00 1.34 0.00 0.00 72.50 70.37 3nfe s THR 4 CO 0.05 -0.40 1.95 0.44 -0.54 0.00 0.00 174.62 176.12 3nfe h ASP 5 N 1.68 0.50 -0.82 3.99 3.32 -2.00 -0.23 116.42 122.87 3nfe h ASP 5 Ca -0.48 0.01 -0.04 0.00 0.02 0.00 0.00 57.03 56.54 3nfe h ASP 5 Cb 1.18 -0.09 -0.04 0.00 0.22 0.00 0.00 39.33 40.60 3nfe h ASP 5 CO 0.62 0.30 0.37 0.50 -1.72 0.00 0.00 179.24 179.30 3nfe h LYS 6 N 0.55 1.21 -0.27 3.56 3.64 -1.98 0.63 116.57 123.91 3nfe h LYS 6 Ca 0.33 -0.20 -0.02 0.00 -1.27 0.00 0.00 60.65 59.49 3nfe h LYS 6 Cb 0.53 -0.21 -0.01 0.00 -0.41 0.00 0.00 32.23 32.13 3nfe h LYS 6 CO -0.11 0.95 0.10 0.93 -2.27 0.00 0.00 179.45 179.05 3nfe h GLU 7 N 1.19 0.41 -0.52 1.90 5.08 -1.45 0.73 114.58 121.92 3nfe h GLU 7 Ca 0.28 -0.08 0.07 0.00 -1.00 0.00 0.00 59.36 58.63 3nfe h GLU 7 Cb 0.16 -0.06 -0.06 0.00 0.50 0.00 0.00 28.75 29.29 3nfe h GLU 7 CO -0.03 0.45 0.19 0.00 -1.00 0.00 0.00 179.01 178.62 3nfe h ARG 8 N 0.28 0.36 -0.13 2.33 3.08 -1.07 0.12 114.38 119.35 3nfe h ARG 8 Ca 0.09 -0.02 -0.11 0.00 0.07 0.00 0.00 59.98 60.01 3nfe h ARG 8 Cb 0.20 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 30.16 3nfe h ARG 8 CO -0.01 0.24 -0.39 0.77 -1.07 0.00 0.00 179.97 179.52 3nfe h SER 9 N 0.37 0.29 -0.03 7.04 0.02 -0.40 0.39 113.55 121.23 3nfe h SER 9 Ca 0.25 -0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 61.07 3nfe h SER 9 Cb 0.28 -0.08 -0.00 0.00 0.14 0.00 0.00 62.40 62.73 3nfe h SER 9 CO -0.26 0.66 -0.03 0.40 -1.14 0.00 0.00 176.83 176.47 3nfe h ILE 10 N 0.24 1.39 -0.58 3.27 2.04 0.16 -1.08 117.51 122.95 3nfe h ILE 10 Ca 0.02 -1.18 0.08 0.00 1.00 0.00 0.00 64.86 64.78 3nfe h ILE 10 Cb 0.79 2.13 -0.06 0.00 -0.74 0.00 0.00 36.82 38.94 3nfe h ILE 10 CO 0.06 0.31 0.23 0.40 0.00 0.00 0.00 178.15 179.16 3nfe h ILE 11 N -0.41 0.82 -0.21 -0.67 1.08 -0.77 -1.45 117.51 115.90 3nfe h ILE 11 Ca 0.00 -0.15 0.03 0.00 -0.39 0.00 0.00 64.86 64.36 3nfe h ILE 11 Cb 0.52 0.35 -0.03 0.00 -3.07 0.00 0.00 36.82 34.60 3nfe h ILE 11 CO 0.01 0.08 0.02 -1.28 -0.69 0.00 0.00 178.15 176.28 3nfe h SER 12 N 0.43 -0.04 0.22 1.72 0.87 -0.86 -0.78 113.55 115.11 3nfe h SER 12 Ca 0.28 0.04 0.01 0.00 -1.23 0.00 0.00 61.79 60.89 3nfe h SER 12 Cb 0.30 0.06 -0.03 0.00 -0.44 0.00 0.00 62.40 62.30 3nfe h SER 12 CO -0.26 0.01 -0.30 -0.78 -0.53 0.00 0.00 176.83 174.97 3nfe h ASP 13 N 0.09 -0.84 -0.32 6.23 1.82 -0.77 -0.98 116.42 121.66 3nfe h ASP 13 Ca 0.10 0.08 0.04 0.00 -0.39 0.00 0.00 57.03 56.86 3nfe h ASP 13 Cb 0.11 0.30 -0.04 0.00 0.68 0.00 0.00 39.33 40.38 3nfe h ASP 13 CO -0.15 -0.41 0.09 0.40 -1.61 0.00 0.00 179.24 177.56 3nfe h ILE 14 N -0.58 0.89 -0.42 2.25 2.04 -1.15 -1.55 117.51 118.97 3nfe h ILE 14 Ca 0.01 -0.08 -0.06 0.00 1.00 0.00 0.00 64.86 65.73 3nfe h ILE 14 Cb 0.57 0.65 -0.02 0.00 -0.74 0.00 0.00 36.82 37.27 3nfe h ILE 14 CO -0.11 0.04 0.01 -0.26 0.00 0.00 0.00 178.15 177.83 3nfe h PHE 15 N 0.22 0.71 0.00 1.37 0.04 -1.06 -2.17 116.94 116.05 3nfe h PHE 15 Ca 0.15 -0.08 -0.06 0.00 2.80 0.00 0.00 57.97 60.77 3nfe h PHE 15 Cb 0.13 -0.20 -0.01 0.00 2.20 0.00 0.00 35.95 38.08 3nfe h PHE 15 CO -0.15 0.67 -0.28 0.66 -0.60 0.00 0.00 178.31 178.60 3nfe h SER 16 N 0.64 0.00 -0.36 2.17 4.64 -0.36 -3.00 113.55 117.29 3nfe h SER 16 Ca 0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 3nfe h SER 16 Cb 0.39 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.48 3nfe h SER 16 CO 0.01 0.28 0.00 1.41 -0.87 0.00 0.00 176.83 177.66 3nfe n HIS 17 N -3.90 0.47 -2.17 4.77 8.25 -0.66 -4.99 115.22 116.99 3nfe n HIS 17 Ca -0.02 -0.36 -0.42 0.00 -0.26 0.00 0.00 57.72 56.66 3nfe n HIS 17 Cb 0.36 -0.01 -0.03 0.00 1.12 0.00 0.00 29.99 31.43 3nfe n HIS 17 CO 0.00 0.00 0.00 1.41 0.64 0.00 0.00 176.34 178.39 3nfe s MET 18 N -1.08 4.28 -0.96 -0.41 0.00 -0.85 -4.96 119.30 115.32 3nfe s MET 18 Ca 0.29 2.04 -0.16 0.00 0.00 0.00 0.00 55.69 57.85 3nfe s MET 18 Cb 0.16 -3.51 0.17 0.00 0.00 0.00 0.00 34.83 31.64 3nfe s MET 18 CO 0.21 -0.57 1.09 0.34 0.00 0.00 0.00 175.02 176.09 3nfe s ASP 19 N 1.79 6.77 0.44 1.11 2.15 -1.26 -4.88 116.67 122.78 3nfe s ASP 19 Ca 0.65 -2.42 0.11 0.00 0.43 0.00 0.00 52.55 51.32 3nfe s ASP 19 Cb -0.34 -2.34 0.99 0.00 -0.30 0.00 0.00 42.92 40.93 3nfe s ASP 19 CO 0.28 -0.86 2.04 1.88 -0.17 0.00 0.00 175.17 178.35 3nfe h TYR 20 N 8.22 0.40 0.00 -5.34 -1.99 -1.98 0.85 116.97 117.14 3nfe h TYR 20 Ca 0.17 0.01 -0.07 0.00 2.00 0.00 0.00 58.73 60.84 3nfe h TYR 20 Cb 1.00 -0.13 -0.01 0.00 2.00 0.00 0.00 36.73 39.58 3nfe h TYR 20 CO 1.10 0.23 -0.34 -0.44 -0.00 0.00 0.00 178.16 178.72 3nfe h ASP 21 N 0.42 0.00 0.10 3.88 3.32 -1.96 -2.02 116.42 120.16 3nfe h ASP 21 Ca 0.17 0.00 -0.37 0.00 0.02 0.00 0.00 57.03 56.85 3nfe h ASP 21 Cb 0.17 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 39.69 3nfe h ASP 21 CO -0.04 0.34 -2.14 -0.67 -1.72 0.00 0.00 179.24 175.01 3nfe n ASP 22 N -3.50 2.03 0.01 6.45 2.03 -0.65 -4.36 116.55 118.56 3nfe n ASP 22 Ca -0.00 0.11 -0.18 0.00 0.52 0.00 0.00 54.79 55.24 3nfe n ASP 22 Cb 0.49 -0.69 -0.12 0.00 -0.72 0.00 0.00 41.12 40.08 3nfe n ASP 22 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 3nfe h ILE 23 N 0.05 1.49 0.40 5.18 1.08 -0.92 -3.26 117.51 121.53 3nfe h ILE 23 Ca -0.47 -2.20 -0.01 0.00 -0.39 0.00 0.00 64.86 61.79 3nfe h ILE 23 Cb 2.00 2.84 -0.03 0.00 -3.07 0.00 0.00 36.82 38.56 3nfe h ILE 23 CO 0.04 0.63 -0.47 1.23 -0.69 0.00 0.00 178.15 178.88 3nfe h GLY 24 N -0.29 -1.22 0.14 5.37 0.00 -1.57 0.36 103.07 105.85 3nfe h GLY 24 Ca -0.08 0.59 0.04 0.00 0.00 0.00 0.00 47.33 47.87 3nfe h GLY 24 CO 0.11 -0.35 -0.39 -2.55 0.00 0.00 0.00 176.54 173.36 3nfe h PRO 25 N -0.89 -0.50 -0.59 4.80 0.11 -1.74 -1.35 132.00 131.85 3nfe h PRO 25 Ca -0.05 0.03 0.08 0.00 0.11 0.00 0.00 66.00 66.17 3nfe h PRO 25 Cb 0.79 0.11 -0.06 0.00 0.11 0.00 0.00 31.00 31.95 3nfe h PRO 25 CO -0.10 -0.33 0.25 0.87 -0.21 0.00 0.00 178.00 178.48 3nfe h LYS 26 N -0.52 0.44 -0.29 1.05 1.57 -1.57 0.35 116.57 117.61 3nfe h LYS 26 Ca 0.06 -0.03 -0.08 0.00 -1.87 0.00 0.00 60.65 58.73 3nfe h LYS 26 Cb 0.62 -0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.82 3nfe h LYS 26 CO -0.34 0.29 -0.18 0.00 -0.57 0.00 0.00 179.45 178.66 3nfe h ALA 27 N 1.37 1.16 0.01 3.86 0.00 0.05 -0.72 119.26 125.00 3nfe h ALA 27 Ca 0.28 -0.31 -0.14 0.00 0.00 0.00 0.00 54.91 54.75 3nfe h ALA 27 Cb 0.30 -0.13 0.01 0.00 0.00 0.00 0.00 17.79 17.97 3nfe h ALA 27 CO -0.26 0.53 -0.56 1.25 0.00 0.00 0.00 179.25 180.22 3nfe h LEU 28 N 0.47 0.46 -0.96 0.00 5.85 -0.65 -2.67 115.31 117.81 3nfe h LEU 28 Ca 0.08 -0.79 0.05 0.00 0.84 0.00 0.00 57.88 58.06 3nfe h LEU 28 Cb 0.58 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.40 3nfe h LEU 28 CO 0.04 1.19 0.62 0.28 -0.34 0.00 0.00 178.44 180.24 3nfe h SER 29 N -0.21 1.02 -0.27 1.25 0.02 -0.31 -1.79 113.55 113.26 3nfe h SER 29 Ca -0.07 -0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.87 3nfe h SER 29 Cb 1.29 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 63.60 3nfe h SER 29 CO 0.11 0.69 0.14 -0.09 -1.14 0.00 0.00 176.83 176.53 3nfe h ARG 30 N 1.18 0.38 -0.77 3.45 2.43 -1.13 -2.62 114.38 117.30 3nfe h ARG 30 Ca 0.39 -0.05 -0.03 0.00 -0.81 0.00 0.00 59.98 59.49 3nfe h ARG 30 Cb 0.06 -0.07 -0.04 0.00 -0.42 0.00 0.00 29.97 29.50 3nfe h ARG 30 CO -0.14 0.36 0.37 0.00 -1.51 0.00 0.00 179.97 179.04 3nfe h LEU 32 N 1.09 0.00 0.00 0.00 3.38 -0.99 0.32 115.31 119.11 3nfe h LEU 32 Ca 0.26 0.00 -0.19 0.00 0.09 0.00 0.00 57.88 58.04 3nfe h LEU 32 Cb 0.11 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.82 3nfe h LEU 32 CO -0.03 0.15 -1.92 1.33 0.09 0.00 0.00 178.44 178.06 3nfe n VAL 33 N -3.30 0.93 0.06 1.22 0.24 -0.97 -3.60 118.33 112.91 3nfe n VAL 33 Ca 0.00 -0.70 -0.00 0.00 -2.04 0.00 0.00 64.34 61.60 3nfe n VAL 33 Cb 0.39 -0.43 -0.06 0.00 -1.47 0.00 0.00 33.84 32.27 3nfe n VAL 33 CO 0.00 0.00 0.00 0.58 -2.14 0.00 0.00 176.83 175.27 3nfe h VAL 34 N 0.00 0.67 -2.04 3.34 2.07 -0.61 -3.37 116.25 116.30 3nfe h VAL 34 Ca -0.26 -2.16 -0.57 0.00 0.82 0.00 0.00 66.70 64.54 3nfe h VAL 34 Cb 1.66 2.19 -0.40 0.00 -1.52 0.00 0.00 31.29 33.22 3nfe h VAL 34 CO 0.03 0.38 -1.00 -1.22 0.02 0.00 0.00 177.57 175.78 3nfe n TYR 35 N -3.00 0.54 0.32 1.57 4.01 0.11 -4.99 117.16 115.71 3nfe n TYR 35 Ca -0.07 -3.70 0.16 0.00 -0.16 0.00 0.00 57.90 54.14 3nfe n TYR 35 Cb 0.83 -0.40 0.85 0.00 -0.31 0.00 0.00 39.34 40.32 3nfe n TYR 35 CO 0.00 0.00 0.00 -1.00 -0.46 0.00 0.00 176.86 175.40 3nfe h PRO 36 N 3.99 0.00 0.00 -0.72 0.13 -1.71 0.17 132.00 133.87 3nfe h PRO 36 Ca 0.10 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.23 3nfe h PRO 36 Cb 0.83 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.96 3nfe h PRO 36 CO 0.54 0.00 0.00 0.11 -0.23 0.00 0.00 178.00 178.42 3nfe h TRP 37 N 0.00 0.00 0.00 1.56 0.09 -1.91 -1.03 115.95 114.67 3nfe h TRP 37 Ca 0.01 0.00 0.00 0.00 0.09 0.00 0.00 58.89 58.99 3nfe h TRP 37 Cb 0.63 0.00 0.00 0.00 0.08 0.00 0.00 29.16 29.87 3nfe h TRP 37 CO 0.00 0.00 0.00 1.79 0.09 0.00 0.00 178.44 180.32 3nfe h THR 38 N 0.00 0.00 -0.05 0.12 1.35 -0.97 -2.15 112.91 111.22 3nfe h THR 38 Ca 0.00 -0.37 0.01 0.00 -0.55 0.00 0.00 66.41 65.51 3nfe h THR 38 Cb 0.33 1.31 -0.00 0.00 -1.73 0.00 0.00 68.15 68.05 3nfe h THR 38 CO 0.00 0.00 0.12 1.56 -0.25 0.00 0.00 175.52 176.95 3nfe h GLN 39 N 0.00 0.00 -0.85 4.72 4.20 -1.38 -3.04 115.11 118.76 3nfe h GLN 39 Ca 0.00 0.00 0.19 0.00 0.06 0.00 0.00 58.65 58.90 3nfe h GLN 39 Cb 0.39 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 28.11 3nfe h GLN 39 CO 0.00 0.00 0.57 -0.09 -0.67 0.00 0.00 178.83 178.64 3nfe h ARG 40 N 0.00 0.36 -0.16 1.46 2.43 -1.59 -1.75 114.38 115.13 3nfe h ARG 40 Ca 0.02 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 3nfe h ARG 40 Cb 0.27 -0.08 0.00 0.00 -0.42 0.00 0.00 29.97 29.74 3nfe h ARG 40 CO -0.00 0.24 0.00 0.66 -1.51 0.00 0.00 179.97 179.36 3nfe n TYR 41 N -4.48 0.20 -2.90 2.20 4.02 -1.15 -4.38 117.16 110.66 3nfe n TYR 41 Ca 0.18 -0.10 -0.23 0.00 -0.01 0.00 0.00 57.90 57.74 3nfe n TYR 41 Cb 0.67 0.00 -0.02 0.00 -0.02 0.00 0.00 39.34 39.96 3nfe n TYR 41 CO 0.00 0.00 0.00 1.19 -1.01 0.00 0.00 176.86 177.04 3nfe n PHE 42 N 0.46 2.70 0.34 -0.72 3.72 -0.66 -4.92 117.46 118.39 3nfe n PHE 42 Ca 0.17 -3.70 -0.17 0.00 -0.05 0.00 0.00 57.45 53.70 3nfe n PHE 42 Cb 0.37 -0.39 -0.09 0.00 -0.94 0.00 0.00 39.48 38.43 3nfe n PHE 42 CO 0.00 0.00 0.00 0.77 -0.05 0.00 0.00 176.76 177.48 3nfe h SER 43 N 2.92 -1.16 -0.16 4.37 0.02 -1.76 -3.22 113.55 114.56 3nfe h SER 43 Ca 0.13 0.08 0.05 0.00 -0.84 0.00 0.00 61.79 61.20 3nfe h SER 43 Cb 0.75 0.36 -0.01 0.00 0.14 0.00 0.00 62.40 63.64 3nfe h SER 43 CO 0.71 -0.65 0.22 1.23 -1.14 0.00 0.00 176.83 177.21 3nfe h GLY 44 N -1.02 0.00 1.32 -3.77 0.00 -1.97 -3.23 103.07 94.39 3nfe h GLY 44 Ca -0.08 0.00 0.05 0.00 0.00 0.00 0.00 47.33 47.30 3nfe h GLY 44 CO 0.04 0.00 0.29 0.74 0.00 0.00 0.00 176.54 177.61 3nfe h PHE 45 N 0.00 0.00 0.00 5.60 -1.00 -1.97 -3.48 116.94 116.09 3nfe h PHE 45 Ca 0.07 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.85 3nfe h PHE 45 Cb 0.52 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.08 3nfe h PHE 45 CO 0.00 0.00 0.00 0.41 -1.61 0.00 0.00 178.31 177.11 3nfe n GLY 46 N -1.35 0.36 3.62 -1.45 0.00 -1.22 -4.65 105.19 100.49 3nfe n GLY 46 Ca 0.02 -1.35 -0.43 0.00 0.00 0.00 0.00 46.02 44.26 3nfe n GLY 46 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3nfe s ASN 47 N -4.00 6.55 -0.03 1.61 3.04 -1.26 -4.79 114.94 116.06 3nfe s ASN 47 Ca 0.00 0.96 0.04 0.00 0.04 0.00 0.00 52.86 53.90 3nfe s ASN 47 Cb 0.00 -2.54 0.06 0.00 -1.54 0.00 0.00 41.25 37.23 3nfe s ASN 47 CO 0.00 -1.23 0.89 0.18 -3.04 0.00 0.00 177.10 173.90 3nfe n LEU 48 N 8.07 0.88 -0.13 3.21 4.77 -1.26 -3.78 117.00 128.76 3nfe n LEU 48 Ca 0.15 -1.34 -0.13 0.00 -0.03 0.00 0.00 56.01 54.66 3nfe n LEU 48 Cb 0.47 -0.09 -0.02 0.00 -2.33 0.00 0.00 43.42 41.46 3nfe n LEU 48 CO 0.67 0.32 0.59 1.88 -1.33 0.00 0.00 177.39 179.52 3nfe h TYR 49 N 0.00 1.12 -3.86 -1.77 0.99 -1.94 -3.45 116.97 108.05 3nfe h TYR 49 Ca 0.00 -0.31 -0.30 0.00 2.00 0.00 0.00 58.73 60.12 3nfe h TYR 49 Cb 1.02 -0.24 -0.08 0.00 1.00 0.00 0.00 36.73 38.43 3nfe h TYR 49 CO 0.03 1.14 -0.26 0.27 -0.00 0.00 0.00 178.16 179.34 3nfe n ASN 50 N -4.10 -0.68 -0.17 3.88 6.94 -1.26 -5.05 115.26 114.83 3nfe n ASN 50 Ca -0.02 -2.52 -0.08 0.00 -0.02 0.00 0.00 54.58 51.95 3nfe n ASN 50 Cb 0.51 1.43 0.01 0.00 -2.36 0.00 0.00 39.78 39.38 3nfe n ASN 50 CO 0.00 0.00 0.00 0.00 -1.03 0.00 0.00 177.26 176.23 3nfe h ALA 51 N 1.81 0.63 0.40 -2.53 0.00 -1.98 -2.14 119.26 115.46 3nfe h ALA 51 Ca -0.18 -0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.64 3nfe h ALA 51 Cb 0.87 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 18.44 3nfe h ALA 51 CO 0.25 0.14 -0.39 0.93 0.00 0.00 0.00 179.25 180.18 3nfe h GLU 52 N 0.65 -0.78 -0.29 0.00 3.07 -1.97 -0.48 114.58 114.79 3nfe h GLU 52 Ca 0.17 0.05 0.07 0.00 -0.50 0.00 0.00 59.36 59.15 3nfe h GLU 52 Cb 0.03 0.18 -0.07 0.00 -0.84 0.00 0.00 28.75 28.05 3nfe h GLU 52 CO -0.03 -0.52 -0.17 0.78 -1.40 0.00 0.00 179.01 177.67 3nfe h GLY 53 N -0.81 0.04 0.39 -3.84 0.00 -1.86 -1.74 103.07 95.25 3nfe h GLY 53 Ca -0.03 0.21 0.07 0.00 0.00 0.00 0.00 47.33 47.58 3nfe h GLY 53 CO -0.06 -0.17 0.04 -2.22 0.00 0.00 0.00 176.54 174.13 3nfe h ILE 54 N -0.14 0.72 0.00 2.60 2.04 -1.26 -2.42 117.51 119.07 3nfe h ILE 54 Ca 0.15 -0.06 0.00 0.00 1.00 0.00 0.00 64.86 65.96 3nfe h ILE 54 Cb 0.37 0.55 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 3nfe h ILE 54 CO -0.37 0.03 0.00 0.23 0.00 0.00 0.00 178.15 178.04 3nfe n MET 55 N -5.15 0.68 -0.10 2.37 2.81 -0.20 -1.83 117.12 115.70 3nfe n MET 55 Ca 0.03 0.02 0.07 0.00 -1.81 0.00 0.00 57.70 56.01 3nfe n MET 55 Cb 0.21 -1.50 0.09 0.00 -0.71 0.00 0.00 33.22 31.32 3nfe n MET 55 CO 0.00 0.00 0.00 -1.13 1.51 0.00 0.00 175.97 176.35 3nfe n SER 56 N -1.09 1.95 -4.61 7.83 3.41 -0.84 -5.02 113.62 115.25 3nfe n SER 56 Ca 0.17 -2.70 -0.41 0.00 -0.26 0.00 0.00 58.87 55.68 3nfe n SER 56 Cb 0.12 -0.31 -0.06 0.00 -0.26 0.00 0.00 64.21 63.70 3nfe n SER 56 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 3nfe s ASN 57 N -2.22 6.54 0.23 4.04 3.84 -0.76 -4.94 114.94 121.66 3nfe s ASN 57 Ca 0.21 0.57 -0.06 0.00 0.21 0.00 0.00 52.86 53.79 3nfe s ASN 57 Cb 0.19 -2.34 0.21 0.00 -0.55 0.00 0.00 41.25 38.76 3nfe s ASN 57 CO 0.02 -0.44 1.77 0.00 -2.79 0.00 0.00 177.10 175.66 3nfe h ALA 58 N 8.05 1.06 0.37 1.71 0.00 -1.91 -0.09 119.26 128.46 3nfe h ALA 58 Ca -0.27 -0.22 -0.02 0.00 0.00 0.00 0.00 54.91 54.41 3nfe h ALA 58 Cb 1.12 -0.28 0.00 0.00 0.00 0.00 0.00 17.79 18.64 3nfe h ALA 58 CO 0.79 0.64 -0.18 -0.91 0.00 0.00 0.00 179.25 179.59 3nfe h ASN 59 N 1.05 -0.42 -0.40 0.00 2.35 -1.92 0.90 115.58 117.13 3nfe h ASN 59 Ca 0.23 0.00 0.08 0.00 -0.55 0.00 0.00 56.30 56.06 3nfe h ASN 59 Cb 0.29 0.11 -0.08 0.00 0.05 0.00 0.00 38.32 38.69 3nfe h ASN 59 CO -0.01 -0.29 -0.10 0.58 -1.65 0.00 0.00 177.43 175.96 3nfe h VAL 60 N -0.52 0.60 -0.06 2.81 2.07 -1.85 -1.46 116.25 117.84 3nfe h VAL 60 Ca -0.05 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.50 3nfe h VAL 60 Cb 0.40 0.60 -0.04 0.00 -1.52 0.00 0.00 31.29 30.72 3nfe h VAL 60 CO 0.08 0.00 -0.18 0.00 0.02 0.00 0.00 177.57 177.50 3nfe h ALA 61 N 1.39 -0.17 -0.87 1.67 0.00 -0.61 -0.64 119.26 120.03 3nfe h ALA 61 Ca 0.19 0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.14 3nfe h ALA 61 Cb 0.29 0.33 -0.04 0.00 0.00 0.00 0.00 17.79 18.37 3nfe h ALA 61 CO -0.41 -0.65 0.58 0.00 0.00 0.00 0.00 179.25 178.76 3nfe h ALA 62 N 0.71 1.39 0.00 0.00 0.00 -0.25 -2.31 119.26 118.81 3nfe h ALA 62 Ca 0.07 -0.06 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 3nfe h ALA 62 Cb 0.36 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.79 3nfe h ALA 62 CO -0.21 0.56 -0.58 1.25 0.00 0.00 0.00 179.25 180.27 3nfe h HIS 63 N 1.17 0.00 -0.42 0.00 6.17 -0.87 -2.12 115.15 119.08 3nfe h HIS 63 Ca 0.32 0.00 -0.05 0.00 0.71 0.00 0.00 60.37 61.35 3nfe h HIS 63 Cb -0.11 0.00 -0.02 0.00 2.52 0.00 0.00 27.41 29.80 3nfe h HIS 63 CO -0.00 0.58 0.04 0.78 0.71 0.00 0.00 177.93 180.04 3nfe h GLY 64 N 2.13 0.71 1.07 5.26 0.00 -0.58 -1.01 103.07 110.65 3nfe h GLY 64 Ca -0.01 -0.42 -0.10 0.00 0.00 0.00 0.00 47.33 46.81 3nfe h GLY 64 CO 0.08 0.39 -0.01 -2.22 0.00 0.00 0.00 176.54 174.78 3nfe h ILE 65 N 0.63 1.27 -0.12 2.60 2.04 -1.05 -1.92 117.51 120.97 3nfe h ILE 65 Ca 0.14 -1.15 -0.02 0.00 1.00 0.00 0.00 64.86 64.82 3nfe h ILE 65 Cb 0.33 0.84 -0.00 0.00 -0.74 0.00 0.00 36.82 37.24 3nfe h ILE 65 CO 0.01 0.42 -0.00 0.50 0.00 0.00 0.00 178.15 179.07 3nfe h LYS 66 N 0.94 0.21 -0.72 2.37 3.64 -1.19 -2.96 116.57 118.85 3nfe h LYS 66 Ca 0.17 -0.07 0.09 0.00 -1.27 0.00 0.00 60.65 59.57 3nfe h LYS 66 Cb 0.56 -0.02 -0.07 0.00 -0.41 0.00 0.00 32.23 32.30 3nfe h LYS 66 CO 0.03 0.46 0.37 0.28 -2.27 0.00 0.00 179.45 178.32 3nfe h VAL 67 N -0.07 0.86 -0.11 2.00 2.07 -1.06 -1.11 116.25 118.82 3nfe h VAL 67 Ca 0.03 -0.22 -0.12 0.00 0.82 0.00 0.00 66.70 67.22 3nfe h VAL 67 Cb 0.37 0.18 -0.01 0.00 -1.52 0.00 0.00 31.29 30.30 3nfe h VAL 67 CO 0.01 0.11 -0.47 0.25 0.02 0.00 0.00 177.57 177.49 3nfe h LEU 68 N 0.63 0.29 -1.85 2.57 5.85 -1.36 -1.50 115.31 119.94 3nfe h LEU 68 Ca 0.35 -0.13 -0.01 0.00 0.84 0.00 0.00 57.88 58.93 3nfe h LEU 68 Cb 0.36 -0.08 -0.00 0.00 0.37 0.00 0.00 40.66 41.31 3nfe h LEU 68 CO -0.26 0.72 -0.03 0.45 -0.34 0.00 0.00 178.44 178.97 3nfe h HIS 69 N 0.22 0.00 -0.02 1.25 3.86 -1.11 -1.81 115.15 117.55 3nfe h HIS 69 Ca 0.01 0.00 0.01 0.00 -1.16 0.00 0.00 60.37 59.23 3nfe h HIS 69 Cb 0.91 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 29.38 3nfe h HIS 69 CO 0.02 0.03 0.03 0.78 0.86 0.00 0.00 177.93 179.65 3nfe h GLY 70 N 1.43 0.00 1.39 2.45 0.00 -0.14 -0.71 103.07 107.49 3nfe h GLY 70 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 3nfe h GLY 70 CO 0.00 0.00 -0.46 1.41 0.00 0.00 0.00 176.54 177.50 3nfe h LEU 71 N 0.00 0.00 -0.60 3.11 3.38 -1.40 -3.37 115.31 116.42 3nfe h LEU 71 Ca 0.01 -0.15 0.02 0.00 0.09 0.00 0.00 57.88 57.85 3nfe h LEU 71 Cb 0.06 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.78 3nfe h LEU 71 CO -0.00 0.07 0.38 0.44 0.09 0.00 0.00 178.44 179.42 3nfe h ASP 72 N 0.00 0.63 -0.78 -0.43 3.32 -1.25 -0.84 116.42 117.07 3nfe h ASP 72 Ca 0.00 -0.00 0.06 0.00 0.02 0.00 0.00 57.03 57.10 3nfe h ASP 72 Cb 0.76 -0.14 -0.06 0.00 0.22 0.00 0.00 39.33 40.11 3nfe h ASP 72 CO 0.00 0.45 0.47 0.08 -1.72 0.00 0.00 179.24 178.51 3nfe h ARG 73 N 0.76 0.84 0.57 3.56 0.11 -1.73 -2.64 114.38 115.85 3nfe h ARG 73 Ca 0.24 -0.05 -0.02 0.00 0.10 0.00 0.00 59.98 60.24 3nfe h ARG 73 Cb -0.02 -0.19 -0.01 0.00 1.11 0.00 0.00 29.97 30.87 3nfe h ARG 73 CO -0.08 0.55 -0.41 0.78 0.10 0.00 0.00 179.97 180.90 3nfe h GLY 74 N 0.86 -1.17 2.00 0.08 0.00 -1.41 -2.87 103.07 100.56 3nfe h GLY 74 Ca 0.34 0.50 0.00 0.00 0.00 0.00 0.00 47.33 48.17 3nfe h GLY 74 CO -0.17 -0.38 0.00 0.00 0.00 0.00 0.00 176.54 175.99 3nfe h MET 75 N -0.94 0.00 -0.07 4.80 -0.00 -1.36 -1.96 114.93 115.40 3nfe h MET 75 Ca -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.62 3nfe h MET 75 Cb 0.78 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.38 3nfe h MET 75 CO 0.04 0.00 0.00 1.63 -0.00 0.00 0.00 176.91 178.58 3nfe n LYS 76 N -2.34 1.20 -2.70 -0.10 5.02 -1.00 -3.99 118.16 114.25 3nfe n LYS 76 Ca 0.02 -0.30 -0.06 0.00 -2.02 0.00 0.00 58.31 55.95 3nfe n LYS 76 Cb 0.27 -1.15 0.10 0.00 -0.02 0.00 0.00 35.03 34.23 3nfe n LYS 76 CO 0.00 0.00 0.00 0.09 -0.52 0.00 0.00 177.40 176.97 3nfe n ASN 77 N -0.34 -1.78 0.14 4.39 3.02 -0.75 -5.04 115.26 114.90 3nfe n ASN 77 Ca 0.07 -2.72 0.19 0.00 -0.03 0.00 0.00 54.58 52.09 3nfe n ASN 77 Cb 0.09 1.51 0.74 0.00 -0.61 0.00 0.00 39.78 41.51 3nfe n ASN 77 CO 0.00 0.00 0.00 0.24 -2.62 0.00 0.00 177.26 174.88 3nfe h MET 78 N 2.64 0.00 -0.00 3.52 2.86 -1.66 -0.87 114.93 121.41 3nfe h MET 78 Ca -0.21 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.43 3nfe h MET 78 Cb 1.16 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.82 3nfe h MET 78 CO 0.06 0.00 -0.88 -0.25 1.06 0.00 0.00 176.91 176.90 3nfe n ASP 79 N -3.50 1.15 -2.39 1.22 8.00 -1.26 -4.39 116.55 115.38 3nfe n ASP 79 Ca 0.06 -1.05 -0.20 0.00 0.71 0.00 0.00 54.79 54.31 3nfe n ASP 79 Cb 0.61 0.87 0.02 0.00 -0.02 0.00 0.00 41.12 42.59 3nfe n ASP 79 CO 0.00 0.00 0.00 -3.20 -0.39 0.00 0.00 177.20 173.61 3nfe n ASN 80 N -1.25 3.96 -0.13 -2.24 5.15 -0.34 -4.80 115.26 115.61 3nfe n ASN 80 Ca 0.05 -3.39 -0.10 0.00 -0.60 0.00 0.00 54.58 50.55 3nfe n ASN 80 Cb 0.35 -0.43 -0.01 0.00 -0.53 0.00 0.00 39.78 39.16 3nfe n ASN 80 CO 0.00 0.00 0.00 0.40 1.40 0.00 0.00 177.26 179.06 3nfe h ILE 81 N 2.86 1.22 -0.75 -1.44 2.04 -1.75 -2.19 117.51 117.51 3nfe h ILE 81 Ca 0.22 -0.76 0.16 0.00 1.00 0.00 0.00 64.86 65.47 3nfe h ILE 81 Cb 1.21 0.99 -0.10 0.00 -0.74 0.00 0.00 36.82 38.18 3nfe h ILE 81 CO 0.69 0.26 0.25 0.00 0.00 0.00 0.00 178.15 179.35 3nfe h ALA 82 N 0.94 1.04 -0.19 1.87 0.00 -1.89 -2.20 119.26 118.84 3nfe h ALA 82 Ca 0.12 0.14 -0.13 0.00 0.00 0.00 0.00 54.91 55.04 3nfe h ALA 82 Cb 0.30 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.25 3nfe h ALA 82 CO 0.00 -0.28 -0.39 -0.44 0.00 0.00 0.00 179.25 178.13 3nfe h ASP 83 N 0.36 0.67 0.07 0.00 3.45 -1.90 -3.21 116.42 115.86 3nfe h ASP 83 Ca 0.42 -0.55 0.00 0.00 0.43 0.00 0.00 57.03 57.33 3nfe h ASP 83 Cb 0.70 -0.19 0.00 0.00 -0.56 0.00 0.00 39.33 39.27 3nfe h ASP 83 CO -0.46 1.10 0.00 0.00 -1.57 0.00 0.00 179.24 178.31 3nfe h ALA 84 N 0.59 1.00 -0.16 3.45 0.00 -0.75 -2.62 119.26 120.76 3nfe h ALA 84 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 3nfe h ALA 84 Cb 1.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.79 3nfe h ALA 84 CO 0.09 0.00 0.00 0.66 0.00 0.00 0.00 179.25 180.00 3nfe n TYR 85 N -2.53 0.21 -0.23 0.00 4.01 -1.17 -4.65 117.16 112.80 3nfe n TYR 85 Ca -0.02 -0.21 0.03 0.00 -0.16 0.00 0.00 57.90 57.54 3nfe n TYR 85 Cb 0.06 -0.01 0.12 0.00 -0.31 0.00 0.00 39.34 39.20 3nfe n TYR 85 CO 0.00 0.00 0.00 1.15 -0.46 0.00 0.00 176.86 177.55 3nfe h THR 86 N 2.19 0.41 -0.19 -0.72 2.02 -1.56 0.56 112.91 115.63 3nfe h THR 86 Ca 0.00 -0.04 -0.15 0.00 0.77 0.00 0.00 66.41 67.00 3nfe h THR 86 Cb 0.59 0.30 0.00 0.00 -1.74 0.00 0.00 68.15 67.30 3nfe h THR 86 CO 0.00 0.02 -0.46 0.44 0.37 0.00 0.00 175.52 175.89 3nfe h ASP 87 N 0.10 0.73 -0.61 4.18 3.45 -1.82 -1.12 116.42 121.32 3nfe h ASP 87 Ca 0.36 -0.57 -0.07 0.00 0.43 0.00 0.00 57.03 57.19 3nfe h ASP 87 Cb 0.61 -0.21 -0.03 0.00 -0.56 0.00 0.00 39.33 39.14 3nfe h ASP 87 CO -0.60 1.17 0.13 0.25 -1.57 0.00 0.00 179.24 178.62 3nfe h LEU 88 N 0.33 0.97 -1.12 1.55 6.46 -1.64 -1.36 115.31 120.50 3nfe h LEU 88 Ca -0.00 -0.21 -0.07 0.00 -0.12 0.00 0.00 57.88 57.47 3nfe h LEU 88 Cb 1.07 -0.25 -0.01 0.00 -0.73 0.00 0.00 40.66 40.73 3nfe h LEU 88 CO 0.10 0.95 -0.18 -1.28 -0.62 0.00 0.00 178.44 177.40 3nfe h SER 89 N 0.97 0.39 -0.23 1.25 0.87 0.21 0.12 113.55 117.12 3nfe h SER 89 Ca 0.20 -0.11 -0.18 0.00 -1.23 0.00 0.00 61.79 60.47 3nfe h SER 89 Cb 0.38 -0.10 0.00 0.00 -0.44 0.00 0.00 62.40 62.24 3nfe h SER 89 CO 0.01 0.59 -0.58 0.74 -0.53 0.00 0.00 176.83 177.06 3nfe h THR 90 N 0.36 1.29 -0.16 2.23 2.02 -0.93 -2.64 112.91 115.08 3nfe h THR 90 Ca 0.06 -1.78 -0.00 0.00 0.77 0.00 0.00 66.41 65.46 3nfe h THR 90 Cb 0.54 1.80 -0.01 0.00 -1.74 0.00 0.00 68.15 68.74 3nfe h THR 90 CO 0.04 0.57 0.09 0.25 0.37 0.00 0.00 175.52 176.84 3nfe h LEU 91 N 0.54 0.20 -1.58 2.58 5.85 -0.86 0.17 115.31 122.21 3nfe h LEU 91 Ca -0.01 -0.08 -0.01 0.00 0.84 0.00 0.00 57.88 58.62 3nfe h LEU 91 Cb 1.20 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 42.16 3nfe h LEU 91 CO 0.13 0.22 0.13 0.45 -0.34 0.00 0.00 178.44 179.03 3nfe h HIS 92 N 0.17 0.39 0.00 1.25 3.86 -0.97 0.65 115.15 120.50 3nfe h HIS 92 Ca 0.06 -0.01 -0.22 0.00 -1.16 0.00 0.00 60.37 59.05 3nfe h HIS 92 Cb 0.06 -0.13 -0.03 0.00 1.06 0.00 0.00 27.41 28.37 3nfe h HIS 92 CO -0.04 0.31 -1.28 0.45 0.86 0.00 0.00 177.93 178.23 3nfe n SER 93 N -4.43 1.86 0.13 2.45 2.88 -1.00 -0.41 113.62 115.11 3nfe n SER 93 Ca 0.01 0.45 0.05 0.00 -1.33 0.00 0.00 58.87 58.04 3nfe n SER 93 Cb 0.12 -0.93 0.03 0.00 -0.75 0.00 0.00 64.21 62.68 3nfe n SER 93 CO 0.00 0.00 0.00 -0.33 -1.23 0.00 0.00 175.04 173.48 3nfe h GLU 94 N -1.00 0.00 0.00 -1.46 5.08 -0.69 -2.95 114.58 113.56 3nfe h GLU 94 Ca -0.33 0.00 -0.10 0.00 -1.00 0.00 0.00 59.36 57.93 3nfe h GLU 94 Cb 1.21 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.44 3nfe h GLU 94 CO -0.20 0.32 -1.53 1.63 -1.00 0.00 0.00 179.01 178.24 3nfe n LYS 95 N -3.09 1.87 -0.04 2.33 5.02 -0.26 -4.73 118.16 119.26 3nfe n LYS 95 Ca -0.00 -0.03 0.00 0.00 -2.02 0.00 0.00 58.31 56.26 3nfe n LYS 95 Cb 0.70 -1.22 -0.12 0.00 -0.02 0.00 0.00 35.03 34.37 3nfe n LYS 95 CO 0.00 0.00 0.00 1.28 -0.52 0.00 0.00 177.40 178.16 3nfe n LEU 96 N -2.15 0.00 -3.54 -0.35 4.77 0.06 -5.02 117.00 110.76 3nfe n LEU 96 Ca -0.10 0.00 -0.20 0.00 -0.03 0.00 0.00 56.01 55.68 3nfe n LEU 96 Cb 0.60 0.18 0.07 0.00 -2.33 0.00 0.00 43.42 41.95 3nfe n LEU 96 CO 0.18 0.18 0.11 1.41 -1.33 0.00 0.00 177.39 177.95 3nfe n HIS 97 N -2.30 -2.31 -3.46 -1.77 8.25 0.45 -4.97 115.22 109.12 3nfe n HIS 97 Ca -0.14 0.94 -0.38 0.00 -0.26 0.00 0.00 57.72 57.89 3nfe n HIS 97 Cb 0.70 -4.90 -0.06 0.00 1.12 0.00 0.00 29.99 26.85 3nfe n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 3nfe s VAL 98 N -3.40 5.10 -0.02 1.59 1.01 -0.83 -5.02 120.40 118.83 3nfe s VAL 98 Ca 0.18 0.84 -0.30 0.00 0.00 0.00 0.00 61.98 62.69 3nfe s VAL 98 Cb -0.08 -3.73 -0.06 0.00 0.00 0.00 0.00 36.38 32.51 3nfe s VAL 98 CO 0.75 0.49 1.64 -0.62 0.00 0.00 0.00 175.10 177.36 3nfe s ASP 99 N -0.48 6.67 0.52 3.32 -1.08 -1.26 -4.81 116.67 119.54 3nfe s ASP 99 Ca 0.23 2.30 0.17 0.00 -0.52 0.00 0.00 52.55 54.73 3nfe s ASP 99 Cb -0.16 -2.54 1.31 0.00 -1.46 0.00 0.00 42.92 40.06 3nfe s ASP 99 CO 0.12 -0.90 2.16 -0.65 0.52 0.00 0.00 175.17 176.41 3nfe h PRO 100 N 9.09 0.00 -0.36 4.34 0.11 -1.97 -1.12 132.00 142.09 3nfe h PRO 100 Ca -0.40 0.00 0.10 0.00 0.11 0.00 0.00 66.00 65.81 3nfe h PRO 100 Cb 1.19 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.28 3nfe h PRO 100 CO 0.94 0.00 0.39 0.22 -0.21 0.00 0.00 178.00 179.34 3nfe h ASP 101 N 0.00 0.00 0.48 -2.05 3.58 -2.00 0.21 116.42 116.64 3nfe h ASP 101 Ca -0.00 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.43 3nfe h ASP 101 Cb 0.00 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 41.05 3nfe h ASP 101 CO 0.00 0.00 -0.10 0.78 -2.88 0.00 0.00 179.24 177.04 3nfe h ASN 102 N 0.00 0.00 -0.35 2.28 -0.26 -1.58 -1.96 115.58 113.71 3nfe h ASN 102 Ca 0.17 0.00 -0.09 0.00 -0.56 0.00 0.00 56.30 55.82 3nfe h ASN 102 Cb 0.94 0.00 -0.02 0.00 -1.06 0.00 0.00 38.32 38.18 3nfe h ASN 102 CO -0.00 0.10 -0.09 -0.26 -1.06 0.00 0.00 177.43 176.12 3nfe h PHE 103 N 0.00 0.84 -0.14 1.19 0.04 -0.75 -1.66 116.94 116.46 3nfe h PHE 103 Ca -0.00 -0.14 -0.01 0.00 2.80 0.00 0.00 57.97 60.62 3nfe h PHE 103 Cb 0.36 -0.22 -0.01 0.00 2.20 0.00 0.00 35.95 38.29 3nfe h PHE 103 CO 0.00 0.82 0.06 0.87 -0.60 0.00 0.00 178.31 179.47 3nfe h LYS 104 N 0.70 0.20 -0.48 1.51 1.57 -1.46 0.83 116.57 119.43 3nfe h LYS 104 Ca 0.12 -0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.89 3nfe h LYS 104 Cb 0.55 -0.04 -0.03 0.00 0.08 0.00 0.00 32.23 32.80 3nfe h LYS 104 CO 0.03 0.26 0.30 -0.07 -0.57 0.00 0.00 179.45 179.40 3nfe h LEU 105 N 0.09 0.51 -0.78 2.94 3.38 -1.28 -0.65 115.31 119.52 3nfe h LEU 105 Ca 0.05 -0.01 -0.12 0.00 0.09 0.00 0.00 57.88 57.89 3nfe h LEU 105 Cb 0.13 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 40.75 3nfe h LEU 105 CO -0.01 0.37 -0.37 0.25 0.09 0.00 0.00 178.44 178.77 3nfe h LEU 106 N 0.61 0.50 -0.32 1.67 5.85 -1.33 -2.40 115.31 119.90 3nfe h LEU 106 Ca 0.18 -0.21 0.03 0.00 0.84 0.00 0.00 57.88 58.72 3nfe h LEU 106 Cb -0.03 -0.14 -0.03 0.00 0.37 0.00 0.00 40.66 40.83 3nfe h LEU 106 CO -0.06 0.83 0.13 0.28 -0.34 0.00 0.00 178.44 179.28 3nfe h SER 107 N 0.40 0.16 -0.70 1.25 0.02 0.29 0.14 113.55 115.12 3nfe h SER 107 Ca 0.04 0.03 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 3nfe h SER 107 Cb 0.84 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.34 3nfe h SER 107 CO 0.07 0.13 0.39 0.44 -1.14 0.00 0.00 176.83 176.72 3nfe h ASP 108 N 0.28 0.87 -0.48 3.07 3.32 -1.01 -1.17 116.42 121.31 3nfe h ASP 108 Ca 0.14 -0.07 -0.10 0.00 0.02 0.00 0.00 57.03 57.02 3nfe h ASP 108 Cb 0.09 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.40 3nfe h ASP 108 CO -0.12 0.70 -0.07 0.00 -1.72 0.00 0.00 179.24 178.03 3nfe h ILE 110 N 0.85 1.19 -0.99 0.00 2.04 -0.38 0.51 117.51 120.72 3nfe h ILE 110 Ca 0.14 -0.54 0.03 0.00 1.00 0.00 0.00 64.86 65.50 3nfe h ILE 110 Cb 0.60 0.75 -0.06 0.00 -0.74 0.00 0.00 36.82 37.37 3nfe h ILE 110 CO 0.04 0.20 0.65 0.74 0.00 0.00 0.00 178.15 179.79 3nfe h THR 111 N 0.55 1.18 0.01 -0.27 2.02 -0.97 -0.21 112.91 115.23 3nfe h THR 111 Ca 0.15 -0.44 -0.19 0.00 0.77 0.00 0.00 66.41 66.70 3nfe h THR 111 Cb 0.14 -0.20 -0.02 0.00 -1.74 0.00 0.00 68.15 66.33 3nfe h THR 111 CO -0.02 0.23 -0.91 0.40 0.37 0.00 0.00 175.52 175.60 3nfe h ILE 112 N 1.27 1.59 -0.32 3.11 2.04 -0.28 -1.94 117.51 122.97 3nfe h ILE 112 Ca 0.39 -2.91 -0.12 0.00 1.00 0.00 0.00 64.86 63.22 3nfe h ILE 112 Cb -0.02 2.61 -0.01 0.00 -0.74 0.00 0.00 36.82 38.66 3nfe h ILE 112 CO -0.12 0.84 -0.27 0.58 0.00 0.00 0.00 178.15 179.18 3nfe h VAL 113 N 0.04 1.29 -0.75 1.67 2.07 -0.47 -2.70 116.25 117.39 3nfe h VAL 113 Ca -0.03 -1.43 0.09 0.00 0.82 0.00 0.00 66.70 66.15 3nfe h VAL 113 Cb 1.57 1.49 -0.07 0.00 -1.52 0.00 0.00 31.29 32.76 3nfe h VAL 113 CO 0.13 0.47 0.40 0.25 0.02 0.00 0.00 177.57 178.84 3nfe h LEU 114 N 0.53 0.56 -0.24 2.57 5.85 -0.95 -2.11 115.31 121.52 3nfe h LEU 114 Ca 0.06 0.05 0.02 0.00 0.84 0.00 0.00 57.88 58.85 3nfe h LEU 114 Cb 0.84 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.79 3nfe h LEU 114 CO 0.07 0.33 0.10 0.00 -0.34 0.00 0.00 178.44 178.60 3nfe h ALA 115 N 1.42 0.28 -0.03 1.25 0.00 -1.27 -0.73 119.26 120.18 3nfe h ALA 115 Ca 0.36 0.01 0.02 0.00 0.00 0.00 0.00 54.91 55.30 3nfe h ALA 115 Cb 0.33 -0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.07 3nfe h ALA 115 CO -0.24 -0.30 -0.10 0.00 0.00 0.00 0.00 179.25 178.60 3nfe h ALA 116 N 1.13 -0.09 -0.00 0.00 0.00 -1.06 0.13 119.26 119.37 3nfe h ALA 116 Ca 0.10 0.02 0.03 0.00 0.00 0.00 0.00 54.91 55.05 3nfe h ALA 116 Cb 0.04 0.19 -0.04 0.00 0.00 0.00 0.00 17.79 17.98 3nfe h ALA 116 CO -0.08 -0.58 -0.19 -0.22 0.00 0.00 0.00 179.25 178.17 3nfe h LYS 117 N -0.16 -0.30 0.00 0.00 1.63 -1.41 -3.07 116.57 113.26 3nfe h LYS 117 Ca 0.05 0.02 0.00 0.00 -0.85 0.00 0.00 60.65 59.87 3nfe h LYS 117 Cb 0.22 0.07 0.00 0.00 -0.60 0.00 0.00 32.23 31.92 3nfe h LYS 117 CO -0.12 -0.20 -0.00 0.52 -3.45 0.00 0.00 179.45 176.19 3nfe h MET 118 N -0.31 0.00 0.00 1.90 2.86 -0.96 -3.49 114.93 114.93 3nfe h MET 118 Ca 0.06 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.70 3nfe h MET 118 Cb 0.39 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.05 3nfe h MET 118 CO -0.18 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.20 3nfe n GLY 119 N 1.25 1.95 0.56 8.32 0.00 0.43 -1.22 105.19 116.47 3nfe n GLY 119 Ca 0.05 0.07 0.45 0.00 0.00 0.00 0.00 46.02 46.59 3nfe n GLY 119 CO 0.00 0.00 0.00 0.84 0.00 0.00 0.00 173.32 174.16 3nfe h HIS 120 N 0.00 0.32 0.00 1.61 -0.00 -1.92 0.53 115.15 115.69 3nfe h HIS 120 Ca 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 60.37 60.38 3nfe h HIS 120 Cb 0.00 -0.07 -0.00 0.00 -0.00 0.00 0.00 27.41 27.33 3nfe h HIS 120 CO 0.00 -0.18 -0.04 0.00 -0.00 0.00 0.00 177.93 177.71 3nfe h ALA 121 N 1.39 1.03 -0.44 5.26 0.00 -1.55 -3.35 119.26 121.60 3nfe h ALA 121 Ca 0.90 -0.04 -0.73 0.00 0.00 0.00 0.00 54.91 55.04 3nfe h ALA 121 Cb 3.17 -0.01 -0.09 0.00 0.00 0.00 0.00 17.79 20.86 3nfe h ALA 121 CO -0.30 0.05 2.65 0.34 0.00 0.00 0.00 179.25 181.99 3nfe n PHE 122 N -3.19 3.13 -0.70 0.00 7.35 0.19 -4.91 117.46 119.34 3nfe n PHE 122 Ca -0.00 -2.89 -0.28 0.00 -0.76 0.00 0.00 57.45 53.51 3nfe n PHE 122 Cb 0.27 -2.23 0.23 0.00 0.35 0.00 0.00 39.48 38.10 3nfe n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 3nfe s THR 123 N 1.59 2.03 0.32 -2.13 -4.23 -1.26 -4.66 115.64 107.30 3nfe s THR 123 Ca 0.46 0.01 0.02 0.00 -1.18 0.00 0.00 61.69 61.00 3nfe s THR 123 Cb 0.13 -2.17 0.17 0.00 1.34 0.00 0.00 72.50 71.97 3nfe s THR 123 CO -0.05 -0.01 1.88 0.00 -0.54 0.00 0.00 174.62 175.90 3nfe h ALA 124 N -2.46 1.35 0.00 3.99 0.00 -1.95 0.20 119.26 120.40 3nfe h ALA 124 Ca -0.60 -0.18 -0.09 0.00 0.00 0.00 0.00 54.91 54.04 3nfe h ALA 124 Cb 1.33 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.92 3nfe h ALA 124 CO 0.52 0.46 -0.43 1.05 0.00 0.00 0.00 179.25 180.85 3nfe h GLU 125 N 0.65 0.00 -0.08 0.00 4.11 -1.98 0.61 114.58 117.89 3nfe h GLU 125 Ca 0.15 0.00 -0.23 0.00 0.07 0.00 0.00 59.36 59.35 3nfe h GLU 125 Cb 0.25 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.51 3nfe h GLU 125 CO -0.00 0.43 -0.86 1.15 0.07 0.00 0.00 179.01 179.80 3nfe h THR 126 N 0.00 1.32 -0.27 -1.06 2.02 -1.73 -2.08 112.91 111.10 3nfe h THR 126 Ca -0.00 -2.16 -0.10 0.00 0.77 0.00 0.00 66.41 64.92 3nfe h THR 126 Cb 0.79 2.18 -0.01 0.00 -1.74 0.00 0.00 68.15 69.37 3nfe h THR 126 CO 0.06 0.66 -0.22 -0.61 0.37 0.00 0.00 175.52 175.78 3nfe h GLN 127 N 0.40 0.63 -0.62 6.66 4.15 -0.43 0.81 115.11 126.71 3nfe h GLN 127 Ca -0.07 -0.31 -0.03 0.00 0.77 0.00 0.00 58.65 59.00 3nfe h GLN 127 Cb 1.48 0.00 -0.03 0.00 0.21 0.00 0.00 27.48 29.14 3nfe h GLN 127 CO 0.16 0.91 0.26 0.78 -1.93 0.00 0.00 178.83 179.01 3nfe h GLY 128 N 0.36 0.99 0.78 2.39 0.00 0.17 0.70 103.07 108.47 3nfe h GLY 128 Ca 0.05 -0.53 -0.00 0.00 0.00 0.00 0.00 47.33 46.85 3nfe h GLY 128 CO 0.06 0.50 -0.02 0.00 0.00 0.00 0.00 176.54 177.07 3nfe h ALA 129 N 1.10 -0.07 -0.43 3.60 0.00 -1.32 -0.10 119.26 122.05 3nfe h ALA 129 Ca 0.21 -0.12 -0.02 0.00 0.00 0.00 0.00 54.91 54.98 3nfe h ALA 129 Cb 0.19 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.98 3nfe h ALA 129 CO -0.02 -0.43 0.20 0.35 0.00 0.00 0.00 179.25 179.36 3nfe h PHE 130 N -0.29 0.61 -0.47 0.00 3.57 -0.75 -1.12 116.94 118.50 3nfe h PHE 130 Ca -0.01 -0.03 -0.08 0.00 3.53 0.00 0.00 57.97 61.38 3nfe h PHE 130 Cb 0.26 -0.19 -0.02 0.00 2.79 0.00 0.00 35.95 38.79 3nfe h PHE 130 CO -0.00 0.50 -0.02 1.96 -2.23 0.00 0.00 178.31 178.52 3nfe h GLN 131 N 0.55 0.79 -0.29 1.11 4.20 -0.85 -2.06 115.11 118.56 3nfe h GLN 131 Ca 0.15 -0.22 0.00 0.00 0.06 0.00 0.00 58.65 58.63 3nfe h GLN 131 Cb 0.12 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.80 3nfe h GLN 131 CO -0.02 0.81 0.18 -0.22 -0.67 0.00 0.00 178.83 178.92 3nfe h LYS 132 N 0.73 0.39 -0.14 1.46 3.64 -0.51 -0.09 116.57 122.05 3nfe h LYS 132 Ca 0.14 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.52 3nfe h LYS 132 Cb 0.48 -0.08 -0.03 0.00 -0.41 0.00 0.00 32.23 32.19 3nfe h LYS 132 CO 0.02 0.28 -0.03 0.35 -2.27 0.00 0.00 179.45 177.80 3nfe h PHE 133 N 0.38 -0.07 -0.36 1.91 3.57 -0.98 -2.39 116.94 119.00 3nfe h PHE 133 Ca 0.11 0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.55 3nfe h PHE 133 Cb -0.02 0.05 -0.02 0.00 2.79 0.00 0.00 35.95 38.76 3nfe h PHE 133 CO -0.05 -0.06 -0.05 -0.07 -2.23 0.00 0.00 178.31 175.85 3nfe h LEU 134 N 0.00 0.57 -1.17 0.59 3.38 -1.01 -1.04 115.31 116.63 3nfe h LEU 134 Ca 0.07 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 57.87 3nfe h LEU 134 Cb 0.10 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 40.67 3nfe h LEU 134 CO -0.14 0.68 0.20 0.00 0.09 0.00 0.00 178.44 179.26 3nfe h ALA 135 N 1.39 1.34 -0.30 1.53 0.00 -0.88 0.25 119.26 122.59 3nfe h ALA 135 Ca 0.11 -0.15 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 3nfe h ALA 135 Cb 0.44 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 3nfe h ALA 135 CO 0.02 0.49 0.14 0.00 0.00 0.00 0.00 179.25 179.90 3nfe h ALA 136 N 1.45 0.39 -0.44 0.00 0.00 -0.70 -0.41 119.26 119.56 3nfe h ALA 136 Ca 0.18 -0.11 -0.09 0.00 0.00 0.00 0.00 54.91 54.90 3nfe h ALA 136 Cb 0.18 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3nfe h ALA 136 CO -0.01 -0.03 -0.08 0.28 0.00 0.00 0.00 179.25 179.41 3nfe h VAL 137 N 0.35 1.25 -0.24 0.00 2.07 -0.90 -2.38 116.25 116.40 3nfe h VAL 137 Ca 0.10 -1.11 -0.19 0.00 0.82 0.00 0.00 66.70 66.32 3nfe h VAL 137 Cb 0.15 1.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.92 3nfe h VAL 137 CO -0.01 0.38 -0.60 0.58 0.02 0.00 0.00 177.57 177.94 3nfe h VAL 138 N 0.70 1.28 -0.90 2.57 2.07 -0.26 -1.16 116.25 120.55 3nfe h VAL 138 Ca 0.12 -1.80 -0.00 0.00 0.82 0.00 0.00 66.70 65.85 3nfe h VAL 138 Cb 0.54 1.73 -0.04 0.00 -1.52 0.00 0.00 31.29 32.00 3nfe h VAL 138 CO 0.03 0.58 0.56 -1.28 0.02 0.00 0.00 177.57 177.48 3nfe h SER 139 N 0.61 1.07 -0.61 0.57 0.87 -1.00 -2.62 113.55 112.44 3nfe h SER 139 Ca -0.00 -0.05 0.00 0.00 -1.23 0.00 0.00 61.79 60.50 3nfe h SER 139 Cb 1.20 -0.27 -0.03 0.00 -0.44 0.00 0.00 62.40 62.87 3nfe h SER 139 CO 0.13 0.81 0.38 0.00 -0.53 0.00 0.00 176.83 177.62 3nfe h ALA 140 N 1.31 0.77 0.00 6.23 0.00 -1.15 -2.83 119.26 123.59 3nfe h ALA 140 Ca 0.33 -0.06 -0.10 0.00 0.00 0.00 0.00 54.91 55.07 3nfe h ALA 140 Cb -0.08 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 17.45 3nfe h ALA 140 CO -0.06 0.24 -0.47 -0.07 0.00 0.00 0.00 179.25 178.88 3nfe h LEU 141 N 0.82 0.00 -2.15 0.00 3.38 -0.88 -3.00 115.31 113.49 3nfe h LEU 141 Ca 0.22 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.19 3nfe h LEU 141 Cb -0.05 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.70 3nfe h LEU 141 CO -0.04 0.47 0.00 0.61 0.09 0.00 0.00 178.44 179.57 3nfe n GLY 142 N -0.03 1.75 0.15 0.83 0.00 -1.02 -4.27 105.19 102.60 3nfe n GLY 142 Ca -0.01 -0.57 -0.18 0.00 0.00 0.00 0.00 46.02 45.25 3nfe n GLY 142 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3nfe h LYS 143 N 2.86 0.45 -0.67 1.61 3.64 -1.35 -3.31 116.57 119.80 3nfe h LYS 143 Ca 0.00 -0.62 0.00 0.00 -1.27 0.00 0.00 60.65 58.76 3nfe h LYS 143 Cb 0.96 0.21 0.00 0.00 -0.41 0.00 0.00 32.23 32.99 3nfe h LYS 143 CO 0.12 1.26 0.00 1.04 -2.27 0.00 0.00 179.45 179.60 3nfe n GLN 144 N -3.69 3.12 -3.20 1.90 1.13 -1.26 -4.88 117.38 110.49 3nfe n GLN 144 Ca -0.10 -1.91 -0.39 0.00 -1.94 0.00 0.00 57.00 52.66 3nfe n GLN 144 Cb 0.97 -1.83 -0.05 0.00 0.11 0.00 0.00 30.24 29.43 3nfe n GLN 144 CO 0.00 0.00 0.00 0.71 -1.44 0.00 0.00 177.06 176.33 3nfe s TYR 145 N -1.93 3.63 0.00 1.08 1.51 -1.25 -4.82 117.35 115.57 3nfe s TYR 145 Ca 0.34 1.14 0.00 0.00 -1.01 0.00 0.00 57.07 57.54 3nfe s TYR 145 Cb 0.24 -2.63 0.00 0.00 -0.11 0.00 0.00 41.96 39.46 3nfe s TYR 145 CO 0.13 0.27 0.00 -2.39 -1.11 0.00 0.00 175.55 172.45