#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx h PRO 2 N 0.00 0.62 -5.16 0.03 0.11 -2.11 -3.37 132.00 122.13 2krx h PRO 2 Ca 0.00 -0.14 -0.67 0.00 0.11 0.00 0.00 66.00 65.30 2krx h PRO 2 Cb 0.00 -0.09 -0.17 0.00 0.11 0.00 0.00 31.00 30.86 2krx h PRO 2 CO 0.00 0.64 0.17 -0.51 -0.21 0.00 0.00 178.00 178.09 2krx s ASP 3 N -6.70 6.25 0.27 -2.05 1.01 -1.26 -4.94 116.67 109.25 2krx s ASP 3 Ca -0.08 -0.81 0.14 0.00 0.71 0.00 0.00 52.55 52.51 2krx s ASP 3 Cb 0.15 -2.32 0.10 0.00 1.01 0.00 0.00 42.92 41.86 2krx s ASP 3 CO 0.78 -0.98 1.46 1.55 0.21 0.00 0.00 175.17 178.18 2krx h PRO 4 N 9.08 0.00 -4.44 8.23 0.13 -2.08 -3.41 132.00 139.51 2krx h PRO 4 Ca -0.27 0.00 -0.67 0.00 -0.87 0.00 0.00 66.00 64.19 2krx h PRO 4 Cb 1.09 0.00 -0.38 0.00 0.13 0.00 0.00 31.00 31.84 2krx h PRO 4 CO 1.00 0.55 -0.64 -1.17 -0.23 0.00 0.00 178.00 177.51 2krx s LEU 5 N -6.56 4.90 0.00 1.56 2.96 -1.26 -4.82 118.68 115.47 2krx s LEU 5 Ca 0.03 -2.24 0.00 0.00 -0.22 0.00 0.00 54.13 51.70 2krx s LEU 5 Cb 0.08 -1.71 0.01 0.00 0.50 0.00 0.00 46.19 45.07 2krx s LEU 5 CO 0.75 -0.42 0.85 1.15 -1.32 0.00 0.00 176.35 177.36 2krx n MET 6 N 4.20 1.78 0.00 1.98 0.00 -1.26 -4.84 117.12 118.99 2krx n MET 6 Ca 0.02 -1.21 0.00 0.00 0.00 0.00 0.00 57.70 56.52 2krx n MET 6 Cb 0.41 -1.01 0.00 0.00 0.00 0.00 0.00 33.22 32.62 2krx n MET 6 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 175.97 176.63 2krx n TYR 7 N -0.33 0.00 -3.64 3.17 4.01 -1.26 -4.99 117.16 114.12 2krx n TYR 7 Ca 0.00 0.00 -0.10 0.00 -0.16 0.00 0.00 57.90 57.64 2krx n TYR 7 Cb 0.18 -0.25 -0.10 0.00 -0.31 0.00 0.00 39.34 38.85 2krx n TYR 7 CO 0.00 0.00 0.00 -1.14 -0.46 0.00 0.00 176.86 175.26 2krx s GLN 8 N -0.96 0.28 0.75 -0.72 2.00 -1.26 -5.16 119.66 114.58 2krx s GLN 8 Ca 0.00 0.93 -0.09 0.00 -2.00 0.00 0.00 55.36 54.21 2krx s GLN 8 Cb 0.00 0.19 0.07 0.00 0.80 0.00 0.00 33.01 34.07 2krx s GLN 8 CO 0.00 -0.29 1.08 -0.65 -0.50 0.00 0.00 175.29 174.93 2krx s GLN 9 N 2.56 2.07 0.55 1.67 1.11 -1.26 -5.03 119.66 121.34 2krx s GLN 9 Ca -0.00 -0.15 -0.20 0.00 0.01 0.00 0.00 55.36 55.02 2krx s GLN 9 Cb -0.12 -2.09 -0.05 0.00 -1.01 0.00 0.00 33.01 29.74 2krx s GLN 9 CO -0.12 -1.39 1.25 -0.51 0.01 0.00 0.00 175.29 174.52 2krx s ASP 10 N -4.55 5.39 -0.11 5.90 1.11 -1.26 -4.77 116.67 118.37 2krx s ASP 10 Ca 0.61 2.49 -0.04 0.00 0.18 0.00 0.00 52.55 55.80 2krx s ASP 10 Cb -0.11 -2.61 -0.03 0.00 1.07 0.00 0.00 42.92 41.24 2krx s ASP 10 CO 0.46 -1.47 0.03 0.20 1.18 0.00 0.00 175.17 175.57 2krx s ASN 11 N -1.35 5.42 -0.06 0.27 -0.87 -1.26 -2.73 114.94 114.36 2krx s ASN 11 Ca 0.73 0.15 0.01 0.00 -1.57 0.00 0.00 52.86 52.19 2krx s ASN 11 Cb -0.33 -1.67 -0.03 0.00 -0.02 0.00 0.00 41.25 39.20 2krx s ASN 11 CO 0.38 0.33 -0.07 -0.36 -2.57 0.00 0.00 177.10 174.81 2krx s PHE 12 N -0.58 2.93 -0.36 2.20 0.40 0.33 -3.05 117.98 119.86 2krx s PHE 12 Ca 0.10 0.01 -0.24 0.00 -0.60 0.00 0.00 56.93 56.20 2krx s PHE 12 Cb -0.12 -1.69 0.01 0.00 0.51 0.00 0.00 43.02 41.73 2krx s PHE 12 CO 0.02 0.33 0.83 0.08 0.70 0.00 0.00 175.22 177.18 2krx s VAL 13 N -0.84 4.70 -0.43 -0.44 1.01 0.02 -1.35 120.40 123.07 2krx s VAL 13 Ca 0.13 1.02 -0.11 0.00 0.00 0.00 0.00 61.98 63.02 2krx s VAL 13 Cb -0.11 -4.24 0.07 0.00 0.00 0.00 0.00 36.38 32.10 2krx s VAL 13 CO 0.02 -0.44 0.29 -0.69 0.00 0.00 0.00 175.10 174.29 2krx s VAL 14 N 3.19 4.57 -0.33 2.92 1.01 0.29 -2.89 120.40 129.16 2krx s VAL 14 Ca 0.33 -1.23 -0.08 0.00 0.00 0.00 0.00 61.98 61.00 2krx s VAL 14 Cb -0.13 -3.75 0.02 0.00 0.00 0.00 0.00 36.38 32.53 2krx s VAL 14 CO 0.17 -0.49 0.13 -0.76 0.00 0.00 0.00 175.10 174.14 2krx s LEU 15 N 1.51 4.25 0.24 3.92 1.43 -1.16 -3.44 118.68 125.43 2krx s LEU 15 Ca 0.03 -0.90 0.06 0.00 -1.03 0.00 0.00 54.13 52.30 2krx s LEU 15 Cb -0.23 -1.93 -0.03 0.00 0.03 0.00 0.00 46.19 44.03 2krx s LEU 15 CO 0.04 -0.28 0.22 -1.61 0.23 0.00 0.00 176.35 174.95 2krx s GLU 16 N 1.49 3.03 0.23 1.70 2.02 -1.26 -3.58 118.70 122.34 2krx s GLU 16 Ca 0.01 -0.98 -0.07 0.00 0.02 0.00 0.00 54.97 53.95 2krx s GLU 16 Cb -0.18 -2.64 0.21 0.00 0.10 0.00 0.00 34.13 31.62 2krx s GLU 16 CO 0.04 0.42 1.88 1.15 0.02 0.00 0.00 175.26 178.77 2krx h THR 17 N 1.48 1.25 0.00 3.63 2.02 -1.91 -3.38 112.91 116.00 2krx h THR 17 Ca -0.49 -0.54 0.00 0.00 0.77 0.00 0.00 66.41 66.15 2krx h THR 17 Cb 1.23 -0.03 0.00 0.00 -1.74 0.00 0.00 68.15 67.61 2krx h THR 17 CO 0.61 0.26 -0.80 -0.46 0.37 0.00 0.00 175.52 175.51 2krx n ASN 18 N -4.39 1.56 -3.69 4.18 0.23 -1.26 -4.93 115.26 106.96 2krx n ASN 18 Ca 0.10 0.26 -0.30 0.00 -0.53 0.00 0.00 54.58 54.12 2krx n ASN 18 Cb 0.06 -0.69 -0.15 0.00 -2.08 0.00 0.00 39.78 36.92 2krx n ASN 18 CO 0.00 0.00 0.00 -1.58 -0.93 0.00 0.00 177.26 174.75 2krx s GLN 19 N -2.53 0.71 0.31 -3.83 -0.44 -1.26 -5.12 119.66 107.50 2krx s GLN 19 Ca -0.23 -1.15 -0.15 0.00 -2.50 0.00 0.00 55.36 51.32 2krx s GLN 19 Cb 0.03 -1.89 -0.09 0.00 -1.64 0.00 0.00 33.01 29.43 2krx s GLN 19 CO 0.34 -1.03 0.74 -1.25 0.50 0.00 0.00 175.29 174.59 2krx s PRO 20 N 1.46 4.02 -0.17 1.67 0.04 -1.26 -4.65 135.00 136.13 2krx s PRO 20 Ca 0.11 0.69 0.14 0.00 0.04 0.00 0.00 61.00 61.98 2krx s PRO 20 Cb -0.18 -2.47 0.69 0.00 0.04 0.00 0.00 34.50 32.58 2krx s PRO 20 CO -0.21 0.18 1.57 0.39 0.04 0.00 0.00 177.00 178.96 2krx n GLU 21 N -0.27 4.05 0.00 4.56 -0.58 -1.22 -4.96 120.64 122.21 2krx n GLU 21 Ca 0.03 -2.67 0.00 0.00 -0.42 0.00 0.00 57.16 54.10 2krx n GLU 21 Cb 0.53 -2.05 0.00 0.00 -0.57 0.00 0.00 31.44 29.35 2krx n GLU 21 CO 0.00 0.00 0.00 1.04 -0.48 0.00 0.00 177.13 177.69 2krx n GLN 22 N 0.71 0.00 -3.80 3.49 1.13 -1.25 -4.57 117.38 113.10 2krx n GLN 22 Ca 0.24 0.00 -0.13 0.00 -1.94 0.00 0.00 57.00 55.17 2krx n GLN 22 Cb 0.98 0.00 -0.12 0.00 0.11 0.00 0.00 30.24 31.21 2krx n GLN 22 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 2krx s PHE 23 N 0.00 -0.23 0.32 1.08 -0.71 -1.26 -0.55 117.98 116.63 2krx s PHE 23 Ca 0.00 0.56 0.03 0.00 -1.04 0.00 0.00 56.93 56.49 2krx s PHE 23 Cb 0.00 0.07 -0.04 0.00 -1.21 0.00 0.00 43.02 41.84 2krx s PHE 23 CO 0.00 -0.12 0.15 -0.48 -1.34 0.00 0.00 175.22 173.44 2krx s LEU 24 N 0.20 1.73 0.68 -1.99 0.05 -0.46 -4.92 118.68 113.96 2krx s LEU 24 Ca -0.01 -1.56 -0.11 0.00 0.05 0.00 0.00 54.13 52.51 2krx s LEU 24 Cb -0.02 0.14 0.01 0.00 -2.05 0.00 0.00 46.19 44.27 2krx s LEU 24 CO -0.00 -0.88 1.06 -0.89 -0.55 0.00 0.00 176.35 175.08 2krx s THR 25 N -3.55 3.70 0.29 5.48 2.01 -1.26 -0.51 115.64 121.79 2krx s THR 25 Ca 0.35 0.47 0.03 0.00 0.31 0.00 0.00 61.69 62.84 2krx s THR 25 Cb 0.05 -3.53 0.28 0.00 0.01 0.00 0.00 72.50 69.31 2krx s THR 25 CO 0.17 -0.68 1.79 0.74 -0.69 0.00 0.00 174.62 175.95 2krx h THR 26 N -0.53 0.78 -0.24 -0.82 2.02 -1.82 -2.02 112.91 110.28 2krx h THR 26 Ca -0.45 -0.28 -0.08 0.00 0.77 0.00 0.00 66.41 66.38 2krx h THR 26 Cb 1.24 -0.10 -0.01 0.00 -1.74 0.00 0.00 68.15 67.55 2krx h THR 26 CO 0.63 0.15 -0.16 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.80 1.31 -0.72 3.11 1.08 -1.92 0.05 117.51 121.21 2krx h ILE 27 Ca 0.53 -1.28 -0.01 0.00 -0.39 0.00 0.00 64.86 63.70 2krx h ILE 27 Cb 0.72 1.62 -0.03 0.00 -3.07 0.00 0.00 36.82 36.05 2krx h ILE 27 CO -0.34 0.40 0.39 -0.33 -0.69 0.00 0.00 178.15 177.58 2krx h GLU 28 N 0.25 1.00 -0.55 2.37 3.07 -1.84 0.15 114.58 119.03 2krx h GLU 28 Ca 0.05 -0.11 -0.10 0.00 -0.50 0.00 0.00 59.36 58.70 2krx h GLU 28 Cb 0.69 -0.20 -0.02 0.00 -0.84 0.00 0.00 28.75 28.38 2krx h GLU 28 CO 0.04 0.74 -0.03 1.25 -1.40 0.00 0.00 179.01 179.61 2krx h LEU 29 N 1.01 0.95 -0.14 1.33 5.85 -1.11 0.72 115.31 123.92 2krx h LEU 29 Ca 0.26 -0.27 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 2krx h LEU 29 Cb 0.03 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 40.80 2krx h LEU 29 CO -0.04 1.03 0.07 0.25 -0.34 0.00 0.00 178.44 179.41 2krx h LEU 30 N 0.89 0.18 -1.00 2.25 6.46 -0.08 0.15 115.31 124.16 2krx h LEU 30 Ca 0.16 -0.10 -0.10 0.00 -0.12 0.00 0.00 57.88 57.72 2krx h LEU 30 Cb 0.57 -0.05 -0.01 0.00 -0.73 0.00 0.00 40.66 40.44 2krx h LEU 30 CO 0.03 0.22 -0.34 -0.33 -0.62 0.00 0.00 178.44 177.40 2krx h GLU 31 N 0.12 0.28 0.21 1.25 5.08 -0.87 -2.37 114.58 118.28 2krx h GLU 31 Ca 0.05 -0.12 -0.01 0.00 -1.00 0.00 0.00 59.36 58.28 2krx h GLU 31 Cb 0.09 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.33 2krx h GLU 31 CO -0.01 0.60 -0.10 -0.22 -1.00 0.00 0.00 179.01 178.28 2krx h LYS 32 N 0.25 -0.27 0.00 2.33 3.64 -0.53 -3.18 116.57 118.81 2krx h LYS 32 Ca 0.03 0.02 -0.01 0.00 -1.27 0.00 0.00 60.65 59.42 2krx h LYS 32 Cb 0.73 0.06 -0.00 0.00 -0.41 0.00 0.00 32.23 32.61 2krx h LYS 32 CO 0.06 0.05 -0.05 -0.07 -2.27 0.00 0.00 179.45 177.17 2krx h LEU 33 N -0.60 0.00 -0.97 5.20 3.38 -0.60 -1.08 115.31 120.63 2krx h LEU 33 Ca -0.03 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.91 2krx h LEU 33 Cb 0.44 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 41.15 2krx h LEU 33 CO 0.05 0.05 0.38 0.11 0.09 0.00 0.00 178.44 179.12 2krx h LYS 34 N 0.00 1.12 -0.07 1.13 1.57 -1.41 0.38 116.57 119.29 2krx h LYS 34 Ca -0.00 -0.15 -0.14 0.00 -1.87 0.00 0.00 60.65 58.49 2krx h LYS 34 Cb 0.10 -0.21 0.01 0.00 0.08 0.00 0.00 32.23 32.21 2krx h LYS 34 CO 0.01 0.86 -0.49 0.78 -0.57 0.00 0.00 179.45 180.03 2krx h GLY 35 N 1.15 0.52 1.30 3.86 0.00 -1.27 0.05 103.07 108.67 2krx h GLY 35 Ca 0.27 -0.76 0.07 0.00 0.00 0.00 0.00 47.33 46.92 2krx h GLY 35 CO -0.04 0.67 0.30 0.83 0.00 0.00 0.00 176.54 178.31 2krx h GLU 36 N 0.02 0.27 0.18 4.80 3.07 -1.12 -2.58 114.58 119.22 2krx h GLU 36 Ca -0.04 -0.02 -0.32 0.00 -0.50 0.00 0.00 59.36 58.48 2krx h GLU 36 Cb 1.15 -0.06 0.01 0.00 -0.84 0.00 0.00 28.75 29.01 2krx h GLU 36 CO 0.10 0.18 -1.59 1.25 -1.40 0.00 0.00 179.01 177.55 2krx h LEU 37 N 0.28 0.58 -1.62 1.33 5.85 -0.12 -3.34 115.31 118.27 2krx h LEU 37 Ca 0.20 -0.92 -0.03 0.00 0.84 0.00 0.00 57.88 57.97 2krx h LEU 37 Cb 0.43 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 41.26 2krx h LEU 37 CO -0.04 1.72 -0.14 1.05 -0.34 0.00 0.00 178.44 180.69 2krx h GLU 38 N -0.02 0.00 -0.04 1.25 4.11 -0.76 0.00 114.58 119.13 2krx h GLU 38 Ca -0.32 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.11 2krx h GLU 38 Cb 2.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.25 2krx h GLU 38 CO 0.16 0.14 0.00 0.36 0.07 0.00 0.00 179.01 179.74 2krx n LYS 39 N -3.46 1.28 -4.37 1.06 2.85 -0.99 -4.75 118.16 109.77 2krx n LYS 39 Ca -0.01 -0.41 -0.33 0.00 -1.05 0.00 0.00 58.31 56.51 2krx n LYS 39 Cb 0.31 -1.40 -0.10 0.00 -0.65 0.00 0.00 35.03 33.19 2krx n LYS 39 CO 0.00 0.00 0.00 0.42 -0.05 0.00 0.00 177.40 177.77 2krx s ILE 40 N -1.95 3.97 0.27 0.58 1.09 -0.01 -5.07 121.20 120.07 2krx s ILE 40 Ca 0.36 -0.63 -0.31 0.00 -1.10 0.00 0.00 60.65 58.97 2krx s ILE 40 Cb 0.18 -2.74 -0.12 0.00 -1.06 0.00 0.00 42.46 38.72 2krx s ILE 40 CO 0.29 0.41 1.63 -0.24 -0.10 0.00 0.00 174.94 176.92 2krx n SER 41 N 1.55 3.85 0.00 3.58 2.88 -1.26 -4.86 113.62 119.35 2krx n SER 41 Ca -0.15 1.12 0.08 0.00 -1.33 0.00 0.00 58.87 58.59 2krx n SER 41 Cb 0.53 -1.58 0.37 0.00 -0.75 0.00 0.00 64.21 62.78 2krx n SER 41 CO 0.00 0.00 0.00 0.49 -1.23 0.00 0.00 175.04 174.30 2krx n PHE 42 N 2.67 0.00 0.65 0.66 3.01 -1.26 -1.07 117.46 122.11 2krx n PHE 42 Ca 0.11 0.00 0.11 0.00 1.01 0.00 0.00 57.45 58.68 2krx n PHE 42 Cb 0.36 -0.49 0.04 0.00 -0.01 0.00 0.00 39.48 39.38 2krx n PHE 42 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 2krx n SER 43 N -1.49 0.63 -0.11 4.37 2.88 -1.26 -4.35 113.62 114.29 2krx n SER 43 Ca 0.04 -0.27 -0.15 0.00 -1.33 0.00 0.00 58.87 57.17 2krx n SER 43 Cb 0.20 0.74 -0.14 0.00 -0.75 0.00 0.00 64.21 64.26 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 2krx n ASP 44 N -1.88 1.20 -4.69 -3.46 2.03 -0.24 -4.98 116.55 104.53 2krx n ASP 44 Ca 0.02 -0.07 -0.31 0.00 0.52 0.00 0.00 54.79 54.95 2krx n ASP 44 Cb 0.42 0.13 0.15 0.00 -0.72 0.00 0.00 41.12 41.10 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 -1.92 0.00 0.00 177.20 173.80 2krx s LEU 45 N -6.13 2.81 0.29 -2.67 0.05 -0.34 -4.89 118.68 107.80 2krx s LEU 45 Ca -0.25 2.05 -0.26 0.00 0.05 0.00 0.00 54.13 55.72 2krx s LEU 45 Cb 0.08 -4.50 -0.15 0.00 -2.05 0.00 0.00 46.19 39.57 2krx s LEU 45 CO 0.70 -2.84 0.64 -2.65 -0.55 0.00 0.00 176.35 171.65 2krx n PRO 46 N -4.06 0.54 -0.34 1.48 -0.02 -1.26 -4.76 135.00 126.58 2krx n PRO 46 Ca 0.11 0.19 0.07 0.00 -2.02 0.00 0.00 63.50 61.85 2krx n PRO 46 Cb 0.52 -1.37 0.24 0.00 -0.02 0.00 0.00 33.50 32.87 2krx n PRO 46 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 2krx h LEU 47 N 1.21 0.81 -1.75 2.45 7.12 -1.96 0.04 115.31 123.23 2krx h LEU 47 Ca -0.35 0.06 0.01 0.00 0.13 0.00 0.00 57.88 57.74 2krx h LEU 47 Cb 1.40 -0.09 -0.01 0.00 -0.53 0.00 0.00 40.66 41.42 2krx h LEU 47 CO 0.56 0.40 0.19 -0.33 -0.13 0.00 0.00 178.44 179.13 2krx h GLU 48 N 0.87 0.33 0.00 1.25 3.07 -2.00 0.47 114.58 118.57 2krx h GLU 48 Ca 0.49 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 59.32 2krx h GLU 48 Cb 0.56 -0.07 -0.00 0.00 -0.84 0.00 0.00 28.75 28.39 2krx h GLU 48 CO -0.30 0.22 -0.03 -0.07 -1.40 0.00 0.00 179.01 177.43 2krx h LEU 49 N 0.34 0.00 -0.34 1.33 3.38 -1.32 -2.45 115.31 116.25 2krx h LEU 49 Ca 0.11 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.91 2krx h LEU 49 Cb 0.03 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.76 2krx h LEU 49 CO -0.02 0.03 -0.80 1.56 0.09 0.00 0.00 178.44 179.30 2krx h GLN 50 N 0.00 0.00 0.01 1.13 4.20 -0.66 -3.16 115.11 116.64 2krx h GLN 50 Ca -0.00 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.49 2krx h GLN 50 Cb 0.93 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.71 2krx h GLN 50 CO 0.00 0.80 -0.94 0.87 -0.67 0.00 0.00 178.83 178.90 2krx h LYS 51 N 0.00 0.29 -6.74 1.46 1.57 -1.19 -3.43 116.57 108.53 2krx h LYS 51 Ca -0.01 -0.33 -0.50 0.00 -1.87 0.00 0.00 60.65 57.94 2krx h LYS 51 Cb 1.45 0.10 -0.01 0.00 0.08 0.00 0.00 32.23 33.85 2krx h LYS 51 CO 0.10 1.04 0.40 -0.51 -0.57 0.00 0.00 179.45 179.92 2krx s LEU 52 N -7.53 4.59 -0.19 2.94 1.43 -0.94 -4.97 118.68 114.01 2krx s LEU 52 Ca -0.04 2.05 0.18 0.00 -1.03 0.00 0.00 54.13 55.28 2krx s LEU 52 Cb 0.09 -3.61 -0.25 0.00 0.03 0.00 0.00 46.19 42.45 2krx s LEU 52 CO 0.85 0.01 0.12 -0.67 0.23 0.00 0.00 176.35 176.88 2krx n ASP 53 N 1.63 0.06 -4.73 2.29 2.03 -1.26 -4.86 116.55 111.71 2krx n ASP 53 Ca -0.01 0.03 -0.36 0.00 0.52 0.00 0.00 54.79 54.96 2krx n ASP 53 Cb 0.46 0.95 -0.07 0.00 -0.72 0.00 0.00 41.12 41.75 2krx n ASP 53 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 2krx s SER 54 N -5.51 6.44 0.21 1.67 0.01 -1.26 -4.99 113.70 110.27 2krx s SER 54 Ca -0.10 0.51 -0.11 0.00 1.31 0.00 0.00 55.95 57.56 2krx s SER 54 Cb 0.06 -2.18 0.29 0.00 0.21 0.00 0.00 66.02 64.40 2krx s SER 54 CO 0.83 0.10 1.66 -0.07 0.41 0.00 0.00 173.24 176.17 2krx h LEU 55 N 6.66 -0.31 -2.04 2.44 4.07 -1.97 -0.24 115.31 123.92 2krx h LEU 55 Ca -0.41 0.16 0.13 0.00 0.08 0.00 0.00 57.88 57.83 2krx h LEU 55 Cb 1.16 0.28 -0.02 0.00 1.08 0.00 0.00 40.66 43.17 2krx h LEU 55 CO 0.75 -0.13 0.36 1.55 -1.08 0.00 0.00 178.44 179.90 2krx h PRO 56 N 0.10 0.00 0.22 1.13 0.13 -1.94 0.12 132.00 131.77 2krx h PRO 56 Ca 0.32 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 65.14 2krx h PRO 56 Cb 0.51 0.00 0.03 0.00 0.13 0.00 0.00 31.00 31.67 2krx h PRO 56 CO -0.54 0.00 -1.42 0.00 -0.23 0.00 0.00 178.00 175.81 2krx h ALA 57 N 1.70 -0.08 -0.15 -0.56 0.00 -1.48 -2.38 119.26 116.31 2krx h ALA 57 Ca 0.21 -0.90 -0.01 0.00 0.00 0.00 0.00 54.91 54.21 2krx h ALA 57 Cb 0.92 0.23 -0.01 0.00 0.00 0.00 0.00 17.79 18.94 2krx h ALA 57 CO -0.00 0.71 0.04 1.96 0.00 0.00 0.00 179.25 181.95 2krx h GLN 58 N 0.03 0.23 -0.23 0.00 4.20 -0.57 -1.53 115.11 117.24 2krx h GLN 58 Ca -0.26 -0.05 -0.10 0.00 0.06 0.00 0.00 58.65 58.30 2krx h GLN 58 Cb 2.05 -0.03 -0.01 0.00 0.30 0.00 0.00 27.48 29.79 2krx h GLN 58 CO 0.23 0.38 -0.29 0.00 -0.67 0.00 0.00 178.83 178.48 2krx h ALA 59 N 0.85 1.07 -0.53 3.87 0.00 -0.91 -2.59 119.26 121.01 2krx h ALA 59 Ca 0.05 -0.36 -0.05 0.00 0.00 0.00 0.00 54.91 54.55 2krx h ALA 59 Cb 0.25 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 17.90 2krx h ALA 59 CO -0.00 0.57 0.14 0.37 0.00 0.00 0.00 179.25 180.34 2krx h GLN 60 N 0.40 0.84 -0.72 0.00 -0.00 -1.28 -2.19 115.11 112.15 2krx h GLN 60 Ca 0.05 -0.19 0.11 0.00 -0.00 0.00 0.00 58.65 58.62 2krx h GLN 60 Cb 0.71 -0.11 -0.08 0.00 0.00 0.00 0.00 27.48 28.00 2krx h GLN 60 CO 0.05 0.79 0.33 1.25 0.00 0.00 0.00 178.83 181.25 2krx h HIS 61 N 0.74 0.58 0.21 3.99 2.76 -0.96 0.12 115.15 122.59 2krx h HIS 61 Ca 0.17 0.03 0.01 0.00 -2.20 0.00 0.00 60.37 58.38 2krx h HIS 61 Cb 0.31 -0.15 -0.03 0.00 1.55 0.00 0.00 27.41 29.09 2krx h HIS 61 CO 0.02 0.16 -0.28 -0.07 -1.30 0.00 0.00 177.93 176.46 2krx h LEU 62 N 0.54 -0.78 -0.46 0.26 3.38 -1.08 -2.50 115.31 114.66 2krx h LEU 62 Ca 0.37 0.08 0.01 0.00 0.09 0.00 0.00 57.88 58.43 2krx h LEU 62 Cb 0.47 0.28 -0.03 0.00 0.09 0.00 0.00 40.66 41.47 2krx h LEU 62 CO -0.32 -0.39 0.30 0.40 0.09 0.00 0.00 178.44 178.51 2krx h ILE 63 N -0.55 1.09 -0.06 1.22 2.04 -0.75 0.24 117.51 120.75 2krx h ILE 63 Ca 0.01 -0.21 -0.06 0.00 1.00 0.00 0.00 64.86 65.61 2krx h ILE 63 Cb 0.54 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 37.05 2krx h ILE 63 CO -0.10 0.11 -0.22 -0.78 0.00 0.00 0.00 178.15 177.15 2krx h ASP 64 N 0.60 0.09 0.00 1.72 3.58 -0.71 -3.39 116.42 118.31 2krx h ASP 64 Ca 0.17 -0.02 0.00 0.00 0.42 0.00 0.00 57.03 57.60 2krx h ASP 64 Cb -0.04 -0.02 0.00 0.00 1.72 0.00 0.00 39.33 40.98 2krx h ASP 64 CO -0.05 0.32 0.00 0.35 -2.88 0.00 0.00 179.24 176.98 2krx n THR 65 N -4.23 0.00 0.00 2.25 -2.24 -0.95 -5.10 114.28 104.01 2krx n THR 65 Ca -0.02 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.76 2krx n THR 65 Cb 0.31 -0.67 0.00 0.00 -2.10 0.00 0.00 70.33 67.87 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 2krx n SER 66 N -1.02 0.00 -3.94 3.42 7.64 0.81 -5.06 113.62 115.47 2krx n SER 66 Ca 0.00 0.00 -0.09 0.00 1.01 0.00 0.00 58.87 59.79 2krx n SER 66 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2krx s GLU 68 N -3.98 3.82 -0.23 0.00 0.41 -1.26 -5.01 118.70 112.45 2krx s GLU 68 Ca 0.19 0.14 -0.04 0.00 -0.41 0.00 0.00 54.97 54.85 2krx s GLU 68 Cb 0.00 -3.25 0.12 0.00 -1.78 0.00 0.00 34.13 29.21 2krx s GLU 68 CO 0.05 0.62 0.38 -1.17 -0.49 0.00 0.00 175.26 174.66 2krx s LEU 69 N -0.72 -0.63 -0.15 1.80 2.96 -1.26 -4.96 118.68 115.72 2krx s LEU 69 Ca 0.19 0.46 -0.29 0.00 -0.22 0.00 0.00 54.13 54.26 2krx s LEU 69 Cb -0.14 1.17 -0.02 0.00 0.50 0.00 0.00 46.19 47.70 2krx s LEU 69 CO 0.08 -0.28 1.25 -0.62 -1.32 0.00 0.00 176.35 175.46 2krx s ASP 70 N 2.56 6.96 -0.23 3.68 -1.08 -1.26 -4.48 116.67 122.83 2krx s ASP 70 Ca 0.08 1.70 0.14 0.00 -0.52 0.00 0.00 52.55 53.96 2krx s ASP 70 Cb -0.14 -2.54 0.75 0.00 -1.46 0.00 0.00 42.92 39.53 2krx s ASP 70 CO -0.15 -0.74 1.68 1.33 0.52 0.00 0.00 175.17 177.81 2krx n VAL 71 N 5.28 2.67 0.00 1.11 0.24 -1.25 -4.99 118.33 121.39 2krx n VAL 71 Ca 0.13 -1.54 0.00 0.00 -2.04 0.00 0.00 64.34 60.89 2krx n VAL 71 Cb 0.45 -0.28 0.00 0.00 -1.47 0.00 0.00 33.84 32.54 2krx n VAL 71 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2krx n GLY 72 N 0.30 0.33 3.92 7.63 0.00 -1.26 -4.87 105.19 111.24 2krx n GLY 72 Ca 0.27 -1.67 0.00 0.00 0.00 0.00 0.00 46.02 44.62 2krx n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krx n ALA 73 N 0.52 0.00 -0.50 4.61 0.00 -1.26 -1.73 120.51 122.15 2krx n ALA 73 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2krx n ALA 73 Cb 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 19.45 18.96 2krx n ALA 73 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2krx n GLY 74 N -2.00 0.75 3.89 0.00 0.00 -1.26 -5.06 105.19 101.51 2krx n GLY 74 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.73 2krx n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2krx s LYS 75 N -0.50 3.68 0.19 1.61 -2.85 -0.71 -5.07 119.74 116.09 2krx s LYS 75 Ca 0.00 0.31 0.06 0.00 -1.00 0.00 0.00 55.97 55.34 2krx s LYS 75 Cb 0.00 -2.42 -0.04 0.00 -2.06 0.00 0.00 37.83 33.31 2krx s LYS 75 CO 0.00 -0.05 0.14 0.71 0.10 0.00 0.00 175.35 176.25 2krx s TYR 76 N -2.45 3.12 -0.13 1.78 2.02 -1.26 -3.94 117.35 116.49 2krx s TYR 76 Ca 0.49 -0.05 -0.06 0.00 -0.37 0.00 0.00 57.07 57.08 2krx s TYR 76 Cb -0.10 -1.47 0.06 0.00 -0.40 0.00 0.00 41.96 40.04 2krx s TYR 76 CO 0.35 0.52 0.28 -1.17 -1.57 0.00 0.00 175.55 173.97 2krx s LEU 77 N -3.27 0.03 0.02 -1.29 2.96 -1.26 -3.17 118.68 112.71 2krx s LEU 77 Ca 0.31 0.62 -0.08 0.00 -0.22 0.00 0.00 54.13 54.76 2krx s LEU 77 Cb -0.09 0.83 -0.00 0.00 0.50 0.00 0.00 46.19 47.42 2krx s LEU 77 CO 0.23 -0.20 0.15 0.00 -1.32 0.00 0.00 176.35 175.21 2krx s GLN 78 N 1.77 0.58 -0.00 1.98 0.00 -1.23 -4.71 119.66 118.04 2krx s GLN 78 Ca -0.05 -0.56 0.05 0.00 -0.00 0.00 0.00 55.36 54.80 2krx s GLN 78 Cb -0.11 0.24 -0.01 0.00 0.00 0.00 0.00 33.01 33.13 2krx s GLN 78 CO -0.09 -0.15 -0.15 1.67 0.00 0.00 0.00 175.29 176.57 2krx s TRP 79 N -2.05 1.32 0.01 9.60 -2.14 -1.26 -2.97 118.94 121.45 2krx s TRP 79 Ca -0.09 -0.26 -0.01 0.00 2.66 0.00 0.00 56.10 58.40 2krx s TRP 79 Cb -0.04 -0.84 -0.01 0.00 -3.10 0.00 0.00 33.47 29.48 2krx s TRP 79 CO -0.02 -0.01 0.00 1.52 -2.66 0.00 0.00 176.95 175.78 2krx s TYR 80 N -0.41 0.11 -0.24 1.66 1.13 -1.14 -4.95 117.35 113.51 2krx s TYR 80 Ca 0.05 -0.22 -0.23 0.00 -1.41 0.00 0.00 57.07 55.26 2krx s TYR 80 Cb -0.06 -0.08 -0.01 0.00 -1.10 0.00 0.00 41.96 40.71 2krx s TYR 80 CO -0.00 -0.10 0.76 0.00 -2.51 0.00 0.00 175.55 173.69 2krx s ALA 81 N -0.71 3.63 -0.60 9.51 0.00 -1.26 -0.80 121.76 131.53 2krx s ALA 81 Ca -0.08 -0.23 -0.23 0.00 0.00 0.00 0.00 51.96 51.42 2krx s ALA 81 Cb -0.05 -3.19 0.06 0.00 0.00 0.00 0.00 23.12 19.94 2krx s ALA 81 CO -0.00 -0.87 0.92 0.14 0.00 0.00 0.00 175.76 175.94 2krx s VAL 82 N 2.69 4.41 -0.03 0.00 -7.23 -1.17 -4.99 120.40 114.08 2krx s VAL 82 Ca 0.32 -0.13 0.01 0.00 -1.81 0.00 0.00 61.98 60.37 2krx s VAL 82 Cb -0.15 -4.59 0.02 0.00 0.56 0.00 0.00 36.38 32.22 2krx s VAL 82 CO 0.08 -1.25 -0.05 -0.13 -0.31 0.00 0.00 175.10 173.44 2krx s ARG 83 N 3.86 0.75 -0.35 4.82 0.52 -1.26 -4.72 118.95 122.56 2krx s ARG 83 Ca 0.24 -0.13 0.01 0.00 -0.52 0.00 0.00 55.73 55.33 2krx s ARG 83 Cb -0.16 -0.75 0.11 0.00 0.52 0.00 0.00 34.95 34.67 2krx s ARG 83 CO 0.14 -0.03 0.14 -1.17 0.02 0.00 0.00 175.30 174.39 2krx s LEU 84 N 0.67 2.62 0.47 2.53 0.20 -1.26 -4.96 118.68 118.95 2krx s LEU 84 Ca -0.09 -2.00 0.26 0.00 0.69 0.00 0.00 54.13 52.99 2krx s LEU 84 Cb -0.12 -0.99 1.10 0.00 -0.43 0.00 0.00 46.19 45.75 2krx s LEU 84 CO 0.00 -0.37 1.90 -0.33 -0.29 0.00 0.00 176.35 177.27 2krx h GLU 85 N 7.62 0.00 -3.22 1.98 4.39 -1.99 -3.49 114.58 119.87 2krx h GLU 85 Ca -0.09 0.00 0.33 0.00 0.34 0.00 0.00 59.36 59.95 2krx h GLU 85 Cb 0.99 0.00 -0.16 0.00 -0.10 0.00 0.00 28.75 29.47 2krx h GLU 85 CO 0.48 0.18 -1.07 0.36 -1.16 0.00 0.00 179.01 177.80 2krx n LYS 86 N -3.42 -3.04 0.00 2.33 2.85 -1.26 -4.75 118.16 110.86 2krx n LYS 86 Ca -0.00 2.42 0.00 0.00 -1.05 0.00 0.00 58.31 59.68 2krx n LYS 86 Cb 0.37 -3.58 0.00 0.00 -0.65 0.00 0.00 35.03 31.18 2krx n LYS 86 CO 0.00 0.00 0.00 -0.11 -0.05 0.00 0.00 177.40 177.24 2krx n LEU 87 N -4.18 0.00 -4.79 -5.58 7.94 -1.26 -4.88 117.00 104.24 2krx n LEU 87 Ca -0.07 0.00 -0.35 0.00 -1.11 0.00 0.00 56.01 54.48 2krx n LEU 87 Cb 0.63 0.00 -0.04 0.00 0.53 0.00 0.00 43.42 44.54 2krx n LEU 87 CO 0.03 0.00 0.71 -1.61 -1.11 0.00 0.00 177.39 175.42 2krx s GLU 88 N 0.00 4.02 0.00 1.96 2.02 -1.26 -4.95 118.70 120.49 2krx s GLU 88 Ca 0.00 1.39 0.00 0.00 0.02 0.00 0.00 54.97 56.38 2krx s GLU 88 Cb 0.00 -2.31 0.00 0.00 0.10 0.00 0.00 34.13 31.92 2krx s GLU 88 CO 0.00 -0.25 0.00 0.72 0.02 0.00 0.00 175.26 175.75 2krx n HIS 89 N -0.51 0.00 -2.32 1.61 8.25 -1.26 -4.97 115.22 116.01 2krx n HIS 89 Ca 0.07 0.00 -0.35 0.00 -0.26 0.00 0.00 57.72 57.19 2krx n HIS 89 Cb 0.51 0.00 -0.04 0.00 1.12 0.00 0.00 29.99 31.59 2krx n HIS 89 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2krx s HIS 90 N -0.74 2.23 0.05 4.41 5.65 -1.26 -4.94 115.29 120.69 2krx s HIS 90 Ca 0.00 -0.24 -0.31 0.00 0.25 0.00 0.00 55.06 54.77 2krx s HIS 90 Cb 0.00 -4.39 -0.07 0.00 -1.18 0.00 0.00 32.58 26.94 2krx s HIS 90 CO 0.00 -1.78 1.53 -1.01 -0.65 0.00 0.00 174.74 172.83 2krx s HIS 91 N 7.43 2.69 -0.06 3.88 0.09 -1.26 -4.87 115.29 123.19 2krx s HIS 91 Ca 0.58 0.57 0.20 0.00 -0.00 0.00 0.00 55.06 56.41 2krx s HIS 91 Cb -0.02 -3.83 0.36 0.00 -0.00 0.00 0.00 32.58 29.09 2krx s HIS 91 CO -0.02 -3.20 1.15 -2.39 -0.00 0.00 0.00 174.74 170.27 2krx n HIS 92 N 5.28 0.09 0.08 1.40 1.44 -1.26 -4.90 115.22 117.34 2krx n HIS 92 Ca 0.14 -0.81 0.00 0.00 -2.01 0.00 0.00 57.72 55.04 2krx n HIS 92 Cb 0.42 0.05 0.00 0.00 0.12 0.00 0.00 29.99 30.58 2krx n HIS 92 CO 0.00 0.00 0.00 1.58 -2.81 0.00 0.00 176.34 175.11 2krx n HIS 93 N 0.13 -2.79 -1.53 -1.40 -0.00 -1.26 -5.33 115.22 103.04 2krx n HIS 93 Ca -0.02 0.52 0.00 0.00 -0.00 0.00 0.00 57.72 58.22 2krx n HIS 93 Cb 0.99 1.54 0.00 0.00 -0.00 0.00 0.00 29.99 32.53 2krx n HIS 93 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06