#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k2h n SER 2 N 0.00 6.60 -0.29 1.61 2.88 -1.26 -4.59 113.62 118.57 1k2h n SER 2 Ca 0.00 -2.95 -0.06 0.00 -1.33 0.00 0.00 58.87 54.53 1k2h n SER 2 Cb 0.00 -1.33 0.07 0.00 -0.75 0.00 0.00 64.21 62.20 1k2h n SER 2 CO 0.00 0.00 0.00 -0.08 -1.23 0.00 0.00 175.04 173.73 1k2h h GLU 3 N 3.43 1.20 -0.63 -1.46 4.57 -2.07 -2.94 114.58 116.67 1k2h h GLU 3 Ca 0.43 -0.22 -0.07 0.00 -1.18 0.00 0.00 59.36 58.32 1k2h h GLU 3 Cb 0.83 -0.19 -0.03 0.00 -0.16 0.00 0.00 28.75 29.20 1k2h h GLU 3 CO 0.88 0.97 0.13 1.25 -1.18 0.00 0.00 179.01 181.07 1k2h h LEU 4 N 1.17 0.96 -1.01 1.64 5.85 -2.01 -2.79 115.31 119.12 1k2h h LEU 4 Ca 0.27 -0.20 0.01 0.00 0.84 0.00 0.00 57.88 58.79 1k2h h LEU 4 Cb 0.23 -0.25 -0.05 0.00 0.37 0.00 0.00 40.66 40.96 1k2h h LEU 4 CO -0.02 0.94 0.67 -0.08 -0.34 0.00 0.00 178.44 179.60 1k2h h GLU 5 N 0.96 1.32 -0.82 1.25 4.22 -1.89 -2.32 114.58 117.29 1k2h h GLU 5 Ca 0.20 -0.08 -0.04 0.00 0.08 0.00 0.00 59.36 59.52 1k2h h GLU 5 Cb 0.37 -0.30 -0.04 0.00 0.50 0.00 0.00 28.75 29.29 1k2h h GLU 5 CO 0.00 0.87 0.37 1.15 -2.18 0.00 0.00 179.01 179.22 1k2h h THR 6 N 1.36 1.26 -0.16 0.32 2.02 -1.47 -2.45 112.91 113.79 1k2h h THR 6 Ca 0.37 -0.77 -0.05 0.00 0.77 0.00 0.00 66.41 66.72 1k2h h THR 6 Cb -0.15 0.24 -0.00 0.00 -1.74 0.00 0.00 68.15 66.49 1k2h h THR 6 CO -0.08 0.32 -0.10 0.00 0.37 0.00 0.00 175.52 176.03 1k2h h ALA 7 N 1.20 0.23 -0.78 6.16 0.00 -1.30 -2.93 119.26 121.83 1k2h h ALA 7 Ca 0.28 -0.29 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1k2h h ALA 7 Cb 0.16 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.86 1k2h h ALA 7 CO -0.03 0.06 0.43 1.98 0.00 0.00 0.00 179.25 181.70 1k2h h MET 8 N 0.01 1.08 -1.00 0.00 1.85 -1.39 -1.46 114.93 114.02 1k2h h MET 8 Ca 0.03 -0.12 0.01 0.00 -0.61 0.00 0.00 59.70 59.01 1k2h h MET 8 Cb 0.60 -0.22 -0.05 0.00 0.43 0.00 0.00 31.60 32.37 1k2h h MET 8 CO 0.03 0.79 0.66 1.49 -0.40 0.00 0.00 176.91 179.47 1k2h h GLU 9 N 1.09 1.32 -0.53 0.39 4.81 -1.41 -0.17 114.58 120.08 1k2h h GLU 9 Ca 0.28 -0.08 -0.04 0.00 -0.13 0.00 0.00 59.36 59.38 1k2h h GLU 9 Cb 0.02 -0.30 -0.02 0.00 0.63 0.00 0.00 28.75 29.08 1k2h h GLU 9 CO -0.05 0.87 0.16 1.15 -0.73 0.00 0.00 179.01 180.41 1k2h h THR 10 N 1.36 1.21 -1.01 0.32 2.02 -1.11 -2.55 112.91 113.15 1k2h h THR 10 Ca 0.37 -0.73 0.01 0.00 0.77 0.00 0.00 66.41 66.83 1k2h h THR 10 Cb -0.15 0.64 -0.05 0.00 -1.74 0.00 0.00 68.15 66.85 1k2h h THR 10 CO -0.08 0.27 0.67 -0.07 0.37 0.00 0.00 175.52 176.68 1k2h h LEU 11 N 0.76 1.15 -0.78 2.58 4.07 -0.17 -1.95 115.31 120.98 1k2h h LEU 11 Ca 0.17 -0.03 0.01 0.00 0.08 0.00 0.00 57.88 58.11 1k2h h LEU 11 Cb 0.24 -0.28 -0.04 0.00 1.08 0.00 0.00 40.66 41.65 1k2h h LEU 11 CO -0.01 0.83 0.51 0.40 -1.08 0.00 0.00 178.44 179.09 1k2h h ILE 12 N 1.35 1.20 -0.95 1.22 2.04 -1.06 -2.34 117.51 118.97 1k2h h ILE 12 Ca 0.37 -0.38 -0.01 0.00 1.00 0.00 0.00 64.86 65.85 1k2h h ILE 12 Cb -0.14 0.07 -0.05 0.00 -0.74 0.00 0.00 36.82 35.96 1k2h h ILE 12 CO -0.09 0.20 0.57 -1.13 0.00 0.00 0.00 178.15 177.71 1k2h h ASN 13 N 1.05 1.15 -0.10 1.72 -0.73 -1.32 -2.73 115.58 114.62 1k2h h ASN 13 Ca 0.28 -0.07 -0.14 0.00 1.87 0.00 0.00 56.30 58.25 1k2h h ASN 13 Cb -0.11 -0.29 -0.01 0.00 0.27 0.00 0.00 38.32 38.18 1k2h h ASN 13 CO -0.06 0.88 -0.39 0.58 -0.37 0.00 0.00 177.43 178.07 1k2h h VAL 14 N 1.31 1.29 -1.00 2.57 2.07 -1.12 -2.73 116.25 118.64 1k2h h VAL 14 Ca 0.34 -1.56 0.17 0.00 0.82 0.00 0.00 66.70 66.48 1k2h h VAL 14 Cb -0.06 1.51 -0.10 0.00 -1.52 0.00 0.00 31.29 31.13 1k2h h VAL 14 CO -0.06 0.50 0.62 -0.26 0.02 0.00 0.00 177.57 178.38 1k2h h PHE 15 N 0.51 1.09 -0.15 1.57 0.04 -1.11 1.01 116.94 119.90 1k2h h PHE 15 Ca 0.05 0.03 -0.02 0.00 2.80 0.00 0.00 57.97 60.83 1k2h h PHE 15 Cb 0.90 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 38.71 1k2h h PHE 15 CO 0.04 0.29 -0.01 1.25 -0.60 0.00 0.00 178.31 179.28 1k2h h HIS 16 N 0.82 0.20 0.13 -0.55 2.76 -1.44 0.35 115.15 117.43 1k2h h HIS 16 Ca 0.56 -0.01 0.02 0.00 -2.20 0.00 0.00 60.37 58.74 1k2h h HIS 16 Cb 0.80 -0.06 -0.04 0.00 1.55 0.00 0.00 27.41 29.65 1k2h h HIS 16 CO -0.00 0.23 -0.42 0.00 -1.30 0.00 0.00 177.93 176.43 1k2h h ALA 17 N 1.79 -0.75 0.13 5.26 0.00 0.11 2.98 119.26 128.79 1k2h h ALA 17 Ca 0.05 -0.08 -0.22 0.00 0.00 0.00 0.00 54.91 54.66 1k2h h ALA 17 Cb 0.16 0.70 0.02 0.00 0.00 0.00 0.00 17.79 18.67 1k2h h ALA 17 CO 0.00 -0.99 -0.94 0.45 0.00 0.00 0.00 179.25 177.78 1k2h h HIS 18 N -0.66 0.69 0.00 0.00 3.86 -1.52 -3.31 115.15 114.21 1k2h h HIS 18 Ca 0.02 -0.47 -0.00 0.00 -1.16 0.00 0.00 60.37 58.76 1k2h h HIS 18 Cb 0.68 -0.04 -0.00 0.00 1.06 0.00 0.00 27.41 29.11 1k2h h HIS 18 CO -0.36 1.34 -0.01 0.66 0.86 0.00 0.00 177.93 180.42 1k2h h SER 19 N -0.17 0.00 -0.68 2.45 4.64 -0.85 -3.22 113.55 115.72 1k2h h SER 19 Ca -0.16 0.00 0.06 0.00 -0.47 0.00 0.00 61.79 61.22 1k2h h SER 19 Cb 1.71 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.75 1k2h h SER 19 CO 0.18 0.01 0.45 1.23 -0.87 0.00 0.00 176.83 177.83 1k2h h GLY 20 N 3.04 0.88 1.84 -0.77 0.00 0.53 0.31 103.07 108.91 1k2h h GLY 20 Ca -0.00 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 47.05 1k2h h GLY 20 CO 0.00 0.22 0.00 1.17 0.00 0.00 0.00 176.54 177.93 1k2h n LYS 21 N -4.48 0.09 -3.97 4.80 0.00 -1.22 -4.62 118.16 108.77 1k2h n LYS 21 Ca 0.10 0.19 -0.36 0.00 0.00 0.00 0.00 58.31 58.24 1k2h n LYS 21 Cb 0.22 -1.50 -0.07 0.00 0.00 0.00 0.00 35.03 33.68 1k2h n LYS 21 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.40 176.19 1k2h s GLU 22 N -2.84 3.50 0.24 1.64 2.02 0.11 -4.99 118.70 118.37 1k2h s GLU 22 Ca 0.11 -0.21 -0.05 0.00 0.02 0.00 0.00 54.97 54.83 1k2h s GLU 22 Cb 0.11 -3.15 0.38 0.00 0.10 0.00 0.00 34.13 31.57 1k2h s GLU 22 CO 0.28 0.66 1.80 0.78 0.02 0.00 0.00 175.26 178.80 1k2h h GLY 23 N 5.38 1.21 -4.34 -1.39 0.00 -1.82 -3.39 103.07 98.73 1k2h h GLY 23 Ca -0.51 -0.29 -0.55 0.00 0.00 0.00 0.00 47.33 45.99 1k2h h GLY 23 CO 0.61 0.11 0.09 0.99 0.00 0.00 0.00 176.54 178.34 1k2h s ASP 24 N -5.58 7.26 0.00 0.19 1.01 -1.26 -4.93 116.67 113.35 1k2h s ASP 24 Ca -0.12 1.49 0.23 0.00 0.71 0.00 0.00 52.55 54.85 1k2h s ASP 24 Cb 0.19 -2.44 1.02 0.00 1.01 0.00 0.00 42.92 42.69 1k2h s ASP 24 CO 0.78 0.24 1.74 0.29 0.21 0.00 0.00 175.17 178.42 1k2h n LYS 25 N 1.65 0.08 -1.27 8.23 4.01 -1.26 -4.80 118.16 124.79 1k2h n LYS 25 Ca -0.08 0.10 -0.35 0.00 -0.51 0.00 0.00 58.31 57.47 1k2h n LYS 25 Cb 0.49 -1.50 0.09 0.00 -0.51 0.00 0.00 35.03 33.61 1k2h n LYS 25 CO 0.00 0.00 0.00 2.48 -1.11 0.00 0.00 177.40 178.77 1k2h n TYR 26 N -1.45 0.38 0.00 2.13 4.11 -1.26 -4.85 117.16 116.21 1k2h n TYR 26 Ca 0.07 0.38 0.00 0.00 -0.00 0.00 0.00 57.90 58.35 1k2h n TYR 26 Cb 0.25 -2.04 0.00 0.00 -0.00 0.00 0.00 39.34 37.55 1k2h n TYR 26 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.86 178.03 1k2h n LYS 27 N -1.85 0.00 -3.13 -3.48 3.00 -0.96 -4.79 118.16 106.96 1k2h n LYS 27 Ca 0.12 0.00 0.00 0.00 -0.00 0.00 0.00 58.31 58.43 1k2h n LYS 27 Cb 0.50 -0.33 0.00 0.00 0.00 0.00 0.00 35.03 35.20 1k2h n LYS 27 CO 0.00 0.00 0.00 1.47 0.00 0.00 0.00 177.40 178.87 1k2h n LEU 28 N 0.00 0.00 -4.64 3.14 -0.00 -1.20 -4.67 117.00 109.63 1k2h n LEU 28 Ca 0.00 0.00 -0.40 0.00 -0.00 0.00 0.00 56.01 55.61 1k2h n LEU 28 Cb 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 43.42 43.44 1k2h n LEU 28 CO 0.00 0.00 0.66 -1.54 -0.00 0.00 0.00 177.39 176.51 1k2h n SER 29 N 0.38 1.49 -0.32 1.45 3.41 -1.26 -2.73 113.62 116.04 1k2h n SER 29 Ca 0.00 0.99 0.04 0.00 -0.26 0.00 0.00 58.87 59.64 1k2h n SER 29 Cb 0.00 -1.40 0.18 0.00 -0.26 0.00 0.00 64.21 62.73 1k2h n SER 29 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1k2h h LYS 30 N 1.40 0.90 -0.16 4.33 1.57 -1.38 -0.08 116.57 123.16 1k2h h LYS 30 Ca -0.46 -0.05 0.00 0.00 -1.87 0.00 0.00 60.65 58.26 1k2h h LYS 30 Cb 1.33 -0.20 -0.01 0.00 0.08 0.00 0.00 32.23 33.43 1k2h h LYS 30 CO 0.56 0.60 0.10 -0.22 -0.57 0.00 0.00 179.45 179.92 1k2h h LYS 31 N 0.93 0.21 0.00 3.15 1.63 0.32 -2.23 116.57 120.57 1k2h h LYS 31 Ca 0.42 -0.01 -0.09 0.00 -0.85 0.00 0.00 60.65 60.12 1k2h h LYS 31 Cb 0.34 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 31.91 1k2h h LYS 31 CO -0.23 0.14 -0.42 1.49 -3.45 0.00 0.00 179.45 176.98 1k2h h GLU 32 N 0.21 0.00 -1.01 1.90 4.57 -1.72 -3.08 114.58 115.45 1k2h h GLU 32 Ca 0.06 0.00 0.01 0.00 -1.18 0.00 0.00 59.36 58.25 1k2h h GLU 32 Cb -0.02 0.00 -0.05 0.00 -0.16 0.00 0.00 28.75 28.52 1k2h h GLU 32 CO -0.01 0.42 0.67 1.25 -1.18 0.00 0.00 179.01 180.15 1k2h h LEU 33 N 0.00 1.15 0.00 1.64 6.46 -0.43 -1.49 115.31 122.64 1k2h h LEU 33 Ca -0.00 -0.03 -0.04 0.00 -0.12 0.00 0.00 57.88 57.68 1k2h h LEU 33 Cb 1.01 -0.29 0.00 0.00 -0.73 0.00 0.00 40.66 40.66 1k2h h LEU 33 CO 0.05 0.83 -0.17 0.50 -0.62 0.00 0.00 178.44 179.03 1k2h h LYS 34 N 1.36 0.11 -0.75 1.25 1.63 -1.37 -2.66 116.57 116.15 1k2h h LYS 34 Ca 0.37 -0.13 -0.02 0.00 -0.85 0.00 0.00 60.65 60.03 1k2h h LYS 34 Cb -0.15 0.04 -0.04 0.00 -0.60 0.00 0.00 32.23 31.48 1k2h h LYS 34 CO -0.08 0.89 0.40 -0.44 -3.45 0.00 0.00 179.45 176.77 1k2h h ASP 35 N -0.61 0.93 0.45 4.20 3.32 -1.52 -1.00 116.42 122.20 1k2h h ASP 35 Ca -0.02 -0.08 -0.02 0.00 0.02 0.00 0.00 57.03 56.92 1k2h h ASP 35 Cb 0.95 -0.24 0.00 0.00 0.22 0.00 0.00 39.33 40.27 1k2h h ASP 35 CO 0.03 0.76 -0.22 0.25 -1.72 0.00 0.00 179.24 178.34 1k2h h LEU 36 N 1.04 -0.52 -0.37 1.55 5.85 -1.34 -2.76 115.31 118.77 1k2h h LEU 36 Ca 0.26 -0.08 -0.17 0.00 0.84 0.00 0.00 57.88 58.74 1k2h h LEU 36 Cb 0.04 0.13 -0.00 0.00 0.37 0.00 0.00 40.66 41.20 1k2h h LEU 36 CO -0.04 -0.22 -0.41 -0.07 -0.34 0.00 0.00 178.44 177.36 1k2h h LEU 37 N -0.83 1.01 -2.13 2.25 -0.00 -1.41 -2.70 115.31 111.50 1k2h h LEU 37 Ca -0.06 -0.48 0.04 0.00 -0.00 0.00 0.00 57.88 57.38 1k2h h LEU 37 Cb 0.56 -0.28 -0.01 0.00 -0.00 0.00 0.00 40.66 40.93 1k2h h LEU 37 CO 0.10 1.28 0.11 0.06 -0.00 0.00 0.00 178.44 180.00 1k2h h GLN 38 N 0.76 0.00 0.02 1.13 -0.00 -1.25 0.43 115.11 116.20 1k2h h GLN 38 Ca 0.05 0.00 -0.27 0.00 -0.00 0.00 0.00 58.65 58.43 1k2h h GLN 38 Cb 1.01 0.00 0.02 0.00 -0.00 0.00 0.00 27.48 28.52 1k2h h GLN 38 CO 0.10 0.00 -1.09 1.15 -0.00 0.00 0.00 178.83 178.99 1k2h h THR 39 N 0.00 1.28 0.00 1.86 2.02 -1.21 -2.86 112.91 114.00 1k2h h THR 39 Ca 0.07 -2.29 0.00 0.00 0.77 0.00 0.00 66.41 64.96 1k2h h THR 39 Cb 0.29 2.44 0.00 0.00 -1.74 0.00 0.00 68.15 69.15 1k2h h THR 39 CO -0.00 0.71 0.00 1.21 0.37 0.00 0.00 175.52 177.81 1k2h n GLU 40 N -3.84 0.02 -0.74 6.66 2.13 -0.29 -3.03 120.64 121.54 1k2h n GLU 40 Ca -0.12 0.00 -0.02 0.00 0.66 0.00 0.00 57.16 57.69 1k2h n GLU 40 Cb 0.91 -1.50 0.20 0.00 0.27 0.00 0.00 31.44 31.32 1k2h n GLU 40 CO 0.00 0.00 0.00 1.28 -0.41 0.00 0.00 177.13 178.00 1k2h n LEU 41 N -1.49 3.92 -0.36 4.31 4.77 0.14 -4.73 117.00 123.56 1k2h n LEU 41 Ca 0.07 -3.72 -0.02 0.00 -0.03 0.00 0.00 56.01 52.31 1k2h n LEU 41 Cb 0.33 -0.61 0.10 0.00 -2.33 0.00 0.00 43.42 40.91 1k2h n LEU 41 CO 0.27 1.22 1.28 -1.28 -1.33 0.00 0.00 177.39 177.55 1k2h h SER 42 N 1.03 1.12 0.37 -1.43 0.87 -1.42 -1.52 113.55 112.58 1k2h h SER 42 Ca 0.18 -0.03 -0.06 0.00 -1.23 0.00 0.00 61.79 60.65 1k2h h SER 42 Cb 1.56 -0.28 -0.01 0.00 -0.44 0.00 0.00 62.40 63.24 1k2h h SER 42 CO 0.33 0.81 -0.26 0.77 -0.53 0.00 0.00 176.83 177.95 1k2h h SER 43 N 1.32 0.00 -0.45 6.23 4.64 -1.88 -1.47 113.55 121.94 1k2h h SER 43 Ca 0.35 0.00 -0.14 0.00 -0.47 0.00 0.00 61.79 61.53 1k2h h SER 43 Cb -0.15 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 61.93 1k2h h SER 43 CO -0.08 0.26 -0.28 -0.26 -0.87 0.00 0.00 176.83 175.60 1k2h h PHE 44 N 0.00 1.15 0.00 4.77 0.04 -1.64 -0.58 116.94 120.68 1k2h h PHE 44 Ca -0.00 -0.31 0.00 0.00 2.80 0.00 0.00 57.97 60.46 1k2h h PHE 44 Cb 0.52 -0.26 0.00 0.00 2.20 0.00 0.00 35.95 38.41 1k2h h PHE 44 CO 0.00 1.14 0.00 1.28 -0.60 0.00 0.00 178.31 180.13 1k2h n LEU 45 N -4.09 0.00 -0.29 1.54 4.77 -0.57 -2.51 117.00 115.86 1k2h n LEU 45 Ca -0.01 0.39 0.29 0.00 -0.03 0.00 0.00 56.01 56.65 1k2h n LEU 45 Cb 0.50 -0.39 0.66 0.00 -2.33 0.00 0.00 43.42 41.86 1k2h n LEU 45 CO 0.48 -0.34 1.27 -0.78 -1.33 0.00 0.00 177.39 176.69 1k2h h ASP 46 N 0.00 0.15 -1.92 -1.43 1.82 -0.87 -3.31 116.42 110.86 1k2h h ASP 46 Ca 0.00 0.03 -0.33 0.00 -0.39 0.00 0.00 57.03 56.34 1k2h h ASP 46 Cb 0.04 0.00 -0.31 0.00 0.68 0.00 0.00 39.33 39.75 1k2h h ASP 46 CO 0.00 0.03 -0.65 0.68 -1.61 0.00 0.00 179.24 177.69 1k2h s VAL 47 N -5.13 -0.40 -0.36 2.25 -7.23 -1.04 -5.09 120.40 103.39 1k2h s VAL 47 Ca -0.06 -0.79 -0.28 0.00 -1.81 0.00 0.00 61.98 59.04 1k2h s VAL 47 Cb 0.23 -0.74 -0.02 0.00 0.56 0.00 0.00 36.38 36.42 1k2h s VAL 47 CO 0.79 -0.51 1.80 -1.10 -0.31 0.00 0.00 175.10 175.77 1k2h s GLN 48 N 1.73 3.26 -0.00 4.82 -0.21 -1.25 -4.42 119.66 123.59 1k2h s GLN 48 Ca 0.15 1.33 -0.00 0.00 0.02 0.00 0.00 55.36 56.86 1k2h s GLN 48 Cb -0.14 -4.21 -0.00 0.00 1.00 0.00 0.00 33.01 29.65 1k2h s GLN 48 CO -0.12 -1.95 -0.00 0.87 -2.12 0.00 0.00 175.29 171.97 1k2h h LYS 49 N 13.07 0.00 -4.13 2.91 1.79 0.65 -3.43 116.57 127.43 1k2h h LYS 49 Ca -0.33 0.00 -0.76 0.00 -2.18 0.00 0.00 60.65 57.39 1k2h h LYS 49 Cb 1.17 0.00 -0.24 0.00 -1.58 0.00 0.00 32.23 31.58 1k2h h LYS 49 CO 1.05 0.00 -0.23 -0.51 -1.08 0.00 0.00 179.45 178.68 1k2h s ASP 50 N -3.13 6.18 0.44 0.86 1.01 -1.12 -4.89 116.67 116.01 1k2h s ASP 50 Ca -0.00 -1.72 0.23 0.00 0.71 0.00 0.00 52.55 51.77 1k2h s ASP 50 Cb 0.00 -2.21 0.95 0.00 1.01 0.00 0.00 42.92 42.67 1k2h s ASP 50 CO 0.00 -0.83 1.85 0.00 0.21 0.00 0.00 175.17 176.40 1k2h h ALA 51 N 8.87 1.07 -0.77 5.23 0.00 -1.85 -2.79 119.26 129.03 1k2h h ALA 51 Ca -0.30 -0.22 -0.05 0.00 0.00 0.00 0.00 54.91 54.33 1k2h h ALA 51 Cb 1.10 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.82 1k2h h ALA 51 CO 1.02 0.31 0.27 0.22 0.00 0.00 0.00 179.25 181.06 1k2h h ASP 52 N 0.00 1.10 0.15 0.00 1.82 -1.99 -1.06 116.42 116.44 1k2h h ASP 52 Ca -0.00 -0.19 -0.01 0.00 -0.39 0.00 0.00 57.03 56.44 1k2h h ASP 52 Cb 0.71 -0.29 0.00 0.00 0.68 0.00 0.00 39.33 40.43 1k2h h ASP 52 CO 0.03 1.00 -0.07 0.00 -1.61 0.00 0.00 179.24 178.59 1k2h h ALA 53 N 1.14 -0.21 -0.97 -0.78 0.00 -1.88 -1.11 119.26 115.46 1k2h h ALA 53 Ca 0.25 -0.08 0.20 0.00 0.00 0.00 0.00 54.91 55.29 1k2h h ALA 53 Cb 0.27 0.08 -0.09 0.00 0.00 0.00 0.00 17.79 18.05 1k2h h ALA 53 CO -0.01 -0.57 0.62 0.28 0.00 0.00 0.00 179.25 179.56 1k2h h VAL 54 N -0.29 0.68 -0.87 0.00 2.07 -1.48 0.23 116.25 116.57 1k2h h VAL 54 Ca -0.02 -0.20 -0.03 0.00 0.82 0.00 0.00 66.70 67.27 1k2h h VAL 54 Cb 0.23 0.04 -0.04 0.00 -1.52 0.00 0.00 31.29 30.00 1k2h h VAL 54 CO 0.03 0.11 0.44 -0.78 0.02 0.00 0.00 177.57 177.39 1k2h h ASP 55 N 0.58 1.13 -0.60 0.57 1.82 -0.00 -2.21 116.42 117.71 1k2h h ASP 55 Ca 0.54 -0.12 -0.04 0.00 -0.39 0.00 0.00 57.03 57.01 1k2h h ASP 55 Cb 1.08 -0.29 -0.03 0.00 0.68 0.00 0.00 39.33 40.78 1k2h h ASP 55 CO -0.29 0.93 0.21 0.50 -1.61 0.00 0.00 179.24 178.98 1k2h h LYS 56 N 1.24 0.92 -0.58 0.28 3.64 0.40 -2.76 116.57 119.71 1k2h h LYS 56 Ca 0.30 -0.19 -0.01 0.00 -1.27 0.00 0.00 60.65 59.49 1k2h h LYS 56 Cb 0.09 -0.14 -0.03 0.00 -0.41 0.00 0.00 32.23 31.74 1k2h h LYS 56 CO -0.04 0.81 0.34 0.82 -2.27 0.00 0.00 179.45 179.11 1k2h h ILE 57 N 0.85 1.18 0.00 2.00 2.04 -1.02 -1.64 117.51 120.92 1k2h h ILE 57 Ca 0.20 -0.41 -0.01 0.00 1.00 0.00 0.00 64.86 65.64 1k2h h ILE 57 Cb 0.26 0.40 -0.00 0.00 -0.74 0.00 0.00 36.82 36.73 1k2h h ILE 57 CO -0.01 0.18 -0.04 0.24 0.00 0.00 0.00 178.15 178.53 1k2h h MET 58 N 0.78 0.00 -0.34 2.37 2.86 -1.20 -2.40 114.93 117.01 1k2h h MET 58 Ca 0.21 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.85 1k2h h MET 58 Cb -0.00 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.64 1k2h h MET 58 CO -0.04 0.04 0.22 -0.22 1.06 0.00 0.00 176.91 177.97 1k2h h LYS 59 N 0.00 0.44 -0.83 1.72 3.64 -1.02 -1.90 116.57 118.63 1k2h h LYS 59 Ca -0.00 -0.03 -0.04 0.00 -1.27 0.00 0.00 60.65 59.32 1k2h h LYS 59 Cb 0.07 -0.10 -0.04 0.00 -0.41 0.00 0.00 32.23 31.75 1k2h h LYS 59 CO 0.00 0.30 0.38 0.93 -2.27 0.00 0.00 179.45 178.79 1k2h h GLU 60 N 0.45 1.20 0.00 1.90 5.08 -1.41 -0.54 114.58 121.27 1k2h h GLU 60 Ca 0.12 -0.19 -0.03 0.00 -1.00 0.00 0.00 59.36 58.26 1k2h h GLU 60 Cb -0.05 -0.21 -0.00 0.00 0.50 0.00 0.00 28.75 28.99 1k2h h GLU 60 CO -0.03 0.94 -0.14 -0.07 -1.00 0.00 0.00 179.01 178.72 1k2h h LEU 61 N 1.18 0.00 0.00 1.33 3.38 -1.45 -1.77 115.31 117.99 1k2h h LEU 61 Ca 0.28 0.00 -0.21 0.00 0.09 0.00 0.00 57.88 58.05 1k2h h LEU 61 Cb 0.15 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.87 1k2h h LEU 61 CO -0.03 0.14 -1.05 0.44 0.09 0.00 0.00 178.44 178.03 1k2h h ASP 62 N 0.00 0.00 -1.00 -0.43 3.32 -0.42 0.97 116.42 118.86 1k2h h ASP 62 Ca -0.00 0.00 0.01 0.00 0.02 0.00 0.00 57.03 57.06 1k2h h ASP 62 Cb 0.39 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 39.89 1k2h h ASP 62 CO 0.02 0.92 0.66 -0.33 -1.72 0.00 0.00 179.24 178.78 1k2h h GLU 63 N 0.00 1.32 -0.24 3.56 5.08 -0.23 -3.40 114.58 120.68 1k2h h GLU 63 Ca -0.05 -0.08 -0.04 0.00 -1.00 0.00 0.00 59.36 58.18 1k2h h GLU 63 Cb 1.75 -0.30 -0.15 0.00 0.50 0.00 0.00 28.75 30.55 1k2h h GLU 63 CO 0.11 0.87 -0.18 0.27 -1.00 0.00 0.00 179.01 179.09 1k2h n ASN 64 N -4.39 -1.78 0.04 1.42 6.94 -1.15 -4.99 115.26 111.35 1k2h n ASN 64 Ca 0.12 -1.56 0.22 0.00 -0.02 0.00 0.00 54.58 53.33 1k2h n ASN 64 Cb 0.01 0.94 0.71 0.00 -2.36 0.00 0.00 39.78 39.08 1k2h n ASN 64 CO 0.00 0.00 0.00 1.23 -1.03 0.00 0.00 177.26 177.46 1k2h h GLY 65 N 4.04 0.00 -0.47 4.83 0.00 0.78 2.58 103.07 114.83 1k2h h GLY 65 Ca -0.06 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.27 1k2h h GLY 65 CO -0.09 0.00 0.00 2.09 0.00 0.00 0.00 176.54 178.54 1k2h n ASP 66 N -3.67 1.46 -3.90 0.19 5.75 -1.26 0.25 116.55 115.37 1k2h n ASP 66 Ca 0.10 -1.52 0.00 0.00 -0.01 0.00 0.00 54.79 53.36 1k2h n ASP 66 Cb 0.75 -0.02 0.00 0.00 -1.03 0.00 0.00 41.12 40.82 1k2h n ASP 66 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1k2h n GLY 67 N 1.16 -2.71 3.20 6.12 0.00 0.87 -4.67 105.19 109.15 1k2h n GLY 67 Ca 0.19 -1.06 -0.09 0.00 0.00 0.00 0.00 46.02 45.05 1k2h n GLY 67 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1k2h s GLU 68 N 0.00 0.82 0.06 1.61 2.02 -1.26 -3.35 118.70 118.59 1k2h s GLU 68 Ca 0.00 -0.88 -0.05 0.00 0.02 0.00 0.00 54.97 54.06 1k2h s GLU 68 Cb 0.00 0.33 -0.02 0.00 0.10 0.00 0.00 34.13 34.55 1k2h s GLU 68 CO 0.00 -0.26 0.08 0.14 0.02 0.00 0.00 175.26 175.24 1k2h s VAL 69 N -3.58 0.17 0.00 2.63 -7.23 -1.10 -4.77 120.40 106.52 1k2h s VAL 69 Ca 0.03 -1.37 0.00 0.00 -1.81 0.00 0.00 61.98 58.83 1k2h s VAL 69 Cb 0.04 -1.25 0.00 0.00 0.56 0.00 0.00 36.38 35.73 1k2h s VAL 69 CO -0.09 -0.76 0.00 -0.67 -0.31 0.00 0.00 175.10 173.27 1k2h n ASP 70 N 0.29 0.85 -0.18 4.85 -0.08 -1.26 -2.26 116.55 118.76 1k2h n ASP 70 Ca -0.16 0.00 -0.07 0.00 -1.51 0.00 0.00 54.79 53.05 1k2h n ASP 70 Cb 0.61 0.00 0.02 0.00 2.34 0.00 0.00 41.12 44.09 1k2h n ASP 70 CO 0.00 0.00 0.00 2.19 0.12 0.00 0.00 177.20 179.51 1k2h h PHE 71 N 0.00 0.67 0.00 -0.67 -5.15 -1.94 0.12 116.94 109.97 1k2h h PHE 71 Ca 0.00 0.02 -0.12 0.00 -0.20 0.00 0.00 57.97 57.67 1k2h h PHE 71 Cb 0.00 -0.23 -0.02 0.00 0.22 0.00 0.00 35.95 35.93 1k2h h PHE 71 CO 0.00 0.42 -0.56 0.37 -2.00 0.00 0.00 178.31 176.54 1k2h h GLN 72 N 0.72 0.00 0.26 6.09 4.15 -1.97 -1.84 115.11 122.52 1k2h h GLN 72 Ca 0.19 0.00 -0.34 0.00 0.77 0.00 0.00 58.65 59.27 1k2h h GLN 72 Cb -0.08 0.00 0.04 0.00 0.21 0.00 0.00 27.48 27.64 1k2h h GLN 72 CO -0.04 0.56 -1.51 0.93 -1.93 0.00 0.00 178.83 176.85 1k2h h GLU 73 N 0.00 0.54 0.06 1.69 5.08 -1.86 -2.03 114.58 118.05 1k2h h GLU 73 Ca -0.01 -0.93 -0.25 0.00 -1.00 0.00 0.00 59.36 57.18 1k2h h GLU 73 Cb 1.33 0.34 0.01 0.00 0.50 0.00 0.00 28.75 30.93 1k2h h GLU 73 CO 0.07 1.44 -1.07 0.27 -1.00 0.00 0.00 179.01 178.73 1k2h h PHE 74 N 0.15 0.60 -0.29 4.33 -5.15 -0.83 -2.34 116.94 113.41 1k2h h PHE 74 Ca -0.26 -0.37 -0.17 0.00 -0.20 0.00 0.00 57.97 56.97 1k2h h PHE 74 Cb 2.18 -0.05 -0.00 0.00 0.22 0.00 0.00 35.95 38.29 1k2h h PHE 74 CO 0.13 1.22 -0.49 0.28 -2.00 0.00 0.00 178.31 177.45 1k2h h VAL 75 N 0.18 1.28 -0.36 0.88 2.07 -1.43 -1.69 116.25 117.19 1k2h h VAL 75 Ca -0.11 -1.67 -0.17 0.00 0.82 0.00 0.00 66.70 65.57 1k2h h VAL 75 Cb 1.74 1.63 -0.00 0.00 -1.52 0.00 0.00 31.29 33.13 1k2h h VAL 75 CO 0.18 0.54 -0.44 0.58 0.02 0.00 0.00 177.57 178.46 1k2h h VAL 76 N 0.61 1.27 -0.40 2.57 2.07 -1.42 -2.31 116.25 118.63 1k2h h VAL 76 Ca 0.02 -1.61 -0.12 0.00 0.82 0.00 0.00 66.70 65.81 1k2h h VAL 76 Cb 1.09 1.45 -0.01 0.00 -1.52 0.00 0.00 31.29 32.30 1k2h h VAL 76 CO 0.11 0.54 -0.22 0.25 0.02 0.00 0.00 177.57 178.27 1k2h h LEU 77 N 0.74 0.82 -0.43 2.57 5.85 -1.42 -2.44 115.31 121.00 1k2h h LEU 77 Ca 0.05 -0.29 -0.15 0.00 0.84 0.00 0.00 57.88 58.32 1k2h h LEU 77 Cb 1.04 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.84 1k2h h LEU 77 CO 0.10 1.01 -0.34 0.58 -0.34 0.00 0.00 178.44 179.46 1k2h h VAL 78 N 0.70 1.27 -0.99 1.05 2.07 -1.26 -1.98 116.25 117.12 1k2h h VAL 78 Ca 0.10 -1.51 0.01 0.00 0.82 0.00 0.00 66.70 66.12 1k2h h VAL 78 Cb 0.74 1.30 -0.05 0.00 -1.52 0.00 0.00 31.29 31.76 1k2h h VAL 78 CO 0.06 0.51 0.65 0.00 0.02 0.00 0.00 177.57 178.81 1k2h h ALA 79 N 0.81 1.29 -0.99 1.67 0.00 -1.29 -0.04 119.26 120.71 1k2h h ALA 79 Ca 0.08 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1k2h h ALA 79 Cb 0.93 -0.40 -0.05 0.00 0.00 0.00 0.00 17.79 18.27 1k2h h ALA 79 CO 0.09 0.66 0.64 0.00 0.00 0.00 0.00 179.25 180.64 1k2h h ALA 80 N 1.38 1.27 -0.37 0.00 0.00 -1.06 -1.15 119.26 119.32 1k2h h ALA 80 Ca 0.36 -0.08 -0.05 0.00 0.00 0.00 0.00 54.91 55.15 1k2h h ALA 80 Cb -0.15 -0.40 -0.02 0.00 0.00 0.00 0.00 17.79 17.22 1k2h h ALA 80 CO -0.08 0.67 0.04 1.25 0.00 0.00 0.00 179.25 181.13 1k2h h LEU 81 N 1.35 0.53 -1.61 0.00 6.46 -0.30 -1.65 115.31 120.09 1k2h h LEU 81 Ca 0.36 -0.09 0.00 0.00 -0.12 0.00 0.00 57.88 58.03 1k2h h LEU 81 Cb -0.14 -0.14 -0.02 0.00 -0.73 0.00 0.00 40.66 39.64 1k2h h LEU 81 CO -0.08 0.57 0.27 0.74 -0.62 0.00 0.00 178.44 179.32 1k2h h THR 82 N 0.55 1.10 -0.86 1.05 2.02 -0.12 -0.36 112.91 116.30 1k2h h THR 82 Ca 0.12 -0.18 0.01 0.00 0.77 0.00 0.00 66.41 67.13 1k2h h THR 82 Cb 0.29 0.51 -0.04 0.00 -1.74 0.00 0.00 68.15 67.17 1k2h h THR 82 CO 0.00 0.10 0.57 1.62 0.37 0.00 0.00 175.52 178.19 1k2h h VAL 83 N 0.54 1.22 0.00 3.16 3.04 -1.07 0.28 116.25 123.42 1k2h h VAL 83 Ca 0.15 -0.40 -0.01 0.00 -1.01 0.00 0.00 66.70 65.43 1k2h h VAL 83 Cb -0.06 -0.05 -0.00 0.00 -2.01 0.00 0.00 31.29 29.17 1k2h h VAL 83 CO -0.03 0.21 -0.05 0.00 -1.01 0.00 0.00 177.57 176.70 1k2h h ALA 84 N 1.46 1.02 -1.81 3.17 0.00 -1.06 -3.30 119.26 118.75 1k2h h ALA 84 Ca 0.32 -0.04 -0.46 0.00 0.00 0.00 0.00 54.91 54.73 1k2h h ALA 84 Cb -0.13 -0.01 -0.38 0.00 0.00 0.00 0.00 17.79 17.27 1k2h h ALA 84 CO -0.07 0.06 -1.13 0.00 0.00 0.00 0.00 179.25 178.11 1k2h n ASN 86 N 0.31 2.35 -4.63 0.00 0.23 0.78 -4.83 115.26 109.48 1k2h n ASN 86 Ca 0.23 -1.70 -0.41 0.00 -0.53 0.00 0.00 54.58 52.18 1k2h n ASN 86 Cb 0.66 -0.53 0.02 0.00 -2.08 0.00 0.00 39.78 37.85 1k2h n ASN 86 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1k2h n ASN 87 N 2.01 1.40 0.13 0.53 6.94 -1.26 -4.91 115.26 120.10 1k2h n ASN 87 Ca 0.04 1.00 0.00 0.00 -0.02 0.00 0.00 54.58 55.61 1k2h n ASN 87 Cb 0.26 -1.39 0.00 0.00 -2.36 0.00 0.00 39.78 36.30 1k2h n ASN 87 CO 0.00 0.00 0.00 0.33 -1.03 0.00 0.00 177.26 176.56 1k2h n PHE 88 N -0.67 -2.21 0.97 -2.53 -0.00 -1.26 -4.85 117.46 106.90 1k2h n PHE 88 Ca 0.10 0.39 0.12 0.00 -0.00 0.00 0.00 57.45 58.06 1k2h n PHE 88 Cb 0.41 0.55 0.23 0.00 -0.00 0.00 0.00 39.48 40.67 1k2h n PHE 88 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.76 177.95 1k2h n PHE 89 N -3.39 0.03 -1.13 -5.13 3.72 -1.26 -4.17 117.46 106.13 1k2h n PHE 89 Ca 0.00 0.01 -0.20 0.00 -0.05 0.00 0.00 57.45 57.21 1k2h n PHE 89 Cb 0.00 -0.26 -0.02 0.00 -0.94 0.00 0.00 39.48 38.25 1k2h n PHE 89 CO 0.00 0.00 0.00 0.91 -0.05 0.00 0.00 176.76 177.62 1k2h n TRP 90 N -1.54 1.35 -2.27 1.38 8.01 -1.26 -4.95 117.44 118.16 1k2h n TRP 90 Ca 0.05 -1.87 -0.37 0.00 -1.31 0.00 0.00 57.50 54.00 1k2h n TRP 90 Cb 0.34 -1.17 -0.01 0.00 -2.01 0.00 0.00 31.31 28.46 1k2h n TRP 90 CO 0.00 0.00 0.00 -1.21 -1.01 0.00 0.00 177.69 175.47 1k2h s GLU 91 N -1.44 3.83 0.76 -0.99 2.02 -1.26 -4.83 118.70 116.79 1k2h s GLU 91 Ca 0.45 1.78 -0.11 0.00 0.02 0.00 0.00 54.97 57.11 1k2h s GLU 91 Cb 0.30 -2.47 0.05 0.00 0.10 0.00 0.00 34.13 32.11 1k2h s GLU 91 CO -0.09 -0.50 1.09 0.54 0.02 0.00 0.00 175.26 176.32 1k2h s ASN 92 N -1.32 4.59 0.00 -0.19 4.22 -1.26 -5.15 114.94 115.83 1k2h s ASN 92 Ca 0.62 1.83 0.00 0.00 -2.14 0.00 0.00 52.86 53.17 1k2h s ASN 92 Cb -0.29 -2.52 0.00 0.00 1.28 0.00 0.00 41.25 39.72 1k2h s ASN 92 CO 0.35 -1.98 0.00 -1.20 -2.04 0.00 0.00 177.10 172.24