#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k2h s SER 2 N 0.00 6.40 0.24 1.61 0.15 -1.26 -4.92 113.70 115.91 1k2h s SER 2 Ca 0.00 1.48 -0.07 0.00 0.70 0.00 0.00 55.95 58.06 1k2h s SER 2 Cb 0.00 -2.48 0.22 0.00 -1.71 0.00 0.00 66.02 62.05 1k2h s SER 2 CO 0.00 -0.75 1.89 -0.33 1.20 0.00 0.00 173.24 175.25 1k2h h GLU 3 N 0.21 1.25 -0.31 5.44 3.07 -2.06 -2.32 114.58 119.86 1k2h h GLU 3 Ca -0.45 -0.11 -0.14 0.00 -0.50 0.00 0.00 59.36 58.16 1k2h h GLU 3 Cb 1.19 -0.26 -0.00 0.00 -0.84 0.00 0.00 28.75 28.83 1k2h h GLU 3 CO 0.62 0.87 -0.35 -0.07 -1.40 0.00 0.00 179.01 178.68 1k2h h LEU 4 N 1.27 0.85 -0.75 1.33 3.38 -2.01 -2.95 115.31 116.43 1k2h h LEU 4 Ca 0.33 -0.48 -0.03 0.00 0.09 0.00 0.00 57.88 57.79 1k2h h LEU 4 Cb -0.06 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 40.42 1k2h h LEU 4 CO -0.06 1.16 0.34 -0.08 0.09 0.00 0.00 178.44 179.88 1k2h h GLU 5 N 0.55 1.09 -0.82 1.13 4.81 -1.89 -2.80 114.58 116.66 1k2h h GLU 5 Ca 0.04 -0.17 -0.04 0.00 -0.13 0.00 0.00 59.36 59.06 1k2h h GLU 5 Cb 0.93 -0.19 -0.04 0.00 0.63 0.00 0.00 28.75 30.09 1k2h h GLU 5 CO 0.08 0.87 0.36 1.15 -0.73 0.00 0.00 179.01 180.74 1k2h h THR 6 N 1.06 1.26 -0.31 0.32 2.02 -1.41 -2.75 112.91 113.10 1k2h h THR 6 Ca 0.25 -0.79 0.00 0.00 0.77 0.00 0.00 66.41 66.65 1k2h h THR 6 Cb 0.15 0.25 -0.02 0.00 -1.74 0.00 0.00 68.15 66.80 1k2h h THR 6 CO -0.03 0.33 0.20 0.00 0.37 0.00 0.00 175.52 176.39 1k2h h ALA 7 N 1.20 0.39 -0.60 6.16 0.00 -1.32 -2.28 119.26 122.81 1k2h h ALA 7 Ca 0.28 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.17 1k2h h ALA 7 Cb 0.18 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 17.81 1k2h h ALA 7 CO -0.03 -0.14 0.40 0.52 0.00 0.00 0.00 179.25 180.00 1k2h h MET 8 N 0.42 0.79 -1.01 0.00 2.07 -1.39 -1.39 114.93 114.41 1k2h h MET 8 Ca 0.11 -0.05 0.01 0.00 -2.07 0.00 0.00 59.70 57.71 1k2h h MET 8 Cb -0.04 -0.18 -0.05 0.00 -1.87 0.00 0.00 31.60 29.46 1k2h h MET 8 CO -0.02 0.52 0.67 1.49 1.07 0.00 0.00 176.91 180.64 1k2h h GLU 9 N 0.81 1.33 -0.84 1.72 4.81 -1.13 -0.81 114.58 120.47 1k2h h GLU 9 Ca 0.22 -0.08 -0.04 0.00 -0.13 0.00 0.00 59.36 59.34 1k2h h GLU 9 Cb -0.09 -0.30 -0.04 0.00 0.63 0.00 0.00 28.75 28.95 1k2h h GLU 9 CO -0.05 0.88 0.39 1.15 -0.73 0.00 0.00 179.01 180.65 1k2h h THR 10 N 1.37 1.26 -1.01 0.32 2.02 -1.03 -2.64 112.91 113.20 1k2h h THR 10 Ca 0.37 -0.76 0.01 0.00 0.77 0.00 0.00 66.41 66.81 1k2h h THR 10 Cb -0.16 0.20 -0.05 0.00 -1.74 0.00 0.00 68.15 66.40 1k2h h THR 10 CO -0.08 0.32 0.67 -0.07 0.37 0.00 0.00 175.52 176.73 1k2h h LEU 11 N 1.21 1.15 -0.84 2.58 4.07 -0.64 -2.28 115.31 120.56 1k2h h LEU 11 Ca 0.29 -0.03 -0.03 0.00 0.08 0.00 0.00 57.88 58.19 1k2h h LEU 11 Cb 0.14 -0.28 -0.04 0.00 1.08 0.00 0.00 40.66 41.56 1k2h h LEU 11 CO -0.03 0.83 0.40 0.40 -1.08 0.00 0.00 178.44 178.96 1k2h h ILE 12 N 1.35 1.26 -0.63 1.22 2.04 -1.03 -2.36 117.51 119.36 1k2h h ILE 12 Ca 0.37 -0.72 -0.09 0.00 1.00 0.00 0.00 64.86 65.42 1k2h h ILE 12 Cb -0.13 0.18 -0.02 0.00 -0.74 0.00 0.00 36.82 36.11 1k2h h ILE 12 CO -0.09 0.31 0.03 -1.13 0.00 0.00 0.00 178.15 177.28 1k2h h ASN 13 N 1.19 1.06 -0.23 1.72 -1.24 -1.34 -3.06 115.58 113.68 1k2h h ASN 13 Ca 0.29 -0.29 -0.15 0.00 0.71 0.00 0.00 56.30 56.85 1k2h h ASN 13 Cb 0.12 -0.28 -0.01 0.00 0.73 0.00 0.00 38.32 38.88 1k2h h ASN 13 CO -0.04 1.09 -0.42 0.58 -1.29 0.00 0.00 177.43 177.35 1k2h h VAL 14 N 0.99 1.28 -1.01 2.57 2.07 -1.31 -2.88 116.25 117.97 1k2h h VAL 14 Ca 0.18 -1.60 0.12 0.00 0.82 0.00 0.00 66.70 66.23 1k2h h VAL 14 Cb 0.52 1.49 -0.09 0.00 -1.52 0.00 0.00 31.29 31.70 1k2h h VAL 14 CO 0.03 0.52 0.63 -0.26 0.02 0.00 0.00 177.57 178.51 1k2h h PHE 15 N 0.63 1.15 0.00 1.57 -1.00 -1.34 0.86 116.94 118.81 1k2h h PHE 15 Ca 0.05 0.03 -0.02 0.00 2.81 0.00 0.00 57.97 60.84 1k2h h PHE 15 Cb 0.98 -0.36 -0.00 0.00 3.61 0.00 0.00 35.95 40.17 1k2h h PHE 15 CO 0.05 0.45 -0.09 1.25 -1.61 0.00 0.00 178.31 178.36 1k2h h HIS 16 N 0.99 0.00 0.45 -0.55 2.76 -1.42 -2.51 115.15 114.88 1k2h h HIS 16 Ca 0.50 0.00 -0.02 0.00 -2.20 0.00 0.00 60.37 58.66 1k2h h HIS 16 Cb 0.50 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 29.46 1k2h h HIS 16 CO -0.00 0.09 -0.26 0.00 -1.30 0.00 0.00 177.93 176.46 1k2h h ALA 17 N 1.91 -0.67 -0.11 5.26 0.00 0.85 2.88 119.26 129.38 1k2h h ALA 17 Ca -0.00 -0.13 -0.24 0.00 0.00 0.00 0.00 54.91 54.54 1k2h h ALA 17 Cb 0.34 0.32 0.01 0.00 0.00 0.00 0.00 17.79 18.46 1k2h h ALA 17 CO 0.01 -0.89 -0.85 0.45 0.00 0.00 0.00 179.25 177.97 1k2h h HIS 18 N -0.68 1.07 -0.00 0.00 3.86 -1.54 -3.13 115.15 114.73 1k2h h HIS 18 Ca -0.05 -0.50 0.00 0.00 -1.16 0.00 0.00 60.37 58.65 1k2h h HIS 18 Cb 0.55 -0.15 0.00 0.00 1.06 0.00 0.00 27.41 28.87 1k2h h HIS 18 CO -0.08 1.34 -0.11 0.43 0.86 0.00 0.00 177.93 180.37 1k2h n SER 19 N -3.92 0.21 -0.40 2.45 7.64 -0.95 -4.09 113.62 114.55 1k2h n SER 19 Ca -0.09 -0.07 0.00 0.00 1.01 0.00 0.00 58.87 59.73 1k2h n SER 19 Cb 0.79 -0.22 0.00 0.00 -1.01 0.00 0.00 64.21 63.77 1k2h n SER 19 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1k2h n GLY 20 N 1.39 0.03 0.00 0.23 0.00 0.96 -3.20 105.19 104.61 1k2h n GLY 20 Ca 0.11 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.18 1k2h n GLY 20 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1k2h n LYS 21 N 0.29 0.44 -0.66 1.61 0.00 -1.26 -4.74 118.16 113.85 1k2h n LYS 21 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58.31 58.31 1k2h n LYS 21 Cb 0.01 -1.39 0.00 0.00 0.00 0.00 0.00 35.03 33.65 1k2h n LYS 21 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1k2h n GLU 22 N -0.89 -0.06 0.00 1.64 1.02 -1.19 -4.83 120.64 116.33 1k2h n GLU 22 Ca 0.08 0.01 0.00 0.00 -0.02 0.00 0.00 57.16 57.24 1k2h n GLU 22 Cb 0.04 -3.96 0.00 0.00 -0.02 0.00 0.00 31.44 27.50 1k2h n GLU 22 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1k2h n GLY 23 N -1.93 1.33 3.42 0.62 0.00 -1.26 -4.83 105.19 102.55 1k2h n GLY 23 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.60 1k2h n GLY 23 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1k2h s ASP 24 N -1.00 5.98 0.39 1.61 1.01 -1.26 -4.94 116.67 118.46 1k2h s ASP 24 Ca 0.00 -0.98 0.06 0.00 0.71 0.00 0.00 52.55 52.34 1k2h s ASP 24 Cb 0.00 -2.11 0.80 0.00 1.01 0.00 0.00 42.92 42.61 1k2h s ASP 24 CO 0.00 -0.45 2.04 0.11 0.21 0.00 0.00 175.17 177.09 1k2h h LYS 25 N 8.57 0.62 -6.55 8.23 1.57 -1.88 -3.43 116.57 123.69 1k2h h LYS 25 Ca -0.26 -0.04 -0.47 0.00 -1.87 0.00 0.00 60.65 58.00 1k2h h LYS 25 Cb 1.11 -0.14 0.24 0.00 0.08 0.00 0.00 32.23 33.52 1k2h h LYS 25 CO 0.72 0.41 -1.34 0.66 -0.57 0.00 0.00 179.45 179.33 1k2h n TYR 26 N -4.46 -1.52 0.00 -1.35 4.01 -1.26 -4.73 117.16 107.85 1k2h n TYR 26 Ca 0.04 0.23 0.00 0.00 -0.16 0.00 0.00 57.90 58.01 1k2h n TYR 26 Cb 0.06 -1.55 0.00 0.00 -0.31 0.00 0.00 39.34 37.54 1k2h n TYR 26 CO 0.00 0.00 0.00 1.17 -0.46 0.00 0.00 176.86 177.57 1k2h n LYS 27 N -1.12 0.00 -3.38 -0.72 3.00 -0.97 -4.69 118.16 110.28 1k2h n LYS 27 Ca 0.01 0.00 0.03 0.00 -0.00 0.00 0.00 58.31 58.35 1k2h n LYS 27 Cb 0.64 -0.34 0.01 0.00 0.00 0.00 0.00 35.03 35.33 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 -4.55 3.14 -0.00 -1.17 -4.52 117.00 109.90 1k2h n LEU 28 Ca 0.00 -0.06 -0.38 0.00 -0.00 0.00 0.00 56.01 55.57 1k2h n LEU 28 Cb 0.00 1.08 0.04 0.00 -0.00 0.00 0.00 43.42 44.53 1k2h n LEU 28 CO 0.00 -0.02 0.34 -1.54 -0.00 0.00 0.00 177.39 176.17 1k2h n SER 29 N -0.70 0.06 -0.38 1.45 3.41 -1.26 -2.18 113.62 114.02 1k2h n SER 29 Ca 0.04 0.81 -0.02 0.00 -0.26 0.00 0.00 58.87 59.44 1k2h n SER 29 Cb 0.40 -1.29 0.11 0.00 -0.26 0.00 0.00 64.21 63.17 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 0.53 1.32 0.21 4.33 1.57 -1.37 -0.42 116.57 122.74 1k2h h LYS 30 Ca -0.46 -0.08 -0.01 0.00 -1.87 0.00 0.00 60.65 58.22 1k2h h LYS 30 Cb 1.38 -0.30 0.00 0.00 0.08 0.00 0.00 32.23 33.39 1k2h h LYS 30 CO 0.50 0.88 -0.10 -0.22 -0.57 0.00 0.00 179.45 179.94 1k2h h LYS 31 N 1.36 -0.27 -0.71 3.15 1.63 0.14 -2.43 116.57 119.44 1k2h h LYS 31 Ca 0.37 0.02 -0.07 0.00 -0.85 0.00 0.00 60.65 60.11 1k2h h LYS 31 Cb -0.15 0.06 -0.03 0.00 -0.60 0.00 0.00 32.23 31.51 1k2h h LYS 31 CO -0.08 -0.04 0.17 1.49 -3.45 0.00 0.00 179.45 177.54 1k2h h GLU 32 N -0.45 1.14 -0.74 1.90 4.57 -1.78 -2.58 114.58 116.63 1k2h h GLU 32 Ca -0.03 -0.28 0.15 0.00 -1.18 0.00 0.00 59.36 58.03 1k2h h GLU 32 Cb 0.35 -0.15 -0.10 0.00 -0.16 0.00 0.00 28.75 28.68 1k2h h GLU 32 CO 0.05 1.01 0.24 1.25 -1.18 0.00 0.00 179.01 180.37 1k2h h LEU 33 N 1.08 0.15 -0.10 1.64 7.12 -0.92 -1.50 115.31 122.78 1k2h h LEU 33 Ca 0.22 0.13 0.00 0.00 0.13 0.00 0.00 57.88 58.36 1k2h h LEU 33 Cb 0.38 0.14 -0.00 0.00 -0.53 0.00 0.00 40.66 40.65 1k2h h LEU 33 CO 0.00 0.03 0.07 0.50 -0.13 0.00 0.00 178.44 178.91 1k2h h LYS 34 N 0.35 0.13 -0.08 1.25 3.11 -1.02 -1.39 116.57 118.92 1k2h h LYS 34 Ca 0.41 -0.01 0.02 0.00 -2.81 0.00 0.00 60.65 58.27 1k2h h LYS 34 Cb 0.67 -0.03 -0.00 0.00 -1.00 0.00 0.00 32.23 31.87 1k2h h LYS 34 CO -0.45 0.09 0.06 -0.44 -2.81 0.00 0.00 179.45 175.89 1k2h h ASP 35 N 0.13 0.00 0.24 4.20 3.32 -1.29 -2.36 116.42 120.66 1k2h h ASP 35 Ca 0.04 0.00 -0.01 0.00 0.02 0.00 0.00 57.03 57.07 1k2h h ASP 35 Cb -0.01 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.54 1k2h h ASP 35 CO -0.01 0.00 -0.11 0.25 -1.72 0.00 0.00 179.24 177.65 1k2h h LEU 36 N 0.00 -0.27 0.11 1.55 5.85 -0.51 -2.66 115.31 119.38 1k2h h LEU 36 Ca 0.04 -0.26 -0.01 0.00 0.84 0.00 0.00 57.88 58.49 1k2h h LEU 36 Cb 0.16 0.07 0.00 0.00 0.37 0.00 0.00 40.66 41.26 1k2h h LEU 36 CO -0.00 0.21 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.18 1k2h h LEU 37 N -0.84 -0.13 -2.75 2.25 3.38 -1.20 -1.18 115.31 114.84 1k2h h LEU 37 Ca -0.03 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1k2h h LEU 37 Cb 0.51 0.03 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1k2h h LEU 37 CO 0.05 -0.09 0.07 -0.61 0.09 0.00 0.00 178.44 177.94 1k2h h GLN 38 N -0.16 0.00 0.05 1.13 4.15 -1.54 0.22 115.11 118.96 1k2h h GLN 38 Ca -0.02 0.00 -0.25 0.00 0.77 0.00 0.00 58.65 59.16 1k2h h GLN 38 Cb 0.12 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 27.79 1k2h h GLN 38 CO 0.02 0.00 -1.19 1.15 -1.93 0.00 0.00 178.83 176.88 1k2h h THR 39 N 0.00 1.51 0.14 2.39 2.02 -0.85 -3.07 112.91 115.06 1k2h h THR 39 Ca 0.00 -3.19 -0.35 0.00 0.77 0.00 0.00 66.41 63.64 1k2h h THR 39 Cb 0.14 2.82 -0.01 0.00 -1.74 0.00 0.00 68.15 69.36 1k2h h THR 39 CO -0.00 0.89 -1.85 1.05 0.37 0.00 0.00 175.52 175.98 1k2h h GLU 40 N 0.03 0.30 -1.17 6.66 4.11 -0.64 -3.33 114.58 120.54 1k2h h GLU 40 Ca -0.10 -0.52 -0.30 0.00 0.07 0.00 0.00 59.36 58.51 1k2h h GLU 40 Cb 1.88 0.19 -0.16 0.00 0.50 0.00 0.00 28.75 31.16 1k2h h GLU 40 CO 0.15 1.21 0.38 1.28 0.07 0.00 0.00 179.01 182.11 1k2h n LEU 41 N -3.50 5.54 -0.38 3.06 7.99 0.61 -4.47 117.00 125.86 1k2h n LEU 41 Ca -0.27 -2.88 -0.02 0.00 -0.01 0.00 0.00 56.01 52.83 1k2h n LEU 41 Cb 1.06 -0.81 0.11 0.00 -0.11 0.00 0.00 43.42 43.66 1k2h n LEU 41 CO 0.47 0.95 1.29 -1.28 -1.51 0.00 0.00 177.39 177.32 1k2h h SER 42 N 0.88 1.15 0.21 -1.43 0.87 -1.65 -1.53 113.55 112.05 1k2h h SER 42 Ca 0.33 -0.03 -0.04 0.00 -1.23 0.00 0.00 61.79 60.81 1k2h h SER 42 Cb 1.59 -0.29 -0.01 0.00 -0.44 0.00 0.00 62.40 63.25 1k2h h SER 42 CO 0.67 0.83 -0.21 -1.28 -0.53 0.00 0.00 176.83 176.32 1k2h h SER 43 N 1.36 0.00 -0.86 6.23 0.87 -1.90 -1.50 113.55 117.76 1k2h h SER 43 Ca 0.37 0.00 0.01 0.00 -1.23 0.00 0.00 61.79 60.93 1k2h h SER 43 Cb -0.15 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 61.76 1k2h h SER 43 CO -0.08 0.21 0.57 -0.26 -0.53 0.00 0.00 176.83 176.74 1k2h h PHE 44 N 0.00 1.08 0.00 2.24 -1.00 -1.60 0.60 116.94 118.26 1k2h h PHE 44 Ca -0.00 0.03 0.00 0.00 2.81 0.00 0.00 57.97 60.80 1k2h h PHE 44 Cb 0.37 -0.36 0.00 0.00 3.61 0.00 0.00 35.95 39.57 1k2h h PHE 44 CO 0.00 0.68 0.01 1.28 -1.61 0.00 0.00 178.31 178.67 1k2h n LEU 45 N -4.49 0.00 -0.38 1.54 4.32 -0.56 -2.11 117.00 115.32 1k2h n LEU 45 Ca 0.09 0.11 -0.02 0.00 -0.02 0.00 0.00 56.01 56.17 1k2h n LEU 45 Cb 0.01 -0.11 0.11 0.00 -1.62 0.00 0.00 43.42 41.82 1k2h n LEU 45 CO 0.36 -0.11 1.30 0.44 -1.22 0.00 0.00 177.39 178.16 1k2h h ASP 46 N 0.00 1.15 -1.45 -1.43 3.32 0.17 -3.36 116.42 114.82 1k2h h ASP 46 Ca 0.00 -0.03 -0.41 0.00 0.02 0.00 0.00 57.03 56.62 1k2h h ASP 46 Cb 0.01 -0.29 -0.28 0.00 0.22 0.00 0.00 39.33 38.99 1k2h h ASP 46 CO 0.00 0.83 -0.80 1.33 -1.72 0.00 0.00 179.24 178.88 1k2h n VAL 47 N -4.38 -0.55 -1.83 -1.35 0.24 -0.90 -5.11 118.33 104.46 1k2h n VAL 47 Ca 0.12 -2.64 -0.42 0.00 -2.04 0.00 0.00 64.34 59.36 1k2h n VAL 47 Cb 0.01 -0.48 -0.03 0.00 -1.47 0.00 0.00 33.84 31.88 1k2h n VAL 47 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1k2h s GLN 48 N 0.03 4.17 -0.21 7.34 -2.07 -1.25 -4.50 119.66 123.16 1k2h s GLN 48 Ca 0.33 2.45 -0.08 0.00 -1.82 0.00 0.00 55.36 56.23 1k2h s GLN 48 Cb 0.11 -3.76 -0.10 0.00 -1.09 0.00 0.00 33.01 28.17 1k2h s GLN 48 CO -0.15 -0.82 -0.25 1.63 -1.32 0.00 0.00 175.29 174.37 1k2h n LYS 49 N 6.20 0.46 -3.22 9.60 5.02 0.68 -4.78 118.16 132.12 1k2h n LYS 49 Ca 0.17 0.18 -0.46 0.00 -2.02 0.00 0.00 58.31 56.19 1k2h n LYS 49 Cb 0.40 -1.29 -0.01 0.00 -0.02 0.00 0.00 35.03 34.11 1k2h n LYS 49 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1k2h s ASP 50 N -6.70 6.92 0.43 4.39 -1.08 -1.03 -4.81 116.67 114.79 1k2h s ASP 50 Ca -0.29 -2.84 0.27 0.00 -0.52 0.00 0.00 52.55 49.17 1k2h s ASP 50 Cb 0.10 -2.26 0.74 0.00 -1.46 0.00 0.00 42.92 40.04 1k2h s ASP 50 CO 0.39 -0.61 1.75 0.00 0.52 0.00 0.00 175.17 177.23 1k2h h ALA 51 N 7.62 1.00 -0.34 3.66 0.00 -1.86 -3.10 119.26 126.24 1k2h h ALA 51 Ca 0.16 0.00 -0.17 0.00 0.00 0.00 0.00 54.91 54.89 1k2h h ALA 51 Cb 0.98 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.77 1k2h h ALA 51 CO 0.93 0.00 -0.47 -0.44 0.00 0.00 0.00 179.25 179.28 1k2h h ASP 52 N 0.00 1.00 0.05 0.00 3.32 -1.98 -0.56 116.42 118.25 1k2h h ASP 52 Ca 0.00 -0.49 -0.00 0.00 0.02 0.00 0.00 57.03 56.55 1k2h h ASP 52 Cb 0.78 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 40.05 1k2h h ASP 52 CO 0.00 1.30 -0.03 0.00 -1.72 0.00 0.00 179.24 178.79 1k2h h ALA 53 N 0.73 -0.07 -0.95 3.45 0.00 -1.93 -2.03 119.26 118.46 1k2h h ALA 53 Ca 0.04 -0.18 0.02 0.00 0.00 0.00 0.00 54.91 54.79 1k2h h ALA 53 Cb 1.07 0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.84 1k2h h ALA 53 CO 0.11 -0.36 0.63 0.28 0.00 0.00 0.00 179.25 179.91 1k2h h VAL 54 N -0.44 1.21 -1.01 0.00 2.07 -1.58 -1.95 116.25 114.55 1k2h h VAL 54 Ca -0.01 -0.43 0.01 0.00 0.82 0.00 0.00 66.70 67.09 1k2h h VAL 54 Cb 0.39 -0.15 -0.05 0.00 -1.52 0.00 0.00 31.29 29.96 1k2h h VAL 54 CO 0.01 0.23 0.67 -0.78 0.02 0.00 0.00 177.57 177.72 1k2h h ASP 55 N 1.25 1.15 -0.68 0.57 1.82 -0.93 -1.95 116.42 117.66 1k2h h ASP 55 Ca 0.36 -0.03 -0.08 0.00 -0.39 0.00 0.00 57.03 56.89 1k2h h ASP 55 Cb -0.08 -0.29 -0.03 0.00 0.68 0.00 0.00 39.33 39.61 1k2h h ASP 55 CO -0.09 0.84 0.11 0.50 -1.61 0.00 0.00 179.24 178.98 1k2h h LYS 56 N 1.36 1.13 0.00 0.28 3.64 -0.62 -2.97 116.57 119.39 1k2h h LYS 56 Ca 0.37 -0.30 -0.00 0.00 -1.27 0.00 0.00 60.65 59.45 1k2h h LYS 56 Cb -0.16 -0.13 0.00 0.00 -0.41 0.00 0.00 32.23 31.53 1k2h h LYS 56 CO -0.08 1.03 -0.00 0.82 -2.27 0.00 0.00 179.45 178.95 1k2h h ILE 57 N 1.05 1.00 -0.07 2.00 2.04 -0.93 -1.98 117.51 120.63 1k2h h ILE 57 Ca 0.21 -0.01 0.02 0.00 1.00 0.00 0.00 64.86 66.08 1k2h h ILE 57 Cb 0.45 1.00 -0.00 0.00 -0.74 0.00 0.00 36.82 37.53 1k2h h ILE 57 CO 0.01 0.00 0.10 0.24 0.00 0.00 0.00 178.15 178.51 1k2h h MET 58 N -0.01 0.00 -0.50 2.37 2.86 -1.30 -1.04 114.93 117.32 1k2h h MET 58 Ca -0.00 0.00 -0.13 0.00 -2.06 0.00 0.00 59.70 57.51 1k2h h MET 58 Cb 0.01 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 31.65 1k2h h MET 58 CO 0.00 0.00 -0.20 -0.22 1.06 0.00 0.00 176.91 177.55 1k2h h LYS 59 N 0.00 1.01 -0.11 1.72 3.64 -1.21 -1.42 116.57 120.20 1k2h h LYS 59 Ca 0.03 -0.42 -0.01 0.00 -1.27 0.00 0.00 60.65 58.98 1k2h h LYS 59 Cb 0.23 -0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 32.01 1k2h h LYS 59 CO -0.00 1.11 0.03 1.49 -2.27 0.00 0.00 179.45 179.81 1k2h h GLU 60 N 0.88 0.18 0.00 1.90 4.57 -1.14 -1.01 114.58 119.96 1k2h h GLU 60 Ca 0.12 -0.04 -0.05 0.00 -1.18 0.00 0.00 59.36 58.21 1k2h h GLU 60 Cb 0.78 -0.03 -0.01 0.00 -0.16 0.00 0.00 28.75 29.34 1k2h h GLU 60 CO 0.06 0.33 -0.24 -0.07 -1.18 0.00 0.00 179.01 177.91 1k2h h LEU 61 N -0.01 0.00 -0.32 1.64 4.07 -1.57 -2.86 115.31 116.27 1k2h h LEU 61 Ca 0.04 0.00 -0.19 0.00 0.08 0.00 0.00 57.88 57.80 1k2h h LEU 61 Cb 0.23 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 41.96 1k2h h LEU 61 CO -0.00 0.24 -0.84 -0.78 -1.08 0.00 0.00 178.44 175.98 1k2h h ASP 62 N 0.00 0.31 -0.97 -0.43 1.82 -1.05 2.25 116.42 118.35 1k2h h ASP 62 Ca -0.00 -0.24 -0.00 0.00 -0.39 0.00 0.00 57.03 56.40 1k2h h ASP 62 Cb 0.86 -0.09 -0.05 0.00 0.68 0.00 0.00 39.33 40.73 1k2h h ASP 62 CO 0.03 1.02 0.59 -0.33 -1.61 0.00 0.00 179.24 178.94 1k2h h GLU 63 N 0.14 1.30 -0.03 0.28 4.39 -0.95 -3.37 114.58 116.35 1k2h h GLU 63 Ca -0.04 -0.11 -0.24 0.00 0.34 0.00 0.00 59.36 59.31 1k2h h GLU 63 Cb 1.46 -0.28 -0.15 0.00 -0.10 0.00 0.00 28.75 29.68 1k2h h GLU 63 CO 0.13 0.90 -0.47 0.27 -1.16 0.00 0.00 179.01 178.68 1k2h n ASN 64 N -4.36 -2.53 0.21 1.42 6.94 -1.18 -4.96 115.26 110.79 1k2h n ASN 64 Ca 0.11 -3.54 0.04 0.00 -0.02 0.00 0.00 54.58 51.18 1k2h n ASN 64 Cb 0.05 1.86 0.24 0.00 -2.36 0.00 0.00 39.78 39.57 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 3.41 0.00 0.03 4.83 0.00 0.36 2.39 103.07 114.08 1k2h h GLY 65 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.21 1k2h h GLY 65 CO 0.22 0.00 0.00 1.22 0.00 0.00 0.00 176.54 177.98 1k2h n ASP 66 N -2.10 0.99 -2.00 0.19 8.00 -1.26 0.17 116.55 120.53 1k2h n ASP 66 Ca -0.01 -1.33 0.00 0.00 0.71 0.00 0.00 54.79 54.16 1k2h n ASP 66 Cb 0.57 -0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.67 1k2h n ASP 66 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1k2h n GLY 67 N 1.12 -2.65 3.38 0.44 0.00 0.80 -4.63 105.19 103.65 1k2h n GLY 67 Ca 0.21 -1.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.09 1k2h n GLY 67 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1k2h s GLU 68 N 0.00 1.00 0.07 1.61 2.12 -1.26 -3.12 118.70 119.12 1k2h s GLU 68 Ca 0.00 -0.23 0.03 0.00 0.36 0.00 0.00 54.97 55.13 1k2h s GLU 68 Cb 0.00 0.46 -0.03 0.00 0.26 0.00 0.00 34.13 34.81 1k2h s GLU 68 CO 0.00 -0.35 -0.08 0.14 -0.54 0.00 0.00 175.26 174.42 1k2h s VAL 69 N -2.33 0.71 0.00 3.70 -7.23 -0.93 -4.75 120.40 109.57 1k2h s VAL 69 Ca -0.06 -1.48 0.00 0.00 -1.81 0.00 0.00 61.98 58.63 1k2h s VAL 69 Cb -0.01 -1.13 0.00 0.00 0.56 0.00 0.00 36.38 35.81 1k2h s VAL 69 CO -0.01 -0.56 0.00 -0.90 -0.31 0.00 0.00 175.10 173.32 1k2h n ASP 70 N 0.79 0.92 -0.03 4.85 5.75 -1.26 -2.29 116.55 125.29 1k2h n ASP 70 Ca -0.18 0.00 -0.10 0.00 -0.01 0.00 0.00 54.79 54.50 1k2h n ASP 70 Cb 0.57 0.00 -0.04 0.00 -1.03 0.00 0.00 41.12 40.62 1k2h n ASP 70 CO 0.00 0.00 0.00 2.19 -0.11 0.00 0.00 177.20 179.28 1k2h h PHE 71 N 0.00 0.20 0.00 2.11 -5.15 -1.96 1.38 116.94 113.52 1k2h h PHE 71 Ca 0.00 0.00 -0.11 0.00 -0.20 0.00 0.00 57.97 57.66 1k2h h PHE 71 Cb 0.00 -0.07 -0.02 0.00 0.22 0.00 0.00 35.95 36.09 1k2h h PHE 71 CO 0.00 0.13 -0.54 0.37 -2.00 0.00 0.00 178.31 176.27 1k2h h GLN 72 N 0.22 0.00 0.15 6.09 -0.00 -1.98 -0.67 115.11 118.91 1k2h h GLN 72 Ca 0.06 0.00 -0.30 0.00 -0.00 0.00 0.00 58.65 58.41 1k2h h GLN 72 Cb -0.02 0.00 0.01 0.00 0.00 0.00 0.00 27.48 27.46 1k2h h GLN 72 CO -0.01 0.54 -1.43 1.49 0.00 0.00 0.00 178.83 179.41 1k2h h GLU 73 N 0.00 0.31 -0.34 1.69 4.57 -1.84 -2.29 114.58 116.69 1k2h h GLU 73 Ca -0.01 -0.53 -0.16 0.00 -1.18 0.00 0.00 59.36 57.48 1k2h h GLU 73 Cb 1.00 0.20 -0.01 0.00 -0.16 0.00 0.00 28.75 29.78 1k2h h GLU 73 CO 0.07 1.21 -0.42 0.35 -1.18 0.00 0.00 179.01 179.05 1k2h h PHE 74 N 0.08 1.02 -0.14 0.92 3.04 0.19 -1.85 116.94 120.21 1k2h h PHE 74 Ca -0.21 -0.31 -0.19 0.00 3.98 0.00 0.00 57.97 61.23 1k2h h PHE 74 Cb 2.03 -0.21 0.01 0.00 2.56 0.00 0.00 35.95 40.34 1k2h h PHE 74 CO 0.08 1.11 -0.67 0.28 -2.02 0.00 0.00 178.31 177.08 1k2h h VAL 75 N 0.68 1.31 -0.37 1.41 2.07 -1.20 -2.12 116.25 118.03 1k2h h VAL 75 Ca 0.05 -1.91 -0.16 0.00 0.82 0.00 0.00 66.70 65.50 1k2h h VAL 75 Cb 0.99 2.05 -0.01 0.00 -1.52 0.00 0.00 31.29 32.81 1k2h h VAL 75 CO 0.10 0.60 -0.40 0.58 0.02 0.00 0.00 177.57 178.46 1k2h h VAL 76 N 0.39 1.27 -0.08 2.57 2.07 -1.42 -1.91 116.25 119.15 1k2h h VAL 76 Ca -0.05 -1.57 -0.20 0.00 0.82 0.00 0.00 66.70 65.71 1k2h h VAL 76 Cb 1.31 1.42 -0.00 0.00 -1.52 0.00 0.00 31.29 32.50 1k2h h VAL 76 CO 0.14 0.52 -0.77 0.25 0.02 0.00 0.00 177.57 177.74 1k2h h LEU 77 N 0.74 0.55 -0.37 2.57 5.85 -1.40 -2.43 115.31 120.82 1k2h h LEU 77 Ca 0.05 -0.38 -0.16 0.00 0.84 0.00 0.00 57.88 58.23 1k2h h LEU 77 Cb 1.00 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.86 1k2h h LEU 77 CO 0.10 1.13 -0.41 0.58 -0.34 0.00 0.00 178.44 179.50 1k2h h VAL 78 N 0.31 1.27 -0.53 1.05 2.07 -1.37 -2.39 116.25 116.67 1k2h h VAL 78 Ca -0.04 -1.59 -0.06 0.00 0.82 0.00 0.00 66.70 65.84 1k2h h VAL 78 Cb 1.36 1.42 -0.02 0.00 -1.52 0.00 0.00 31.29 32.53 1k2h h VAL 78 CO 0.14 0.53 0.10 0.00 0.02 0.00 0.00 177.57 178.35 1k2h h ALA 79 N 0.76 1.18 -0.85 1.67 0.00 -1.34 -1.91 119.26 118.77 1k2h h ALA 79 Ca 0.05 -0.22 0.01 0.00 0.00 0.00 0.00 54.91 54.75 1k2h h ALA 79 Cb 1.01 -0.21 -0.04 0.00 0.00 0.00 0.00 17.79 18.55 1k2h h ALA 79 CO 0.10 0.55 0.56 0.00 0.00 0.00 0.00 179.25 180.46 1k2h h ALA 80 N 1.32 1.08 -0.86 0.00 0.00 -1.15 -1.23 119.26 118.42 1k2h h ALA 80 Ca 0.17 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.99 1k2h h ALA 80 Cb 0.33 -0.34 -0.04 0.00 0.00 0.00 0.00 17.79 17.74 1k2h h ALA 80 CO 0.00 0.48 0.41 1.25 0.00 0.00 0.00 179.25 181.40 1k2h h LEU 81 N 1.15 1.12 -1.25 0.00 5.85 -0.87 -1.88 115.31 119.43 1k2h h LEU 81 Ca 0.31 -0.14 0.14 0.00 0.84 0.00 0.00 57.88 59.04 1k2h h LEU 81 Cb -0.13 -0.29 -0.07 0.00 0.37 0.00 0.00 40.66 40.54 1k2h h LEU 81 CO -0.07 0.94 0.58 0.74 -0.34 0.00 0.00 178.44 180.30 1k2h h THR 82 N 1.22 0.84 -0.02 1.05 2.02 -0.53 1.13 112.91 118.62 1k2h h THR 82 Ca 0.29 -0.25 0.01 0.00 0.77 0.00 0.00 66.41 67.23 1k2h h THR 82 Cb 0.12 0.05 -0.00 0.00 -1.74 0.00 0.00 68.15 66.58 1k2h h THR 82 CO -0.04 0.13 0.02 1.62 0.37 0.00 0.00 175.52 177.62 1k2h h VAL 83 N 0.72 0.73 -1.00 3.16 3.04 -0.96 -2.02 116.25 119.92 1k2h h VAL 83 Ca 0.46 0.00 0.01 0.00 -1.01 0.00 0.00 66.70 66.16 1k2h h VAL 83 Cb 0.71 0.99 -0.05 0.00 -2.01 0.00 0.00 31.29 30.92 1k2h h VAL 83 CO -0.22 0.00 0.67 0.00 -1.01 0.00 0.00 177.57 177.01 1k2h h ALA 84 N 1.98 1.29 -1.63 3.17 0.00 0.14 -3.36 119.26 120.85 1k2h h ALA 84 Ca 0.01 -0.07 -0.47 0.00 0.00 0.00 0.00 54.91 54.38 1k2h h ALA 84 Cb 0.05 -0.41 -0.35 0.00 0.00 0.00 0.00 17.79 17.08 1k2h h ALA 84 CO -0.00 0.66 -1.03 0.00 0.00 0.00 0.00 179.25 178.89 1k2h n ASN 86 N 0.89 0.97 -4.72 0.00 5.03 -1.04 -4.83 115.26 111.56 1k2h n ASN 86 Ca 0.20 -1.31 -0.36 0.00 0.87 0.00 0.00 54.58 53.98 1k2h n ASN 86 Cb 0.61 -0.21 0.09 0.00 -1.02 0.00 0.00 39.78 39.24 1k2h n ASN 86 CO 0.00 0.00 0.00 0.54 -1.83 0.00 0.00 177.26 175.97 1k2h s ASN 87 N 2.11 4.27 0.11 6.41 6.03 -1.26 -4.97 114.94 127.64 1k2h s ASN 87 Ca 0.02 2.52 0.00 0.00 -1.03 0.00 0.00 52.86 54.37 1k2h s ASN 87 Cb 0.01 -2.61 0.00 0.00 -3.03 0.00 0.00 41.25 35.62 1k2h s ASN 87 CO 0.00 -2.22 0.00 0.33 -2.03 0.00 0.00 177.10 173.18 1k2h n PHE 88 N -2.39 -0.56 0.27 1.54 -0.00 -1.26 -4.84 117.46 110.22 1k2h n PHE 88 Ca 0.15 0.10 0.11 0.00 -0.00 0.00 0.00 57.45 57.81 1k2h n PHE 88 Cb 0.49 0.19 0.02 0.00 -0.00 0.00 0.00 39.48 40.18 1k2h n PHE 88 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 1k2h n PHE 89 N -3.26 0.69 -1.18 -5.13 -0.00 -1.26 -4.23 117.46 103.10 1k2h n PHE 89 Ca 0.00 0.20 -0.20 0.00 -0.00 0.00 0.00 57.45 57.45 1k2h n PHE 89 Cb 0.12 -0.78 -0.04 0.00 -0.00 0.00 0.00 39.48 38.79 1k2h n PHE 89 CO 0.00 0.00 0.00 0.91 -0.00 0.00 0.00 176.76 177.67 1k2h n TRP 90 N -2.41 1.25 -2.26 -5.13 8.01 -1.26 -4.95 117.44 110.69 1k2h n TRP 90 Ca 0.01 -1.83 -0.35 0.00 -1.31 0.00 0.00 57.50 54.01 1k2h n TRP 90 Cb 0.51 -1.23 0.00 0.00 -2.01 0.00 0.00 31.31 28.58 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 -1.25 3.36 0.67 -0.99 0.41 -1.26 -4.84 118.70 114.79 1k2h s GLU 91 Ca 0.48 1.60 -0.16 0.00 -0.41 0.00 0.00 54.97 56.49 1k2h s GLU 91 Cb 0.31 -2.01 0.00 0.00 -1.78 0.00 0.00 34.13 30.66 1k2h s GLU 91 CO -0.11 -0.84 1.17 0.54 -0.49 0.00 0.00 175.26 175.53 1k2h s ASN 92 N -1.79 4.79 0.00 -0.19 4.22 -1.26 -5.14 114.94 115.57 1k2h s ASN 92 Ca 0.73 2.23 0.00 0.00 -2.14 0.00 0.00 52.86 53.68 1k2h s ASN 92 Cb -0.24 -2.58 0.00 0.00 1.28 0.00 0.00 41.25 39.72 1k2h s ASN 92 CO 0.27 -1.85 0.00 -0.24 -2.04 0.00 0.00 177.10 173.23