#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx n PRO 2 N 0.00 0.00 -3.67 0.03 -0.02 -1.26 -4.59 135.00 125.49 2krx n PRO 2 Ca 0.00 0.58 -0.34 0.00 -2.02 0.00 0.00 63.50 61.72 2krx n PRO 2 Cb 0.00 -1.45 -0.05 0.00 -0.02 0.00 0.00 33.50 31.97 2krx n PRO 2 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2krx s ASP 3 N -2.25 6.55 0.06 2.55 1.01 -1.26 -5.00 116.67 118.32 2krx s ASP 3 Ca 0.00 0.66 -0.19 0.00 0.71 0.00 0.00 52.55 53.73 2krx s ASP 3 Cb 0.00 -2.12 -0.08 0.00 1.01 0.00 0.00 42.92 41.73 2krx s ASP 3 CO 0.00 0.19 1.30 -0.65 0.21 0.00 0.00 175.17 176.22 2krx h PRO 4 N 3.70 -0.37 -0.00 8.23 0.11 -1.99 -1.62 132.00 140.06 2krx h PRO 4 Ca -0.49 0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.65 2krx h PRO 4 Cb 1.19 0.08 0.00 0.00 0.11 0.00 0.00 31.00 32.38 2krx h PRO 4 CO 0.67 -0.24 -0.13 1.47 -0.21 0.00 0.00 178.00 179.56 2krx n LEU 5 N -4.09 0.17 -0.39 2.35 -0.00 -1.26 -4.79 117.00 108.99 2krx n LEU 5 Ca -0.04 0.31 -0.05 0.00 -0.00 0.00 0.00 56.01 56.23 2krx n LEU 5 Cb 0.22 -0.39 -0.02 0.00 -0.00 0.00 0.00 43.42 43.23 2krx n LEU 5 CO 0.07 0.04 -0.05 0.80 -0.00 0.00 0.00 177.39 178.25 2krx n MET 6 N -1.43 -1.17 0.00 1.47 0.00 -0.61 -4.82 117.12 110.56 2krx n MET 6 Ca 0.08 0.57 0.00 0.00 -0.00 0.00 0.00 57.70 58.35 2krx n MET 6 Cb 0.32 -4.59 0.00 0.00 0.00 0.00 0.00 33.22 28.96 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 -2.44 0.00 -3.05 1.12 4.02 -1.26 -4.91 117.16 110.63 2krx n TYR 7 Ca -0.05 0.00 -0.00 0.00 -0.01 0.00 0.00 57.90 57.84 2krx n TYR 7 Cb 0.37 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.69 2krx n TYR 7 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2krx n GLN 8 N -0.39 0.01 -1.85 -0.72 10.64 -1.26 -5.09 117.38 118.70 2krx n GLN 8 Ca 0.00 -0.01 -0.43 0.00 -1.83 0.00 0.00 57.00 54.73 2krx n GLN 8 Cb 0.00 0.01 -0.03 0.00 -0.86 0.00 0.00 30.24 29.37 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 -1.83 0.00 0.00 177.06 174.58 2krx s GLN 9 N -2.00 3.42 0.00 2.61 -0.21 -1.26 -4.94 119.66 117.28 2krx s GLN 9 Ca 0.00 1.78 0.00 0.00 0.02 0.00 0.00 55.36 57.16 2krx s GLN 9 Cb -0.00 -4.23 0.00 0.00 1.00 0.00 0.00 33.01 29.78 2krx s GLN 9 CO 0.00 -1.76 0.00 -3.47 -2.12 0.00 0.00 175.29 167.94 2krx n ASP 10 N 10.20 0.00 -4.14 5.90 2.03 -1.26 -4.86 116.55 124.43 2krx n ASP 10 Ca 0.24 0.00 -0.24 0.00 0.52 0.00 0.00 54.79 55.31 2krx n ASP 10 Cb 0.45 0.00 -0.15 0.00 -0.72 0.00 0.00 41.12 40.70 2krx n ASP 10 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2krx s ASN 11 N -1.00 1.92 -0.03 1.67 6.03 -1.26 -3.61 114.94 118.66 2krx s ASN 11 Ca 0.00 -0.30 0.07 0.00 -1.03 0.00 0.00 52.86 51.60 2krx s ASN 11 Cb 0.00 -0.25 -0.01 0.00 -3.03 0.00 0.00 41.25 37.96 2krx s ASN 11 CO 0.00 0.19 -0.24 -0.36 -2.03 0.00 0.00 177.10 174.66 2krx s PHE 12 N -0.34 2.25 -0.28 1.54 0.08 0.76 -3.75 117.98 118.24 2krx s PHE 12 Ca 0.05 -0.53 -0.16 0.00 0.12 0.00 0.00 56.93 56.41 2krx s PHE 12 Cb -0.07 -1.46 -0.03 0.00 -0.57 0.00 0.00 43.02 40.89 2krx s PHE 12 CO -0.00 -0.11 0.43 0.08 -0.10 0.00 0.00 175.22 175.52 2krx s VAL 13 N -0.39 5.12 -0.22 -0.44 1.01 -0.33 -0.71 120.40 124.45 2krx s VAL 13 Ca 0.04 0.63 -0.07 0.00 0.00 0.00 0.00 61.98 62.58 2krx s VAL 13 Cb -0.11 -3.77 -0.03 0.00 0.00 0.00 0.00 36.38 32.46 2krx s VAL 13 CO 0.01 0.09 0.06 -0.69 0.00 0.00 0.00 175.10 174.57 2krx s VAL 14 N 2.18 4.49 -0.29 2.92 1.01 -1.21 -1.39 120.40 128.11 2krx s VAL 14 Ca 0.17 -0.13 -0.06 0.00 0.00 0.00 0.00 61.98 61.97 2krx s VAL 14 Cb -0.16 -3.06 0.02 0.00 0.00 0.00 0.00 36.38 33.18 2krx s VAL 14 CO 0.10 0.40 0.05 -0.76 0.00 0.00 0.00 175.10 174.89 2krx s LEU 15 N 1.03 3.78 0.46 3.92 1.43 0.79 -3.70 118.68 126.38 2krx s LEU 15 Ca 0.04 -0.81 0.07 0.00 -1.03 0.00 0.00 54.13 52.40 2krx s LEU 15 Cb -0.14 -1.83 0.03 0.00 0.03 0.00 0.00 46.19 44.27 2krx s LEU 15 CO 0.03 -0.20 0.63 -0.70 0.23 0.00 0.00 176.35 176.34 2krx s GLU 16 N 1.45 2.71 -0.03 1.70 -6.30 -1.14 -2.37 118.70 114.72 2krx s GLU 16 Ca 0.01 -1.25 -0.21 0.00 -2.50 0.00 0.00 54.97 51.03 2krx s GLU 16 Cb -0.17 -2.71 -0.31 0.00 0.00 0.00 0.00 34.13 30.94 2krx s GLU 16 CO 0.01 -0.42 0.95 1.15 0.02 0.00 0.00 175.26 176.97 2krx h THR 17 N 0.50 1.47 -0.25 -1.70 2.02 -1.97 -3.34 112.91 109.63 2krx h THR 17 Ca -0.39 -2.48 -0.04 0.00 0.77 0.00 0.00 66.41 64.27 2krx h THR 17 Cb 1.28 3.08 -0.01 0.00 -1.74 0.00 0.00 68.15 70.76 2krx h THR 17 CO 0.45 0.71 -0.01 0.78 0.37 0.00 0.00 175.52 177.82 2krx h ASN 18 N -0.25 0.45 -3.97 4.18 2.35 -1.96 -3.45 115.58 112.93 2krx h ASN 18 Ca -0.15 -0.32 -0.09 0.00 -0.55 0.00 0.00 56.30 55.19 2krx h ASN 18 Cb 1.66 -0.12 -0.23 0.00 0.05 0.00 0.00 38.32 39.68 2krx h ASN 18 CO 0.16 0.67 -0.09 0.00 -1.65 0.00 0.00 177.43 176.52 2krx s GLN 19 N -4.93 0.63 -0.07 0.81 0.00 -1.25 -5.13 119.66 109.72 2krx s GLN 19 Ca -0.14 0.71 -0.30 0.00 -0.00 0.00 0.00 55.36 55.64 2krx s GLN 19 Cb 0.07 0.31 -0.02 0.00 0.00 0.00 0.00 33.01 33.37 2krx s GLN 19 CO 0.75 -0.08 1.02 -1.25 0.00 0.00 0.00 175.29 175.73 2krx s PRO 20 N 0.22 4.46 0.00 9.60 0.04 -1.26 -2.87 135.00 145.19 2krx s PRO 20 Ca -0.00 1.43 0.00 0.00 0.04 0.00 0.00 61.00 62.47 2krx s PRO 20 Cb -0.04 -3.51 0.00 0.00 0.04 0.00 0.00 34.50 30.99 2krx s PRO 20 CO 0.01 -0.25 0.00 -0.85 0.04 0.00 0.00 177.00 175.95 2krx n GLU 21 N 4.67 0.00 -3.95 4.56 0.28 -1.24 -4.97 120.64 119.98 2krx n GLU 21 Ca 0.08 0.00 -0.10 0.00 -0.16 0.00 0.00 57.16 56.99 2krx n GLU 21 Cb 0.49 0.00 -0.03 0.00 1.43 0.00 0.00 31.44 33.33 2krx n GLU 21 CO 0.00 0.00 0.00 -1.14 -0.16 0.00 0.00 177.13 175.83 2krx s GLN 22 N 0.81 1.78 0.43 3.44 0.74 -1.26 -5.03 119.66 120.56 2krx s GLN 22 Ca 0.00 -1.32 -0.22 0.00 0.05 0.00 0.00 55.36 53.87 2krx s GLN 22 Cb 0.00 0.52 -0.10 0.00 1.10 0.00 0.00 33.01 34.53 2krx s GLN 22 CO 0.00 -0.77 1.00 -0.59 -0.55 0.00 0.00 175.29 174.37 2krx s PHE 23 N -3.54 3.26 0.22 1.67 -0.71 -1.26 -3.31 117.98 114.31 2krx s PHE 23 Ca 0.20 1.63 -0.07 0.00 -1.04 0.00 0.00 56.93 57.65 2krx s PHE 23 Cb -0.02 -2.98 -0.02 0.00 -1.21 0.00 0.00 43.02 38.78 2krx s PHE 23 CO 0.11 -0.38 0.30 -0.48 -1.34 0.00 0.00 175.22 173.43 2krx s LEU 24 N -3.01 0.76 0.61 -1.99 2.34 0.11 -4.90 118.68 112.61 2krx s LEU 24 Ca 0.61 -1.13 -0.09 0.00 0.06 0.00 0.00 54.13 53.59 2krx s LEU 24 Cb -0.15 1.09 -0.01 0.00 -0.56 0.00 0.00 46.19 46.56 2krx s LEU 24 CO 0.19 -0.98 0.97 -0.89 -1.06 0.00 0.00 176.35 174.58 2krx s THR 25 N -4.08 4.11 0.23 5.48 2.01 -1.26 -0.17 115.64 121.96 2krx s THR 25 Ca 0.29 0.40 -0.07 0.00 0.31 0.00 0.00 61.69 62.62 2krx s THR 25 Cb 0.03 -3.64 0.23 0.00 0.01 0.00 0.00 72.50 69.13 2krx s THR 25 CO 0.09 -0.76 1.66 0.74 -0.69 0.00 0.00 174.62 175.67 2krx h THR 26 N -0.28 0.46 -0.79 -0.82 2.02 -1.89 0.09 112.91 111.70 2krx h THR 26 Ca -0.45 -0.06 -0.01 0.00 0.77 0.00 0.00 66.41 66.66 2krx h THR 26 Cb 1.23 0.27 -0.04 0.00 -1.74 0.00 0.00 68.15 67.87 2krx h THR 26 CO 0.62 0.03 0.47 0.40 0.37 0.00 0.00 175.52 177.42 2krx h ILE 27 N 0.17 1.22 -0.36 3.11 1.08 -1.93 0.32 117.51 121.13 2krx h ILE 27 Ca 0.38 -0.50 -0.12 0.00 -0.39 0.00 0.00 64.86 64.24 2krx h ILE 27 Cb 0.66 0.12 -0.01 0.00 -3.07 0.00 0.00 36.82 34.52 2krx h ILE 27 CO -0.56 0.24 -0.25 -0.33 -0.69 0.00 0.00 178.15 176.56 2krx h GLU 28 N 1.09 0.72 -0.30 2.37 5.08 -1.55 -2.56 114.58 119.43 2krx h GLU 28 Ca 0.28 -0.30 -0.10 0.00 -1.00 0.00 0.00 59.36 58.25 2krx h GLU 28 Cb -0.03 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 29.17 2krx h GLU 28 CO -0.05 0.90 -0.21 1.25 -1.00 0.00 0.00 179.01 179.89 2krx h LEU 29 N 0.63 0.56 -0.09 1.33 5.85 -0.43 -2.63 115.31 120.54 2krx h LEU 29 Ca 0.08 -0.18 0.04 0.00 0.84 0.00 0.00 57.88 58.66 2krx h LEU 29 Cb 0.75 -0.15 -0.06 0.00 0.37 0.00 0.00 40.66 41.57 2krx h LEU 29 CO 0.06 0.78 -0.29 -0.07 -0.34 0.00 0.00 178.44 178.58 2krx h LEU 30 N 0.50 -0.89 -1.22 2.25 3.38 -0.55 -0.54 115.31 118.23 2krx h LEU 30 Ca 0.08 0.13 0.04 0.00 0.09 0.00 0.00 57.88 58.22 2krx h LEU 30 Cb 0.65 0.38 -0.05 0.00 0.09 0.00 0.00 40.66 41.72 2krx h LEU 30 CO 0.05 -0.34 0.55 -0.33 0.09 0.00 0.00 178.44 178.45 2krx h GLU 31 N -0.39 0.97 0.73 1.13 4.39 -1.27 0.18 114.58 120.32 2krx h GLU 31 Ca 0.09 -0.06 -0.04 0.00 0.34 0.00 0.00 59.36 59.69 2krx h GLU 31 Cb 0.52 -0.22 0.01 0.00 -0.10 0.00 0.00 28.75 28.96 2krx h GLU 31 CO -0.31 0.64 -0.35 0.87 -1.16 0.00 0.00 179.01 178.70 2krx h LYS 32 N 0.99 -0.95 -0.69 2.33 1.57 -1.07 -3.05 116.57 115.71 2krx h LYS 32 Ca 0.34 0.06 -0.01 0.00 -1.87 0.00 0.00 60.65 59.17 2krx h LYS 32 Cb 0.09 0.22 -0.03 0.00 0.08 0.00 0.00 32.23 32.59 2krx h LYS 32 CO -0.11 -0.61 0.39 -0.07 -0.57 0.00 0.00 179.45 178.48 2krx h LEU 33 N -1.07 0.84 -0.32 2.94 3.38 -0.67 -2.57 115.31 117.84 2krx h LEU 33 Ca -0.10 -0.08 0.06 0.00 0.09 0.00 0.00 57.88 57.85 2krx h LEU 33 Cb 0.77 -0.21 -0.05 0.00 0.09 0.00 0.00 40.66 41.26 2krx h LEU 33 CO 0.17 0.68 -0.03 0.11 0.09 0.00 0.00 178.44 179.46 2krx h LYS 34 N 0.94 0.06 -0.04 1.13 1.57 -0.70 0.41 116.57 119.94 2krx h LYS 34 Ca 0.24 -0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 59.01 2krx h LYS 34 Cb 0.01 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.30 2krx h LYS 34 CO -0.04 0.04 -0.01 0.78 -0.57 0.00 0.00 179.45 179.65 2krx h GLY 35 N 0.06 0.08 1.00 3.86 0.00 -1.41 -1.40 103.07 105.26 2krx h GLY 35 Ca 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 47.33 47.43 2krx h GLY 35 CO -0.28 0.06 0.38 0.83 0.00 0.00 0.00 176.54 177.53 2krx h GLU 36 N -0.27 0.78 -0.47 4.80 4.39 -1.23 -2.67 114.58 119.91 2krx h GLU 36 Ca 0.01 -0.05 -0.05 0.00 0.34 0.00 0.00 59.36 59.61 2krx h GLU 36 Cb 0.37 -0.17 -0.02 0.00 -0.10 0.00 0.00 28.75 28.83 2krx h GLU 36 CO 0.00 0.53 0.12 1.25 -1.16 0.00 0.00 179.01 179.75 2krx h LEU 37 N 0.80 0.71 -1.54 1.33 5.85 -0.16 -2.85 115.31 119.45 2krx h LEU 37 Ca 0.21 -0.23 -0.00 0.00 0.84 0.00 0.00 57.88 58.70 2krx h LEU 37 Cb -0.08 -0.19 -0.00 0.00 0.37 0.00 0.00 40.66 40.76 2krx h LEU 37 CO -0.05 0.76 -0.01 1.05 -0.34 0.00 0.00 178.44 179.86 2krx h GLU 38 N 0.64 0.00 -0.15 1.25 4.11 -1.04 -0.63 114.58 118.76 2krx h GLU 38 Ca 0.15 0.00 -0.07 0.00 0.07 0.00 0.00 59.36 59.51 2krx h GLU 38 Cb 0.32 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.56 2krx h GLU 38 CO 0.00 0.01 -0.22 0.87 0.07 0.00 0.00 179.01 179.74 2krx h LYS 39 N 0.00 0.26 -6.80 1.06 1.57 -1.23 -3.43 116.57 108.00 2krx h LYS 39 Ca -0.00 -0.08 -0.50 0.00 -1.87 0.00 0.00 60.65 58.20 2krx h LYS 39 Cb 0.49 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 32.78 2krx h LYS 39 CO 0.00 0.47 0.45 0.42 -0.57 0.00 0.00 179.45 180.22 2krx s ILE 40 N -4.54 3.59 0.25 1.86 1.09 -0.24 -4.97 121.20 118.24 2krx s ILE 40 Ca -0.05 1.60 -0.31 0.00 -1.10 0.00 0.00 60.65 60.79 2krx s ILE 40 Cb 0.15 -4.02 -0.12 0.00 -1.06 0.00 0.00 42.46 37.40 2krx s ILE 40 CO 0.75 0.38 1.57 -0.24 -0.10 0.00 0.00 174.94 177.31 2krx n SER 41 N 1.24 3.55 0.07 3.58 2.88 -1.26 -4.85 113.62 118.83 2krx n SER 41 Ca -0.01 1.12 0.08 0.00 -1.33 0.00 0.00 58.87 58.73 2krx n SER 41 Cb 0.45 -1.54 0.37 0.00 -0.75 0.00 0.00 64.21 62.75 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 2.55 0.40 1.12 0.66 3.72 -1.26 -0.75 117.46 123.90 2krx n PHE 42 Ca 0.11 0.17 0.12 0.00 -0.05 0.00 0.00 57.45 57.80 2krx n PHE 42 Cb 0.34 -0.77 0.18 0.00 -0.94 0.00 0.00 39.48 38.29 2krx n PHE 42 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 2krx n SER 43 N -1.88 1.81 -0.12 4.37 7.64 -1.26 -4.33 113.62 119.85 2krx n SER 43 Ca 0.02 -1.39 -0.19 0.00 1.01 0.00 0.00 58.87 58.31 2krx n SER 43 Cb 0.15 0.27 -0.11 0.00 -1.01 0.00 0.00 64.21 63.50 2krx n SER 43 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2krx n ASP 44 N -0.01 2.04 -4.63 6.43 9.92 0.07 -5.01 116.55 125.37 2krx n ASP 44 Ca 0.12 -0.05 -0.32 0.00 -0.53 0.00 0.00 54.79 54.00 2krx n ASP 44 Cb 0.44 -0.46 0.14 0.00 -0.64 0.00 0.00 41.12 40.60 2krx n ASP 44 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 2krx n LEU 45 N -3.40 3.12 -4.46 0.64 -0.00 -0.94 -4.84 117.00 107.11 2krx n LEU 45 Ca -0.45 0.48 -0.48 0.00 -0.00 0.00 0.00 56.01 55.56 2krx n LEU 45 Cb 0.95 -1.44 -0.03 0.00 -0.00 0.00 0.00 43.42 42.90 2krx n LEU 45 CO 0.21 -2.24 0.20 -2.65 -0.00 0.00 0.00 177.39 172.91 2krx n PRO 46 N -3.38 0.41 0.09 1.47 -0.02 -1.26 -4.66 135.00 127.65 2krx n PRO 46 Ca 0.12 0.14 0.10 0.00 -2.02 0.00 0.00 63.50 61.84 2krx n PRO 46 Cb 0.52 -1.29 0.58 0.00 -0.02 0.00 0.00 33.50 33.28 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 1.46 0.17 -0.98 2.45 5.85 -1.96 0.11 115.31 122.41 2krx h LEU 47 Ca -0.33 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.38 2krx h LEU 47 Cb 1.41 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 42.36 2krx h LEU 47 CO 0.59 0.12 0.54 -0.33 -0.34 0.00 0.00 178.44 179.02 2krx h GLU 48 N 0.20 1.25 -0.05 1.25 4.39 -2.00 -1.61 114.58 118.01 2krx h GLU 48 Ca 0.14 -0.12 -0.14 0.00 0.34 0.00 0.00 59.36 59.58 2krx h GLU 48 Cb 0.29 -0.26 -0.01 0.00 -0.10 0.00 0.00 28.75 28.67 2krx h GLU 48 CO -0.02 0.88 -0.61 -0.07 -1.16 0.00 0.00 179.01 178.02 2krx h LEU 49 N 1.26 0.18 -1.68 1.33 3.38 -1.14 -2.26 115.31 116.39 2krx h LEU 49 Ca 0.33 -0.11 -0.04 0.00 0.09 0.00 0.00 57.88 58.15 2krx h LEU 49 Cb -0.04 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.65 2krx h LEU 49 CO -0.06 0.75 -0.19 1.56 0.09 0.00 0.00 178.44 180.59 2krx h GLN 50 N 0.12 0.00 0.02 1.13 4.20 -0.61 -2.07 115.11 117.90 2krx h GLN 50 Ca -0.01 0.00 -0.22 0.00 0.06 0.00 0.00 58.65 58.48 2krx h GLN 50 Cb 1.11 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.88 2krx h GLN 50 CO 0.09 0.19 -0.96 0.87 -0.67 0.00 0.00 178.83 178.35 2krx h LYS 51 N 0.00 0.28 -6.50 1.46 1.57 -0.77 -3.42 116.57 109.20 2krx h LYS 51 Ca -0.00 -0.33 -0.56 0.00 -1.87 0.00 0.00 60.65 57.88 2krx h LYS 51 Cb 0.39 0.10 -0.05 0.00 0.08 0.00 0.00 32.23 32.75 2krx h LYS 51 CO 0.02 1.05 1.09 -0.51 -0.57 0.00 0.00 179.45 180.54 2krx s LEU 52 N -7.49 3.55 0.43 2.94 1.43 -0.78 -4.87 118.68 113.90 2krx s LEU 52 Ca -0.04 0.78 0.17 0.00 -1.03 0.00 0.00 54.13 54.01 2krx s LEU 52 Cb 0.09 -3.47 0.99 0.00 0.03 0.00 0.00 46.19 43.83 2krx s LEU 52 CO 0.85 -1.50 1.94 -2.24 0.23 0.00 0.00 176.35 175.63 2krx h ASP 53 N 10.94 0.00 -3.31 2.29 3.04 -1.82 -3.42 116.42 124.14 2krx h ASP 53 Ca -0.28 0.00 -0.59 0.00 -3.24 0.00 0.00 57.03 52.92 2krx h ASP 53 Cb 1.11 0.00 -0.10 0.00 -1.04 0.00 0.00 39.33 39.30 2krx h ASP 53 CO 1.10 0.24 -0.32 -0.44 -2.04 0.00 0.00 179.24 177.78 2krx s SER 54 N -6.77 6.43 0.12 4.15 0.01 -1.26 -5.00 113.70 111.39 2krx s SER 54 Ca -0.03 0.51 -0.17 0.00 1.31 0.00 0.00 55.95 57.56 2krx s SER 54 Cb 0.14 -2.19 -0.03 0.00 0.21 0.00 0.00 66.02 64.16 2krx s SER 54 CO 0.68 0.08 1.68 0.25 0.41 0.00 0.00 173.24 176.34 2krx h LEU 55 N 6.76 0.45 -1.86 2.44 5.85 -1.96 -2.15 115.31 124.86 2krx h LEU 55 Ca -0.41 -0.15 0.12 0.00 0.84 0.00 0.00 57.88 58.28 2krx h LEU 55 Cb 1.16 -0.12 -0.03 0.00 0.37 0.00 0.00 40.66 42.05 2krx h LEU 55 CO 0.75 0.48 0.35 1.55 -0.34 0.00 0.00 178.44 181.23 2krx h PRO 56 N 0.40 0.15 -0.32 5.25 0.13 -1.96 -1.00 132.00 134.66 2krx h PRO 56 Ca 0.11 -0.01 -0.16 0.00 -0.87 0.00 0.00 66.00 65.07 2krx h PRO 56 Cb 0.16 -0.03 -0.00 0.00 0.13 0.00 0.00 31.00 31.26 2krx h PRO 56 CO -0.01 0.10 -0.44 0.00 -0.23 0.00 0.00 178.00 177.42 2krx h ALA 57 N 1.75 0.48 0.20 -0.56 0.00 -1.84 -1.34 119.26 117.97 2krx h ALA 57 Ca 0.24 -0.47 -0.01 0.00 0.00 0.00 0.00 54.91 54.66 2krx h ALA 57 Cb 0.72 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.42 2krx h ALA 57 CO -0.03 0.63 -0.10 1.96 0.00 0.00 0.00 179.25 181.70 2krx h GLN 58 N 0.65 -0.26 -0.70 0.00 4.20 -0.64 -0.55 115.11 117.80 2krx h GLN 58 Ca 0.04 0.02 0.04 0.00 0.06 0.00 0.00 58.65 58.80 2krx h GLN 58 Cb 1.04 0.06 -0.05 0.00 0.30 0.00 0.00 27.48 28.83 2krx h GLN 58 CO 0.10 -0.16 0.43 0.00 -0.67 0.00 0.00 178.83 178.53 2krx h ALA 59 N 0.51 0.93 -0.74 3.87 0.00 -1.22 -1.66 119.26 120.95 2krx h ALA 59 Ca -0.03 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 54.82 2krx h ALA 59 Cb 0.22 -0.20 -0.03 0.00 0.00 0.00 0.00 17.79 17.78 2krx h ALA 59 CO 0.05 0.18 0.27 0.37 0.00 0.00 0.00 179.25 180.12 2krx h GLN 60 N 0.82 1.11 -0.82 0.00 -0.00 -1.09 -2.54 115.11 112.60 2krx h GLN 60 Ca 0.29 -0.21 0.09 0.00 -0.00 0.00 0.00 58.65 58.82 2krx h GLN 60 Cb 0.07 -0.18 -0.07 0.00 0.00 0.00 0.00 27.48 27.31 2krx h GLN 60 CO -0.13 0.92 0.47 1.25 0.00 0.00 0.00 178.83 181.34 2krx h HIS 61 N 1.08 0.86 0.22 3.99 2.76 -0.15 0.40 115.15 124.31 2krx h HIS 61 Ca 0.24 0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.43 2krx h HIS 61 Cb 0.24 -0.27 0.00 0.00 1.55 0.00 0.00 27.41 28.93 2krx h HIS 61 CO 0.02 0.37 -0.11 -0.07 -1.30 0.00 0.00 177.93 176.85 2krx h LEU 62 N 0.81 -0.25 -0.56 0.26 4.07 -1.10 -2.48 115.31 116.06 2krx h LEU 62 Ca 0.38 -0.01 0.07 0.00 0.08 0.00 0.00 57.88 58.40 2krx h LEU 62 Cb 0.31 0.06 -0.06 0.00 1.08 0.00 0.00 40.66 42.06 2krx h LEU 62 CO -0.23 -0.15 0.25 0.40 -1.08 0.00 0.00 178.44 177.63 2krx h ILE 63 N -0.32 0.87 -0.62 1.22 2.04 -0.90 0.42 117.51 120.22 2krx h ILE 63 Ca -0.03 -0.16 -0.03 0.00 1.00 0.00 0.00 64.86 65.64 2krx h ILE 63 Cb 0.25 0.36 -0.03 0.00 -0.74 0.00 0.00 36.82 36.66 2krx h ILE 63 CO 0.05 0.09 0.26 -0.78 0.00 0.00 0.00 178.15 177.77 2krx h ASP 64 N 0.47 0.82 0.00 1.72 1.82 -0.17 -3.40 116.42 117.68 2krx h ASP 64 Ca 0.27 -0.10 0.00 0.00 -0.39 0.00 0.00 57.03 56.81 2krx h ASP 64 Cb 0.25 -0.21 0.00 0.00 0.68 0.00 0.00 39.33 40.05 2krx h ASP 64 CO -0.23 0.72 0.00 0.35 -1.61 0.00 0.00 179.24 178.48 2krx n THR 65 N -4.33 0.00 0.00 2.25 -2.24 -0.94 -5.10 114.28 103.93 2krx n THR 65 Ca 0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.84 2krx n THR 65 Cb 0.16 -0.79 0.00 0.00 -2.10 0.00 0.00 70.33 67.60 2krx n THR 65 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 2krx n SER 66 N -1.29 0.00 -3.61 3.42 2.88 0.14 -5.05 113.62 110.11 2krx n SER 66 Ca 0.00 0.00 -0.04 0.00 -1.33 0.00 0.00 58.87 57.50 2krx n SER 66 Cb 0.00 0.00 -0.02 0.00 -0.75 0.00 0.00 64.21 63.44 2krx n SER 66 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2krx s GLU 68 N -2.18 3.62 -0.10 0.00 0.41 -1.26 -4.96 118.70 114.23 2krx s GLU 68 Ca 0.09 -0.49 0.00 0.00 -0.41 0.00 0.00 54.97 54.16 2krx s GLU 68 Cb -0.01 -3.28 0.02 0.00 -1.78 0.00 0.00 34.13 29.08 2krx s GLU 68 CO -0.04 -0.18 -0.09 -1.17 -0.49 0.00 0.00 175.26 173.28 2krx s LEU 69 N 1.58 1.34 -0.38 1.80 2.96 -1.26 -5.09 118.68 119.63 2krx s LEU 69 Ca 0.06 -0.31 -0.27 0.00 -0.22 0.00 0.00 54.13 53.39 2krx s LEU 69 Cb -0.15 -0.85 0.02 0.00 0.50 0.00 0.00 46.19 45.71 2krx s LEU 69 CO 0.03 -0.07 1.00 -1.81 -1.32 0.00 0.00 176.35 174.17 2krx s ASP 70 N 1.40 6.72 -0.09 3.68 1.01 -1.26 -3.13 116.67 125.00 2krx s ASP 70 Ca -0.01 0.64 0.09 0.00 0.71 0.00 0.00 52.55 53.99 2krx s ASP 70 Cb -0.13 -2.50 0.41 0.00 1.01 0.00 0.00 42.92 41.71 2krx s ASP 70 CO -0.05 -0.94 1.21 1.33 0.21 0.00 0.00 175.17 176.93 2krx n VAL 71 N 6.12 1.19 0.00 -1.27 0.24 -1.06 -4.96 118.33 118.60 2krx n VAL 71 Ca 0.09 -0.68 0.00 0.00 -2.04 0.00 0.00 64.34 61.71 2krx n VAL 71 Cb 0.48 -0.18 0.00 0.00 -1.47 0.00 0.00 33.84 32.67 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 0.58 0.00 2.48 7.63 0.00 -1.25 -4.84 105.19 109.80 2krx n GLY 72 Ca 0.14 -1.64 -0.07 0.00 0.00 0.00 0.00 46.02 44.45 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 0.27 -0.11 -0.49 4.61 0.00 -1.26 -1.26 120.51 122.27 2krx n ALA 73 Ca 0.00 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.56 2krx n ALA 73 Cb 0.00 -1.22 0.00 0.00 0.00 0.00 0.00 19.45 18.23 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 -1.00 0.74 3.79 0.00 0.00 -1.26 -5.04 105.19 102.42 2krx n GLY 74 Ca -0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.59 2krx n GLY 74 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2krx s LYS 75 N -0.51 4.40 -0.15 1.61 1.02 -0.39 -5.02 119.74 120.69 2krx s LYS 75 Ca 0.00 1.28 0.00 0.00 0.02 0.00 0.00 55.97 57.27 2krx s LYS 75 Cb 0.00 -2.54 0.02 0.00 -0.52 0.00 0.00 37.83 34.79 2krx s LYS 75 CO 0.00 0.11 -0.14 -0.47 -0.92 0.00 0.00 175.35 173.93 2krx s TYR 76 N -1.83 2.19 -0.17 3.18 6.14 -1.26 -2.57 117.35 123.03 2krx s TYR 76 Ca 0.55 -1.24 -0.06 0.00 0.64 0.00 0.00 57.07 56.97 2krx s TYR 76 Cb -0.16 -1.61 -0.04 0.00 0.42 0.00 0.00 41.96 40.58 2krx s TYR 76 CO 0.20 -0.67 0.03 -1.17 0.64 0.00 0.00 175.55 174.58 2krx s LEU 77 N 1.47 3.63 -0.06 6.97 2.96 -1.18 -3.94 118.68 128.53 2krx s LEU 77 Ca 0.05 0.01 0.02 0.00 -0.22 0.00 0.00 54.13 53.99 2krx s LEU 77 Cb -0.13 -1.90 0.01 0.00 0.50 0.00 0.00 46.19 44.67 2krx s LEU 77 CO -0.11 0.18 -0.11 -1.10 -1.32 0.00 0.00 176.35 173.89 2krx s GLN 78 N 0.35 1.48 -0.00 1.98 -0.21 -1.00 -4.40 119.66 117.85 2krx s GLN 78 Ca 0.01 -0.37 0.03 0.00 0.02 0.00 0.00 55.36 55.05 2krx s GLN 78 Cb -0.13 -1.26 -0.01 0.00 1.00 0.00 0.00 33.01 32.61 2krx s GLN 78 CO 0.01 0.04 -0.10 1.67 -2.12 0.00 0.00 175.29 174.79 2krx s TRP 79 N 0.59 0.86 -0.01 0.91 -2.14 -1.26 -0.15 118.94 117.75 2krx s TRP 79 Ca -0.12 -0.17 0.02 0.00 2.66 0.00 0.00 56.10 58.49 2krx s TRP 79 Cb -0.14 -0.55 -0.00 0.00 -3.10 0.00 0.00 33.47 29.67 2krx s TRP 79 CO 0.03 -0.01 -0.07 1.52 -2.66 0.00 0.00 176.95 175.75 2krx s TYR 80 N -0.26 0.66 -0.29 1.66 1.13 -0.49 -4.97 117.35 114.80 2krx s TYR 80 Ca 0.03 -0.13 -0.22 0.00 -1.41 0.00 0.00 57.07 55.34 2krx s TYR 80 Cb -0.04 -0.44 -0.01 0.00 -1.10 0.00 0.00 41.96 40.38 2krx s TYR 80 CO -0.00 -0.02 0.74 0.00 -2.51 0.00 0.00 175.55 173.75 2krx s ALA 81 N -0.12 3.57 -0.63 9.51 0.00 -1.26 -1.19 121.76 131.64 2krx s ALA 81 Ca 0.02 -0.42 -0.25 0.00 0.00 0.00 0.00 51.96 51.31 2krx s ALA 81 Cb -0.03 -3.21 0.04 0.00 0.00 0.00 0.00 23.12 19.92 2krx s ALA 81 CO -0.00 -1.05 1.09 0.14 0.00 0.00 0.00 175.76 175.93 2krx s VAL 82 N 2.79 4.12 -0.10 0.00 -7.23 -1.25 -4.98 120.40 113.76 2krx s VAL 82 Ca 0.30 0.30 -0.01 0.00 -1.81 0.00 0.00 61.98 60.76 2krx s VAL 82 Cb -0.15 -4.71 0.03 0.00 0.56 0.00 0.00 36.38 32.11 2krx s VAL 82 CO 0.11 -1.43 -0.05 0.00 -0.31 0.00 0.00 175.10 173.41 2krx s ARG 83 N 4.65 1.24 0.00 4.82 1.70 -1.26 -4.84 118.95 125.26 2krx s ARG 83 Ca 0.32 -0.15 0.00 0.00 -0.47 0.00 0.00 55.73 55.43 2krx s ARG 83 Cb -0.11 -1.38 0.00 0.00 -0.57 0.00 0.00 34.95 32.89 2krx s ARG 83 CO 0.17 -0.26 0.00 -0.11 -1.08 0.00 0.00 175.30 174.02 2krx n LEU 84 N 4.94 0.00 -4.57 -1.89 7.94 -1.26 -5.05 117.00 117.11 2krx n LEU 84 Ca -0.12 0.00 -0.37 0.00 -1.11 0.00 0.00 56.01 54.42 2krx n LEU 84 Cb 0.50 0.00 -0.03 0.00 0.53 0.00 0.00 43.42 44.42 2krx n LEU 84 CO 0.15 0.00 1.63 -0.70 -1.11 0.00 0.00 177.39 177.37 2krx s GLU 85 N 0.00 3.34 0.00 1.96 2.12 -1.26 -4.71 118.70 120.15 2krx s GLU 85 Ca 0.00 -1.30 0.26 0.00 0.36 0.00 0.00 54.97 54.29 2krx s GLU 85 Cb 0.00 -5.35 1.09 0.00 0.26 0.00 0.00 34.13 30.13 2krx s GLU 85 CO 0.00 -2.77 1.76 1.63 -0.54 0.00 0.00 175.26 175.34 2krx n LYS 86 N 8.59 1.55 -3.18 4.30 5.02 -1.26 -4.68 118.16 128.51 2krx n LYS 86 Ca 0.42 -0.80 -0.45 0.00 -2.02 0.00 0.00 58.31 55.46 2krx n LYS 86 Cb 0.48 -1.45 -0.05 0.00 -0.02 0.00 0.00 35.03 33.99 2krx n LYS 86 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 2krx s LEU 87 N -1.86 5.52 -0.38 -0.35 2.01 -1.26 -5.01 118.68 117.35 2krx s LEU 87 Ca 0.37 -1.43 -0.28 0.00 0.01 0.00 0.00 54.13 52.80 2krx s LEU 87 Cb 0.20 -2.29 -0.02 0.00 0.01 0.00 0.00 46.19 44.08 2krx s LEU 87 CO 0.31 -1.00 1.83 -0.70 1.01 0.00 0.00 176.35 177.80 2krx s GLU 88 N 2.38 3.18 0.47 1.70 2.12 -1.26 -4.98 118.70 122.30 2krx s GLU 88 Ca 0.10 1.30 -0.12 0.00 0.36 0.00 0.00 54.97 56.61 2krx s GLU 88 Cb -0.25 -4.24 -0.06 0.00 0.26 0.00 0.00 34.13 29.84 2krx s GLU 88 CO 0.06 -2.04 0.87 -3.38 -0.54 0.00 0.00 175.26 170.22 2krx s HIS 89 N 7.42 3.49 0.33 5.30 -3.43 -1.26 -5.01 115.29 122.13 2krx s HIS 89 Ca 0.78 1.19 -0.29 0.00 -0.80 0.00 0.00 55.06 55.95 2krx s HIS 89 Cb -0.21 -2.57 -0.12 0.00 -1.43 0.00 0.00 32.58 28.25 2krx s HIS 89 CO 0.31 -0.26 1.44 0.72 -2.00 0.00 0.00 174.74 174.96 2krx n HIS 90 N -1.59 2.65 0.00 0.38 -0.00 -1.26 -4.98 115.22 110.42 2krx n HIS 90 Ca 0.04 0.43 0.00 0.00 -0.00 0.00 0.00 57.72 58.19 2krx n HIS 90 Cb 0.54 -2.50 0.00 0.00 -0.00 0.00 0.00 29.99 28.03 2krx n HIS 90 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06 2krx n HIS 91 N 0.98 0.00 -3.05 4.41 8.25 -1.26 -5.06 115.22 119.49 2krx n HIS 91 Ca 0.05 0.00 -0.05 0.00 -0.26 0.00 0.00 57.72 57.47 2krx n HIS 91 Cb 0.37 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.48 2krx n HIS 91 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2krx n HIS 92 N 0.00 -1.78 -2.42 4.41 -0.00 -1.26 -4.80 115.22 109.38 2krx n HIS 92 Ca 0.00 0.77 -0.38 0.00 0.46 0.00 0.00 57.72 58.57 2krx n HIS 92 Cb 0.00 -2.23 -0.03 0.00 -0.12 0.00 0.00 29.99 27.60 2krx n HIS 92 CO 0.00 0.00 0.00 -1.58 0.46 0.00 0.00 176.34 175.22 2krx s HIS 93 N -1.35 2.24 0.00 1.57 2.46 -1.26 -5.33 115.29 113.62 2krx s HIS 93 Ca 0.06 -0.19 0.00 0.00 0.47 0.00 0.00 55.06 55.40 2krx s HIS 93 Cb -0.01 -4.51 0.00 0.00 -0.13 0.00 0.00 32.58 27.93 2krx s HIS 93 CO 0.39 -1.99 0.00 1.58 -2.47 0.00 0.00 174.74 172.25