#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 5.99 0.12 1.61 0.15 -1.26 -4.77 113.70 115.54 1k2h s SER 2 Ca 0.00 1.24 -0.20 0.00 0.70 0.00 0.00 55.95 57.69 1k2h s SER 2 Cb 0.00 -2.26 -0.08 0.00 -1.71 0.00 0.00 66.02 61.97 1k2h s SER 2 CO 0.00 -0.97 1.77 -0.33 1.20 0.00 0.00 173.24 174.91 1k2h h GLU 3 N -0.34 0.22 -0.24 5.44 5.08 -2.05 0.79 114.58 123.48 1k2h h GLU 3 Ca -0.45 -0.01 -0.15 0.00 -1.00 0.00 0.00 59.36 57.75 1k2h h GLU 3 Cb 1.21 -0.05 -0.00 0.00 0.50 0.00 0.00 28.75 30.41 1k2h h GLU 3 CO 0.62 0.15 -0.42 -0.07 -1.00 0.00 0.00 179.01 178.30 1k2h h LEU 4 N 0.23 0.79 -0.41 1.33 -0.00 -2.00 -2.58 115.31 112.66 1k2h h LEU 4 Ca 0.06 -0.53 -0.15 0.00 -0.00 0.00 0.00 57.88 57.26 1k2h h LEU 4 Cb -0.02 -0.23 -0.01 0.00 -0.00 0.00 0.00 40.66 40.40 1k2h h LEU 4 CO -0.01 1.17 -0.33 -0.08 -0.00 0.00 0.00 178.44 179.18 1k2h h GLU 5 N 0.44 0.96 -0.99 1.13 4.81 -1.91 -3.00 114.58 116.02 1k2h h GLU 5 Ca 0.02 -0.48 0.01 0.00 -0.13 0.00 0.00 59.36 58.78 1k2h h GLU 5 Cb 1.01 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 30.35 1k2h h GLU 5 CO 0.09 1.14 0.65 1.15 -0.73 0.00 0.00 179.01 181.31 1k2h h THR 6 N 0.79 1.26 -0.43 0.32 2.02 0.59 -2.67 112.91 114.79 1k2h h THR 6 Ca 0.08 -0.48 0.00 0.00 0.77 0.00 0.00 66.41 66.78 1k2h h THR 6 Cb 0.93 -0.19 -0.02 0.00 -1.74 0.00 0.00 68.15 67.12 1k2h h THR 6 CO 0.09 0.25 0.28 0.00 0.37 0.00 0.00 175.52 176.51 1k2h h ALA 7 N 1.37 0.55 -1.01 6.16 0.00 -1.32 -2.32 119.26 122.68 1k2h h ALA 7 Ca 0.36 -0.03 0.01 0.00 0.00 0.00 0.00 54.91 55.25 1k2h h ALA 7 Cb -0.14 -0.17 -0.05 0.00 0.00 0.00 0.00 17.79 17.43 1k2h h ALA 7 CO -0.08 -0.00 0.67 1.98 0.00 0.00 0.00 179.25 181.82 1k2h h MET 8 N 0.58 1.33 -0.67 0.00 -1.53 -1.43 -1.59 114.93 111.62 1k2h h MET 8 Ca 0.16 -0.08 0.01 0.00 -3.44 0.00 0.00 59.70 56.35 1k2h h MET 8 Cb -0.06 -0.30 -0.03 0.00 -0.55 0.00 0.00 31.60 30.65 1k2h h MET 8 CO -0.04 0.88 0.45 0.93 0.14 0.00 0.00 176.91 179.27 1k2h h GLU 9 N 1.37 0.88 -0.87 0.39 4.39 -1.16 -1.65 114.58 117.92 1k2h h GLU 9 Ca 0.37 -0.05 0.01 0.00 0.34 0.00 0.00 59.36 60.02 1k2h h GLU 9 Cb -0.16 -0.20 -0.04 0.00 -0.10 0.00 0.00 28.75 28.25 1k2h h GLU 9 CO -0.08 0.58 0.57 1.15 -1.16 0.00 0.00 179.01 180.07 1k2h h THR 10 N 0.90 1.23 -1.01 1.13 2.02 -0.80 -2.38 112.91 114.00 1k2h h THR 10 Ca 0.25 -0.42 0.01 0.00 0.77 0.00 0.00 66.41 67.02 1k2h h THR 10 Cb -0.09 -0.05 -0.05 0.00 -1.74 0.00 0.00 68.15 66.22 1k2h h THR 10 CO -0.06 0.22 0.67 -0.07 0.37 0.00 0.00 175.52 176.65 1k2h h LEU 11 N 1.19 1.16 -0.12 2.58 3.38 -1.18 -2.13 115.31 120.18 1k2h h LEU 11 Ca 0.32 -0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.26 1k2h h LEU 11 Cb -0.13 -0.29 -0.01 0.00 0.09 0.00 0.00 40.66 40.33 1k2h h LEU 11 CO -0.07 0.84 0.08 0.40 0.09 0.00 0.00 178.44 179.78 1k2h h ILE 12 N 1.36 1.04 -0.95 1.22 2.04 -1.42 -2.46 117.51 118.34 1k2h h ILE 12 Ca 0.37 -0.08 0.01 0.00 1.00 0.00 0.00 64.86 66.16 1k2h h ILE 12 Cb -0.15 0.87 -0.05 0.00 -0.74 0.00 0.00 36.82 36.75 1k2h h ILE 12 CO -0.08 0.04 0.63 0.78 0.00 0.00 0.00 178.15 179.52 1k2h h ASN 13 N 0.16 1.10 -0.90 1.72 2.35 -1.43 -2.24 115.58 116.34 1k2h h ASN 13 Ca 0.05 -0.03 0.01 0.00 -0.55 0.00 0.00 56.30 55.78 1k2h h ASN 13 Cb -0.01 -0.27 -0.04 0.00 0.05 0.00 0.00 38.32 38.04 1k2h h ASN 13 CO -0.01 0.79 0.60 0.58 -1.65 0.00 0.00 177.43 177.74 1k2h h VAL 14 N 1.29 1.23 -0.68 2.81 2.07 -1.05 -1.52 116.25 120.40 1k2h h VAL 14 Ca 0.35 -0.42 0.08 0.00 0.82 0.00 0.00 66.70 67.53 1k2h h VAL 14 Cb -0.15 -0.10 -0.04 0.00 -1.52 0.00 0.00 31.29 29.48 1k2h h VAL 14 CO -0.08 0.22 0.45 -0.26 0.02 0.00 0.00 177.57 177.93 1k2h h PHE 15 N 1.22 0.62 -0.79 1.57 -1.00 -0.94 0.29 116.94 117.91 1k2h h PHE 15 Ca 0.33 0.02 0.02 0.00 2.81 0.00 0.00 57.97 61.15 1k2h h PHE 15 Cb -0.14 -0.20 -0.04 0.00 3.61 0.00 0.00 35.95 39.17 1k2h h PHE 15 CO -0.00 0.31 0.52 0.45 -1.61 0.00 0.00 178.31 177.98 1k2h h HIS 16 N 0.60 0.96 -0.22 -0.55 3.86 -1.27 0.55 115.15 119.07 1k2h h HIS 16 Ca 0.31 0.02 0.05 0.00 -1.16 0.00 0.00 60.37 59.59 1k2h h HIS 16 Cb 0.42 -0.32 -0.07 0.00 1.06 0.00 0.00 27.41 28.49 1k2h h HIS 16 CO -0.00 0.57 -0.40 0.00 0.86 0.00 0.00 177.93 178.96 1k2h h ALA 17 N 1.53 -0.49 0.01 2.45 0.00 -0.42 0.29 119.26 122.63 1k2h h ALA 17 Ca 0.31 0.02 -0.36 0.00 0.00 0.00 0.00 54.91 54.88 1k2h h ALA 17 Cb -0.02 0.78 -0.05 0.00 0.00 0.00 0.00 17.79 18.51 1k2h h ALA 17 CO -0.08 -0.88 -1.98 0.72 0.00 0.00 0.00 179.25 177.03 1k2h n HIS 18 N -5.43 0.52 0.20 0.00 8.25 -1.03 -4.42 115.22 113.31 1k2h n HIS 18 Ca -0.03 0.20 0.07 0.00 -0.26 0.00 0.00 57.72 57.71 1k2h n HIS 18 Cb 0.35 -1.05 0.33 0.00 1.12 0.00 0.00 29.99 30.74 1k2h n HIS 18 CO 0.00 0.00 0.00 0.77 0.64 0.00 0.00 176.34 177.75 1k2h h SER 19 N -0.84 0.00 -0.78 0.41 0.02 0.00 -3.23 113.55 109.13 1k2h h SER 19 Ca -0.53 0.00 0.03 0.00 -0.84 0.00 0.00 61.79 60.45 1k2h h SER 19 Cb 1.54 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 64.04 1k2h h SER 19 CO -0.27 0.31 0.50 1.23 -1.14 0.00 0.00 176.83 177.45 1k2h h GLY 20 N 2.44 1.12 2.00 -3.77 0.00 -0.03 0.31 103.07 105.14 1k2h h GLY 20 Ca -0.00 -0.38 0.00 0.00 0.00 0.00 0.00 47.33 46.95 1k2h h GLY 20 CO 0.04 0.32 0.00 1.17 0.00 0.00 0.00 176.54 178.07 1k2h n LYS 21 N -4.60 0.08 -3.50 4.80 0.00 -1.22 -4.71 118.16 109.01 1k2h n LYS 21 Ca 0.09 0.16 -0.38 0.00 0.00 0.00 0.00 58.31 58.18 1k2h n LYS 21 Cb 0.08 -1.61 -0.06 0.00 0.00 0.00 0.00 35.03 33.44 1k2h n LYS 21 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 177.40 175.40 1k2h s GLU 22 N -3.06 3.91 0.40 1.64 2.56 0.10 -4.97 118.70 119.28 1k2h s GLU 22 Ca 0.10 0.40 0.09 0.00 0.00 0.00 0.00 54.97 55.57 1k2h s GLU 22 Cb 0.14 -3.19 0.89 0.00 2.00 0.00 0.00 34.13 33.96 1k2h s GLU 22 CO 0.46 0.68 1.99 0.78 -0.56 0.00 0.00 175.26 178.61 1k2h h GLY 23 N 4.59 0.71 -5.85 -1.50 0.00 -1.84 -3.39 103.07 95.80 1k2h h GLY 23 Ca -0.51 -0.23 -0.60 0.00 0.00 0.00 0.00 47.33 45.99 1k2h h GLY 23 CO 0.62 0.17 0.41 0.99 0.00 0.00 0.00 176.54 178.73 1k2h s ASP 24 N -6.34 6.80 0.35 0.19 1.01 -1.26 -4.92 116.67 112.50 1k2h s ASP 24 Ca -0.09 0.99 0.10 0.00 0.71 0.00 0.00 52.55 54.27 1k2h s ASP 24 Cb 0.19 -2.42 0.65 0.00 1.01 0.00 0.00 42.92 42.35 1k2h s ASP 24 CO 0.75 -0.48 1.81 0.11 0.21 0.00 0.00 175.17 177.57 1k2h h LYS 25 N 7.67 0.15 -6.20 8.23 1.57 -1.80 -3.45 116.57 122.75 1k2h h LYS 25 Ca -0.24 -0.05 -0.31 0.00 -1.87 0.00 0.00 60.65 58.17 1k2h h LYS 25 Cb 1.10 -0.01 0.17 0.00 0.08 0.00 0.00 32.23 33.57 1k2h h LYS 25 CO 0.85 0.45 -0.75 0.66 -0.57 0.00 0.00 179.45 180.10 1k2h n TYR 26 N -4.12 -1.95 0.00 -1.35 4.01 -1.26 -4.81 117.16 107.67 1k2h n TYR 26 Ca -0.01 0.11 0.00 0.00 -0.16 0.00 0.00 57.90 57.84 1k2h n TYR 26 Cb 0.39 -1.43 0.00 0.00 -0.31 0.00 0.00 39.34 37.99 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 -1.37 0.00 -3.29 -0.72 3.00 -0.69 -4.71 118.16 110.37 1k2h n LYS 27 Ca 0.03 0.07 0.00 0.00 -0.00 0.00 0.00 58.31 58.41 1k2h n LYS 27 Cb 0.46 -1.01 0.01 0.00 0.00 0.00 0.00 35.03 34.49 1k2h n LYS 27 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.40 177.29 1k2h n LEU 28 N -0.58 0.00 -4.77 3.14 -0.00 -1.20 -4.49 117.00 109.10 1k2h n LEU 28 Ca 0.00 -0.60 -0.33 0.00 -0.00 0.00 0.00 56.01 55.08 1k2h n LEU 28 Cb 0.00 1.61 0.06 0.00 -0.00 0.00 0.00 43.42 45.08 1k2h n LEU 28 CO 0.00 -0.20 0.74 -0.94 -0.00 0.00 0.00 177.39 176.99 1k2h s SER 29 N -2.91 4.97 0.13 1.96 1.04 -1.26 -2.07 113.70 115.56 1k2h s SER 29 Ca 0.19 2.01 -0.20 0.00 0.48 0.00 0.00 55.95 58.44 1k2h s SER 29 Cb -0.01 -2.55 -0.03 0.00 0.10 0.00 0.00 66.02 63.52 1k2h s SER 29 CO 0.01 -1.72 1.72 0.11 0.98 0.00 0.00 173.24 174.34 1k2h h LYS 30 N -0.11 0.07 -0.36 4.02 1.57 -1.49 0.33 116.57 120.59 1k2h h LYS 30 Ca -0.46 -0.00 -0.00 0.00 -1.87 0.00 0.00 60.65 58.31 1k2h h LYS 30 Cb 1.25 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 33.53 1k2h h LYS 30 CO 0.53 0.05 0.22 0.87 -0.57 0.00 0.00 179.45 180.55 1k2h h LYS 31 N 0.07 0.48 -0.65 3.15 1.79 -1.67 -1.99 116.57 117.76 1k2h h LYS 31 Ca 0.09 -0.04 -0.09 0.00 -2.18 0.00 0.00 60.65 58.43 1k2h h LYS 31 Cb 0.11 -0.10 -0.02 0.00 -1.58 0.00 0.00 32.23 30.63 1k2h h LYS 31 CO -0.15 0.35 0.06 1.49 -1.08 0.00 0.00 179.45 180.12 1k2h h GLU 32 N 0.47 1.11 -1.01 3.15 4.57 -1.77 -2.53 114.58 118.57 1k2h h GLU 32 Ca 0.13 -0.32 0.09 0.00 -1.18 0.00 0.00 59.36 58.08 1k2h h GLU 32 Cb -0.01 -0.12 -0.08 0.00 -0.16 0.00 0.00 28.75 28.39 1k2h h GLU 32 CO -0.03 1.04 0.64 1.25 -1.18 0.00 0.00 179.01 180.74 1k2h h LEU 33 N 1.02 0.99 0.08 1.64 7.12 0.04 -1.22 115.31 124.99 1k2h h LEU 33 Ca 0.19 0.03 -0.00 0.00 0.13 0.00 0.00 57.88 58.22 1k2h h LEU 33 Cb 0.50 -0.18 0.00 0.00 -0.53 0.00 0.00 40.66 40.45 1k2h h LEU 33 CO 0.02 0.59 -0.04 0.50 -0.13 0.00 0.00 178.44 179.39 1k2h h LYS 34 N 1.10 -0.10 -0.22 1.25 1.63 -1.03 -2.29 116.57 116.91 1k2h h LYS 34 Ca 0.46 0.01 0.06 0.00 -0.85 0.00 0.00 60.65 60.33 1k2h h LYS 34 Cb 0.31 0.02 -0.01 0.00 -0.60 0.00 0.00 32.23 31.95 1k2h h LYS 34 CO -0.21 0.43 0.17 0.22 -3.45 0.00 0.00 179.45 176.61 1k2h h ASP 35 N -0.72 0.00 0.18 4.20 1.82 -1.28 0.47 116.42 121.10 1k2h h ASP 35 Ca -0.01 0.00 -0.01 0.00 -0.39 0.00 0.00 57.03 56.62 1k2h h ASP 35 Cb 0.58 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.59 1k2h h ASP 35 CO 0.02 0.00 -0.09 0.25 -1.61 0.00 0.00 179.24 177.81 1k2h h LEU 36 N 0.00 -0.21 0.12 2.28 5.85 -1.18 -3.17 115.31 119.00 1k2h h LEU 36 Ca 0.10 -0.27 -0.01 0.00 0.84 0.00 0.00 57.88 58.55 1k2h h LEU 36 Cb 0.44 0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.53 1k2h h LEU 36 CO -0.00 0.35 -0.06 -0.07 -0.34 0.00 0.00 178.44 178.32 1k2h h LEU 37 N -0.95 -0.13 -1.68 2.25 -0.00 -1.16 -2.69 115.31 110.95 1k2h h LEU 37 Ca -0.02 -0.38 0.18 0.00 -0.00 0.00 0.00 57.88 57.66 1k2h h LEU 37 Cb 0.46 0.03 -0.03 0.00 -0.00 0.00 0.00 40.66 41.13 1k2h h LEU 37 CO 0.04 0.48 0.71 -0.61 -0.00 0.00 0.00 178.44 179.07 1k2h h GLN 38 N -0.93 0.00 0.22 1.13 4.15 -1.11 1.19 115.11 119.76 1k2h h GLN 38 Ca -0.02 0.00 -0.32 0.00 0.77 0.00 0.00 58.65 59.08 1k2h h GLN 38 Cb 0.50 0.00 0.03 0.00 0.21 0.00 0.00 27.48 28.22 1k2h h GLN 38 CO 0.03 0.00 -1.43 1.15 -1.93 0.00 0.00 178.83 176.64 1k2h h THR 39 N 0.00 1.33 0.00 2.39 2.02 -1.53 -3.21 112.91 113.90 1k2h h THR 39 Ca 0.30 -2.79 0.00 0.00 0.77 0.00 0.00 66.41 64.69 1k2h h THR 39 Cb 1.72 3.01 0.00 0.00 -1.74 0.00 0.00 68.15 71.14 1k2h h THR 39 CO -0.00 0.84 0.00 -0.08 0.37 0.00 0.00 175.52 176.64 1k2h h GLU 40 N 0.13 0.00 -1.06 6.66 4.57 0.14 -3.11 114.58 121.91 1k2h h GLU 40 Ca -0.23 0.00 -0.46 0.00 -1.18 0.00 0.00 59.36 57.49 1k2h h GLU 40 Cb 2.12 0.00 -0.25 0.00 -0.16 0.00 0.00 28.75 30.46 1k2h h GLU 40 CO 0.25 0.00 0.59 1.28 -1.18 0.00 0.00 179.01 179.95 1k2h n LEU 41 N -2.65 6.41 -0.38 1.64 4.77 0.27 -4.55 117.00 122.51 1k2h n LEU 41 Ca 0.05 -3.43 -0.02 0.00 -0.03 0.00 0.00 56.01 52.58 1k2h n LEU 41 Cb 0.48 -0.85 0.11 0.00 -2.33 0.00 0.00 43.42 40.83 1k2h n LEU 41 CO 0.32 1.08 1.30 0.28 -1.33 0.00 0.00 177.39 179.04 1k2h h SER 42 N 1.11 1.15 0.33 -1.43 0.02 -1.60 -1.25 113.55 111.89 1k2h h SER 42 Ca 0.51 -0.03 -0.03 0.00 -0.84 0.00 0.00 61.79 61.40 1k2h h SER 42 Cb 2.02 -0.29 -0.00 0.00 0.14 0.00 0.00 62.40 64.26 1k2h h SER 42 CO 1.02 0.84 -0.14 0.28 -1.14 0.00 0.00 176.83 177.68 1k2h h SER 43 N 1.36 0.00 0.80 3.07 0.02 -1.90 0.41 113.55 117.31 1k2h h SER 43 Ca 0.37 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.27 1k2h h SER 43 Cb -0.16 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.38 1k2h h SER 43 CO -0.08 0.14 -0.21 -0.26 -1.14 0.00 0.00 176.83 175.28 1k2h h PHE 44 N 0.00 0.00 0.00 3.45 0.04 -1.58 0.14 116.94 119.00 1k2h h PHE 44 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 1k2h h PHE 44 Cb 0.34 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.49 1k2h h PHE 44 CO 0.00 0.21 0.00 1.28 -0.60 0.00 0.00 178.31 179.20 1k2h n LEU 45 N -3.45 0.00 -0.38 1.54 4.32 0.13 -3.25 117.00 115.91 1k2h n LEU 45 Ca -0.00 0.05 -0.02 0.00 -0.02 0.00 0.00 56.01 56.01 1k2h n LEU 45 Cb 0.39 -0.05 0.11 0.00 -1.62 0.00 0.00 43.42 42.25 1k2h n LEU 45 CO 0.33 -0.01 1.29 0.44 -1.22 0.00 0.00 177.39 178.22 1k2h h ASP 46 N 0.00 1.15 -1.67 -1.43 3.32 -0.72 -3.38 116.42 113.69 1k2h h ASP 46 Ca 0.00 -0.03 -0.28 0.00 0.02 0.00 0.00 57.03 56.74 1k2h h ASP 46 Cb 0.03 -0.29 -0.28 0.00 0.22 0.00 0.00 39.33 39.02 1k2h h ASP 46 CO 0.00 0.84 -0.62 0.68 -1.72 0.00 0.00 179.24 178.42 1k2h s VAL 47 N -6.11 -0.52 -0.25 -1.35 -7.23 -1.20 -5.11 120.40 98.62 1k2h s VAL 47 Ca -0.13 -0.70 -0.29 0.00 -1.81 0.00 0.00 61.98 59.05 1k2h s VAL 47 Cb 0.18 -0.49 -0.03 0.00 0.56 0.00 0.00 36.38 36.60 1k2h s VAL 47 CO 0.82 -0.42 1.70 -1.10 -0.31 0.00 0.00 175.10 175.79 1k2h s GLN 48 N 1.56 3.64 -0.00 4.82 1.11 -1.26 -4.55 119.66 124.99 1k2h s GLN 48 Ca 0.17 1.62 -0.00 0.00 0.01 0.00 0.00 55.36 57.15 1k2h s GLN 48 Cb -0.12 -4.10 -0.00 0.00 -1.01 0.00 0.00 33.01 27.78 1k2h s GLN 48 CO -0.05 -1.48 -0.00 0.87 0.01 0.00 0.00 175.29 174.64 1k2h h LYS 49 N 11.50 0.00 -3.98 2.91 1.79 0.61 -3.43 116.57 125.97 1k2h h LYS 49 Ca -0.34 0.00 -0.77 0.00 -2.18 0.00 0.00 60.65 57.36 1k2h h LYS 49 Cb 1.16 0.00 -0.26 0.00 -1.58 0.00 0.00 32.23 31.56 1k2h h LYS 49 CO 1.01 0.00 -0.10 -0.51 -1.08 0.00 0.00 179.45 178.77 1k2h s ASP 50 N -3.03 6.37 0.37 0.86 1.01 -0.90 -4.87 116.67 116.48 1k2h s ASP 50 Ca -0.00 -2.22 0.27 0.00 0.71 0.00 0.00 52.55 51.31 1k2h s ASP 50 Cb 0.00 -2.18 1.18 0.00 1.01 0.00 0.00 42.92 42.92 1k2h s ASP 50 CO 0.00 -0.71 1.82 0.00 0.21 0.00 0.00 175.17 176.49 1k2h h ALA 51 N 8.32 1.00 -0.33 5.23 0.00 -1.83 -2.54 119.26 129.11 1k2h h ALA 51 Ca -0.11 0.00 -0.18 0.00 0.00 0.00 0.00 54.91 54.62 1k2h h ALA 51 Cb 1.07 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.86 1k2h h ALA 51 CO 0.89 0.00 -0.48 0.22 0.00 0.00 0.00 179.25 179.88 1k2h h ASP 52 N 0.00 0.99 0.03 0.00 1.82 -1.96 -1.15 116.42 116.16 1k2h h ASP 52 Ca 0.00 -0.50 -0.00 0.00 -0.39 0.00 0.00 57.03 56.14 1k2h h ASP 52 Cb 0.37 -0.28 0.00 0.00 0.68 0.00 0.00 39.33 40.09 1k2h h ASP 52 CO 0.00 1.30 -0.02 0.00 -1.61 0.00 0.00 179.24 178.92 1k2h h ALA 53 N 0.73 -0.05 -0.80 -0.78 0.00 -1.80 -1.96 119.26 114.59 1k2h h ALA 53 Ca 0.03 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.79 1k2h h ALA 53 Cb 1.09 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 18.86 1k2h h ALA 53 CO 0.11 -0.36 0.53 0.28 0.00 0.00 0.00 179.25 179.82 1k2h h VAL 54 N -0.38 1.19 -1.01 0.00 2.07 -1.60 -2.03 116.25 114.49 1k2h h VAL 54 Ca -0.00 -0.37 0.01 0.00 0.82 0.00 0.00 66.70 67.16 1k2h h VAL 54 Cb 0.36 0.03 -0.05 0.00 -1.52 0.00 0.00 31.29 30.10 1k2h h VAL 54 CO 0.01 0.19 0.67 -0.78 0.02 0.00 0.00 177.57 177.68 1k2h h ASP 55 N 1.07 1.16 -0.48 0.57 1.82 -0.95 -2.09 116.42 117.52 1k2h h ASP 55 Ca 0.30 -0.03 -0.12 0.00 -0.39 0.00 0.00 57.03 56.79 1k2h h ASP 55 Cb -0.08 -0.29 -0.02 0.00 0.68 0.00 0.00 39.33 39.62 1k2h h ASP 55 CO -0.07 0.84 -0.15 0.11 -1.61 0.00 0.00 179.24 178.36 1k2h h LYS 56 N 1.37 0.98 -1.01 0.28 1.57 -0.63 -2.47 116.57 116.66 1k2h h LYS 56 Ca 0.37 -0.38 0.01 0.00 -1.87 0.00 0.00 60.65 58.78 1k2h h LYS 56 Cb -0.16 -0.05 -0.05 0.00 0.08 0.00 0.00 32.23 32.05 1k2h h LYS 56 CO -0.08 1.05 0.67 0.82 -0.57 0.00 0.00 179.45 181.34 1k2h h ILE 57 N 0.86 1.25 -0.36 1.86 2.04 -1.13 -1.51 117.51 120.52 1k2h h ILE 57 Ca 0.13 -0.47 -0.09 0.00 1.00 0.00 0.00 64.86 65.43 1k2h h ILE 57 Cb 0.71 -0.23 -0.02 0.00 -0.74 0.00 0.00 36.82 36.55 1k2h h ILE 57 CO 0.05 0.25 -0.14 -0.03 0.00 0.00 0.00 178.15 178.29 1k2h h MET 58 N 1.36 0.63 -1.00 2.37 4.05 -1.11 -2.82 114.93 118.42 1k2h h MET 58 Ca 0.37 -0.20 0.01 0.00 -0.28 0.00 0.00 59.70 59.60 1k2h h MET 58 Cb -0.15 -0.06 -0.05 0.00 -0.80 0.00 0.00 31.60 30.55 1k2h h MET 58 CO -0.08 0.75 0.66 0.87 0.23 0.00 0.00 176.91 179.34 1k2h h LYS 59 N 0.58 1.32 -0.95 0.39 1.57 -0.82 -2.40 116.57 116.25 1k2h h LYS 59 Ca 0.10 -0.08 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 1k2h h LYS 59 Cb 0.57 -0.30 -0.05 0.00 0.08 0.00 0.00 32.23 32.54 1k2h h LYS 59 CO 0.04 0.87 0.57 0.93 -0.57 0.00 0.00 179.45 181.29 1k2h h GLU 60 N 1.36 1.29 -0.00 3.15 5.08 -1.23 -1.20 114.58 123.02 1k2h h GLU 60 Ca 0.37 -0.12 0.00 0.00 -1.00 0.00 0.00 59.36 58.61 1k2h h GLU 60 Cb -0.16 -0.27 -0.00 0.00 0.50 0.00 0.00 28.75 28.82 1k2h h GLU 60 CO -0.08 0.90 0.00 -0.07 -1.00 0.00 0.00 179.01 178.77 1k2h h LEU 61 N 1.31 0.00 0.02 1.33 3.38 -1.41 -1.31 115.31 118.63 1k2h h LEU 61 Ca 0.34 0.00 -0.26 0.00 0.09 0.00 0.00 57.88 58.05 1k2h h LEU 61 Cb -0.06 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.66 1k2h h LEU 61 CO -0.06 0.00 -1.41 -0.78 0.09 0.00 0.00 178.44 176.27 1k2h h ASP 62 N 0.00 0.06 -0.96 -0.43 1.82 -1.17 0.69 116.42 116.43 1k2h h ASP 62 Ca 0.00 -0.09 -0.00 0.00 -0.39 0.00 0.00 57.03 56.55 1k2h h ASP 62 Cb 0.01 -0.02 -0.05 0.00 0.68 0.00 0.00 39.33 39.95 1k2h h ASP 62 CO -0.00 1.08 0.59 -0.33 -1.61 0.00 0.00 179.24 178.96 1k2h h GLU 63 N 0.01 1.30 -0.42 0.28 4.39 -0.30 -3.35 114.58 116.48 1k2h h GLU 63 Ca -0.17 -0.11 -0.29 0.00 0.34 0.00 0.00 59.36 59.13 1k2h h GLU 63 Cb 1.92 -0.27 -0.21 0.00 -0.10 0.00 0.00 28.75 30.09 1k2h h GLU 63 CO 0.11 0.90 -0.60 0.27 -1.16 0.00 0.00 179.01 178.53 1k2h n ASN 64 N -4.36 -1.52 -0.13 1.42 6.94 -1.04 -4.96 115.26 111.62 1k2h n ASN 64 Ca 0.11 -3.35 0.28 0.00 -0.02 0.00 0.00 54.58 51.60 1k2h n ASN 64 Cb 0.05 1.21 0.69 0.00 -2.36 0.00 0.00 39.78 39.38 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 2.85 0.00 -0.41 4.83 0.00 0.26 2.52 103.07 113.13 1k2h h GLY 65 Ca -0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.24 1k2h h GLY 65 CO 0.19 0.00 0.00 1.22 0.00 0.00 0.00 176.54 177.95 1k2h n ASP 66 N -3.82 1.44 -3.46 0.19 8.00 -1.26 -1.98 116.55 115.66 1k2h n ASP 66 Ca 0.17 -1.48 0.00 0.00 0.71 0.00 0.00 54.79 54.19 1k2h n ASP 66 Cb 1.03 -0.00 0.00 0.00 -0.02 0.00 0.00 41.12 42.13 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 1.17 -1.38 3.15 0.44 0.00 0.85 -4.78 105.19 104.63 1k2h n GLY 67 Ca 0.19 -1.33 -0.08 0.00 0.00 0.00 0.00 46.02 44.80 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 0.72 0.04 1.61 8.01 -1.26 -3.19 118.70 124.62 1k2h s GLU 68 Ca 0.00 -1.02 0.03 0.00 0.01 0.00 0.00 54.97 53.99 1k2h s GLU 68 Cb 0.00 0.28 -0.02 0.00 -4.31 0.00 0.00 34.13 30.08 1k2h s GLU 68 CO 0.00 -0.19 -0.10 0.14 0.01 0.00 0.00 175.26 175.12 1k2h s VAL 69 N -3.70 0.77 0.00 2.63 -7.23 -0.88 -4.77 120.40 107.22 1k2h s VAL 69 Ca 0.04 -0.93 0.00 0.00 -1.81 0.00 0.00 61.98 59.28 1k2h s VAL 69 Cb 0.05 -0.74 0.00 0.00 0.56 0.00 0.00 36.38 36.25 1k2h s VAL 69 CO -0.10 -0.15 0.00 0.47 -0.31 0.00 0.00 175.10 175.01 1k2h n ASP 70 N 1.84 0.32 -0.04 4.85 8.00 -1.26 -1.71 116.55 128.54 1k2h n ASP 70 Ca -0.19 0.00 -0.10 0.00 0.71 0.00 0.00 54.79 55.21 1k2h n ASP 70 Cb 0.55 0.00 -0.03 0.00 -0.02 0.00 0.00 41.12 41.62 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 0.00 0.21 -0.04 1.24 -0.00 -1.97 1.30 116.94 117.68 1k2h h PHE 71 Ca 0.00 0.01 -0.11 0.00 -0.00 0.00 0.00 57.97 57.87 1k2h h PHE 71 Cb 0.00 -0.07 -0.01 0.00 -0.00 0.00 0.00 35.95 35.87 1k2h h PHE 71 CO 0.00 0.13 -0.49 0.37 -0.00 0.00 0.00 178.31 178.32 1k2h h GLN 72 N 0.23 0.10 0.14 6.09 4.15 -1.98 -0.86 115.11 122.98 1k2h h GLN 72 Ca 0.08 -0.05 -0.31 0.00 0.77 0.00 0.00 58.65 59.13 1k2h h GLN 72 Cb -0.00 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.69 1k2h h GLN 72 CO -0.04 0.57 -1.52 0.93 -1.93 0.00 0.00 178.83 176.84 1k2h h GLU 73 N 0.08 0.30 -0.31 1.69 3.07 -1.82 -2.12 114.58 115.47 1k2h h GLU 73 Ca 0.00 -0.51 -0.16 0.00 -0.50 0.00 0.00 59.36 58.20 1k2h h GLU 73 Cb 0.90 0.19 -0.01 0.00 -0.84 0.00 0.00 28.75 28.99 1k2h h GLU 73 CO 0.07 1.18 -0.43 0.35 -1.40 0.00 0.00 179.01 178.79 1k2h h PHE 74 N 0.08 0.95 0.05 4.33 3.04 0.17 -1.33 116.94 124.23 1k2h h PHE 74 Ca -0.24 -0.29 -0.16 0.00 3.98 0.00 0.00 57.97 61.25 1k2h h PHE 74 Cb 2.04 -0.20 0.02 0.00 2.56 0.00 0.00 35.95 40.36 1k2h h PHE 74 CO 0.07 1.08 -0.66 0.28 -2.02 0.00 0.00 178.31 177.06 1k2h h VAL 75 N 0.64 1.47 -0.25 1.41 2.07 -1.25 -2.12 116.25 118.21 1k2h h VAL 75 Ca 0.04 -2.24 -0.18 0.00 0.82 0.00 0.00 66.70 65.15 1k2h h VAL 75 Cb 0.99 2.83 0.00 0.00 -1.52 0.00 0.00 31.29 33.59 1k2h h VAL 75 CO 0.09 0.64 -0.53 0.58 0.02 0.00 0.00 177.57 178.38 1k2h h VAL 76 N -0.22 1.29 -0.21 2.57 2.07 -1.44 -2.04 116.25 118.27 1k2h h VAL 76 Ca -0.10 -1.73 -0.19 0.00 0.82 0.00 0.00 66.70 65.51 1k2h h VAL 76 Cb 1.42 1.73 -0.00 0.00 -1.52 0.00 0.00 31.29 32.92 1k2h h VAL 76 CO 0.13 0.56 -0.61 0.25 0.02 0.00 0.00 177.57 177.91 1k2h h LEU 77 N 0.56 0.81 -0.40 2.57 5.85 -1.36 -2.37 115.31 120.98 1k2h h LEU 77 Ca 0.01 -0.47 -0.16 0.00 0.84 0.00 0.00 57.88 58.10 1k2h h LEU 77 Cb 1.14 -0.24 -0.01 0.00 0.37 0.00 0.00 40.66 41.93 1k2h h LEU 77 CO 0.12 1.23 -0.37 0.58 -0.34 0.00 0.00 178.44 179.66 1k2h h VAL 78 N 0.53 1.27 -1.00 1.05 2.07 -1.40 -1.98 116.25 116.79 1k2h h VAL 78 Ca -0.01 -1.54 0.01 0.00 0.82 0.00 0.00 66.70 65.98 1k2h h VAL 78 Cb 1.20 1.35 -0.05 0.00 -1.52 0.00 0.00 31.29 32.27 1k2h h VAL 78 CO 0.12 0.52 0.66 0.00 0.02 0.00 0.00 177.57 178.89 1k2h h ALA 79 N 0.78 1.29 -0.87 1.67 0.00 -1.35 -0.41 119.26 120.38 1k2h h ALA 79 Ca 0.07 -0.07 0.01 0.00 0.00 0.00 0.00 54.91 54.92 1k2h h ALA 79 Cb 0.97 -0.40 -0.04 0.00 0.00 0.00 0.00 17.79 18.31 1k2h h ALA 79 CO 0.09 0.66 0.58 0.00 0.00 0.00 0.00 179.25 180.58 1k2h h ALA 80 N 1.38 1.38 -0.86 0.00 0.00 -1.03 -1.38 119.26 118.74 1k2h h ALA 80 Ca 0.37 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 55.19 1k2h h ALA 80 Cb -0.15 -0.35 -0.04 0.00 0.00 0.00 0.00 17.79 17.24 1k2h h ALA 80 CO -0.08 0.58 0.43 1.25 0.00 0.00 0.00 179.25 181.43 1k2h h LEU 81 N 1.18 1.11 -1.94 0.00 6.46 -0.34 -1.59 115.31 120.19 1k2h h LEU 81 Ca 0.32 -0.13 0.01 0.00 -0.12 0.00 0.00 57.88 57.97 1k2h h LEU 81 Cb -0.14 -0.29 -0.00 0.00 -0.73 0.00 0.00 40.66 39.50 1k2h h LEU 81 CO -0.07 0.92 0.07 0.74 -0.62 0.00 0.00 178.44 179.49 1k2h h THR 82 N 1.22 0.99 -1.01 1.05 2.02 -0.70 -0.46 112.91 116.03 1k2h h THR 82 Ca 0.30 -0.03 0.03 0.00 0.77 0.00 0.00 66.41 67.48 1k2h h THR 82 Cb 0.09 0.90 -0.06 0.00 -1.74 0.00 0.00 68.15 67.35 1k2h h THR 82 CO -0.04 0.01 0.66 0.58 0.37 0.00 0.00 175.52 177.11 1k2h h VAL 83 N 0.08 1.20 0.00 3.16 2.07 -0.95 0.12 116.25 121.93 1k2h h VAL 83 Ca 0.04 -0.45 -0.00 0.00 0.82 0.00 0.00 66.70 67.12 1k2h h VAL 83 Cb 0.08 -0.21 -0.00 0.00 -1.52 0.00 0.00 31.29 29.63 1k2h h VAL 83 CO -0.01 0.24 -0.01 0.00 0.02 0.00 0.00 177.57 177.81 1k2h h ALA 84 N 1.40 1.04 -1.16 1.67 0.00 -1.07 -3.27 119.26 117.86 1k2h h ALA 84 Ca 0.39 -0.01 -0.41 0.00 0.00 0.00 0.00 54.91 54.88 1k2h h ALA 84 Cb -0.04 -0.00 -0.28 0.00 0.00 0.00 0.00 17.79 17.46 1k2h h ALA 84 CO -0.11 0.01 -0.84 0.00 0.00 0.00 0.00 179.25 178.31 1k2h n ASN 86 N 1.57 1.28 -4.61 0.00 3.02 -0.26 -4.84 115.26 111.43 1k2h n ASN 86 Ca 0.16 -1.94 -0.45 0.00 -0.03 0.00 0.00 54.58 52.33 1k2h n ASN 86 Cb 0.57 -0.52 -0.02 0.00 -0.61 0.00 0.00 39.78 39.21 1k2h n ASN 86 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 1k2h n ASN 87 N 4.06 1.67 0.00 6.41 5.15 -1.26 -4.85 115.26 126.44 1k2h n ASN 87 Ca 0.11 1.18 0.00 0.00 -0.60 0.00 0.00 54.58 55.27 1k2h n ASN 87 Cb 0.08 -1.32 0.00 0.00 -0.53 0.00 0.00 39.78 38.01 1k2h n ASN 87 CO 0.00 0.00 0.00 0.49 1.40 0.00 0.00 177.26 179.15 1k2h n PHE 88 N 0.55 -0.97 0.99 1.20 3.72 -1.26 -4.90 117.46 116.79 1k2h n PHE 88 Ca 0.10 0.01 0.12 0.00 -0.05 0.00 0.00 57.45 57.62 1k2h n PHE 88 Cb 0.32 0.51 0.22 0.00 -0.94 0.00 0.00 39.48 39.59 1k2h n PHE 88 CO 0.00 0.00 0.00 1.19 -0.05 0.00 0.00 176.76 177.90 1k2h n PHE 89 N -2.51 0.01 -1.21 1.38 3.01 -1.26 -4.13 117.46 112.75 1k2h n PHE 89 Ca 0.00 0.00 -0.27 0.00 1.01 0.00 0.00 57.45 58.19 1k2h n PHE 89 Cb 0.00 -0.24 0.04 0.00 -0.01 0.00 0.00 39.48 39.28 1k2h n PHE 89 CO 0.00 0.00 0.00 0.91 1.01 0.00 0.00 176.76 178.68 1k2h n TRP 90 N -1.51 2.33 -2.39 1.38 8.01 -1.26 -4.97 117.44 119.03 1k2h n TRP 90 Ca 0.05 -2.42 -0.36 0.00 -1.31 0.00 0.00 57.50 53.47 1k2h n TRP 90 Cb 0.34 -1.22 -0.02 0.00 -2.01 0.00 0.00 31.31 28.40 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 -2.78 3.73 0.29 -0.99 -1.05 -1.26 -4.87 118.70 111.76 1k2h s GLU 91 Ca 0.49 1.57 -0.29 0.00 -0.15 0.00 0.00 54.97 56.58 1k2h s GLU 91 Cb 0.38 -2.23 -0.10 0.00 -0.44 0.00 0.00 34.13 31.74 1k2h s GLU 91 CO -0.06 -0.53 1.39 1.21 0.95 0.00 0.00 175.26 178.22 1k2h s ASN 92 N -1.69 6.68 0.00 0.83 3.04 -1.26 -5.13 114.94 117.41 1k2h s ASN 92 Ca 0.66 2.71 0.00 0.00 0.04 0.00 0.00 52.86 56.27 1k2h s ASN 92 Cb -0.23 -2.64 0.00 0.00 -1.54 0.00 0.00 41.25 36.85 1k2h s ASN 92 CO 0.27 -0.65 0.00 -1.54 -3.04 0.00 0.00 177.10 172.14