#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 0.01 -7.39 0.03 0.13 -2.12 -3.43 132.00 119.24 2krx h PRO 2 Ca 0.00 -0.00 -0.50 0.00 -0.87 0.00 0.00 66.00 64.63 2krx h PRO 2 Cb 0.00 -0.00 0.07 0.00 0.13 0.00 0.00 31.00 31.20 2krx h PRO 2 CO 0.00 0.34 0.39 -0.51 -0.23 0.00 0.00 178.00 177.99 2krx s ASP 3 N -6.95 5.83 0.90 1.44 1.11 -1.26 -5.06 116.67 112.69 2krx s ASP 3 Ca -0.03 1.23 -0.11 0.00 0.18 0.00 0.00 52.55 53.82 2krx s ASP 3 Cb 0.15 -2.17 0.14 0.00 1.07 0.00 0.00 42.92 42.11 2krx s ASP 3 CO 0.72 -1.09 1.12 -2.16 1.18 0.00 0.00 175.17 174.94 2krx s PRO 4 N -5.24 1.15 0.00 8.23 0.04 -1.26 -4.88 135.00 133.05 2krx s PRO 4 Ca 0.56 1.32 0.00 0.00 0.04 0.00 0.00 61.00 62.92 2krx s PRO 4 Cb -0.11 -1.76 0.00 0.00 0.04 0.00 0.00 34.50 32.67 2krx s PRO 4 CO 0.52 -2.46 0.62 1.47 0.04 0.00 0.00 177.00 177.19 2krx n LEU 5 N -4.10 0.31 0.00 -3.56 -0.00 -1.26 -4.85 117.00 103.55 2krx n LEU 5 Ca 0.10 -0.16 0.00 0.00 -0.00 0.00 0.00 56.01 55.95 2krx n LEU 5 Cb 0.53 -0.16 0.00 0.00 -0.00 0.00 0.00 43.42 43.79 2krx n LEU 5 CO 0.52 0.08 0.00 0.80 -0.00 0.00 0.00 177.39 178.78 2krx n MET 6 N -0.25 0.00 0.00 1.47 0.00 -1.26 -4.26 117.12 112.82 2krx n MET 6 Ca 0.00 0.00 0.13 0.00 -0.00 0.00 0.00 57.70 57.83 2krx n MET 6 Cb 0.08 -0.06 0.42 0.00 0.00 0.00 0.00 33.22 33.66 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 0.00 0.03 -0.72 1.12 4.01 -1.26 -5.06 117.16 115.28 2krx n TYR 7 Ca 0.00 0.01 0.09 0.00 -0.16 0.00 0.00 57.90 57.84 2krx n TYR 7 Cb 0.00 -0.38 -0.03 0.00 -0.31 0.00 0.00 39.34 38.61 2krx n TYR 7 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 2krx n GLN 8 N -1.53 -1.56 -1.83 -0.72 3.00 -1.26 -4.90 117.38 108.58 2krx n GLN 8 Ca 0.06 1.16 -0.37 0.00 -0.01 0.00 0.00 57.00 57.84 2krx n GLN 8 Cb 0.34 -1.86 0.05 0.00 0.00 0.00 0.00 30.24 28.77 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.06 176.41 2krx s GLN 9 N -2.61 2.95 0.63 -1.09 1.11 -1.26 -4.91 119.66 114.49 2krx s GLN 9 Ca 0.00 2.09 -0.16 0.00 0.01 0.00 0.00 55.36 57.31 2krx s GLN 9 Cb 0.00 -2.08 -0.02 0.00 -1.01 0.00 0.00 33.01 29.90 2krx s GLN 9 CO 0.00 -1.29 1.10 0.16 0.01 0.00 0.00 175.29 175.27 2krx s ASP 10 N -1.21 5.36 0.03 5.90 -4.77 -1.26 -4.76 116.67 115.96 2krx s ASP 10 Ca 0.76 1.98 0.02 0.00 -3.30 0.00 0.00 52.55 52.01 2krx s ASP 10 Cb -0.37 -2.55 -0.04 0.00 -1.09 0.00 0.00 42.92 38.87 2krx s ASP 10 CO 0.42 -1.46 0.03 0.54 0.70 0.00 0.00 175.17 175.40 2krx s ASN 11 N -2.52 5.26 0.02 2.11 4.22 -1.26 -1.53 114.94 121.24 2krx s ASN 11 Ca 0.67 -0.02 0.06 0.00 -2.14 0.00 0.00 52.86 51.43 2krx s ASN 11 Cb -0.20 -1.38 -0.03 0.00 1.28 0.00 0.00 41.25 40.92 2krx s ASN 11 CO 0.38 0.23 -0.16 -0.36 -2.04 0.00 0.00 177.10 175.15 2krx s PHE 12 N -1.21 2.61 -0.53 1.54 0.08 0.93 -4.36 117.98 117.04 2krx s PHE 12 Ca 0.23 -0.22 -0.24 0.00 0.12 0.00 0.00 56.93 56.81 2krx s PHE 12 Cb -0.12 -1.50 0.04 0.00 -0.57 0.00 0.00 43.02 40.87 2krx s PHE 12 CO 0.15 0.25 0.93 0.08 -0.10 0.00 0.00 175.22 176.53 2krx s VAL 13 N -0.90 4.41 -0.38 -0.44 1.01 -0.85 -2.11 120.40 121.14 2krx s VAL 13 Ca 0.14 0.40 -0.04 0.00 0.00 0.00 0.00 61.98 62.48 2krx s VAL 13 Cb -0.11 -4.51 0.09 0.00 0.00 0.00 0.00 36.38 31.85 2krx s VAL 13 CO 0.05 -1.04 0.16 -0.69 0.00 0.00 0.00 175.10 173.58 2krx s VAL 14 N 3.89 3.43 -0.56 2.92 1.01 -1.26 -1.04 120.40 128.79 2krx s VAL 14 Ca 0.32 -1.72 -0.18 0.00 0.00 0.00 0.00 61.98 60.39 2krx s VAL 14 Cb -0.12 -3.19 0.09 0.00 0.00 0.00 0.00 36.38 33.16 2krx s VAL 14 CO 0.21 -0.49 0.65 -0.76 0.00 0.00 0.00 175.10 174.71 2krx s LEU 15 N 1.24 5.36 0.44 3.92 1.43 -1.05 -4.62 118.68 125.40 2krx s LEU 15 Ca 0.04 -1.33 -0.14 0.00 -1.03 0.00 0.00 54.13 51.67 2krx s LEU 15 Cb -0.22 -2.32 -0.07 0.00 0.03 0.00 0.00 46.19 43.60 2krx s LEU 15 CO -0.02 -1.01 0.85 -0.70 0.23 0.00 0.00 176.35 175.71 2krx s GLU 16 N 2.52 3.89 -0.08 1.70 2.12 -1.26 -4.11 118.70 123.46 2krx s GLU 16 Ca 0.11 0.70 -0.21 0.00 0.36 0.00 0.00 54.97 55.93 2krx s GLU 16 Cb -0.23 -2.29 -0.17 0.00 0.26 0.00 0.00 34.13 31.69 2krx s GLU 16 CO 0.07 -0.10 0.77 1.15 -0.54 0.00 0.00 175.26 176.62 2krx h THR 17 N 1.16 1.09 0.00 -1.70 2.02 -1.90 -3.36 112.91 110.22 2krx h THR 17 Ca -0.47 -1.48 0.00 0.00 0.77 0.00 0.00 66.41 65.22 2krx h THR 17 Cb 1.18 1.92 0.00 0.00 -1.74 0.00 0.00 68.15 69.52 2krx h THR 17 CO 0.63 0.32 0.00 -3.20 0.37 0.00 0.00 175.52 173.64 2krx n ASN 18 N -4.80 0.00 -3.89 4.18 4.05 -1.26 -4.74 115.26 108.79 2krx n ASN 18 Ca -0.07 0.28 -0.30 0.00 0.45 0.00 0.00 54.58 54.93 2krx n ASN 18 Cb 0.29 -0.09 -0.15 0.00 1.23 0.00 0.00 39.78 41.07 2krx n ASN 18 CO 0.00 0.00 0.00 -1.58 -3.05 0.00 0.00 177.26 172.63 2krx s GLN 19 N -0.64 1.17 0.03 1.20 2.00 -1.26 -5.10 119.66 117.06 2krx s GLN 19 Ca 0.00 -1.48 -0.30 0.00 -2.00 0.00 0.00 55.36 51.58 2krx s GLN 19 Cb 0.00 -2.65 -0.05 0.00 0.80 0.00 0.00 33.01 31.10 2krx s GLN 19 CO 0.00 -0.94 1.26 -2.14 -0.50 0.00 0.00 175.29 172.97 2krx s PRO 20 N 1.23 4.37 0.65 1.67 0.02 -1.26 -4.86 135.00 136.83 2krx s PRO 20 Ca 0.09 1.82 -0.03 0.00 0.02 0.00 0.00 61.00 62.90 2krx s PRO 20 Cb -0.18 -3.43 0.06 0.00 0.02 0.00 0.00 34.50 30.97 2krx s PRO 20 CO -0.15 -0.39 0.93 -1.21 -0.33 0.00 0.00 177.00 175.85 2krx s GLU 21 N 1.61 2.25 0.54 5.54 2.02 -1.26 -4.95 118.70 124.45 2krx s GLU 21 Ca 0.60 -0.53 -0.20 0.00 0.02 0.00 0.00 54.97 54.86 2krx s GLU 21 Cb -0.29 -2.30 -0.05 0.00 0.10 0.00 0.00 34.13 31.58 2krx s GLU 21 CO 0.27 -1.09 1.16 -0.65 0.02 0.00 0.00 175.26 174.97 2krx s GLN 22 N -5.07 3.31 0.27 1.61 1.11 -1.26 -4.86 119.66 114.76 2krx s GLN 22 Ca 0.60 1.70 -0.30 0.00 0.01 0.00 0.00 55.36 57.37 2krx s GLN 22 Cb -0.10 -2.04 -0.14 0.00 -1.01 0.00 0.00 33.01 29.72 2krx s GLN 22 CO 0.42 -0.90 1.19 1.97 0.01 0.00 0.00 175.29 177.98 2krx n PHE 23 N -1.26 1.68 -4.21 0.91 -1.74 -1.26 -4.89 117.46 106.69 2krx n PHE 23 Ca 0.12 0.61 -0.12 0.00 -0.56 0.00 0.00 57.45 57.49 2krx n PHE 23 Cb 0.50 -2.34 -0.10 0.00 1.52 0.00 0.00 39.48 39.06 2krx n PHE 23 CO 0.00 0.00 0.00 -0.48 -0.56 0.00 0.00 176.76 175.72 2krx s LEU 24 N 0.13 2.02 0.85 5.98 2.34 -0.90 -4.88 118.68 124.22 2krx s LEU 24 Ca 0.63 -1.18 -0.12 0.00 0.06 0.00 0.00 54.13 53.52 2krx s LEU 24 Cb -0.69 0.06 0.10 0.00 -0.56 0.00 0.00 46.19 45.10 2krx s LEU 24 CO 0.56 -0.62 1.15 0.42 -1.06 0.00 0.00 176.35 176.81 2krx s THR 25 N -3.78 2.11 0.23 5.48 -4.23 -1.26 -0.05 115.64 114.14 2krx s THR 25 Ca 0.24 0.03 -0.07 0.00 -1.18 0.00 0.00 61.69 60.71 2krx s THR 25 Cb 0.07 -2.90 0.21 0.00 1.34 0.00 0.00 72.50 71.22 2krx s THR 25 CO 0.03 -0.04 1.68 0.74 -0.54 0.00 0.00 174.62 176.49 2krx h THR 26 N -1.26 0.52 -0.37 3.99 2.02 -1.57 0.33 112.91 116.57 2krx h THR 26 Ca -0.48 -0.07 -0.07 0.00 0.77 0.00 0.00 66.41 66.55 2krx h THR 26 Cb 1.33 0.28 -0.01 0.00 -1.74 0.00 0.00 68.15 68.01 2krx h THR 26 CO 0.64 0.04 -0.06 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.22 1.27 -0.68 3.11 1.08 -1.93 0.75 117.51 121.33 2krx h ILE 27 Ca 0.37 -1.11 -0.04 0.00 -0.39 0.00 0.00 64.86 63.69 2krx h ILE 27 Cb 0.62 1.25 -0.03 0.00 -3.07 0.00 0.00 36.82 35.59 2krx h ILE 27 CO -0.50 0.37 0.27 -0.33 -0.69 0.00 0.00 178.15 177.27 2krx h GLU 28 N 0.49 1.02 -0.79 2.37 4.39 -1.73 -2.04 114.58 118.29 2krx h GLU 28 Ca 0.10 -0.18 -0.01 0.00 0.34 0.00 0.00 59.36 59.61 2krx h GLU 28 Cb 0.56 -0.17 -0.04 0.00 -0.10 0.00 0.00 28.75 29.01 2krx h GLU 28 CO 0.03 0.85 0.47 1.25 -1.16 0.00 0.00 179.01 180.45 2krx h LEU 29 N 0.97 0.95 -0.16 1.33 5.85 -0.07 -1.71 115.31 122.47 2krx h LEU 29 Ca 0.23 -0.07 0.05 0.00 0.84 0.00 0.00 57.88 58.93 2krx h LEU 29 Cb 0.21 -0.24 -0.05 0.00 0.37 0.00 0.00 40.66 40.94 2krx h LEU 29 CO -0.02 0.74 -0.17 -0.07 -0.34 0.00 0.00 178.44 178.58 2krx h LEU 30 N 1.08 -0.53 -1.00 2.25 3.38 -0.38 0.45 115.31 120.56 2krx h LEU 30 Ca 0.28 0.10 0.05 0.00 0.09 0.00 0.00 57.88 58.40 2krx h LEU 30 Cb -0.03 0.26 -0.06 0.00 0.09 0.00 0.00 40.66 40.91 2krx h LEU 30 CO -0.05 -0.21 0.65 -0.33 0.09 0.00 0.00 178.44 178.58 2krx h GLU 31 N -0.20 1.19 0.14 1.13 4.39 -0.94 0.15 114.58 120.45 2krx h GLU 31 Ca 0.11 -0.07 -0.01 0.00 0.34 0.00 0.00 59.36 59.73 2krx h GLU 31 Cb 0.36 -0.27 0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2krx h GLU 31 CO -0.28 0.79 -0.07 -0.22 -1.16 0.00 0.00 179.01 178.07 2krx h LYS 32 N 1.22 -0.18 -0.50 2.33 3.64 -0.81 -3.09 116.57 119.17 2krx h LYS 32 Ca 0.41 0.01 0.06 0.00 -1.27 0.00 0.00 60.65 59.87 2krx h LYS 32 Cb 0.07 0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 31.88 2krx h LYS 32 CO -0.15 0.21 0.20 -0.07 -2.27 0.00 0.00 179.45 177.38 2krx h LEU 33 N -0.64 0.24 -0.89 5.20 3.38 0.33 -1.17 115.31 121.76 2krx h LEU 33 Ca -0.02 0.05 0.05 0.00 0.09 0.00 0.00 57.88 58.05 2krx h LEU 33 Cb 0.48 0.02 -0.06 0.00 0.09 0.00 0.00 40.66 41.20 2krx h LEU 33 CO 0.03 0.17 0.56 0.11 0.09 0.00 0.00 178.44 179.40 2krx h LYS 34 N 0.40 1.03 -0.14 1.13 1.57 -0.79 0.18 116.57 119.95 2krx h LYS 34 Ca 0.24 -0.06 -0.05 0.00 -1.87 0.00 0.00 60.65 58.91 2krx h LYS 34 Cb 0.22 -0.23 -0.00 0.00 0.08 0.00 0.00 32.23 32.30 2krx h LYS 34 CO -0.22 0.68 -0.10 0.78 -0.57 0.00 0.00 179.45 180.03 2krx h GLY 35 N 1.06 0.34 2.00 3.86 0.00 -1.29 -0.05 103.07 108.99 2krx h GLY 35 Ca 0.37 -0.32 0.00 0.00 0.00 0.00 0.00 47.33 47.38 2krx h GLY 35 CO -0.14 0.29 0.00 0.83 0.00 0.00 0.00 176.54 177.52 2krx h GLU 36 N -0.05 0.00 0.15 4.80 4.39 -0.91 -2.55 114.58 120.41 2krx h GLU 36 Ca 0.03 0.00 -0.29 0.00 0.34 0.00 0.00 59.36 59.44 2krx h GLU 36 Cb 0.59 0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.25 2krx h GLU 36 CO 0.03 0.00 -1.41 1.25 -1.16 0.00 0.00 179.01 177.72 2krx h LEU 37 N 0.00 0.48 -1.36 1.33 5.85 -0.44 -3.36 115.31 117.82 2krx h LEU 37 Ca 0.00 -0.89 -0.01 0.00 0.84 0.00 0.00 57.88 57.82 2krx h LEU 37 Cb 0.44 -0.16 -0.00 0.00 0.37 0.00 0.00 40.66 41.31 2krx h LEU 37 CO 0.00 1.63 -0.04 1.05 -0.34 0.00 0.00 178.44 180.74 2krx h GLU 38 N -0.19 0.00 0.00 1.25 -0.00 -0.74 -0.45 114.58 114.45 2krx h GLU 38 Ca -0.29 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.07 2krx h GLU 38 Cb 1.85 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.60 2krx h GLU 38 CO 0.11 0.04 0.00 0.36 -0.00 0.00 0.00 179.01 179.53 2krx n LYS 39 N -3.16 0.16 -3.61 1.06 2.85 -0.98 -4.74 118.16 109.74 2krx n LYS 39 Ca 0.01 0.05 -0.36 0.00 -1.05 0.00 0.00 58.31 56.96 2krx n LYS 39 Cb 0.33 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 33.16 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 -2.82 5.14 0.24 0.58 1.01 -0.18 -5.06 121.20 120.13 2krx s ILE 40 Ca 0.18 0.52 -0.30 0.00 0.00 0.00 0.00 60.65 61.05 2krx s ILE 40 Cb 0.17 -3.63 -0.10 0.00 0.01 0.00 0.00 42.46 38.91 2krx s ILE 40 CO 0.44 0.43 1.37 -0.55 0.00 0.00 0.00 174.94 176.63 2krx s SER 41 N -1.45 6.76 0.04 3.58 0.15 -1.26 -4.88 113.70 116.63 2krx s SER 41 Ca 0.27 2.58 0.13 0.00 0.70 0.00 0.00 55.95 59.63 2krx s SER 41 Cb -0.15 -2.62 0.55 0.00 -1.71 0.00 0.00 66.02 62.09 2krx s SER 41 CO 0.15 -0.61 1.40 0.49 1.20 0.00 0.00 173.24 175.87 2krx n PHE 42 N 2.20 0.11 0.64 3.44 3.01 -1.26 -0.85 117.46 124.75 2krx n PHE 42 Ca 0.05 0.05 0.13 0.00 1.01 0.00 0.00 57.45 58.69 2krx n PHE 42 Cb 0.41 -0.57 0.33 0.00 -0.01 0.00 0.00 39.48 39.64 2krx n PHE 42 CO 0.00 0.00 0.00 -1.13 1.01 0.00 0.00 176.76 176.64 2krx n SER 43 N -1.60 0.71 -0.06 4.37 3.41 -1.26 -4.29 113.62 114.90 2krx n SER 43 Ca 0.03 0.38 -0.08 0.00 -0.26 0.00 0.00 58.87 58.94 2krx n SER 43 Cb 0.14 -0.40 -0.06 0.00 -0.26 0.00 0.00 64.21 63.63 2krx n SER 43 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 2krx n ASP 44 N -2.13 2.96 -4.73 4.04 9.92 -0.03 -5.01 116.55 121.56 2krx n ASP 44 Ca 0.05 -0.05 -0.35 0.00 -0.53 0.00 0.00 54.79 53.91 2krx n ASP 44 Cb 0.42 0.01 0.08 0.00 -0.64 0.00 0.00 41.12 41.00 2krx n ASP 44 CO 0.00 0.00 0.00 -1.48 0.13 0.00 0.00 177.20 175.85 2krx s LEU 45 N -5.50 3.38 0.40 0.64 0.05 -0.80 -4.91 118.68 111.93 2krx s LEU 45 Ca -0.14 2.36 -0.23 0.00 0.05 0.00 0.00 54.13 56.17 2krx s LEU 45 Cb 0.04 -4.59 -0.13 0.00 -2.05 0.00 0.00 46.19 39.46 2krx s LEU 45 CO 0.31 -2.14 0.49 -2.65 -0.55 0.00 0.00 176.35 171.82 2krx n PRO 46 N -2.52 0.48 0.22 1.48 -0.02 -1.26 -4.76 135.00 128.62 2krx n PRO 46 Ca 0.13 0.17 0.07 0.00 -2.02 0.00 0.00 63.50 61.86 2krx n PRO 46 Cb 0.50 -1.41 0.60 0.00 -0.02 0.00 0.00 33.50 33.18 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 0.79 0.06 -0.82 2.45 5.85 -1.95 -0.03 115.31 121.67 2krx h LEU 47 Ca -0.39 -0.00 0.15 0.00 0.84 0.00 0.00 57.88 58.48 2krx h LEU 47 Cb 1.41 -0.02 -0.09 0.00 0.37 0.00 0.00 40.66 42.33 2krx h LEU 47 CO 0.52 0.06 0.40 -0.33 -0.34 0.00 0.00 178.44 178.75 2krx h GLU 48 N 0.07 0.56 0.00 1.25 4.39 -2.00 0.09 114.58 118.94 2krx h GLU 48 Ca 0.02 -0.03 0.00 0.00 0.34 0.00 0.00 59.36 59.69 2krx h GLU 48 Cb 0.01 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 28.54 2krx h GLU 48 CO -0.00 0.37 0.00 -0.07 -1.16 0.00 0.00 179.01 178.15 2krx h LEU 49 N 0.58 0.00 0.00 1.33 3.38 -1.33 -2.19 115.31 117.08 2krx h LEU 49 Ca 0.45 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.42 2krx h LEU 49 Cb 0.65 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.40 2krx h LEU 49 CO -0.37 0.00 -0.18 1.56 0.09 0.00 0.00 178.44 179.54 2krx h GLN 50 N 0.00 0.00 0.10 1.13 4.20 -0.75 -3.24 115.11 116.56 2krx h GLN 50 Ca 0.00 0.00 -0.29 0.00 0.06 0.00 0.00 58.65 58.42 2krx h GLN 50 Cb 0.80 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.57 2krx h GLN 50 CO 0.00 0.00 -1.41 0.87 -0.67 0.00 0.00 178.83 177.62 2krx h LYS 51 N 0.00 0.20 -6.27 1.46 1.57 -0.58 -3.45 116.57 109.50 2krx h LYS 51 Ca 0.00 -0.35 -0.55 0.00 -1.87 0.00 0.00 60.65 57.88 2krx h LYS 51 Cb 0.95 0.13 -0.04 0.00 0.08 0.00 0.00 32.23 33.35 2krx h LYS 51 CO 0.00 1.08 0.14 -0.51 -0.57 0.00 0.00 179.45 179.59 2krx s LEU 52 N -6.92 4.45 -0.07 2.94 1.43 -1.02 -4.97 118.68 114.52 2krx s LEU 52 Ca -0.06 1.41 0.12 0.00 -1.03 0.00 0.00 54.13 54.57 2krx s LEU 52 Cb 0.07 -3.19 -0.23 0.00 0.03 0.00 0.00 46.19 42.86 2krx s LEU 52 CO 0.85 0.03 0.54 -0.90 0.23 0.00 0.00 176.35 177.10 2krx n ASP 53 N 2.79 0.85 -4.81 2.29 5.75 -1.26 -4.87 116.55 117.29 2krx n ASP 53 Ca -0.03 0.33 -0.38 0.00 -0.01 0.00 0.00 54.79 54.70 2krx n ASP 53 Cb 0.50 0.03 -0.06 0.00 -1.03 0.00 0.00 41.12 40.56 2krx n ASP 53 CO 0.00 0.00 0.00 -0.44 -0.11 0.00 0.00 177.20 176.65 2krx s SER 54 N -6.08 6.85 0.09 -1.12 0.01 -1.26 -5.00 113.70 107.19 2krx s SER 54 Ca -0.07 1.01 -0.21 0.00 1.31 0.00 0.00 55.95 58.00 2krx s SER 54 Cb 0.08 -2.28 -0.10 0.00 0.21 0.00 0.00 66.02 63.92 2krx s SER 54 CO 0.82 0.26 1.65 0.25 0.41 0.00 0.00 173.24 176.62 2krx h LEU 55 N 5.01 0.22 -1.20 2.44 5.85 -1.98 -1.74 115.31 123.91 2krx h LEU 55 Ca -0.49 -0.14 0.11 0.00 0.84 0.00 0.00 57.88 58.20 2krx h LEU 55 Cb 1.21 -0.06 -0.07 0.00 0.37 0.00 0.00 40.66 42.12 2krx h LEU 55 CO 0.64 0.29 0.58 1.55 -0.34 0.00 0.00 178.44 181.17 2krx h PRO 56 N 0.13 0.82 -0.29 5.25 0.13 -1.94 -1.02 132.00 135.07 2krx h PRO 56 Ca 0.06 -0.05 -0.03 0.00 -0.87 0.00 0.00 66.00 65.10 2krx h PRO 56 Cb 0.14 -0.19 -0.01 0.00 0.13 0.00 0.00 31.00 31.07 2krx h PRO 56 CO -0.01 0.54 0.06 0.00 -0.23 0.00 0.00 178.00 178.37 2krx h ALA 57 N 1.57 0.39 0.09 -0.56 0.00 -1.87 -0.44 119.26 118.43 2krx h ALA 57 Ca 0.43 -0.18 -0.00 0.00 0.00 0.00 0.00 54.91 55.16 2krx h ALA 57 Cb 0.50 -0.11 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 2krx h ALA 57 CO -0.20 0.07 -0.07 1.96 0.00 0.00 0.00 179.25 181.01 2krx h GLN 58 N 0.31 -0.16 -0.84 0.00 4.20 -0.69 -0.73 115.11 117.20 2krx h GLN 58 Ca 0.09 0.01 -0.02 0.00 0.06 0.00 0.00 58.65 58.79 2krx h GLN 58 Cb 0.32 0.04 -0.04 0.00 0.30 0.00 0.00 27.48 28.09 2krx h GLN 58 CO 0.00 -0.10 0.44 0.00 -0.67 0.00 0.00 178.83 178.50 2krx h ALA 59 N 0.74 1.08 -0.39 3.87 0.00 -1.14 -2.15 119.26 121.28 2krx h ALA 59 Ca -0.00 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 2krx h ALA 59 Cb 0.15 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2krx h ALA 59 CO -0.00 0.61 -0.14 0.37 0.00 0.00 0.00 179.25 180.09 2krx h GLN 60 N 1.18 0.71 0.00 0.00 5.75 -0.90 -2.22 115.11 119.63 2krx h GLN 60 Ca 0.29 -0.24 -0.04 0.00 -0.15 0.00 0.00 58.65 58.52 2krx h GLN 60 Cb 0.06 -0.06 -0.01 0.00 1.07 0.00 0.00 27.48 28.55 2krx h GLN 60 CO -0.04 0.81 -0.18 1.25 -2.65 0.00 0.00 178.83 178.02 2krx h HIS 61 N 0.64 0.00 0.14 3.99 2.76 -0.52 0.21 115.15 122.37 2krx h HIS 61 Ca 0.11 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.27 2krx h HIS 61 Cb 0.60 0.00 0.00 0.00 1.55 0.00 0.00 27.41 29.56 2krx h HIS 61 CO 0.03 0.18 -0.07 -0.07 -1.30 0.00 0.00 177.93 176.71 2krx h LEU 62 N 0.00 -0.16 -1.38 0.26 3.38 -0.87 -1.01 115.31 115.53 2krx h LEU 62 Ca -0.00 -0.19 0.01 0.00 0.09 0.00 0.00 57.88 57.79 2krx h LEU 62 Cb 0.39 0.04 -0.03 0.00 0.09 0.00 0.00 40.66 41.15 2krx h LEU 62 CO 0.02 0.10 0.41 0.40 0.09 0.00 0.00 178.44 179.46 2krx h ILE 63 N -0.42 1.16 0.08 1.22 2.04 -0.66 -1.47 117.51 119.46 2krx h ILE 63 Ca -0.02 -0.30 -0.31 0.00 1.00 0.00 0.00 64.86 65.23 2krx h ILE 63 Cb 0.33 0.24 -0.02 0.00 -0.74 0.00 0.00 36.82 36.63 2krx h ILE 63 CO 0.03 0.16 -1.64 -2.24 0.00 0.00 0.00 178.15 174.46 2krx h ASP 64 N 0.85 0.27 0.00 1.72 3.04 -0.65 -3.44 116.42 118.21 2krx h ASP 64 Ca 0.23 -0.44 0.00 0.00 -3.24 0.00 0.00 57.03 53.58 2krx h ASP 64 Cb -0.10 -0.09 0.00 0.00 -1.04 0.00 0.00 39.33 38.11 2krx h ASP 64 CO -0.05 1.38 -0.55 0.35 -2.04 0.00 0.00 179.24 178.33 2krx n THR 65 N -3.34 0.00 -4.22 1.15 -2.24 -0.41 -5.08 114.28 100.14 2krx n THR 65 Ca -0.19 0.00 -0.26 0.00 -2.27 0.00 0.00 64.05 61.33 2krx n THR 65 Cb 1.04 -0.36 -0.17 0.00 -2.10 0.00 0.00 70.33 68.74 2krx n THR 65 CO 0.00 0.00 0.00 -0.44 -0.57 0.00 0.00 175.07 174.06 2krx s SER 66 N -3.09 2.02 -0.36 3.42 0.01 -0.56 -5.02 113.70 110.12 2krx s SER 66 Ca 0.00 -0.31 0.01 0.00 1.31 0.00 0.00 55.95 56.96 2krx s SER 66 Cb 0.00 -0.86 0.10 0.00 0.21 0.00 0.00 66.02 65.47 2krx s SER 66 CO 0.00 -0.04 0.09 0.00 0.41 0.00 0.00 173.24 173.69 2krx s GLU 68 N 1.03 0.20 -0.28 0.00 -6.30 -1.26 -5.08 118.70 107.01 2krx s GLU 68 Ca 0.07 0.48 -0.03 0.00 -2.50 0.00 0.00 54.97 53.00 2krx s GLU 68 Cb -0.20 0.29 0.16 0.00 0.00 0.00 0.00 34.13 34.38 2krx s GLU 68 CO -0.06 -0.09 0.55 -1.17 0.02 0.00 0.00 175.26 174.50 2krx s LEU 69 N 2.42 -1.15 -0.31 2.70 2.96 -1.26 -5.04 118.68 119.00 2krx s LEU 69 Ca -0.01 0.82 -0.14 0.00 -0.22 0.00 0.00 54.13 54.58 2krx s LEU 69 Cb -0.05 1.90 -0.03 0.00 0.50 0.00 0.00 46.19 48.51 2krx s LEU 69 CO -0.16 -0.26 0.32 -0.62 -1.32 0.00 0.00 176.35 174.30 2krx s ASP 70 N 2.78 6.16 0.00 3.68 -1.08 -1.26 -0.43 116.67 126.52 2krx s ASP 70 Ca 0.15 -0.04 0.19 0.00 -0.52 0.00 0.00 52.55 52.33 2krx s ASP 70 Cb -0.15 -2.18 0.85 0.00 -1.46 0.00 0.00 42.92 39.99 2krx s ASP 70 CO -0.19 -0.22 1.59 1.33 0.52 0.00 0.00 175.17 178.20 2krx n VAL 71 N 5.15 0.14 0.00 1.11 0.24 0.24 -4.85 118.33 120.36 2krx n VAL 71 Ca -0.10 -0.22 0.00 0.00 -2.04 0.00 0.00 64.34 61.98 2krx n VAL 71 Cb 0.50 0.13 0.00 0.00 -1.47 0.00 0.00 33.84 33.00 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 1.00 3.15 3.16 7.63 0.00 -1.24 -4.97 105.19 113.92 2krx n GLY 72 Ca 0.15 -0.47 -0.04 0.00 0.00 0.00 0.00 46.02 45.65 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 0.00 -2.57 -1.28 4.61 0.00 -1.26 -3.35 120.51 116.65 2krx n ALA 73 Ca 0.00 0.04 -0.10 0.00 0.00 0.00 0.00 53.44 53.38 2krx n ALA 73 Cb 0.00 -1.53 -0.04 0.00 0.00 0.00 0.00 19.45 17.88 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 -1.65 1.11 3.25 0.00 0.00 -1.26 -4.98 105.19 101.67 2krx n GLY 74 Ca -0.04 -0.49 -0.34 0.00 0.00 0.00 0.00 46.02 45.15 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 -2.72 3.25 0.10 1.61 1.02 -1.21 -5.05 119.74 116.75 2krx s LYS 75 Ca 0.00 -0.69 0.05 0.00 0.02 0.00 0.00 55.97 55.34 2krx s LYS 75 Cb 0.00 -2.85 -0.04 0.00 -0.52 0.00 0.00 37.83 34.42 2krx s LYS 75 CO 0.00 -0.18 0.04 0.71 -0.92 0.00 0.00 175.35 175.00 2krx s TYR 76 N 1.36 3.06 -0.25 3.18 1.51 -1.26 0.82 117.35 125.77 2krx s TYR 76 Ca 0.05 -0.00 0.02 0.00 -1.01 0.00 0.00 57.07 56.12 2krx s TYR 76 Cb -0.14 -1.54 0.05 0.00 -0.11 0.00 0.00 41.96 40.22 2krx s TYR 76 CO -0.06 0.50 -0.12 -1.17 -1.11 0.00 0.00 175.55 173.60 2krx s LEU 77 N -2.49 3.22 -0.06 -1.29 2.96 0.43 -2.94 118.68 118.51 2krx s LEU 77 Ca 0.28 -1.23 0.04 0.00 -0.22 0.00 0.00 54.13 53.00 2krx s LEU 77 Cb -0.11 -1.55 0.00 0.00 0.50 0.00 0.00 46.19 45.02 2krx s LEU 77 CO 0.20 -0.16 -0.18 -1.10 -1.32 0.00 0.00 176.35 173.80 2krx s GLN 78 N 1.16 2.05 -0.17 1.98 -1.52 -1.26 -4.15 119.66 117.74 2krx s GLN 78 Ca -0.06 -0.63 0.01 0.00 -1.95 0.00 0.00 55.36 52.73 2krx s GLN 78 Cb -0.19 -1.69 0.01 0.00 -0.22 0.00 0.00 33.01 30.92 2krx s GLN 78 CO -0.06 0.18 -0.19 1.67 -0.25 0.00 0.00 175.29 176.65 2krx s TRP 79 N 0.24 2.76 -0.25 0.91 -2.14 -1.26 -2.52 118.94 116.68 2krx s TRP 79 Ca -0.09 -1.42 -0.13 0.00 2.66 0.00 0.00 56.10 57.12 2krx s TRP 79 Cb -0.14 -1.90 -0.04 0.00 -3.10 0.00 0.00 33.47 28.29 2krx s TRP 79 CO 0.04 -0.69 0.28 0.71 -2.66 0.00 0.00 176.95 174.63 2krx s TYR 80 N 1.11 3.28 -0.37 1.66 2.02 -0.20 -4.91 117.35 119.93 2krx s TYR 80 Ca 0.00 0.33 -0.29 0.00 -0.37 0.00 0.00 57.07 56.75 2krx s TYR 80 Cb -0.14 -2.44 0.01 0.00 -0.40 0.00 0.00 41.96 38.98 2krx s TYR 80 CO -0.07 -0.10 1.39 0.00 -1.57 0.00 0.00 175.55 175.20 2krx s ALA 81 N 1.60 3.14 -0.12 3.71 0.00 -1.26 -2.00 121.76 126.83 2krx s ALA 81 Ca 0.12 -0.05 0.03 0.00 0.00 0.00 0.00 51.96 52.05 2krx s ALA 81 Cb -0.15 -3.89 0.01 0.00 0.00 0.00 0.00 23.12 19.09 2krx s ALA 81 CO 0.08 -2.20 -0.20 0.14 0.00 0.00 0.00 175.76 173.58 2krx s VAL 82 N 5.14 1.83 -0.25 0.00 -7.23 -1.26 -5.03 120.40 113.60 2krx s VAL 82 Ca 0.60 -0.85 -0.07 0.00 -1.81 0.00 0.00 61.98 59.85 2krx s VAL 82 Cb -0.15 -1.62 -0.03 0.00 0.56 0.00 0.00 36.38 35.14 2krx s VAL 82 CO 0.30 0.51 0.08 -0.13 -0.31 0.00 0.00 175.10 175.54 2krx s ARG 83 N 0.75 3.69 -0.32 4.82 1.81 -1.26 -4.81 118.95 123.62 2krx s ARG 83 Ca -0.10 -0.46 0.03 0.00 -1.72 0.00 0.00 55.73 53.48 2krx s ARG 83 Cb -0.16 -3.33 0.10 0.00 -0.45 0.00 0.00 34.95 31.10 2krx s ARG 83 CO 0.01 -0.16 0.05 -1.17 -0.68 0.00 0.00 175.30 173.35 2krx s LEU 84 N 1.54 4.07 -0.01 2.53 2.96 -1.26 -5.07 118.68 123.44 2krx s LEU 84 Ca 0.06 -1.96 -0.28 0.00 -0.22 0.00 0.00 54.13 51.73 2krx s LEU 84 Cb -0.15 -1.45 0.09 0.00 0.50 0.00 0.00 46.19 45.18 2krx s LEU 84 CO 0.04 -0.37 0.78 -1.83 -1.32 0.00 0.00 176.35 173.65 2krx s GLU 85 N 1.08 0.95 0.16 1.98 -1.05 -1.26 -5.09 118.70 115.48 2krx s GLU 85 Ca 0.09 -0.09 0.00 0.00 -0.15 0.00 0.00 54.97 54.82 2krx s GLU 85 Cb -0.19 0.44 0.00 0.00 -0.44 0.00 0.00 34.13 33.95 2krx s GLU 85 CO -0.11 -0.36 0.00 1.17 0.95 0.00 0.00 175.26 176.90 2krx n LYS 86 N 0.26 0.00 -5.09 -4.83 4.81 -1.26 -5.12 118.16 106.92 2krx n LYS 86 Ca -0.14 0.00 -0.32 0.00 -0.87 0.00 0.00 58.31 56.98 2krx n LYS 86 Cb 0.60 0.00 -0.15 0.00 0.02 0.00 0.00 35.03 35.50 2krx n LYS 86 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2krx s LEU 87 N -5.66 2.36 -0.56 3.14 1.02 -1.26 -5.05 118.68 112.66 2krx s LEU 87 Ca 0.00 -0.38 0.05 0.00 0.02 0.00 0.00 54.13 53.82 2krx s LEU 87 Cb 0.00 -1.46 0.18 0.00 0.02 0.00 0.00 46.19 44.93 2krx s LEU 87 CO 0.00 0.28 0.44 1.21 0.02 0.00 0.00 176.35 178.30 2krx n GLU 88 N 2.73 1.09 -1.19 1.70 0.00 -1.26 -4.87 120.64 118.84 2krx n GLU 88 Ca -0.17 -3.87 0.02 0.00 0.00 0.00 0.00 57.16 53.14 2krx n GLU 88 Cb 0.52 -1.98 0.01 0.00 0.00 0.00 0.00 31.44 29.99 2krx n GLU 88 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.13 178.71 2krx n HIS 89 N 2.28 0.00 -2.60 4.31 -0.00 -1.26 -4.82 115.22 113.13 2krx n HIS 89 Ca 0.25 -0.37 0.00 0.00 0.46 0.00 0.00 57.72 58.06 2krx n HIS 89 Cb 0.42 -0.06 0.04 0.00 -0.12 0.00 0.00 29.99 30.27 2krx n HIS 89 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2krx n HIS 90 N 0.32 0.22 -2.30 1.57 -0.00 -1.26 -5.08 115.22 108.70 2krx n HIS 90 Ca 0.01 -1.33 -0.43 0.00 -0.00 0.00 0.00 57.72 55.97 2krx n HIS 90 Cb 0.99 0.13 -0.02 0.00 -0.00 0.00 0.00 29.99 31.09 2krx n HIS 90 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2krx s HIS 91 N -1.52 2.39 -0.59 1.57 -3.43 -1.26 -4.87 115.29 107.58 2krx s HIS 91 Ca 0.24 0.71 -0.00 0.00 -0.80 0.00 0.00 55.06 55.21 2krx s HIS 91 Cb 0.32 -4.08 0.50 0.00 -1.43 0.00 0.00 32.58 27.89 2krx s HIS 91 CO -0.09 -2.17 1.96 -2.39 -2.00 0.00 0.00 174.74 170.05 2krx n HIS 92 N 8.43 3.13 -2.03 0.38 1.44 -1.26 -4.95 115.22 120.36 2krx n HIS 92 Ca 0.17 -2.70 -0.02 0.00 -2.01 0.00 0.00 57.72 53.16 2krx n HIS 92 Cb 0.47 -1.27 -0.01 0.00 0.12 0.00 0.00 29.99 29.29 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 -0.97 -3.13 -0.25 -1.40 -0.00 -1.26 -5.34 115.22 102.88 2krx n HIS 93 Ca 0.61 1.84 0.00 0.00 0.46 0.00 0.00 57.72 60.63 2krx n HIS 93 Cb 0.91 -3.18 0.00 0.00 -0.12 0.00 0.00 29.99 27.60 2krx n HIS 93 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41