#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1lfl s HIS 2 N 0.00 1.42 0.06 6.34 5.65 -1.26 -4.71 115.29 122.79 1lfl s HIS 2 Ca 0.00 -1.57 0.02 0.00 0.25 0.00 0.00 55.06 53.76 1lfl s HIS 2 Cb 0.00 -1.54 -0.04 0.00 -1.18 0.00 0.00 32.58 29.82 1lfl s HIS 2 CO 0.00 -0.87 0.08 -0.51 -0.65 0.00 0.00 174.74 172.79 1lfl s LEU 3 N 1.69 3.82 0.93 8.88 1.43 -1.26 -5.10 118.68 129.07 1lfl s LEU 3 Ca 0.10 0.03 -0.11 0.00 -1.03 0.00 0.00 54.13 53.11 1lfl s LEU 3 Cb -0.17 -2.43 0.15 0.00 0.03 0.00 0.00 46.19 43.77 1lfl s LEU 3 CO -0.27 0.20 1.09 0.42 0.23 0.00 0.00 176.35 178.02 1lfl s THR 4 N -1.34 2.54 0.38 5.49 -4.23 -1.26 -4.74 115.64 112.49 1lfl s THR 4 Ca 0.28 0.17 0.07 0.00 -1.18 0.00 0.00 61.69 61.03 1lfl s THR 4 Cb -0.12 -2.54 0.29 0.00 1.34 0.00 0.00 72.50 71.48 1lfl s THR 4 CO 0.20 -0.23 1.98 1.55 -0.54 0.00 0.00 174.62 177.59 1lfl h PRO 5 N -1.71 0.64 -0.31 3.99 0.13 -2.00 -1.79 132.00 130.95 1lfl h PRO 5 Ca -0.50 -0.04 -0.06 0.00 -0.87 0.00 0.00 66.00 64.53 1lfl h PRO 5 Cb 1.28 -0.14 -0.02 0.00 0.13 0.00 0.00 31.00 32.25 1lfl h PRO 5 CO 0.52 0.42 -0.07 1.05 -0.23 0.00 0.00 178.00 179.69 1lfl h GLU 6 N 0.66 0.51 -0.31 0.86 9.09 -2.00 -2.04 114.58 121.35 1lfl h GLU 6 Ca 0.27 -0.13 -0.14 0.00 0.05 0.00 0.00 59.36 59.41 1lfl h GLU 6 Cb 0.23 -0.06 -0.00 0.00 -1.65 0.00 0.00 28.75 27.26 1lfl h GLU 6 CO -0.08 0.60 -0.34 0.93 0.05 0.00 0.00 179.01 180.16 1lfl h GLU 7 N 0.48 0.78 -0.39 1.06 5.08 -1.69 -2.55 114.58 117.35 1lfl h GLU 7 Ca 0.10 -0.43 0.07 0.00 -1.00 0.00 0.00 59.36 58.10 1lfl h GLU 7 Cb 0.43 0.02 -0.07 0.00 0.50 0.00 0.00 28.75 29.63 1lfl h GLU 7 CO 0.02 1.05 -0.04 0.87 -1.00 0.00 0.00 179.01 179.92 1lfl h LYS 8 N 0.55 0.06 0.33 2.33 1.79 -0.88 -1.46 116.57 119.29 1lfl h LYS 8 Ca 0.04 -0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.50 1lfl h LYS 8 Cb 0.93 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.57 1lfl h LYS 8 CO 0.08 0.04 -0.17 0.66 -1.08 0.00 0.00 179.45 178.99 1lfl h SER 9 N 0.06 -0.40 -0.42 0.86 4.64 -1.34 -1.82 113.55 115.13 1lfl h SER 9 Ca 0.19 0.02 0.09 0.00 -0.47 0.00 0.00 61.79 61.61 1lfl h SER 9 Cb 0.28 0.11 -0.08 0.00 -0.31 0.00 0.00 62.40 62.39 1lfl h SER 9 CO -0.35 -0.28 -0.13 0.00 -0.87 0.00 0.00 176.83 175.21 1lfl h ALA 10 N 0.22 0.24 -0.65 5.18 0.00 -1.05 0.34 119.26 123.54 1lfl h ALA 10 Ca -0.04 0.16 -0.05 0.00 0.00 0.00 0.00 54.91 54.97 1lfl h ALA 10 Cb 0.35 0.36 -0.03 0.00 0.00 0.00 0.00 17.79 18.47 1lfl h ALA 10 CO 0.07 -0.47 0.19 0.28 0.00 0.00 0.00 179.25 179.31 1lfl h VAL 11 N -0.03 1.24 0.17 0.00 2.07 -1.18 -0.96 116.25 117.56 1lfl h VAL 11 Ca 0.20 -0.86 -0.01 0.00 0.82 0.00 0.00 66.70 66.85 1lfl h VAL 11 Cb 0.34 0.55 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 1lfl h VAL 11 CO -0.45 0.33 -0.08 0.74 0.02 0.00 0.00 177.57 178.13 1lfl h THR 12 N 0.96 0.94 -0.41 2.57 2.02 -0.63 -1.16 112.91 117.20 1lfl h THR 12 Ca 0.21 -0.94 0.09 0.00 0.77 0.00 0.00 66.41 66.54 1lfl h THR 12 Cb 0.30 1.47 -0.09 0.00 -1.74 0.00 0.00 68.15 68.09 1lfl h THR 12 CO -0.01 0.20 -0.19 0.00 0.37 0.00 0.00 175.52 175.90 1lfl h ALA 13 N -0.04 0.12 -0.42 6.16 0.00 -0.28 -0.09 119.26 124.70 1lfl h ALA 13 Ca -0.02 0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.92 1lfl h ALA 13 Cb 0.50 0.46 -0.01 0.00 0.00 0.00 0.00 17.79 18.74 1lfl h ALA 13 CO 0.04 -0.55 -0.20 1.25 0.00 0.00 0.00 179.25 179.79 1lfl h LEU 14 N -0.11 0.84 -1.34 0.00 7.12 -1.23 -3.05 115.31 117.53 1lfl h LEU 14 Ca 0.20 -0.30 -0.06 0.00 0.13 0.00 0.00 57.88 57.85 1lfl h LEU 14 Cb 0.42 -0.23 -0.01 0.00 -0.53 0.00 0.00 40.66 40.31 1lfl h LEU 14 CO -0.48 1.02 -0.30 -0.25 -0.13 0.00 0.00 178.44 178.30 1lfl h TRP 15 N 0.72 0.00 0.00 1.25 2.91 -0.36 -2.68 115.95 117.79 1lfl h TRP 15 Ca 0.10 0.00 -0.05 0.00 1.13 0.00 0.00 58.89 60.07 1lfl h TRP 15 Cb 0.73 0.00 -0.01 0.00 -0.51 0.00 0.00 29.16 29.37 1lfl h TRP 15 CO 0.04 0.30 -0.26 0.78 -1.03 0.00 0.00 178.44 178.27 1lfl h GLY 16 N 1.32 0.00 -2.05 2.65 0.00 -0.93 -2.46 103.07 101.60 1lfl h GLY 16 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1lfl h GLY 16 CO 0.04 0.00 0.00 0.28 0.00 0.00 0.00 176.54 176.86 1lfl n LYS 17 N -4.23 2.62 -3.69 4.80 5.02 -1.01 -4.90 118.16 116.77 1lfl n LYS 17 Ca -0.02 -1.32 -0.37 0.00 -2.02 0.00 0.00 58.31 54.58 1lfl n LYS 17 Cb 0.31 -1.81 -0.06 0.00 -0.02 0.00 0.00 35.03 33.46 1lfl n LYS 17 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1lfl s VAL 18 N -1.74 5.25 -0.54 -0.18 1.01 -0.93 -5.06 120.40 118.22 1lfl s VAL 18 Ca 0.23 0.44 -0.16 0.00 0.00 0.00 0.00 61.98 62.49 1lfl s VAL 18 Cb 0.17 -3.57 0.12 0.00 0.00 0.00 0.00 36.38 33.11 1lfl s VAL 18 CO 0.07 0.52 0.51 0.21 0.00 0.00 0.00 175.10 176.41 1lfl s ASN 19 N -1.27 6.19 0.26 3.32 3.84 -1.26 -4.96 114.94 121.05 1lfl s ASN 19 Ca 0.23 -1.72 -0.13 0.00 0.21 0.00 0.00 52.86 51.45 1lfl s ASN 19 Cb -0.14 -2.22 0.35 0.00 -0.55 0.00 0.00 41.25 38.69 1lfl s ASN 19 CO 0.11 -0.87 1.56 0.58 -2.79 0.00 0.00 177.10 175.69 1lfl h VAL 20 N 5.88 0.01 -0.86 -5.21 2.07 -1.97 0.46 116.25 116.64 1lfl h VAL 20 Ca -0.30 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.25 1lfl h VAL 20 Cb 1.10 0.01 -0.05 0.00 -1.52 0.00 0.00 31.29 30.83 1lfl h VAL 20 CO 1.04 0.00 0.56 0.44 0.02 0.00 0.00 177.57 179.63 1lfl h ASP 21 N -0.00 0.94 0.00 0.57 3.32 -1.94 -2.76 116.42 116.55 1lfl h ASP 21 Ca 0.41 -0.02 -0.05 0.00 0.02 0.00 0.00 57.03 57.40 1lfl h ASP 21 Cb 0.66 -0.22 -0.01 0.00 0.22 0.00 0.00 39.33 39.99 1lfl h ASP 21 CO -1.00 0.66 -0.38 -0.08 -1.72 0.00 0.00 179.24 176.72 1lfl h GLU 22 N 1.10 0.00 -0.07 3.56 4.81 -1.39 -3.37 114.58 119.22 1lfl h GLU 22 Ca 0.33 0.00 -0.00 0.00 -0.13 0.00 0.00 59.36 59.56 1lfl h GLU 22 Cb -0.02 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.35 1lfl h GLU 22 CO -0.09 0.44 0.03 0.28 -0.73 0.00 0.00 179.01 178.94 1lfl h VAL 23 N -1.00 1.14 -0.46 0.32 2.07 -1.31 -2.84 116.25 114.16 1lfl h VAL 23 Ca -0.07 -0.41 0.09 0.00 0.82 0.00 0.00 66.70 67.14 1lfl h VAL 23 Cb 0.63 1.28 -0.09 0.00 -1.52 0.00 0.00 31.29 31.58 1lfl h VAL 23 CO -0.04 0.12 -0.19 1.23 0.02 0.00 0.00 177.57 178.71 1lfl h GLY 24 N -0.04 0.18 2.00 2.17 0.00 -1.68 -0.78 103.07 104.93 1lfl h GLY 24 Ca 0.02 0.24 -0.10 0.00 0.00 0.00 0.00 47.33 47.49 1lfl h GLY 24 CO -0.00 -0.20 -0.48 -1.33 0.00 0.00 0.00 176.54 174.53 1lfl h GLY 25 N -0.09 0.00 0.89 4.60 0.00 -1.71 -2.93 103.07 103.82 1lfl h GLY 25 Ca 0.22 0.00 -0.10 0.00 0.00 0.00 0.00 47.33 47.45 1lfl h GLY 25 CO -0.52 0.00 -0.24 -2.09 0.00 0.00 0.00 176.54 173.69 1lfl h GLU 26 N 0.00 0.57 0.41 4.80 4.81 -1.04 -1.43 114.58 122.70 1lfl h GLU 26 Ca -0.00 -0.30 -0.01 0.00 -0.13 0.00 0.00 59.36 58.91 1lfl h GLU 26 Cb 0.88 0.01 -0.03 0.00 0.63 0.00 0.00 28.75 30.25 1lfl h GLU 26 CO 0.06 0.90 -0.48 0.00 -0.73 0.00 0.00 179.01 178.75 1lfl h ALA 27 N 0.67 -1.05 -0.78 2.92 0.00 -1.14 0.26 119.26 120.15 1lfl h ALA 27 Ca 0.04 -0.16 0.07 0.00 0.00 0.00 0.00 54.91 54.86 1lfl h ALA 27 Cb 0.79 0.72 -0.06 0.00 0.00 0.00 0.00 17.79 19.24 1lfl h ALA 27 CO 0.06 -1.13 0.45 1.25 0.00 0.00 0.00 179.25 179.88 1lfl h LEU 28 N -0.92 0.67 0.05 0.00 5.85 -1.57 -0.53 115.31 118.87 1lfl h LEU 28 Ca -0.04 0.03 0.02 0.00 0.84 0.00 0.00 57.88 58.73 1lfl h LEU 28 Cb 0.82 -0.10 -0.03 0.00 0.37 0.00 0.00 40.66 41.72 1lfl h LEU 28 CO -0.11 0.41 -0.19 1.23 -0.34 0.00 0.00 178.44 179.44 1lfl h GLY 29 N 0.80 -0.30 2.00 3.75 0.00 -0.60 -1.70 103.07 107.01 1lfl h GLY 29 Ca 0.36 0.22 -0.02 0.00 0.00 0.00 0.00 47.33 47.89 1lfl h GLY 29 CO -0.21 -0.18 -0.09 3.21 0.00 0.00 0.00 176.54 179.28 1lfl h ARG 30 N -0.33 0.00 -0.01 4.80 3.08 0.27 -2.02 114.38 120.16 1lfl h ARG 30 Ca 0.04 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.09 1lfl h ARG 30 Cb 0.38 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.43 1lfl h ARG 30 CO -0.14 0.09 0.01 1.25 -1.07 0.00 0.00 179.97 180.10 1lfl h LEU 31 N 0.00 0.02 -0.58 3.04 5.85 -0.23 -1.09 115.31 122.31 1lfl h LEU 31 Ca -0.00 -0.07 -0.06 0.00 0.84 0.00 0.00 57.88 58.59 1lfl h LEU 31 Cb 0.18 -0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 1lfl h LEU 31 CO 0.01 0.09 0.13 -0.07 -0.34 0.00 0.00 178.44 178.26 1lfl h LEU 32 N -0.05 0.89 -0.06 2.25 4.07 -0.80 0.54 115.31 122.14 1lfl h LEU 32 Ca 0.00 -0.24 -0.02 0.00 0.08 0.00 0.00 57.88 57.70 1lfl h LEU 32 Cb 0.07 -0.24 -0.00 0.00 1.08 0.00 0.00 40.66 41.58 1lfl h LEU 32 CO -0.00 0.90 -0.05 0.58 -1.08 0.00 0.00 178.44 178.79 1lfl h VAL 33 N 0.84 1.36 -0.16 1.22 2.07 -1.35 -1.60 116.25 118.63 1lfl h VAL 33 Ca 0.18 -1.18 -0.17 0.00 0.82 0.00 0.00 66.70 66.35 1lfl h VAL 33 Cb 0.36 2.03 -0.00 0.00 -1.52 0.00 0.00 31.29 32.16 1lfl h VAL 33 CO 0.00 0.32 -0.61 0.58 0.02 0.00 0.00 177.57 177.89 1lfl h VAL 34 N -0.30 1.33 -2.19 2.57 2.07 -1.22 -3.35 116.25 115.16 1lfl h VAL 34 Ca 0.01 -1.88 -0.57 0.00 0.82 0.00 0.00 66.70 65.08 1lfl h VAL 34 Cb 0.54 1.85 -0.41 0.00 -1.52 0.00 0.00 31.29 31.75 1lfl h VAL 34 CO 0.01 0.58 -0.77 -1.22 0.02 0.00 0.00 177.57 176.19 1lfl n TYR 35 N -3.93 2.90 -0.46 1.57 4.01 0.19 -4.96 117.16 116.47 1lfl n TYR 35 Ca -0.04 -3.96 0.40 0.00 -0.16 0.00 0.00 57.90 54.13 1lfl n TYR 35 Cb 0.64 -0.48 0.67 0.00 -0.31 0.00 0.00 39.34 39.85 1lfl n TYR 35 CO 0.00 0.00 0.00 -0.35 -0.46 0.00 0.00 176.86 176.05 1lfl n PRO 36 N 0.19 -0.04 0.00 -0.72 -0.04 -0.60 -0.47 135.00 133.32 1lfl n PRO 36 Ca 0.29 1.23 0.04 0.00 -0.04 0.00 0.00 63.50 65.02 1lfl n PRO 36 Cb 0.46 -2.42 0.23 0.00 -0.04 0.00 0.00 33.50 31.72 1lfl n PRO 36 CO 0.00 0.00 0.00 -2.67 -0.04 0.00 0.00 175.50 172.79 1lfl n TRP 37 N -4.67 0.00 1.03 0.54 2.14 -1.26 -0.24 117.44 114.97 1lfl n TRP 37 Ca 0.40 0.00 0.11 0.00 2.07 0.00 0.00 57.50 60.08 1lfl n TRP 37 Cb 1.54 -0.09 0.14 0.00 -0.81 0.00 0.00 31.31 32.09 1lfl n TRP 37 CO 0.00 0.00 0.00 0.25 2.07 0.00 0.00 177.69 180.01 1lfl n THR 38 N -1.09 0.00 0.26 -1.67 -2.24 0.38 -4.02 114.28 105.90 1lfl n THR 38 Ca 0.05 -0.04 0.11 0.00 -2.27 0.00 0.00 64.05 61.91 1lfl n THR 38 Cb 0.04 0.56 0.54 0.00 -2.10 0.00 0.00 70.33 69.37 1lfl n THR 38 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1lfl n GLN 39 N -1.28 0.16 0.31 -0.78 6.02 0.66 -3.10 117.38 119.36 1lfl n GLN 39 Ca 0.06 0.54 0.19 0.00 -0.01 0.00 0.00 57.00 57.78 1lfl n GLN 39 Cb 0.34 -1.92 0.98 0.00 1.02 0.00 0.00 30.24 30.67 1lfl n GLN 39 CO 0.00 0.00 0.00 0.07 -1.01 0.00 0.00 177.06 176.12 1lfl h ARG 40 N 0.00 0.00 -0.62 -1.09 0.11 -1.77 -1.88 114.38 109.13 1lfl h ARG 40 Ca 0.00 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.08 1lfl h ARG 40 Cb 0.16 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.24 1lfl h ARG 40 CO 0.00 0.03 0.00 1.19 0.10 0.00 0.00 179.97 181.29 1lfl n PHE 41 N -3.34 1.14 -2.58 4.08 3.01 -1.18 -4.00 117.46 114.59 1lfl n PHE 41 Ca -0.02 -0.45 0.01 0.00 1.01 0.00 0.00 57.45 58.00 1lfl n PHE 41 Cb 0.15 -0.21 0.03 0.00 -0.01 0.00 0.00 39.48 39.44 1lfl n PHE 41 CO 0.00 0.00 0.00 1.19 1.01 0.00 0.00 176.76 178.96 1lfl n PHE 42 N 0.77 0.30 0.26 1.38 3.01 -0.71 -4.88 117.46 117.58 1lfl n PHE 42 Ca 0.19 -1.16 0.12 0.00 1.01 0.00 0.00 57.45 57.61 1lfl n PHE 42 Cb 0.71 0.00 0.68 0.00 -0.01 0.00 0.00 39.48 40.86 1lfl n PHE 42 CO 0.00 0.00 0.00 0.93 1.01 0.00 0.00 176.76 178.70 1lfl h GLU 43 N 1.47 0.00 0.21 -1.08 4.39 -1.69 -2.98 114.58 114.91 1lfl h GLU 43 Ca -0.25 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.18 1lfl h GLU 43 Cb 1.59 0.00 0.03 0.00 -0.10 0.00 0.00 28.75 30.27 1lfl h GLU 43 CO 0.07 0.14 -1.22 0.66 -1.16 0.00 0.00 179.01 177.50 1lfl h SER 44 N 0.00 0.71 -0.02 1.42 4.64 -1.92 -3.34 113.55 115.04 1lfl h SER 44 Ca -0.00 -0.93 0.01 0.00 -0.47 0.00 0.00 61.79 60.39 1lfl h SER 44 Cb 0.40 -0.23 -0.00 0.00 -0.31 0.00 0.00 62.40 62.26 1lfl h SER 44 CO 0.02 1.59 0.99 0.49 -0.87 0.00 0.00 176.83 179.05 1lfl n PHE 45 N -3.88 0.00 0.00 4.77 0.99 -1.12 -4.87 117.46 113.35 1lfl n PHE 45 Ca -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 57.45 57.29 1lfl n PHE 45 Cb 0.99 -0.00 0.00 0.00 -1.00 0.00 0.00 39.48 39.47 1lfl n PHE 45 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.76 177.17 1lfl n GLY 46 N -1.49 0.26 3.56 1.37 0.00 -1.26 -4.71 105.19 102.93 1lfl n GLY 46 Ca 0.00 -1.89 -0.38 0.00 0.00 0.00 0.00 46.02 43.75 1lfl n GLY 46 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1lfl s ASP 47 N -4.00 5.00 -0.18 1.61 3.68 -1.26 -4.79 116.67 116.73 1lfl s ASP 47 Ca 0.00 0.82 0.16 0.00 2.13 0.00 0.00 52.55 55.67 1lfl s ASP 47 Cb 0.00 -2.52 0.46 0.00 -1.45 0.00 0.00 42.92 39.42 1lfl s ASP 47 CO 0.00 -2.49 1.35 0.18 0.13 0.00 0.00 175.17 174.34 1lfl n LEU 48 N 13.73 3.50 0.00 -1.34 4.77 -1.26 -3.98 117.00 132.42 1lfl n LEU 48 Ca 0.28 -3.14 0.00 0.00 -0.03 0.00 0.00 56.01 53.11 1lfl n LEU 48 Cb 0.52 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 1lfl n LEU 48 CO 0.70 0.76 0.00 -1.20 -1.33 0.00 0.00 177.39 176.33 1lfl n SER 49 N -0.84 0.00 -4.41 -1.43 7.64 -1.26 -4.66 113.62 108.66 1lfl n SER 49 Ca 0.21 0.00 -0.33 0.00 1.01 0.00 0.00 58.87 59.76 1lfl n SER 49 Cb 0.84 0.00 0.12 0.00 -1.01 0.00 0.00 64.21 64.16 1lfl n SER 49 CO 0.00 0.00 0.00 0.35 -3.01 0.00 0.00 175.04 172.38 1lfl n THR 50 N 0.00 0.00 -0.27 0.44 -2.24 -1.26 -4.58 114.28 106.37 1lfl n THR 50 Ca 0.00 -0.19 0.04 0.00 -2.27 0.00 0.00 64.05 61.62 1lfl n THR 50 Cb 0.00 -0.62 0.13 0.00 -2.10 0.00 0.00 70.33 67.74 1lfl n THR 50 CO 0.00 0.00 0.00 -0.65 -0.57 0.00 0.00 175.07 173.85 1lfl h PRO 51 N -1.57 0.03 -0.55 -0.78 0.11 -1.99 -0.20 132.00 127.06 1lfl h PRO 51 Ca -0.43 -0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.64 1lfl h PRO 51 Cb 1.28 -0.01 -0.02 0.00 0.11 0.00 0.00 31.00 32.36 1lfl h PRO 51 CO 0.34 0.02 0.20 -0.44 -0.21 0.00 0.00 178.00 177.91 1lfl h ASP 52 N 0.03 0.78 -0.45 -2.05 3.32 -1.98 0.41 116.42 116.48 1lfl h ASP 52 Ca 0.40 -0.19 0.10 0.00 0.02 0.00 0.00 57.03 57.36 1lfl h ASP 52 Cb 0.66 -0.20 -0.02 0.00 0.22 0.00 0.00 39.33 39.98 1lfl h ASP 52 CO -0.76 0.75 0.31 0.00 -1.72 0.00 0.00 179.24 177.83 1lfl h ALA 53 N 1.05 2.22 0.02 3.45 0.00 -1.36 0.66 119.26 125.30 1lfl h ALA 53 Ca 0.18 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.08 1lfl h ALA 53 Cb 0.23 -0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.01 1lfl h ALA 53 CO -0.01 -0.33 -0.01 0.28 0.00 0.00 0.00 179.25 179.18 1lfl h VAL 54 N 0.16 0.00 -0.79 0.00 2.07 -0.18 -2.84 116.25 114.67 1lfl h VAL 54 Ca 0.21 -0.68 0.09 0.00 0.82 0.00 0.00 66.70 67.15 1lfl h VAL 54 Cb 0.63 0.00 -0.07 0.00 -1.52 0.00 0.00 31.29 30.33 1lfl h VAL 54 CO -0.03 0.00 0.44 0.24 0.02 0.00 0.00 177.57 178.24 1lfl h MET 55 N -0.70 0.71 -0.32 1.57 2.07 -0.10 -2.29 114.93 115.87 1lfl h MET 55 Ca -0.00 -0.04 -0.09 0.00 -2.07 0.00 0.00 59.70 57.50 1lfl h MET 55 Cb 0.02 -0.16 -0.02 0.00 -1.87 0.00 0.00 31.60 29.57 1lfl h MET 55 CO 0.00 0.47 -0.17 0.78 1.07 0.00 0.00 176.91 179.07 1lfl h GLY 56 N 0.74 0.63 -6.34 8.32 0.00 0.17 -3.45 103.07 103.15 1lfl h GLY 56 Ca 0.38 -0.48 -0.67 0.00 0.00 0.00 0.00 47.33 46.56 1lfl h GLY 56 CO -0.25 0.44 1.16 -2.01 0.00 0.00 0.00 176.54 175.89 1lfl n ASN 57 N -4.16 2.77 0.28 0.19 2.85 -0.86 -4.84 115.26 111.49 1lfl n ASN 57 Ca 0.00 0.80 0.16 0.00 -0.11 0.00 0.00 54.58 55.44 1lfl n ASN 57 Cb 0.37 -1.28 0.79 0.00 1.24 0.00 0.00 39.78 40.90 1lfl n ASN 57 CO 0.00 0.00 0.00 1.55 -2.11 0.00 0.00 177.26 176.70 1lfl h PRO 58 N 9.89 0.00 -0.16 1.20 0.13 -1.87 -2.28 132.00 138.91 1lfl h PRO 58 Ca -0.41 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.58 1lfl h PRO 58 Cb 1.30 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.43 1lfl h PRO 58 CO 0.97 0.06 -0.43 0.87 -0.23 0.00 0.00 178.00 179.24 1lfl h LYS 59 N 0.00 0.57 -0.07 0.86 6.56 -1.88 0.29 116.57 122.90 1lfl h LYS 59 Ca -0.00 -0.40 -0.01 0.00 -1.06 0.00 0.00 60.65 59.18 1lfl h LYS 59 Cb 0.38 0.06 -0.00 0.00 -0.57 0.00 0.00 32.23 32.10 1lfl h LYS 59 CO 0.01 1.02 0.01 0.28 -2.06 0.00 0.00 179.45 178.71 1lfl h VAL 60 N 0.22 1.22 -0.65 0.50 2.07 -1.82 -0.22 116.25 117.57 1lfl h VAL 60 Ca -0.01 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.81 1lfl h VAL 60 Cb 1.05 1.55 -0.03 0.00 -1.52 0.00 0.00 31.29 32.33 1lfl h VAL 60 CO 0.09 0.19 0.37 0.50 0.02 0.00 0.00 177.57 178.74 1lfl h LYS 61 N -0.13 0.91 -0.12 1.57 3.64 -1.45 -0.69 116.57 120.29 1lfl h LYS 61 Ca 0.02 -0.10 0.03 0.00 -1.27 0.00 0.00 60.65 59.33 1lfl h LYS 61 Cb 0.29 -0.18 -0.03 0.00 -0.41 0.00 0.00 32.23 31.90 1lfl h LYS 61 CO 0.00 0.68 -0.07 0.00 -2.27 0.00 0.00 179.45 177.79 1lfl h ALA 62 N 1.18 0.03 0.00 5.00 0.00 -0.22 -0.89 119.26 124.36 1lfl h ALA 62 Ca 0.23 0.05 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1lfl h ALA 62 Cb 0.03 0.16 -0.00 0.00 0.00 0.00 0.00 17.79 17.98 1lfl h ALA 62 CO -0.04 -0.52 -0.09 1.25 0.00 0.00 0.00 179.25 179.85 1lfl h HIS 63 N -0.07 0.00 -0.41 0.00 -0.00 -0.65 -2.92 115.15 111.10 1lfl h HIS 63 Ca 0.07 0.00 -0.01 0.00 -0.00 0.00 0.00 60.37 60.43 1lfl h HIS 63 Cb 0.17 0.00 -0.02 0.00 -0.00 0.00 0.00 27.41 27.57 1lfl h HIS 63 CO -0.20 0.09 0.22 0.78 -0.00 0.00 0.00 177.93 178.83 1lfl h GLY 64 N 0.64 0.61 2.00 5.26 0.00 0.34 -2.38 103.07 109.53 1lfl h GLY 64 Ca -0.00 -0.27 0.00 0.00 0.00 0.00 0.00 47.33 47.05 1lfl h GLY 64 CO 0.01 0.26 0.00 0.07 0.00 0.00 0.00 176.54 176.89 1lfl h LYS 65 N 0.53 0.00 0.20 4.80 2.10 -1.39 -2.54 116.57 120.26 1lfl h LYS 65 Ca 0.14 0.00 -0.26 0.00 -2.00 0.00 0.00 60.65 58.53 1lfl h LYS 65 Cb 0.05 0.00 0.03 0.00 -0.90 0.00 0.00 32.23 31.41 1lfl h LYS 65 CO -0.02 0.00 -1.17 0.87 -2.00 0.00 0.00 179.45 177.13 1lfl h LYS 66 N 0.00 0.42 0.00 0.07 1.57 -1.51 -2.38 116.57 114.74 1lfl h LYS 66 Ca 0.00 -0.72 -0.00 0.00 -1.87 0.00 0.00 60.65 58.06 1lfl h LYS 66 Cb 0.21 0.27 0.00 0.00 0.08 0.00 0.00 32.23 32.79 1lfl h LYS 66 CO 0.00 1.35 -0.00 0.28 -0.57 0.00 0.00 179.45 180.50 1lfl h VAL 67 N -0.11 1.15 -0.13 0.50 2.07 -1.32 0.34 116.25 118.75 1lfl h VAL 67 Ca -0.21 -0.47 -0.03 0.00 0.82 0.00 0.00 66.70 66.82 1lfl h VAL 67 Cb 1.91 1.47 -0.01 0.00 -1.52 0.00 0.00 31.29 33.15 1lfl h VAL 67 CO 0.21 0.12 -0.05 -0.07 0.02 0.00 0.00 177.57 177.80 1lfl h LEU 68 N -0.20 0.18 0.44 2.57 3.38 -1.61 0.72 115.31 120.78 1lfl h LEU 68 Ca -0.00 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 1lfl h LEU 68 Cb 0.20 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.91 1lfl h LEU 68 CO 0.00 0.26 -0.21 1.23 0.09 0.00 0.00 178.44 179.82 1lfl h GLY 69 N 0.53 -0.61 1.01 0.83 0.00 -0.94 0.25 103.07 104.13 1lfl h GLY 69 Ca 0.04 0.23 0.01 0.00 0.00 0.00 0.00 47.33 47.61 1lfl h GLY 69 CO 0.01 -0.22 0.55 0.00 0.00 0.00 0.00 176.54 176.88 1lfl h ALA 70 N -0.11 1.07 -0.56 3.60 0.00 -0.10 -1.48 119.26 121.70 1lfl h ALA 70 Ca -0.06 -0.06 0.08 0.00 0.00 0.00 0.00 54.91 54.87 1lfl h ALA 70 Cb 0.48 -0.34 -0.07 0.00 0.00 0.00 0.00 17.79 17.86 1lfl h ALA 70 CO 0.10 0.49 0.20 0.35 0.00 0.00 0.00 179.25 180.39 1lfl h PHE 71 N 1.15 0.35 -0.42 0.00 3.57 0.76 -1.56 116.94 120.79 1lfl h PHE 71 Ca 0.31 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.92 1lfl h PHE 71 Cb -0.12 -0.07 -0.07 0.00 2.79 0.00 0.00 35.95 38.48 1lfl h PHE 71 CO -0.01 0.10 -0.01 0.77 -2.23 0.00 0.00 178.31 176.93 1lfl h SER 72 N 0.38 -0.20 -0.53 0.41 0.02 0.56 0.32 113.55 114.52 1lfl h SER 72 Ca 0.28 0.10 0.11 0.00 -0.84 0.00 0.00 61.79 61.43 1lfl h SER 72 Cb 0.32 0.18 -0.03 0.00 0.14 0.00 0.00 62.40 63.01 1lfl h SER 72 CO -0.28 -0.06 0.36 0.44 -1.14 0.00 0.00 176.83 176.15 1lfl h ASP 73 N 0.10 0.23 0.34 3.07 3.32 -0.96 -1.64 116.42 120.89 1lfl h ASP 73 Ca 0.21 0.01 -0.01 0.00 0.02 0.00 0.00 57.03 57.26 1lfl h ASP 73 Cb 0.30 -0.04 -0.01 0.00 0.22 0.00 0.00 39.33 39.79 1lfl h ASP 73 CO -0.35 0.14 -0.27 1.23 -1.72 0.00 0.00 179.24 178.26 1lfl h GLY 74 N 0.25 -0.65 2.00 2.75 0.00 0.23 -1.30 103.07 106.36 1lfl h GLY 74 Ca 0.25 0.30 -0.01 0.00 0.00 0.00 0.00 47.33 47.87 1lfl h GLY 74 CO -0.05 -0.25 -0.04 1.41 0.00 0.00 0.00 176.54 177.61 1lfl h LEU 75 N -0.62 0.00 -0.62 3.11 4.07 -0.91 -0.54 115.31 119.81 1lfl h LEU 75 Ca -0.03 0.00 -0.10 0.00 0.08 0.00 0.00 57.88 57.83 1lfl h LEU 75 Cb 0.54 0.00 -0.02 0.00 1.08 0.00 0.00 40.66 42.25 1lfl h LEU 75 CO -0.01 0.04 -0.00 0.00 -1.08 0.00 0.00 178.44 177.39 1lfl h ALA 76 N 1.96 0.83 -1.47 1.53 0.00 -0.86 -3.22 119.26 118.03 1lfl h ALA 76 Ca -0.00 -0.32 -0.61 0.00 0.00 0.00 0.00 54.91 53.99 1lfl h ALA 76 Cb 0.07 -0.23 -0.41 0.00 0.00 0.00 0.00 17.79 17.23 1lfl h ALA 76 CO 0.01 0.67 -0.55 0.72 0.00 0.00 0.00 179.25 180.10 1lfl n HIS 77 N -4.17 3.37 0.26 0.00 8.25 -0.54 -4.81 115.22 117.57 1lfl n HIS 77 Ca 0.03 -3.04 0.11 0.00 -0.26 0.00 0.00 57.72 54.57 1lfl n HIS 77 Cb 0.35 -0.19 0.69 0.00 1.12 0.00 0.00 29.99 31.96 1lfl n HIS 77 CO 0.00 0.00 0.00 1.25 0.64 0.00 0.00 176.34 178.23 1lfl h LEU 78 N 2.62 0.00 0.00 2.41 5.85 -1.16 -1.34 115.31 123.70 1lfl h LEU 78 Ca 0.33 0.00 0.00 0.00 0.84 0.00 0.00 57.88 59.05 1lfl h LEU 78 Cb 0.83 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.86 1lfl h LEU 78 CO 0.91 0.13 0.00 0.47 -0.34 0.00 0.00 178.44 179.61 1lfl n ASP 79 N -3.77 0.00 -2.74 1.25 9.92 -1.26 -3.24 116.55 116.70 1lfl n ASP 79 Ca -0.02 -0.02 -0.07 0.00 -0.53 0.00 0.00 54.79 54.15 1lfl n ASP 79 Cb 0.23 -0.24 0.04 0.00 -0.64 0.00 0.00 41.12 40.52 1lfl n ASP 79 CO 0.00 0.00 0.00 -3.20 0.13 0.00 0.00 177.20 174.13 1lfl n ASN 80 N -1.24 -2.85 -0.11 -2.24 5.15 -0.51 -4.96 115.26 108.50 1lfl n ASN 80 Ca 0.08 -3.07 -0.12 0.00 -0.60 0.00 0.00 54.58 50.87 1lfl n ASN 80 Cb 0.11 1.71 -0.00 0.00 -0.53 0.00 0.00 39.78 41.07 1lfl n ASN 80 CO 0.00 0.00 0.00 -0.07 1.40 0.00 0.00 177.26 178.59 1lfl h LEU 81 N 4.12 0.96 -0.77 1.20 3.38 -1.65 -3.19 115.31 119.36 1lfl h LEU 81 Ca -0.12 -0.43 0.03 0.00 0.09 0.00 0.00 57.88 57.46 1lfl h LEU 81 Cb 1.06 -0.27 -0.05 0.00 0.09 0.00 0.00 40.66 41.49 1lfl h LEU 81 CO 0.22 1.21 0.49 0.11 0.09 0.00 0.00 178.44 180.57 1lfl h LYS 82 N 0.75 0.93 -0.25 1.13 1.57 -1.92 -2.17 116.57 116.60 1lfl h LYS 82 Ca 0.07 -0.06 -0.14 0.00 -1.87 0.00 0.00 60.65 58.65 1lfl h LYS 82 Cb 0.94 -0.21 -0.01 0.00 0.08 0.00 0.00 32.23 33.04 1lfl h LYS 82 CO 0.09 0.61 -0.42 0.78 -0.57 0.00 0.00 179.45 179.95 1lfl h GLY 83 N 0.95 0.67 1.11 3.86 0.00 -1.97 -1.32 103.07 106.38 1lfl h GLY 83 Ca 0.31 -0.68 0.02 0.00 0.00 0.00 0.00 47.33 46.98 1lfl h GLY 83 CO -0.11 0.61 0.57 -0.84 0.00 0.00 0.00 176.54 176.77 1lfl h THR 84 N 0.50 1.20 -0.35 4.70 2.02 -1.39 -2.93 112.91 116.66 1lfl h THR 84 Ca 0.04 -0.39 0.00 0.00 0.77 0.00 0.00 66.41 66.83 1lfl h THR 84 Cb 0.93 -0.05 0.00 0.00 -1.74 0.00 0.00 68.15 67.30 1lfl h THR 84 CO 0.08 0.21 0.00 0.49 0.37 0.00 0.00 175.52 176.67 1lfl n PHE 85 N -4.42 0.46 -0.20 3.16 3.01 -0.93 -4.66 117.46 113.89 1lfl n PHE 85 Ca 0.10 -0.37 -0.05 0.00 1.01 0.00 0.00 57.45 58.14 1lfl n PHE 85 Cb 0.05 -0.01 0.01 0.00 -0.01 0.00 0.00 39.48 39.52 1lfl n PHE 85 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1lfl h ALA 86 N 2.74 -0.00 -0.20 4.37 0.00 -1.03 0.19 119.26 125.33 1lfl h ALA 86 Ca 0.00 0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.07 1lfl h ALA 86 Cb 0.76 0.74 -0.01 0.00 0.00 0.00 0.00 17.79 19.28 1lfl h ALA 86 CO 0.00 -0.65 0.10 1.15 0.00 0.00 0.00 179.25 179.85 1lfl h THR 87 N -0.15 1.12 0.00 0.00 2.02 -1.83 -2.55 112.91 111.53 1lfl h THR 87 Ca 0.24 -0.35 -0.02 0.00 0.77 0.00 0.00 66.41 67.05 1lfl h THR 87 Cb 0.54 1.00 -0.00 0.00 -1.74 0.00 0.00 68.15 67.95 1lfl h THR 87 CO -0.67 0.12 -0.07 -0.07 0.37 0.00 0.00 175.52 175.20 1lfl h LEU 88 N 0.20 0.00 -0.20 2.58 3.38 -1.60 -2.54 115.31 117.13 1lfl h LEU 88 Ca 0.07 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.96 1lfl h LEU 88 Cb 0.10 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 40.85 1lfl h LEU 88 CO -0.01 0.07 -0.17 -1.28 0.09 0.00 0.00 178.44 177.15 1lfl h SER 89 N 0.00 0.50 -0.19 -0.43 0.87 -0.24 -2.16 113.55 111.90 1lfl h SER 89 Ca -0.00 -0.46 -0.07 0.00 -1.23 0.00 0.00 61.79 60.03 1lfl h SER 89 Cb 0.20 -0.14 -0.02 0.00 -0.44 0.00 0.00 62.40 62.01 1lfl h SER 89 CO 0.01 0.85 -0.10 -0.33 -0.53 0.00 0.00 176.83 176.73 1lfl h GLU 90 N 0.15 0.55 0.07 2.24 5.08 -1.28 -2.36 114.58 119.04 1lfl h GLU 90 Ca 0.04 -0.15 -0.00 0.00 -1.00 0.00 0.00 59.36 58.24 1lfl h GLU 90 Cb 0.70 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 29.89 1lfl h GLU 90 CO 0.04 0.64 -0.04 1.25 -1.00 0.00 0.00 179.01 179.91 1lfl h LEU 91 N 0.51 -0.08 -2.24 1.33 5.85 -1.43 0.14 115.31 119.38 1lfl h LEU 91 Ca 0.10 -0.31 -0.01 0.00 0.84 0.00 0.00 57.88 58.50 1lfl h LEU 91 Cb 0.48 0.02 -0.00 0.00 0.37 0.00 0.00 40.66 41.53 1lfl h LEU 91 CO 0.03 0.27 -0.03 0.45 -0.34 0.00 0.00 178.44 178.82 1lfl h HIS 92 N -0.46 0.00 0.00 1.25 3.86 -1.30 0.03 115.15 118.54 1lfl h HIS 92 Ca -0.01 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.14 1lfl h HIS 92 Cb 0.39 0.00 -0.01 0.00 1.06 0.00 0.00 27.41 28.85 1lfl h HIS 92 CO 0.04 0.03 -0.98 0.00 0.86 0.00 0.00 177.93 177.89 1lfl h ASP 94 N -1.00 -0.50 0.05 0.00 3.32 -0.79 -1.80 116.42 115.70 1lfl h ASP 94 Ca -0.10 0.02 -0.00 0.00 0.02 0.00 0.00 57.03 56.97 1lfl h ASP 94 Cb 0.89 0.13 0.00 0.00 0.22 0.00 0.00 39.33 40.57 1lfl h ASP 94 CO -0.06 -0.15 -0.02 0.11 -1.72 0.00 0.00 179.24 177.40 1lfl h LYS 95 N -1.02 -0.06 0.00 3.56 1.79 -1.57 -3.38 116.57 115.89 1lfl h LYS 95 Ca -0.06 0.00 -0.03 0.00 -2.18 0.00 0.00 60.65 58.39 1lfl h LYS 95 Cb 0.45 0.01 -0.00 0.00 -1.58 0.00 0.00 32.23 31.11 1lfl h LYS 95 CO 0.10 0.54 -0.58 -0.07 -1.08 0.00 0.00 179.45 178.36 1lfl h LEU 96 N -0.75 0.00 -2.46 2.94 3.38 -1.17 -3.49 115.31 113.76 1lfl h LEU 96 Ca -0.01 0.00 -0.37 0.00 0.09 0.00 0.00 57.88 57.59 1lfl h LEU 96 Cb 0.63 0.00 0.11 0.00 0.09 0.00 0.00 40.66 41.49 1lfl h LEU 96 CO 0.01 0.12 -0.87 1.41 0.09 0.00 0.00 178.44 179.19 1lfl n HIS 97 N -2.93 -2.07 -4.03 1.13 8.25 -0.57 -4.91 115.22 110.08 1lfl n HIS 97 Ca 0.01 0.71 -0.35 0.00 -0.26 0.00 0.00 57.72 57.84 1lfl n HIS 97 Cb 0.59 -4.01 -0.11 0.00 1.12 0.00 0.00 29.99 27.58 1lfl n HIS 97 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1lfl s VAL 98 N -3.51 4.53 -0.19 1.59 1.01 0.47 -4.97 120.40 119.32 1lfl s VAL 98 Ca 0.29 -0.12 -0.29 0.00 0.00 0.00 0.00 61.98 61.86 1lfl s VAL 98 Cb -0.08 -3.05 -0.04 0.00 0.00 0.00 0.00 36.38 33.21 1lfl s VAL 98 CO 0.81 0.44 1.90 -0.62 0.00 0.00 0.00 175.10 177.63 1lfl s ASP 99 N 0.62 6.01 0.60 3.32 3.68 -1.26 -4.69 116.67 124.95 1lfl s ASP 99 Ca 0.02 1.83 0.28 0.00 2.13 0.00 0.00 52.55 56.82 1lfl s ASP 99 Cb -0.13 -2.52 1.38 0.00 -1.45 0.00 0.00 42.92 40.19 1lfl s ASP 99 CO 0.02 -1.53 1.78 -0.65 0.13 0.00 0.00 175.17 174.92 1lfl h PRO 100 N 12.49 0.00 -0.95 4.34 0.11 -1.95 -1.25 132.00 144.78 1lfl h PRO 100 Ca -0.39 0.00 0.16 0.00 0.11 0.00 0.00 66.00 65.88 1lfl h PRO 100 Cb 1.20 0.00 -0.08 0.00 0.11 0.00 0.00 31.00 32.23 1lfl h PRO 100 CO 0.98 0.00 0.60 1.49 -0.21 0.00 0.00 178.00 180.87 1lfl h GLU 101 N 0.00 0.74 0.00 1.05 4.57 -1.98 0.77 114.58 119.73 1lfl h GLU 101 Ca 0.23 -0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.37 1lfl h GLU 101 Cb 1.42 -0.17 0.00 0.00 -0.16 0.00 0.00 28.75 29.85 1lfl h GLU 101 CO -0.00 0.49 0.00 -0.91 -1.18 0.00 0.00 179.01 177.41 1lfl h ASN 102 N 0.77 0.00 0.25 1.04 2.35 -1.62 0.31 115.58 118.68 1lfl h ASN 102 Ca 0.50 0.00 -0.16 0.00 -0.55 0.00 0.00 56.30 56.09 1lfl h ASN 102 Cb 0.75 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 39.11 1lfl h ASN 102 CO -0.26 0.00 -0.61 -0.26 -1.65 0.00 0.00 177.43 174.65 1lfl h PHE 103 N 0.00 0.45 -0.22 1.19 0.04 -1.02 -0.35 116.94 117.04 1lfl h PHE 103 Ca 0.00 -0.17 -0.03 0.00 2.80 0.00 0.00 57.97 60.57 1lfl h PHE 103 Cb 0.26 -0.08 -0.01 0.00 2.20 0.00 0.00 35.95 38.32 1lfl h PHE 103 CO 0.00 0.87 0.03 0.00 -0.60 0.00 0.00 178.31 178.61 1lfl h ARG 104 N 0.26 0.37 -0.47 1.51 3.08 -0.93 -1.06 114.38 117.15 1lfl h ARG 104 Ca -0.01 -0.10 -0.01 0.00 0.07 0.00 0.00 59.98 59.94 1lfl h ARG 104 Cb 1.14 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 31.12 1lfl h ARG 104 CO 0.10 0.52 0.27 -0.07 -1.07 0.00 0.00 179.97 179.72 1lfl h LEU 105 N 0.17 0.57 -1.53 3.04 3.38 -1.32 -2.17 115.31 117.45 1lfl h LEU 105 Ca 0.07 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 57.98 1lfl h LEU 105 Cb 0.33 -0.14 -0.03 0.00 0.09 0.00 0.00 40.66 40.91 1lfl h LEU 105 CO 0.01 0.48 0.33 0.25 0.09 0.00 0.00 178.44 179.60 1lfl h LEU 106 N 0.62 0.55 -0.33 1.67 5.85 -0.88 -1.00 115.31 121.79 1lfl h LEU 106 Ca 0.17 -0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.87 1lfl h LEU 106 Cb 0.02 -0.13 -0.02 0.00 0.37 0.00 0.00 40.66 40.90 1lfl h LEU 106 CO -0.03 0.39 0.18 1.23 -0.34 0.00 0.00 178.44 179.86 1lfl h GLY 107 N 0.64 0.49 1.01 3.75 0.00 -0.56 -0.60 103.07 107.80 1lfl h GLY 107 Ca 0.19 -0.23 -0.11 0.00 0.00 0.00 0.00 47.33 47.18 1lfl h GLY 107 CO -0.05 0.22 -0.22 3.43 0.00 0.00 0.00 176.54 179.93 1lfl h ASN 108 N 0.41 0.82 -0.43 0.19 2.35 -1.06 -2.25 115.58 115.61 1lfl h ASN 108 Ca 0.12 -0.42 -0.01 0.00 -0.55 0.00 0.00 56.30 55.44 1lfl h ASN 108 Cb 0.07 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.19 1lfl h ASN 108 CO -0.02 1.07 0.25 0.58 -1.65 0.00 0.00 177.43 177.66 1lfl h VAL 109 N 0.59 1.14 -0.01 2.81 2.07 -1.10 -0.81 116.25 120.93 1lfl h VAL 109 Ca 0.08 -0.35 -0.00 0.00 0.82 0.00 0.00 66.70 67.25 1lfl h VAL 109 Cb 0.77 0.53 -0.00 0.00 -1.52 0.00 0.00 31.29 31.07 1lfl h VAL 109 CO 0.06 0.15 0.01 0.25 0.02 0.00 0.00 177.57 178.06 1lfl h LEU 110 N 0.62 0.02 -0.63 2.57 5.85 -0.79 0.62 115.31 123.58 1lfl h LEU 110 Ca 0.16 -0.12 0.04 0.00 0.84 0.00 0.00 57.88 58.81 1lfl h LEU 110 Cb 0.01 -0.00 -0.05 0.00 0.37 0.00 0.00 40.66 40.99 1lfl h LEU 110 CO -0.03 0.13 0.36 0.58 -0.34 0.00 0.00 178.44 179.14 1lfl h VAL 111 N -0.10 1.01 -0.11 1.05 2.07 -0.81 0.14 116.25 119.50 1lfl h VAL 111 Ca 0.00 -0.24 0.01 0.00 0.82 0.00 0.00 66.70 67.30 1lfl h VAL 111 Cb 0.12 0.26 -0.01 0.00 -1.52 0.00 0.00 31.29 30.14 1lfl h VAL 111 CO -0.00 0.13 0.03 0.00 0.02 0.00 0.00 177.57 177.75 1lfl h VAL 113 N 0.08 1.11 -0.01 0.00 2.07 0.42 -0.02 116.25 119.90 1lfl h VAL 113 Ca 0.05 -0.30 -0.16 0.00 0.82 0.00 0.00 66.70 67.11 1lfl h VAL 113 Cb 0.03 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 29.95 1lfl h VAL 113 CO -0.05 0.16 -0.74 -0.07 0.02 0.00 0.00 177.57 176.89 1lfl h LEU 114 N 0.86 0.10 -0.59 2.57 3.38 -0.60 -1.45 115.31 119.59 1lfl h LEU 114 Ca 0.28 -0.07 -0.15 0.00 0.09 0.00 0.00 57.88 58.03 1lfl h LEU 114 Cb 0.06 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 1lfl h LEU 114 CO -0.08 0.80 -0.55 0.00 0.09 0.00 0.00 178.44 178.69 1lfl h ALA 115 N 1.20 0.77 -0.02 1.53 0.00 -0.57 0.11 119.26 122.28 1lfl h ALA 115 Ca -0.01 -0.51 -0.14 0.00 0.00 0.00 0.00 54.91 54.25 1lfl h ALA 115 Cb 1.30 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 1lfl h ALA 115 CO 0.10 0.69 -0.62 1.25 0.00 0.00 0.00 179.25 180.68 1lfl h HIS 116 N 0.34 0.09 0.12 0.00 -0.00 -0.92 0.16 115.15 114.95 1lfl h HIS 116 Ca 0.01 -0.04 -0.27 0.00 -0.00 0.00 0.00 60.37 60.07 1lfl h HIS 116 Cb 1.07 -0.02 0.01 0.00 -0.00 0.00 0.00 27.41 28.47 1lfl h HIS 116 CO 0.04 0.67 -1.22 1.25 -0.00 0.00 0.00 177.93 178.67 1lfl h HIS 117 N 0.05 0.51 0.00 5.26 6.17 -0.92 -3.37 115.15 122.85 1lfl h HIS 117 Ca -0.01 -0.37 0.00 0.00 0.71 0.00 0.00 60.37 60.71 1lfl h HIS 117 Cb 1.10 -0.02 0.00 0.00 2.52 0.00 0.00 27.41 31.01 1lfl h HIS 117 CO 0.01 1.27 -0.71 1.19 0.71 0.00 0.00 177.93 180.40 1lfl n PHE 118 N -3.56 0.00 -1.53 5.26 3.01 0.34 -5.07 117.46 115.91 1lfl n PHE 118 Ca -0.08 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.38 1lfl n PHE 118 Cb 1.01 -0.06 0.00 0.00 -0.01 0.00 0.00 39.48 40.42 1lfl n PHE 118 CO 0.00 0.00 0.00 0.41 1.01 0.00 0.00 176.76 178.18 1lfl n GLY 119 N 1.42 3.36 0.34 1.37 0.00 0.57 -2.46 105.19 109.79 1lfl n GLY 119 Ca 0.01 -0.18 0.18 0.00 0.00 0.00 0.00 46.02 46.03 1lfl n GLY 119 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1lfl h LYS 120 N 0.00 0.00 0.00 1.61 2.10 -1.98 0.21 116.57 118.51 1lfl h LYS 120 Ca 0.00 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.60 1lfl h LYS 120 Cb 0.00 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1lfl h LYS 120 CO 0.00 0.00 -0.23 1.49 -2.00 0.00 0.00 179.45 178.71 1lfl h GLU 121 N 0.00 0.00 -4.13 0.07 4.81 -1.87 -3.24 114.58 110.22 1lfl h GLU 121 Ca 0.03 0.00 -0.73 0.00 -0.13 0.00 0.00 59.36 58.53 1lfl h GLU 121 Cb 0.51 0.00 -0.10 0.00 0.63 0.00 0.00 28.75 29.79 1lfl h GLU 121 CO -0.00 0.23 2.40 0.34 -0.73 0.00 0.00 179.01 181.25 1lfl n PHE 122 N -4.03 3.61 -1.26 0.92 7.35 0.74 -4.96 117.46 119.83 1lfl n PHE 122 Ca -0.02 -2.93 -0.29 0.00 -0.76 0.00 0.00 57.45 53.45 1lfl n PHE 122 Cb 0.30 -2.30 0.16 0.00 0.35 0.00 0.00 39.48 37.99 1lfl n PHE 122 CO 0.00 0.00 0.00 0.95 -0.76 0.00 0.00 176.76 176.95 1lfl s THR 123 N 2.08 2.26 0.22 -2.13 -4.23 -1.23 -4.73 115.64 107.88 1lfl s THR 123 Ca 0.45 0.09 -0.07 0.00 -1.18 0.00 0.00 61.69 60.97 1lfl s THR 123 Cb 0.09 -2.63 0.17 0.00 1.34 0.00 0.00 72.50 71.47 1lfl s THR 123 CO -0.02 -0.11 1.77 -0.65 -0.54 0.00 0.00 174.62 175.07 1lfl h PRO 124 N -1.70 0.54 -0.36 3.99 0.11 -1.93 -0.86 132.00 131.79 1lfl h PRO 124 Ca -0.52 -0.03 -0.05 0.00 0.11 0.00 0.00 66.00 65.50 1lfl h PRO 124 Cb 1.32 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 32.29 1lfl h PRO 124 CO 0.58 0.36 0.01 -1.35 -0.21 0.00 0.00 178.00 177.38 1lfl h PRO 125 N 0.56 0.56 -0.17 1.05 0.11 -1.99 -1.10 132.00 131.02 1lfl h PRO 125 Ca 0.34 -0.12 -0.08 0.00 0.11 0.00 0.00 66.00 66.25 1lfl h PRO 125 Cb 0.38 -0.08 -0.00 0.00 0.11 0.00 0.00 31.00 31.41 1lfl h PRO 125 CO -0.28 0.58 -0.22 0.28 -0.21 0.00 0.00 178.00 178.15 1lfl h VAL 126 N 0.53 1.35 0.01 3.15 2.07 -1.70 -2.39 116.25 119.28 1lfl h VAL 126 Ca 0.11 -1.42 0.03 0.00 0.82 0.00 0.00 66.70 66.24 1lfl h VAL 126 Cb 0.34 1.88 -0.04 0.00 -1.52 0.00 0.00 31.29 31.94 1lfl h VAL 126 CO 0.01 0.42 -0.23 -0.61 0.02 0.00 0.00 177.57 177.18 1lfl h GLN 127 N 0.08 -0.36 -0.71 1.57 4.15 -1.01 -0.71 115.11 118.13 1lfl h GLN 127 Ca 0.02 0.02 0.16 0.00 0.77 0.00 0.00 58.65 59.62 1lfl h GLN 127 Cb 0.78 0.08 -0.12 0.00 0.21 0.00 0.00 27.48 28.43 1lfl h GLN 127 CO 0.05 -0.24 0.06 0.00 -1.93 0.00 0.00 178.83 176.77 1lfl h ALA 128 N 0.47 0.78 -0.73 3.38 0.00 -1.13 0.24 119.26 122.26 1lfl h ALA 128 Ca 0.06 0.20 -0.06 0.00 0.00 0.00 0.00 54.91 55.11 1lfl h ALA 128 Cb 0.45 0.33 -0.03 0.00 0.00 0.00 0.00 17.79 18.54 1lfl h ALA 128 CO -0.20 -0.39 0.24 0.00 0.00 0.00 0.00 179.25 178.89 1lfl h ALA 129 N 1.63 0.96 -0.06 0.00 0.00 -0.86 -2.58 119.26 118.35 1lfl h ALA 129 Ca 0.39 -0.22 -0.06 0.00 0.00 0.00 0.00 54.91 55.02 1lfl h ALA 129 Cb 0.66 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.16 1lfl h ALA 129 CO -0.58 0.63 -0.25 1.88 0.00 0.00 0.00 179.25 180.94 1lfl h TYR 130 N 1.08 0.10 -0.68 0.00 0.05 0.81 -2.28 116.97 116.05 1lfl h TYR 130 Ca 0.24 -0.02 -0.07 0.00 0.05 0.00 0.00 58.73 58.94 1lfl h TYR 130 Cb 0.29 -0.03 -0.03 0.00 1.01 0.00 0.00 36.73 37.98 1lfl h TYR 130 CO 0.02 0.34 0.16 1.96 -1.05 0.00 0.00 178.16 179.60 1lfl h GLN 131 N 0.09 1.08 -0.33 4.88 1.08 -0.31 -0.57 115.11 121.03 1lfl h GLN 131 Ca 0.01 -0.26 -0.06 0.00 -1.45 0.00 0.00 58.65 56.90 1lfl h GLN 131 Cb 0.49 -0.15 -0.01 0.00 -0.05 0.00 0.00 27.48 27.76 1lfl h GLN 131 CO 0.03 0.96 -0.01 0.87 -0.95 0.00 0.00 178.83 179.73 1lfl h LYS 132 N 1.03 0.59 0.17 1.46 1.57 -1.22 -1.13 116.57 119.03 1lfl h LYS 132 Ca 0.22 -0.19 -0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1lfl h LYS 132 Cb 0.36 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.62 1lfl h LYS 132 CO 0.00 0.72 -0.10 0.28 -0.57 0.00 0.00 179.45 179.78 1lfl h VAL 133 N 0.38 0.78 0.00 0.50 2.07 -1.08 0.63 116.25 119.53 1lfl h VAL 133 Ca 0.09 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.58 1lfl h VAL 133 Cb 0.47 0.78 -0.00 0.00 -1.52 0.00 0.00 31.29 31.01 1lfl h VAL 133 CO 0.02 0.00 -0.14 -0.37 0.02 0.00 0.00 177.57 177.10 1lfl h VAL 134 N -0.27 0.72 0.12 2.57 -1.51 -1.10 0.67 116.25 117.46 1lfl h VAL 134 Ca -0.02 -0.56 -0.01 0.00 -1.23 0.00 0.00 66.70 64.89 1lfl h VAL 134 Cb 0.22 1.34 0.00 0.00 -2.13 0.00 0.00 31.29 30.73 1lfl h VAL 134 CO 0.02 0.14 -0.06 0.00 -1.23 0.00 0.00 177.57 176.44 1lfl h ALA 135 N 1.86 -0.16 -0.28 5.19 0.00 -0.58 -2.26 119.26 123.03 1lfl h ALA 135 Ca -0.00 -0.25 0.05 0.00 0.00 0.00 0.00 54.91 54.70 1lfl h ALA 135 Cb 0.33 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.14 1lfl h ALA 135 CO 0.02 -0.26 0.00 0.78 0.00 0.00 0.00 179.25 179.80 1lfl h GLY 136 N -0.82 0.27 -0.05 0.00 0.00 -0.65 -0.71 103.07 101.10 1lfl h GLY 136 Ca -0.02 0.03 0.14 0.00 0.00 0.00 0.00 47.33 47.48 1lfl h GLY 136 CO 0.03 -0.05 0.06 -2.08 0.00 0.00 0.00 176.54 174.50 1lfl h VAL 137 N 0.09 0.51 -0.16 4.60 2.07 -0.91 0.12 116.25 122.55 1lfl h VAL 137 Ca 0.13 -0.06 -0.08 0.00 0.82 0.00 0.00 66.70 67.51 1lfl h VAL 137 Cb 0.17 0.32 -0.01 0.00 -1.52 0.00 0.00 31.29 30.25 1lfl h VAL 137 CO -0.22 0.03 -0.24 0.00 0.02 0.00 0.00 177.57 177.16 1lfl h ALA 138 N 1.57 1.29 -0.44 1.67 0.00 -0.73 -0.14 119.26 122.47 1lfl h ALA 138 Ca 0.35 -0.30 -0.11 0.00 0.00 0.00 0.00 54.91 54.85 1lfl h ALA 138 Cb 0.58 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1lfl h ALA 138 CO -0.51 0.48 -0.14 -0.91 0.00 0.00 0.00 179.25 178.17 1lfl h ASN 139 N 0.27 0.89 -0.07 0.00 2.35 0.60 -2.85 115.58 116.76 1lfl h ASN 139 Ca 0.04 -0.37 0.00 0.00 -0.55 0.00 0.00 56.30 55.42 1lfl h ASN 139 Cb 0.58 -0.24 -0.00 0.00 0.05 0.00 0.00 38.32 38.70 1lfl h ASN 139 CO 0.04 1.06 0.05 0.00 -1.65 0.00 0.00 177.43 176.92 1lfl h ALA 140 N 0.86 0.09 0.00 -0.83 0.00 -0.49 0.23 119.26 119.12 1lfl h ALA 140 Ca 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1lfl h ALA 140 Cb 0.69 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 18.45 1lfl h ALA 140 CO 0.05 -0.41 0.00 1.28 0.00 0.00 0.00 179.25 180.17 1lfl n LEU 141 N -5.03 0.00 -0.00 0.00 4.77 -0.11 -1.97 117.00 114.66 1lfl n LEU 141 Ca -0.06 0.01 0.01 0.00 -0.03 0.00 0.00 56.01 55.94 1lfl n LEU 141 Cb 0.04 -0.01 -0.01 0.00 -2.33 0.00 0.00 43.42 41.11 1lfl n LEU 141 CO 0.33 -0.01 -0.50 0.00 -1.33 0.00 0.00 177.39 175.89 1lfl n ALA 142 N -1.01 2.04 0.25 -1.18 0.00 -0.59 -4.66 120.51 115.36 1lfl n ALA 142 Ca 0.08 -0.03 0.16 0.00 0.00 0.00 0.00 53.44 53.66 1lfl n ALA 142 Cb 0.04 -0.04 0.72 0.00 0.00 0.00 0.00 19.45 20.17 1lfl n ALA 142 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 1lfl h HIS 143 N 0.00 0.00 -0.34 0.00 6.17 0.07 -1.28 115.15 119.77 1lfl h HIS 143 Ca 0.00 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.08 1lfl h HIS 143 Cb 0.05 0.00 0.00 0.00 2.52 0.00 0.00 27.41 29.98 1lfl h HIS 143 CO 0.00 0.00 0.00 1.63 0.71 0.00 0.00 177.93 180.27 1lfl n LYS 144 N -3.10 2.37 -2.21 5.26 4.76 -1.26 -4.97 118.16 119.00 1lfl n LYS 144 Ca 0.02 -2.17 -0.37 0.00 -2.87 0.00 0.00 58.31 52.92 1lfl n LYS 144 Cb 0.54 -1.47 -0.00 0.00 -1.84 0.00 0.00 35.03 32.26 1lfl n LYS 144 CO 0.00 0.00 0.00 0.71 -1.37 0.00 0.00 177.40 176.74 1lfl s TYR 145 N -1.43 2.81 0.00 2.13 2.02 -0.49 -4.80 117.35 117.60 1lfl s TYR 145 Ca 0.35 1.52 0.00 0.00 -0.37 0.00 0.00 57.07 58.57 1lfl s TYR 145 Cb 0.21 -3.41 0.00 0.00 -0.40 0.00 0.00 41.96 38.36 1lfl s TYR 145 CO 0.29 -1.63 0.00 -2.39 -1.57 0.00 0.00 175.55 170.25