#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 5.61 0.09 1.61 0.01 -1.26 -4.84 113.70 114.92 1k2h s SER 2 Ca 0.00 -0.04 -0.23 0.00 1.31 0.00 0.00 55.95 56.98 1k2h s SER 2 Cb 0.00 -1.06 -0.15 0.00 0.21 0.00 0.00 66.02 65.02 1k2h s SER 2 CO 0.00 -0.84 1.73 -0.33 0.41 0.00 0.00 173.24 174.21 1k2h h GLU 3 N 0.40 -0.01 -0.03 12.44 5.08 -2.06 0.30 114.58 130.70 1k2h h GLU 3 Ca -0.43 0.00 -0.13 0.00 -1.00 0.00 0.00 59.36 57.80 1k2h h GLU 3 Cb 1.28 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.54 1k2h h GLU 3 CO 0.52 0.01 -0.49 -0.07 -1.00 0.00 0.00 179.01 177.97 1k2h h LEU 4 N -0.02 0.49 -0.84 1.33 -0.00 -2.00 -3.09 115.31 111.17 1k2h h LEU 4 Ca -0.00 -0.72 -0.00 0.00 -0.00 0.00 0.00 57.88 57.16 1k2h h LEU 4 Cb 0.02 -0.15 -0.04 0.00 -0.00 0.00 0.00 40.66 40.49 1k2h h LEU 4 CO 0.00 1.14 0.52 -0.08 -0.00 0.00 0.00 178.44 180.02 1k2h h GLU 5 N -0.11 1.13 -0.96 1.13 4.81 -1.94 -2.37 114.58 116.27 1k2h h GLU 5 Ca -0.05 -0.09 0.01 0.00 -0.13 0.00 0.00 59.36 59.09 1k2h h GLU 5 Cb 1.18 -0.24 -0.05 0.00 0.63 0.00 0.00 28.75 30.27 1k2h h GLU 5 CO 0.10 0.78 0.62 1.15 -0.73 0.00 0.00 179.01 180.93 1k2h h THR 6 N 1.15 1.25 -0.83 0.32 2.02 -0.46 -2.15 112.91 114.22 1k2h h THR 6 Ca 0.30 -0.48 -0.04 0.00 0.77 0.00 0.00 66.41 66.97 1k2h h THR 6 Cb -0.07 -0.15 -0.04 0.00 -1.74 0.00 0.00 68.15 66.16 1k2h h THR 6 CO -0.06 0.25 0.38 0.00 0.37 0.00 0.00 175.52 176.46 1k2h h ALA 7 N 1.34 1.07 -0.80 6.16 0.00 -1.35 -2.52 119.26 123.17 1k2h h ALA 7 Ca 0.35 -0.17 -0.02 0.00 0.00 0.00 0.00 54.91 55.06 1k2h h ALA 7 Cb -0.13 -0.33 -0.04 0.00 0.00 0.00 0.00 17.79 17.30 1k2h h ALA 7 CO -0.07 0.66 0.41 1.98 0.00 0.00 0.00 179.25 182.22 1k2h h MET 8 N 1.19 1.13 -0.96 0.00 -1.53 -1.05 -2.64 114.93 111.08 1k2h h MET 8 Ca 0.28 -0.15 -0.00 0.00 -3.44 0.00 0.00 59.70 56.39 1k2h h MET 8 Cb 0.15 -0.21 -0.05 0.00 -0.55 0.00 0.00 31.60 30.94 1k2h h MET 8 CO -0.03 0.86 0.60 1.49 0.14 0.00 0.00 176.91 179.97 1k2h h GLU 9 N 1.12 1.29 -1.00 0.39 4.57 -1.02 -2.57 114.58 117.35 1k2h h GLU 9 Ca 0.28 -0.10 0.01 0.00 -1.18 0.00 0.00 59.36 58.36 1k2h h GLU 9 Cb 0.08 -0.28 -0.05 0.00 -0.16 0.00 0.00 28.75 28.34 1k2h h GLU 9 CO -0.04 0.88 0.66 1.15 -1.18 0.00 0.00 179.01 180.48 1k2h h THR 10 N 1.32 1.26 -1.00 0.32 2.02 -1.18 -2.22 112.91 113.42 1k2h h THR 10 Ca 0.35 -0.48 0.01 0.00 0.77 0.00 0.00 66.41 67.06 1k2h h THR 10 Cb -0.09 -0.21 -0.05 0.00 -1.74 0.00 0.00 68.15 66.05 1k2h h THR 10 CO -0.07 0.25 0.66 -0.07 0.37 0.00 0.00 175.52 176.66 1k2h h LEU 11 N 1.36 1.15 -0.92 2.58 3.38 -1.35 -1.52 115.31 119.99 1k2h h LEU 11 Ca 0.37 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 58.31 1k2h h LEU 11 Cb -0.15 -0.29 -0.05 0.00 0.09 0.00 0.00 40.66 40.27 1k2h h LEU 11 CO -0.08 0.84 0.61 0.40 0.09 0.00 0.00 178.44 180.30 1k2h h ILE 12 N 1.36 1.24 -0.13 1.22 2.04 -1.35 -1.34 117.51 120.55 1k2h h ILE 12 Ca 0.37 -0.44 -0.03 0.00 1.00 0.00 0.00 64.86 65.76 1k2h h ILE 12 Cb -0.15 -0.12 -0.01 0.00 -0.74 0.00 0.00 36.82 35.80 1k2h h ILE 12 CO -0.08 0.23 -0.04 -1.13 0.00 0.00 0.00 178.15 177.13 1k2h h ASN 13 N 1.25 0.17 -0.04 1.72 -1.24 -1.10 -2.90 115.58 113.44 1k2h h ASN 13 Ca 0.34 -0.02 0.00 0.00 0.71 0.00 0.00 56.30 57.33 1k2h h ASN 13 Cb -0.14 -0.04 -0.00 0.00 0.73 0.00 0.00 38.32 38.86 1k2h h ASN 13 CO -0.07 0.24 0.02 0.58 -1.29 0.00 0.00 177.43 176.92 1k2h h VAL 14 N 0.18 1.01 -0.12 2.57 2.07 -0.71 -0.78 116.25 120.47 1k2h h VAL 14 Ca 0.04 -0.02 0.03 0.00 0.82 0.00 0.00 66.70 67.58 1k2h h VAL 14 Cb 0.20 0.95 -0.00 0.00 -1.52 0.00 0.00 31.29 30.91 1k2h h VAL 14 CO 0.01 0.01 0.16 -0.26 0.02 0.00 0.00 177.57 177.51 1k2h h PHE 15 N 0.05 0.00 -1.00 1.57 0.04 -1.49 0.11 116.94 116.22 1k2h h PHE 15 Ca 0.02 0.00 0.01 0.00 2.80 0.00 0.00 57.97 60.79 1k2h h PHE 15 Cb -0.00 0.00 -0.05 0.00 2.20 0.00 0.00 35.95 38.10 1k2h h PHE 15 CO -0.08 0.00 0.66 1.25 -0.60 0.00 0.00 178.31 179.54 1k2h h HIS 16 N 0.00 1.26 0.44 -0.55 2.76 -1.13 2.42 115.15 120.35 1k2h h HIS 16 Ca 0.06 0.03 -0.02 0.00 -2.20 0.00 0.00 60.37 58.23 1k2h h HIS 16 Cb 0.38 -0.43 0.00 0.00 1.55 0.00 0.00 27.41 28.92 1k2h h HIS 16 CO 0.00 0.79 -0.21 0.00 -1.30 0.00 0.00 177.93 177.21 1k2h h ALA 17 N 1.36 -0.59 0.00 5.26 0.00 -0.75 -3.09 119.26 121.45 1k2h h ALA 17 Ca 0.37 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 55.12 1k2h h ALA 17 Cb -0.16 0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.86 1k2h h ALA 17 CO -0.08 -0.57 -0.25 0.45 0.00 0.00 0.00 179.25 178.79 1k2h h HIS 18 N -1.12 0.00 0.00 0.00 3.86 -1.58 -3.39 115.15 112.93 1k2h h HIS 18 Ca -0.06 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.15 1k2h h HIS 18 Cb 0.50 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.97 1k2h h HIS 18 CO 0.01 0.00 0.00 0.43 0.86 0.00 0.00 177.93 179.23 1k2h n SER 19 N -3.91 0.47 -0.26 2.45 7.64 -0.55 -3.38 113.62 116.07 1k2h n SER 19 Ca -0.04 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.44 1k2h n SER 19 Cb 0.13 -0.70 0.00 0.00 -1.01 0.00 0.00 64.21 62.63 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 0.36 0.09 0.09 0.23 0.00 0.80 -3.09 105.19 103.69 1k2h n GLY 20 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.06 0.78 -0.26 1.61 0.00 -1.22 -4.76 118.16 114.25 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 0.04 -1.07 0.00 0.00 0.00 0.00 0.00 35.03 34.00 1k2h n LYS 21 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.40 175.49 1k2h n GLU 22 N -0.38 0.00 0.00 1.64 2.13 -1.18 -4.78 120.64 118.07 1k2h n GLU 22 Ca 0.00 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.82 1k2h n GLU 22 Cb 0.04 -4.18 0.00 0.00 0.27 0.00 0.00 31.44 27.57 1k2h n GLU 22 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1k2h n GLY 23 N -2.00 0.99 3.37 8.31 0.00 -1.26 -4.72 105.19 109.89 1k2h n GLY 23 Ca 0.00 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.58 1k2h n GLY 23 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 1k2h s ASP 24 N -1.19 6.09 0.22 1.61 -4.77 -1.26 -4.93 116.67 112.44 1k2h s ASP 24 Ca 0.00 -1.36 -0.07 0.00 -3.30 0.00 0.00 52.55 47.82 1k2h s ASP 24 Cb 0.00 -2.16 0.18 0.00 -1.09 0.00 0.00 42.92 39.85 1k2h s ASP 24 CO 0.00 -0.64 1.80 0.11 0.70 0.00 0.00 175.17 177.14 1k2h h LYS 25 N 8.72 1.22 -6.65 2.11 1.57 -1.85 -3.43 116.57 118.26 1k2h h LYS 25 Ca -0.28 -0.20 -0.43 0.00 -1.87 0.00 0.00 60.65 57.88 1k2h h LYS 25 Cb 1.11 -0.21 0.22 0.00 0.08 0.00 0.00 32.23 33.43 1k2h h LYS 25 CO 0.87 0.95 -0.94 0.66 -0.57 0.00 0.00 179.45 180.42 1k2h n TYR 26 N -4.29 -1.57 0.00 -1.35 4.01 -1.26 -4.84 117.16 107.86 1k2h n TYR 26 Ca 0.08 0.07 0.00 0.00 -0.16 0.00 0.00 57.90 57.89 1k2h n TYR 26 Cb 0.16 -1.54 0.00 0.00 -0.31 0.00 0.00 39.34 37.65 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 -2.35 0.00 -3.12 -0.72 3.00 -0.88 -4.77 118.16 109.32 1k2h n LYS 27 Ca 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 58.31 58.33 1k2h n LYS 27 Cb 0.60 -0.52 0.00 0.00 0.00 0.00 0.00 35.03 35.11 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 -0.02 0.00 -4.49 3.14 -0.00 -1.12 -4.58 117.00 109.92 1k2h n LEU 28 Ca 0.00 0.00 -0.42 0.00 -0.00 0.00 0.00 56.01 55.59 1k2h n LEU 28 Cb 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 43.42 43.43 1k2h n LEU 28 CO 0.00 0.00 0.21 -1.54 -0.00 0.00 0.00 177.39 176.06 1k2h n SER 29 N 0.37 -0.29 0.04 1.45 3.41 -1.26 -2.22 113.62 115.12 1k2h n SER 29 Ca 0.00 0.96 -0.12 0.00 -0.26 0.00 0.00 58.87 59.45 1k2h n SER 29 Cb 0.00 -1.17 -0.07 0.00 -0.26 0.00 0.00 64.21 62.71 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 1.03 0.00 -0.91 4.33 1.57 -1.50 -0.51 116.57 120.59 1k2h h LYS 30 Ca -0.41 -0.00 0.10 0.00 -1.87 0.00 0.00 60.65 58.47 1k2h h LYS 30 Cb 1.38 -0.00 -0.08 0.00 0.08 0.00 0.00 32.23 33.62 1k2h h LYS 30 CO 0.53 0.01 0.55 -0.22 -0.57 0.00 0.00 179.45 179.75 1k2h h LYS 31 N 0.00 0.88 -0.12 3.15 1.63 -1.60 -0.39 116.57 120.13 1k2h h LYS 31 Ca 0.00 -0.05 -0.16 0.00 -0.85 0.00 0.00 60.65 59.58 1k2h h LYS 31 Cb 0.00 -0.20 -0.01 0.00 -0.60 0.00 0.00 32.23 31.43 1k2h h LYS 31 CO -0.00 0.58 -0.62 1.49 -3.45 0.00 0.00 179.45 177.45 1k2h h GLU 32 N 0.91 0.42 -0.54 1.90 4.57 -1.77 -3.08 114.58 116.99 1k2h h GLU 32 Ca 0.44 -0.30 0.00 0.00 -1.18 0.00 0.00 59.36 58.32 1k2h h GLU 32 Cb 0.39 0.05 -0.03 0.00 -0.16 0.00 0.00 28.75 29.00 1k2h h GLU 32 CO -0.25 0.91 0.35 1.25 -1.18 0.00 0.00 179.01 180.10 1k2h h LEU 33 N 0.31 0.62 -0.39 1.64 7.12 0.58 -1.55 115.31 123.64 1k2h h LEU 33 Ca -0.01 -0.02 -0.16 0.00 0.13 0.00 0.00 57.88 57.82 1k2h h LEU 33 Cb 1.17 -0.15 -0.01 0.00 -0.53 0.00 0.00 40.66 41.14 1k2h h LEU 33 CO 0.11 0.45 -0.40 0.50 -0.13 0.00 0.00 178.44 178.97 1k2h h LYS 34 N 0.73 0.93 -0.75 1.25 1.63 -1.35 -2.28 116.57 116.73 1k2h h LYS 34 Ca 0.20 -0.50 -0.06 0.00 -0.85 0.00 0.00 60.65 59.44 1k2h h LYS 34 Cb -0.08 0.02 -0.03 0.00 -0.60 0.00 0.00 32.23 31.54 1k2h h LYS 34 CO -0.04 1.16 0.23 -0.44 -3.45 0.00 0.00 179.45 176.91 1k2h h ASP 35 N 0.76 1.08 0.40 4.20 3.32 -1.43 -1.15 116.42 123.60 1k2h h ASP 35 Ca 0.06 -0.20 -0.02 0.00 0.02 0.00 0.00 57.03 56.88 1k2h h ASP 35 Cb 1.00 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 40.27 1k2h h ASP 35 CO 0.10 1.00 -0.19 0.25 -1.72 0.00 0.00 179.24 178.68 1k2h h LEU 36 N 1.11 -0.45 -0.15 1.55 5.85 -1.20 -3.16 115.31 118.86 1k2h h LEU 36 Ca 0.24 -0.12 -0.23 0.00 0.84 0.00 0.00 57.88 58.61 1k2h h LEU 36 Cb 0.31 0.12 0.01 0.00 0.37 0.00 0.00 40.66 41.47 1k2h h LEU 36 CO -0.01 -0.05 -0.80 -0.07 -0.34 0.00 0.00 178.44 177.17 1k2h h LEU 37 N -0.94 0.95 -1.92 2.25 4.07 -1.46 -3.03 115.31 115.23 1k2h h LEU 37 Ca -0.05 -0.63 0.19 0.00 0.08 0.00 0.00 57.88 57.46 1k2h h LEU 37 Cb 0.55 -0.28 -0.03 0.00 1.08 0.00 0.00 40.66 41.98 1k2h h LEU 37 CO 0.09 1.44 0.49 -0.61 -1.08 0.00 0.00 178.44 178.76 1k2h h GLN 38 N 0.53 0.07 -0.07 1.13 5.75 -1.34 1.10 115.11 122.29 1k2h h GLN 38 Ca -0.06 -0.00 -0.22 0.00 -0.15 0.00 0.00 58.65 58.21 1k2h h GLN 38 Cb 1.44 -0.02 0.01 0.00 1.07 0.00 0.00 27.48 29.99 1k2h h GLN 38 CO 0.17 0.05 -0.82 1.15 -2.65 0.00 0.00 178.83 176.72 1k2h h THR 39 N 0.07 1.31 -0.01 2.39 2.02 -1.49 -2.14 112.91 115.06 1k2h h THR 39 Ca 0.33 -2.07 -0.15 0.00 0.77 0.00 0.00 66.41 65.30 1k2h h THR 39 Cb 1.21 2.23 -0.02 0.00 -1.74 0.00 0.00 68.15 69.83 1k2h h THR 39 CO -0.03 0.64 -0.68 -0.08 0.37 0.00 0.00 175.52 175.74 1k2h h GLU 40 N 0.35 0.06 -0.92 6.66 4.57 -0.46 -2.90 114.58 121.94 1k2h h GLU 40 Ca -0.08 -0.05 -0.31 0.00 -1.18 0.00 0.00 59.36 57.74 1k2h h GLU 40 Cb 1.47 0.01 -0.19 0.00 -0.16 0.00 0.00 28.75 29.89 1k2h h GLU 40 CO 0.17 0.72 0.40 1.28 -1.18 0.00 0.00 179.01 180.39 1k2h n LEU 41 N -3.75 5.69 -0.38 1.64 4.77 0.35 -4.51 117.00 120.80 1k2h n LEU 41 Ca -0.01 -2.99 -0.02 0.00 -0.03 0.00 0.00 56.01 52.96 1k2h n LEU 41 Cb 0.67 -0.74 0.11 0.00 -2.33 0.00 0.00 43.42 41.13 1k2h n LEU 41 CO 0.44 0.84 1.30 0.28 -1.33 0.00 0.00 177.39 178.92 1k2h h SER 42 N 1.36 1.15 -0.02 -1.43 0.02 -1.17 -1.56 113.55 111.91 1k2h h SER 42 Ca 0.39 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 61.31 1k2h h SER 42 Cb 2.30 -0.28 -0.00 0.00 0.14 0.00 0.00 62.40 64.55 1k2h h SER 42 CO 0.76 0.83 0.01 0.28 -1.14 0.00 0.00 176.83 177.58 1k2h h SER 43 N 1.36 0.00 0.32 3.07 0.02 -1.86 0.61 113.55 117.06 1k2h h SER 43 Ca 0.37 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.32 1k2h h SER 43 Cb -0.14 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.40 1k2h h SER 43 CO -0.09 0.00 0.00 -0.26 -1.14 0.00 0.00 176.83 175.34 1k2h h PHE 44 N 0.00 0.00 0.00 3.45 0.04 -1.63 1.34 116.94 120.14 1k2h h PHE 44 Ca 0.01 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.78 1k2h h PHE 44 Cb 0.04 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.19 1k2h h PHE 44 CO 0.00 0.00 0.00 1.28 -0.60 0.00 0.00 178.31 178.99 1k2h n LEU 45 N -2.55 0.00 -0.37 1.54 4.77 0.21 -3.38 117.00 117.22 1k2h n LEU 45 Ca -0.01 0.21 -0.02 0.00 -0.03 0.00 0.00 56.01 56.17 1k2h n LEU 45 Cb 0.13 -0.21 0.12 0.00 -2.33 0.00 0.00 43.42 41.12 1k2h n LEU 45 CO 0.17 -0.03 1.30 0.44 -1.33 0.00 0.00 177.39 177.93 1k2h h ASP 46 N 0.00 1.14 -1.60 -1.43 3.32 0.17 -3.36 116.42 114.66 1k2h h ASP 46 Ca 0.00 -0.03 -0.44 0.00 0.02 0.00 0.00 57.03 56.58 1k2h h ASP 46 Cb 0.18 -0.28 -0.30 0.00 0.22 0.00 0.00 39.33 39.14 1k2h h ASP 46 CO 0.00 0.82 -0.85 0.55 -1.72 0.00 0.00 179.24 178.04 1k2h n VAL 47 N -4.39 -0.63 -2.00 -1.35 3.14 -1.22 -5.10 118.33 106.79 1k2h n VAL 47 Ca 0.12 -2.86 -0.43 0.00 -2.96 0.00 0.00 64.34 58.21 1k2h n VAL 47 Cb 0.02 -0.75 -0.03 0.00 -1.06 0.00 0.00 33.84 32.02 1k2h n VAL 47 CO 0.00 0.00 0.00 -1.58 -6.46 0.00 0.00 176.83 168.79 1k2h s GLN 48 N -0.09 3.92 -0.06 1.45 0.74 -1.26 -4.49 119.66 119.88 1k2h s GLN 48 Ca 0.33 1.97 -0.05 0.00 0.05 0.00 0.00 55.36 57.66 1k2h s GLN 48 Cb 0.11 -4.05 -0.02 0.00 1.10 0.00 0.00 33.01 30.15 1k2h s GLN 48 CO -0.15 -1.15 -0.10 1.63 -0.55 0.00 0.00 175.29 174.97 1k2h n LYS 49 N 7.52 0.17 -3.11 1.67 5.02 1.09 -4.81 118.16 125.72 1k2h n LYS 49 Ca 0.19 0.15 -0.45 0.00 -2.02 0.00 0.00 58.31 56.18 1k2h n LYS 49 Cb 0.44 -0.89 -0.04 0.00 -0.02 0.00 0.00 35.03 34.53 1k2h n LYS 49 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 1k2h s ASP 50 N -4.52 6.38 0.31 4.39 1.01 -1.04 -4.84 116.67 118.36 1k2h s ASP 50 Ca -0.08 -1.78 0.26 0.00 0.71 0.00 0.00 52.55 51.65 1k2h s ASP 50 Cb 0.01 -2.31 0.99 0.00 1.01 0.00 0.00 42.92 42.63 1k2h s ASP 50 CO 0.12 -1.01 1.77 0.00 0.21 0.00 0.00 175.17 176.26 1k2h h ALA 51 N 8.86 1.00 -0.41 5.23 0.00 -1.87 -2.88 119.26 129.19 1k2h h ALA 51 Ca -0.13 0.00 -0.15 0.00 0.00 0.00 0.00 54.91 54.63 1k2h h ALA 51 Cb 1.06 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 1k2h h ALA 51 CO 1.04 0.00 -0.35 -0.44 0.00 0.00 0.00 179.25 179.51 1k2h h ASP 52 N 0.00 1.02 0.17 0.00 3.32 -1.98 -0.21 116.42 118.73 1k2h h ASP 52 Ca 0.00 -0.45 -0.01 0.00 0.02 0.00 0.00 57.03 56.59 1k2h h ASP 52 Cb 0.48 -0.28 0.00 0.00 0.22 0.00 0.00 39.33 39.75 1k2h h ASP 52 CO 0.00 1.25 -0.08 0.00 -1.72 0.00 0.00 179.24 178.69 1k2h h ALA 53 N 0.80 -0.23 -0.68 3.45 0.00 -1.86 -1.91 119.26 118.82 1k2h h ALA 53 Ca 0.07 -0.18 0.06 0.00 0.00 0.00 0.00 54.91 54.86 1k2h h ALA 53 Cb 0.94 0.09 -0.04 0.00 0.00 0.00 0.00 17.79 18.78 1k2h h ALA 53 CO 0.09 -0.46 0.45 0.28 0.00 0.00 0.00 179.25 179.61 1k2h h VAL 54 N -0.57 1.03 -0.94 0.00 2.07 -1.58 -1.01 116.25 115.25 1k2h h VAL 54 Ca -0.02 -0.25 -0.00 0.00 0.82 0.00 0.00 66.70 67.24 1k2h h VAL 54 Cb 0.43 0.25 -0.05 0.00 -1.52 0.00 0.00 31.29 30.40 1k2h h VAL 54 CO 0.04 0.13 0.57 -0.78 0.02 0.00 0.00 177.57 177.55 1k2h h ASP 55 N 0.72 1.13 -0.48 0.57 1.82 -0.75 -2.20 116.42 117.23 1k2h h ASP 55 Ca 0.29 -0.07 -0.09 0.00 -0.39 0.00 0.00 57.03 56.77 1k2h h ASP 55 Cb 0.21 -0.28 -0.02 0.00 0.68 0.00 0.00 39.33 39.92 1k2h h ASP 55 CO -0.09 0.86 -0.05 0.11 -1.61 0.00 0.00 179.24 178.47 1k2h h LYS 56 N 1.30 0.93 -1.00 0.28 1.57 -0.39 -2.51 116.57 116.75 1k2h h LYS 56 Ca 0.34 -0.30 0.03 0.00 -1.87 0.00 0.00 60.65 58.85 1k2h h LYS 56 Cb -0.06 -0.08 -0.06 0.00 0.08 0.00 0.00 32.23 32.11 1k2h h LYS 56 CO -0.06 0.95 0.66 0.82 -0.57 0.00 0.00 179.45 181.25 1k2h h ILE 57 N 0.85 1.20 -0.10 1.86 2.04 -0.99 0.65 117.51 123.01 1k2h h ILE 57 Ca 0.15 -0.45 -0.00 0.00 1.00 0.00 0.00 64.86 65.56 1k2h h ILE 57 Cb 0.56 -0.21 -0.01 0.00 -0.74 0.00 0.00 36.82 36.43 1k2h h ILE 57 CO 0.03 0.24 0.05 0.24 0.00 0.00 0.00 178.15 178.71 1k2h h MET 58 N 1.30 0.14 -0.93 2.37 2.86 -0.99 -2.33 114.93 117.35 1k2h h MET 58 Ca 0.39 -0.01 -0.01 0.00 -2.06 0.00 0.00 59.70 58.01 1k2h h MET 58 Cb -0.05 -0.03 -0.04 0.00 0.06 0.00 0.00 31.60 31.54 1k2h h MET 58 CO -0.11 0.11 0.54 -0.22 1.06 0.00 0.00 176.91 178.29 1k2h h LYS 59 N 0.14 1.28 -0.36 1.72 3.64 -0.72 -1.57 116.57 120.70 1k2h h LYS 59 Ca 0.04 -0.13 -0.15 0.00 -1.27 0.00 0.00 60.65 59.13 1k2h h LYS 59 Cb 0.01 -0.26 -0.01 0.00 -0.41 0.00 0.00 32.23 31.57 1k2h h LYS 59 CO -0.01 0.91 -0.38 0.93 -2.27 0.00 0.00 179.45 178.64 1k2h h GLU 60 N 1.29 0.89 -0.01 1.90 4.39 -1.39 -0.70 114.58 120.95 1k2h h GLU 60 Ca 0.33 -0.48 -0.11 0.00 0.34 0.00 0.00 59.36 59.45 1k2h h GLU 60 Cb -0.02 0.02 -0.01 0.00 -0.10 0.00 0.00 28.75 28.64 1k2h h GLU 60 CO -0.06 1.12 -0.50 -0.07 -1.16 0.00 0.00 179.01 178.35 1k2h h LEU 61 N 0.69 0.02 0.00 1.33 -0.00 -1.46 -3.09 115.31 112.80 1k2h h LEU 61 Ca 0.05 -0.01 -0.28 0.00 -0.00 0.00 0.00 57.88 57.64 1k2h h LEU 61 Cb 0.97 -0.01 -0.05 0.00 -0.00 0.00 0.00 40.66 41.58 1k2h h LEU 61 CO 0.09 0.52 -1.84 0.47 -0.00 0.00 0.00 178.44 177.68 1k2h n ASP 62 N -3.95 0.62 0.05 -0.43 8.00 -0.61 -1.19 116.55 119.05 1k2h n ASP 62 Ca -0.02 0.29 -0.04 0.00 0.71 0.00 0.00 54.79 55.73 1k2h n ASP 62 Cb 0.52 0.31 0.17 0.00 -0.02 0.00 0.00 41.12 42.10 1k2h n ASP 62 CO 0.00 0.00 0.00 1.05 -0.39 0.00 0.00 177.20 177.86 1k2h h GLU 63 N 0.00 0.39 -0.05 -1.24 4.11 -1.17 -3.38 114.58 113.25 1k2h h GLU 63 Ca -0.32 -0.19 -0.23 0.00 0.07 0.00 0.00 59.36 58.69 1k2h h GLU 63 Cb 1.97 -0.00 -0.15 0.00 0.50 0.00 0.00 28.75 31.07 1k2h h GLU 63 CO 0.06 0.73 -0.49 -1.71 0.07 0.00 0.00 179.01 177.67 1k2h n ASN 64 N -4.03 -2.72 0.29 3.06 5.15 -1.17 -4.97 115.26 110.88 1k2h n ASN 64 Ca -0.02 -3.38 0.18 0.00 -0.60 0.00 0.00 54.58 50.76 1k2h n ASN 64 Cb 0.50 1.81 0.99 0.00 -0.53 0.00 0.00 39.78 42.54 1k2h n ASN 64 CO 0.00 0.00 0.00 1.23 1.40 0.00 0.00 177.26 179.89 1k2h h GLY 65 N 3.78 0.00 1.22 8.20 0.00 -1.32 0.38 103.07 115.33 1k2h h GLY 65 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.20 1k2h h GLY 65 CO 0.29 0.00 -0.00 1.34 0.00 0.00 0.00 176.54 178.17 1k2h n ASP 66 N -3.49 0.05 -2.68 0.19 -0.08 -1.26 -1.69 116.55 107.58 1k2h n ASP 66 Ca -0.02 -0.62 0.00 0.00 -1.51 0.00 0.00 54.79 52.64 1k2h n ASP 66 Cb 0.16 -0.13 0.00 0.00 2.34 0.00 0.00 41.12 43.50 1k2h n ASP 66 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1k2h n GLY 67 N 1.14 -1.48 3.39 0.27 0.00 0.13 -4.77 105.19 103.88 1k2h n GLY 67 Ca 0.19 -1.17 -0.12 0.00 0.00 0.00 0.00 46.02 44.92 1k2h n GLY 67 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1k2h s GLU 68 N 0.00 1.17 0.06 1.61 -1.05 -1.26 -3.18 118.70 116.05 1k2h s GLU 68 Ca 0.00 -0.45 0.05 0.00 -0.15 0.00 0.00 54.97 54.43 1k2h s GLU 68 Cb 0.00 0.53 -0.03 0.00 -0.44 0.00 0.00 34.13 34.20 1k2h s GLU 68 CO 0.00 -0.48 -0.15 0.14 0.95 0.00 0.00 175.26 175.73 1k2h s VAL 69 N -3.38 1.16 0.09 1.83 -7.23 -0.94 -4.74 120.40 107.19 1k2h s VAL 69 Ca -0.00 -1.18 0.00 0.00 -1.81 0.00 0.00 61.98 58.99 1k2h s VAL 69 Cb -0.00 -1.08 -0.00 0.00 0.56 0.00 0.00 36.38 35.86 1k2h s VAL 69 CO -0.09 -0.10 0.00 0.47 -0.31 0.00 0.00 175.10 175.07 1k2h n ASP 70 N 1.57 2.07 -0.09 4.85 8.00 -1.26 -2.07 116.55 129.62 1k2h n ASP 70 Ca -0.20 -1.41 -0.08 0.00 0.71 0.00 0.00 54.79 53.82 1k2h n ASP 70 Cb 0.54 0.08 -0.02 0.00 -0.02 0.00 0.00 41.12 41.71 1k2h n ASP 70 CO 0.00 0.00 0.00 2.19 -0.39 0.00 0.00 177.20 179.00 1k2h h PHE 71 N 1.06 -0.83 0.00 1.24 -0.00 -1.93 1.37 116.94 117.85 1k2h h PHE 71 Ca -0.07 0.05 -0.08 0.00 -0.00 0.00 0.00 57.97 57.86 1k2h h PHE 71 Cb 0.23 0.42 -0.01 0.00 -0.00 0.00 0.00 35.95 36.59 1k2h h PHE 71 CO 0.00 -0.37 -0.40 0.37 -0.00 0.00 0.00 178.31 177.91 1k2h h GLN 72 N -0.27 0.00 0.15 6.09 -0.00 -1.98 -1.71 115.11 117.38 1k2h h GLN 72 Ca 0.16 0.00 -0.30 0.00 -0.00 0.00 0.00 58.65 58.51 1k2h h GLN 72 Cb 0.52 0.00 0.01 0.00 0.00 0.00 0.00 27.48 28.01 1k2h h GLN 72 CO -0.48 0.40 -1.39 1.49 0.00 0.00 0.00 178.83 178.86 1k2h h GLU 73 N 0.00 0.32 -0.19 1.69 4.81 -1.48 -2.26 114.58 117.47 1k2h h GLU 73 Ca -0.00 -0.54 -0.14 0.00 -0.13 0.00 0.00 59.36 58.55 1k2h h GLU 73 Cb 0.81 0.20 -0.01 0.00 0.63 0.00 0.00 28.75 30.39 1k2h h GLU 73 CO 0.05 1.23 -0.46 0.35 -0.73 0.00 0.00 179.01 179.46 1k2h h PHE 74 N 0.09 0.56 -0.08 0.92 3.57 0.19 -2.09 116.94 120.10 1k2h h PHE 74 Ca -0.19 -0.18 -0.18 0.00 3.53 0.00 0.00 57.97 60.95 1k2h h PHE 74 Cb 2.02 -0.12 0.01 0.00 2.79 0.00 0.00 35.95 40.66 1k2h h PHE 74 CO 0.08 0.84 -0.65 0.28 -2.23 0.00 0.00 178.31 176.63 1k2h h VAL 75 N 0.38 1.35 -0.33 1.41 2.07 -1.37 -2.35 116.25 117.40 1k2h h VAL 75 Ca 0.02 -1.96 -0.15 0.00 0.82 0.00 0.00 66.70 65.44 1k2h h VAL 75 Cb 0.95 2.25 -0.00 0.00 -1.52 0.00 0.00 31.29 32.96 1k2h h VAL 75 CO 0.08 0.60 -0.37 0.58 0.02 0.00 0.00 177.57 178.48 1k2h h VAL 76 N 0.21 1.28 -0.32 2.57 2.07 -1.39 -2.02 116.25 118.66 1k2h h VAL 76 Ca -0.06 -1.55 -0.15 0.00 0.82 0.00 0.00 66.70 65.76 1k2h h VAL 76 Cb 1.31 1.51 -0.01 0.00 -1.52 0.00 0.00 31.29 32.58 1k2h h VAL 76 CO 0.13 0.51 -0.42 0.25 0.02 0.00 0.00 177.57 178.06 1k2h h LEU 77 N 0.62 0.85 -0.38 2.57 5.85 -1.47 -2.42 115.31 120.93 1k2h h LEU 77 Ca 0.05 -0.40 -0.16 0.00 0.84 0.00 0.00 57.88 58.20 1k2h h LEU 77 Cb 0.96 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.75 1k2h h LEU 77 CO 0.09 1.16 -0.41 0.58 -0.34 0.00 0.00 178.44 179.52 1k2h h VAL 78 N 0.65 1.27 -1.00 1.05 2.07 -1.41 -2.04 116.25 116.84 1k2h h VAL 78 Ca 0.05 -1.59 0.01 0.00 0.82 0.00 0.00 66.70 65.99 1k2h h VAL 78 Cb 0.99 1.42 -0.05 0.00 -1.52 0.00 0.00 31.29 32.12 1k2h h VAL 78 CO 0.09 0.53 0.66 0.00 0.02 0.00 0.00 177.57 178.88 1k2h h ALA 79 N 0.77 1.29 -1.00 1.67 0.00 -1.31 -0.26 119.26 120.41 1k2h h ALA 79 Ca 0.05 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.90 1k2h h ALA 79 Cb 1.01 -0.41 -0.05 0.00 0.00 0.00 0.00 17.79 18.34 1k2h h ALA 79 CO 0.10 0.66 0.66 0.00 0.00 0.00 0.00 179.25 180.68 1k2h h ALA 80 N 1.37 1.29 -0.89 0.00 0.00 -1.08 -1.45 119.26 118.50 1k2h h ALA 80 Ca 0.37 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.19 1k2h h ALA 80 Cb -0.16 -0.40 -0.04 0.00 0.00 0.00 0.00 17.79 17.19 1k2h h ALA 80 CO -0.08 0.66 0.47 1.25 0.00 0.00 0.00 179.25 181.55 1k2h h LEU 81 N 1.35 1.13 -1.08 0.00 6.46 -0.36 -2.35 115.31 120.47 1k2h h LEU 81 Ca 0.37 -0.11 0.01 0.00 -0.12 0.00 0.00 57.88 58.02 1k2h h LEU 81 Cb -0.15 -0.29 -0.05 0.00 -0.73 0.00 0.00 40.66 39.44 1k2h h LEU 81 CO -0.08 0.92 0.61 0.74 -0.62 0.00 0.00 178.44 180.00 1k2h h THR 82 N 1.25 1.24 -0.68 1.05 2.02 -0.46 -1.10 112.91 116.23 1k2h h THR 82 Ca 0.31 -0.45 0.13 0.00 0.77 0.00 0.00 66.41 67.17 1k2h h THR 82 Cb 0.05 -0.11 -0.04 0.00 -1.74 0.00 0.00 68.15 66.30 1k2h h THR 82 CO -0.05 0.23 0.46 1.62 0.37 0.00 0.00 175.52 178.16 1k2h h VAL 83 N 1.26 0.84 0.00 3.16 3.04 -0.98 0.74 116.25 124.30 1k2h h VAL 83 Ca 0.34 -0.14 -0.02 0.00 -1.01 0.00 0.00 66.70 65.87 1k2h h VAL 83 Cb -0.13 0.40 -0.00 0.00 -2.01 0.00 0.00 31.29 29.54 1k2h h VAL 83 CO -0.07 0.07 -0.10 0.00 -1.01 0.00 0.00 177.57 176.46 1k2h h ALA 84 N 1.67 1.04 -1.55 3.17 0.00 -1.18 -3.32 119.26 119.09 1k2h h ALA 84 Ca 0.33 -0.09 -0.44 0.00 0.00 0.00 0.00 54.91 54.70 1k2h h ALA 84 Cb 0.72 -0.02 -0.34 0.00 0.00 0.00 0.00 17.79 18.15 1k2h h ALA 84 CO -0.10 0.13 -1.01 0.00 0.00 0.00 0.00 179.25 178.27 1k2h n ASN 86 N 0.58 2.03 -4.38 0.00 0.23 0.11 -4.84 115.26 109.00 1k2h n ASN 86 Ca 0.20 -1.43 -0.61 0.00 -0.53 0.00 0.00 54.58 52.21 1k2h n ASN 86 Cb 0.64 -0.42 -0.11 0.00 -2.08 0.00 0.00 39.78 37.81 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 1.59 1.02 -0.01 0.53 0.23 -1.26 -4.84 115.26 112.51 1k2h n ASN 87 Ca 0.00 0.77 -0.01 0.00 -0.53 0.00 0.00 54.58 54.81 1k2h n ASN 87 Cb 0.21 -0.94 -0.00 0.00 -2.08 0.00 0.00 39.78 36.97 1k2h n ASN 87 CO 0.00 0.00 0.00 0.33 -0.93 0.00 0.00 177.26 176.66 1k2h n PHE 88 N 6.98 0.10 -0.24 -2.53 -0.00 -1.26 -4.21 117.46 116.30 1k2h n PHE 88 Ca 0.48 0.04 -0.07 0.00 -0.00 0.00 0.00 57.45 57.90 1k2h n PHE 88 Cb -0.01 -0.24 0.04 0.00 -0.00 0.00 0.00 39.48 39.26 1k2h n PHE 88 CO 0.00 0.00 0.00 0.35 -0.00 0.00 0.00 176.76 177.11 1k2h h PHE 89 N -0.17 1.12 -0.60 -5.13 3.04 -2.03 -2.99 116.94 110.19 1k2h h PHE 89 Ca 0.00 -0.13 -0.44 0.00 3.98 0.00 0.00 57.97 61.38 1k2h h PHE 89 Cb 0.11 -0.32 -0.11 0.00 2.56 0.00 0.00 35.95 38.19 1k2h h PHE 89 CO -0.05 0.91 0.72 0.91 -2.02 0.00 0.00 178.31 178.78 1k2h n TRP 90 N -4.29 1.24 -1.94 0.41 8.01 -1.26 -4.96 117.44 114.65 1k2h n TRP 90 Ca 0.05 -2.01 -0.38 0.00 -1.31 0.00 0.00 57.50 53.85 1k2h n TRP 90 Cb 0.24 -1.63 0.03 0.00 -2.01 0.00 0.00 31.31 27.94 1k2h n TRP 90 CO 0.00 0.00 0.00 -1.83 -1.01 0.00 0.00 177.69 174.85 1k2h s GLU 91 N -0.31 3.29 0.69 -0.99 -1.05 -1.13 -4.81 118.70 114.39 1k2h s GLU 91 Ca 0.62 2.06 -0.14 0.00 -0.15 0.00 0.00 54.97 57.36 1k2h s GLU 91 Cb 0.32 -2.26 0.02 0.00 -0.44 0.00 0.00 34.13 31.76 1k2h s GLU 91 CO -0.11 -1.02 1.12 0.54 0.95 0.00 0.00 175.26 176.74 1k2h s ASN 92 N -1.14 4.82 0.00 0.83 2.20 -1.26 -5.09 114.94 115.30 1k2h s ASN 92 Ca 0.70 2.03 0.00 0.00 -0.94 0.00 0.00 52.86 54.65 1k2h s ASN 92 Cb -0.36 -2.55 0.00 0.00 -2.00 0.00 0.00 41.25 36.34 1k2h s ASN 92 CO 0.42 -1.82 0.00 -1.54 -2.94 0.00 0.00 177.10 171.22