#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 0.81 -1.68 3.17 -0.02 -1.26 -4.77 135.00 131.26 2krx n PRO 2 Ca 0.00 0.30 -0.47 0.00 -2.02 0.00 0.00 63.50 61.31 2krx n PRO 2 Cb 0.00 -1.92 -0.04 0.00 -0.02 0.00 0.00 33.50 31.52 2krx n PRO 2 CO 0.00 0.00 0.00 -0.40 1.98 0.00 0.00 175.50 177.08 2krx n ASP 3 N 4.42 3.40 0.03 2.55 5.75 -1.26 -4.86 116.55 126.57 2krx n ASP 3 Ca 0.26 1.00 0.14 0.00 -0.01 0.00 0.00 54.79 56.18 2krx n ASP 3 Cb 0.09 -1.40 0.56 0.00 -1.03 0.00 0.00 41.12 39.34 2krx n ASP 3 CO 0.00 0.00 0.00 -2.65 -0.11 0.00 0.00 177.20 174.44 2krx n PRO 4 N 5.65 0.07 -3.71 0.11 -0.02 -1.26 -4.85 135.00 130.99 2krx n PRO 4 Ca 0.21 0.06 -0.14 0.00 -2.02 0.00 0.00 63.50 61.61 2krx n PRO 4 Cb 0.30 -1.59 -0.09 0.00 -0.02 0.00 0.00 33.50 32.10 2krx n PRO 4 CO 0.00 0.00 0.00 -0.48 1.98 0.00 0.00 175.50 177.00 2krx s LEU 5 N -3.43 0.31 -0.04 2.45 2.34 -1.26 -5.02 118.68 114.03 2krx s LEU 5 Ca 0.13 0.73 0.00 0.00 0.06 0.00 0.00 54.13 55.05 2krx s LEU 5 Cb 0.17 1.57 0.05 0.00 -0.56 0.00 0.00 46.19 47.43 2krx s LEU 5 CO 0.54 -0.25 1.24 0.80 -1.06 0.00 0.00 176.35 177.62 2krx n MET 6 N 2.37 1.11 0.00 1.48 0.00 -1.26 -2.84 117.12 117.98 2krx n MET 6 Ca -0.15 -0.26 0.00 0.00 -0.00 0.00 0.00 57.70 57.29 2krx n MET 6 Cb 0.57 -1.10 0.00 0.00 0.00 0.00 0.00 33.22 32.69 2krx n MET 6 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 175.97 176.95 2krx n TYR 7 N 0.52 0.00 -3.32 1.12 9.36 -1.26 -4.91 117.16 118.67 2krx n TYR 7 Ca 0.05 0.00 -0.11 0.00 3.32 0.00 0.00 57.90 61.16 2krx n TYR 7 Cb 0.58 0.00 -0.06 0.00 -0.63 0.00 0.00 39.34 39.23 2krx n TYR 7 CO 0.00 0.00 0.00 -1.14 0.22 0.00 0.00 176.86 175.94 2krx s GLN 8 N -0.43 0.46 0.30 2.98 -0.44 -1.13 -5.15 119.66 116.26 2krx s GLN 8 Ca 0.00 -0.10 0.09 0.00 -2.50 0.00 0.00 55.36 52.86 2krx s GLN 8 Cb 0.00 -0.40 -0.05 0.00 -1.64 0.00 0.00 33.01 30.93 2krx s GLN 8 CO 0.00 -1.07 0.01 1.14 0.50 0.00 0.00 175.29 175.87 2krx s GLN 9 N 2.29 2.19 0.94 1.67 0.00 -1.26 -4.75 119.66 120.74 2krx s GLN 9 Ca 0.11 -1.56 -0.16 0.00 -0.00 0.00 0.00 55.36 53.75 2krx s GLN 9 Cb -0.13 -2.06 0.22 0.00 0.00 0.00 0.00 33.01 31.05 2krx s GLN 9 CO -0.25 0.25 1.04 -3.47 0.00 0.00 0.00 175.29 172.86 2krx n ASP 10 N -0.93 -0.88 -4.06 12.60 -0.08 -1.26 -4.84 116.55 117.10 2krx n ASP 10 Ca -0.05 -1.25 -0.30 0.00 -1.51 0.00 0.00 54.79 51.68 2krx n ASP 10 Cb 0.60 -0.86 -0.17 0.00 2.34 0.00 0.00 41.12 43.03 2krx n ASP 10 CO 0.00 0.00 0.00 0.21 0.12 0.00 0.00 177.20 177.53 2krx s ASN 11 N -4.62 2.65 -0.04 1.67 2.47 -1.26 -3.25 114.94 112.56 2krx s ASN 11 Ca 0.63 -0.48 -0.03 0.00 0.42 0.00 0.00 52.86 53.39 2krx s ASN 11 Cb -0.04 -1.18 -0.04 0.00 -1.45 0.00 0.00 41.25 38.54 2krx s ASN 11 CO 0.46 -0.01 0.15 -0.36 -3.72 0.00 0.00 177.10 173.62 2krx s PHE 12 N 1.20 3.51 -0.45 0.43 0.40 -0.16 -3.03 117.98 119.89 2krx s PHE 12 Ca -0.01 0.37 -0.08 0.00 -0.60 0.00 0.00 56.93 56.61 2krx s PHE 12 Cb -0.14 -1.84 0.11 0.00 0.51 0.00 0.00 43.02 41.66 2krx s PHE 12 CO -0.06 0.65 0.30 0.54 0.70 0.00 0.00 175.22 177.35 2krx s VAL 13 N -1.22 4.07 -0.15 -0.44 0.11 0.30 -2.50 120.40 120.57 2krx s VAL 13 Ca 0.23 -1.72 -0.23 0.00 -2.93 0.00 0.00 61.98 57.33 2krx s VAL 13 Cb -0.12 -3.64 -0.02 0.00 -1.53 0.00 0.00 36.38 31.06 2krx s VAL 13 CO 0.14 -0.68 0.72 -0.69 -3.33 0.00 0.00 175.10 171.26 2krx s VAL 14 N 1.35 4.98 -0.40 2.04 1.01 -1.26 -3.28 120.40 124.83 2krx s VAL 14 Ca 0.05 1.43 -0.14 0.00 0.00 0.00 0.00 61.98 63.31 2krx s VAL 14 Cb -0.25 -4.04 0.02 0.00 0.00 0.00 0.00 36.38 32.11 2krx s VAL 14 CO -0.01 0.12 0.28 -0.76 0.00 0.00 0.00 175.10 174.74 2krx s LEU 15 N 1.68 5.02 0.00 3.92 1.43 -0.81 -4.96 118.68 124.97 2krx s LEU 15 Ca 0.35 -0.89 0.04 0.00 -1.03 0.00 0.00 54.13 52.59 2krx s LEU 15 Cb -0.17 -2.14 -0.01 0.00 0.03 0.00 0.00 46.19 43.90 2krx s LEU 15 CO 0.13 -0.43 0.14 1.21 0.23 0.00 0.00 176.35 177.63 2krx n GLU 16 N 5.13 0.20 0.03 1.70 2.13 -1.26 -3.06 120.64 125.51 2krx n GLU 16 Ca -0.11 -1.60 -0.17 0.00 0.66 0.00 0.00 57.16 55.94 2krx n GLU 16 Cb 0.47 1.32 -0.14 0.00 0.27 0.00 0.00 31.44 33.36 2krx n GLU 16 CO 0.00 0.00 0.00 1.15 -0.41 0.00 0.00 177.13 177.87 2krx h THR 17 N 1.52 0.90 -3.31 6.31 2.02 -1.94 -3.42 112.91 115.00 2krx h THR 17 Ca -0.11 -2.61 -0.63 0.00 0.77 0.00 0.00 66.41 63.83 2krx h THR 17 Cb 0.58 2.61 -0.40 0.00 -1.74 0.00 0.00 68.15 69.20 2krx h THR 17 CO 0.16 0.78 -0.68 0.20 0.37 0.00 0.00 175.52 176.36 2krx s ASN 18 N -6.86 4.19 -0.32 4.18 0.02 -1.26 -5.07 114.94 109.82 2krx s ASN 18 Ca -0.13 -2.67 0.04 0.00 -1.02 0.00 0.00 52.86 49.08 2krx s ASN 18 Cb 0.07 -1.42 0.09 0.00 0.02 0.00 0.00 41.25 40.01 2krx s ASN 18 CO 0.82 -0.28 0.02 -1.58 0.02 0.00 0.00 177.10 176.10 2krx s GLN 19 N 0.22 1.62 0.19 -0.60 -0.44 -1.26 -5.10 119.66 114.28 2krx s GLN 19 Ca 0.16 -1.77 -0.30 0.00 -2.50 0.00 0.00 55.36 50.95 2krx s GLN 19 Cb -0.24 -3.14 -0.08 0.00 -1.64 0.00 0.00 33.01 27.92 2krx s GLN 19 CO -0.03 -0.87 1.07 -1.25 0.50 0.00 0.00 175.29 174.72 2krx s PRO 20 N 0.95 4.63 4.06 1.67 0.04 -1.26 -4.71 135.00 140.37 2krx s PRO 20 Ca 0.07 1.69 0.00 0.00 0.04 0.00 0.00 61.00 62.80 2krx s PRO 20 Cb -0.19 -3.28 0.00 0.00 0.04 0.00 0.00 34.50 31.07 2krx s PRO 20 CO -0.08 0.14 0.00 -1.91 0.04 0.00 0.00 177.00 175.20 2krx n GLU 21 N 2.18 0.00 0.10 4.56 4.07 -1.26 -4.67 120.64 125.62 2krx n GLU 21 Ca 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.12 2krx n GLU 21 Cb 0.46 0.00 0.00 0.00 -0.06 0.00 0.00 31.44 31.84 2krx n GLU 21 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2krx n GLN 22 N 0.00 0.00 -4.12 5.31 10.64 -1.26 -5.16 117.38 122.79 2krx n GLN 22 Ca 0.00 0.00 -0.15 0.00 -1.83 0.00 0.00 57.00 55.02 2krx n GLN 22 Cb 0.00 0.00 -0.12 0.00 -0.86 0.00 0.00 30.24 29.26 2krx n GLN 22 CO 0.00 0.00 0.00 -0.06 -1.83 0.00 0.00 177.06 175.17 2krx s PHE 23 N -1.41 0.89 0.01 2.61 0.08 -1.26 -4.65 117.98 114.24 2krx s PHE 23 Ca 0.00 -0.47 0.01 0.00 0.12 0.00 0.00 56.93 56.59 2krx s PHE 23 Cb 0.00 -0.52 -0.01 0.00 -0.57 0.00 0.00 43.02 41.92 2krx s PHE 23 CO 0.00 -0.02 -0.03 -0.48 -0.10 0.00 0.00 175.22 174.59 2krx s LEU 24 N -1.60 2.08 0.91 -0.37 2.34 -1.04 -5.01 118.68 116.00 2krx s LEU 24 Ca -0.06 -0.19 -0.14 0.00 0.06 0.00 0.00 54.13 53.80 2krx s LEU 24 Cb -0.10 -0.06 0.17 0.00 -0.56 0.00 0.00 46.19 45.65 2krx s LEU 24 CO 0.01 -0.07 1.27 0.42 -1.06 0.00 0.00 176.35 176.92 2krx s THR 25 N -0.49 2.02 0.28 5.48 -4.23 -1.26 -0.98 115.64 116.45 2krx s THR 25 Ca -0.04 -0.05 0.01 0.00 -1.18 0.00 0.00 61.69 60.42 2krx s THR 25 Cb -0.04 -2.97 0.27 0.00 1.34 0.00 0.00 72.50 71.11 2krx s THR 25 CO -0.00 0.00 1.82 0.74 -0.54 0.00 0.00 174.62 176.64 2krx h THR 26 N -1.43 0.89 -0.37 3.99 2.02 -1.87 0.16 112.91 116.29 2krx h THR 26 Ca -0.44 -0.32 -0.06 0.00 0.77 0.00 0.00 66.41 66.37 2krx h THR 26 Cb 1.25 -0.12 -0.01 0.00 -1.74 0.00 0.00 68.15 67.53 2krx h THR 26 CO 0.43 0.17 0.01 0.40 0.37 0.00 0.00 175.52 176.91 2krx h ILE 27 N 0.93 1.26 -0.25 3.11 1.08 -1.93 -0.64 117.51 121.07 2krx h ILE 27 Ca 0.49 -0.96 -0.15 0.00 -0.39 0.00 0.00 64.86 63.85 2krx h ILE 27 Cb 0.52 1.15 -0.01 0.00 -3.07 0.00 0.00 36.82 35.42 2krx h ILE 27 CO -0.28 0.32 -0.46 -0.33 -0.69 0.00 0.00 178.15 176.71 2krx h GLU 28 N 0.46 0.63 -0.62 2.37 5.08 -1.74 -2.66 114.58 118.10 2krx h GLU 28 Ca 0.11 -0.35 -0.05 0.00 -1.00 0.00 0.00 59.36 58.06 2krx h GLU 28 Cb 0.44 0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.69 2krx h GLU 28 CO 0.02 0.96 0.19 1.25 -1.00 0.00 0.00 179.01 180.42 2krx h LEU 29 N 0.51 0.88 0.09 1.33 5.85 -0.57 -1.37 115.31 122.03 2krx h LEU 29 Ca 0.03 -0.15 0.02 0.00 0.84 0.00 0.00 57.88 58.62 2krx h LEU 29 Cb 0.99 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.75 2krx h LEU 29 CO 0.09 0.83 -0.26 -0.07 -0.34 0.00 0.00 178.44 178.69 2krx h LEU 30 N 0.92 -0.76 -1.36 2.25 3.38 -0.79 0.13 115.31 119.08 2krx h LEU 30 Ca 0.20 0.09 -0.02 0.00 0.09 0.00 0.00 57.88 58.25 2krx h LEU 30 Cb 0.28 0.29 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 2krx h LEU 30 CO -0.01 -0.35 0.23 -0.33 0.09 0.00 0.00 178.44 178.07 2krx h GLU 31 N -0.46 0.67 0.15 1.13 4.39 -1.20 0.39 114.58 119.65 2krx h GLU 31 Ca 0.04 -0.08 -0.01 0.00 0.34 0.00 0.00 59.36 59.66 2krx h GLU 31 Cb 0.50 -0.13 0.00 0.00 -0.10 0.00 0.00 28.75 29.02 2krx h GLU 31 CO -0.17 0.52 -0.07 -0.22 -1.16 0.00 0.00 179.01 177.91 2krx h LYS 32 N 0.67 -0.19 0.02 2.33 3.64 -0.82 -2.26 116.57 119.97 2krx h LYS 32 Ca 0.17 0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.56 2krx h LYS 32 Cb 0.07 0.04 -0.00 0.00 -0.41 0.00 0.00 32.23 31.93 2krx h LYS 32 CO -0.02 0.09 -0.02 -0.07 -2.27 0.00 0.00 179.45 177.15 2krx h LEU 33 N -0.46 -0.06 -0.21 5.20 3.38 -0.24 -2.73 115.31 120.18 2krx h LEU 33 Ca -0.02 0.01 0.06 0.00 0.09 0.00 0.00 57.88 58.01 2krx h LEU 33 Cb 0.36 0.02 -0.07 0.00 0.09 0.00 0.00 40.66 41.07 2krx h LEU 33 CO 0.03 -0.04 -0.23 0.11 0.09 0.00 0.00 178.44 178.41 2krx h LYS 34 N -0.05 -0.24 -0.28 1.13 1.57 -0.24 0.32 116.57 118.78 2krx h LYS 34 Ca 0.00 0.02 -0.01 0.00 -1.87 0.00 0.00 60.65 58.79 2krx h LYS 34 Cb 0.05 0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.40 2krx h LYS 34 CO -0.01 -0.16 0.13 0.78 -0.57 0.00 0.00 179.45 179.62 2krx h GLY 35 N -0.25 0.43 2.00 3.86 0.00 -1.38 0.34 103.07 108.07 2krx h GLY 35 Ca 0.13 -0.22 0.00 0.00 0.00 0.00 0.00 47.33 47.24 2krx h GLY 35 CO -0.35 0.21 0.00 0.83 0.00 0.00 0.00 176.54 177.22 2krx h GLU 36 N 0.31 0.00 0.04 4.80 5.08 -1.19 -2.39 114.58 121.24 2krx h GLU 36 Ca 0.09 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.19 2krx h GLU 36 Cb 0.14 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.36 2krx h GLU 36 CO -0.01 0.00 -1.36 1.25 -1.00 0.00 0.00 179.01 177.89 2krx h LEU 37 N 0.00 0.13 -1.16 1.33 5.85 0.02 -3.31 115.31 118.16 2krx h LEU 37 Ca 0.00 -0.18 0.01 0.00 0.84 0.00 0.00 57.88 58.56 2krx h LEU 37 Cb 0.73 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.68 2krx h LEU 37 CO 0.00 1.15 0.57 -0.33 -0.34 0.00 0.00 178.44 179.48 2krx h GLU 38 N 0.02 1.11 0.00 1.25 4.39 0.17 -0.69 114.58 120.84 2krx h GLU 38 Ca -0.16 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.47 2krx h GLU 38 Cb 1.92 -0.25 0.00 0.00 -0.10 0.00 0.00 28.75 30.31 2krx h GLU 38 CO 0.13 0.74 0.00 0.36 -1.16 0.00 0.00 179.01 179.08 2krx n LYS 39 N -4.41 0.92 -3.55 2.33 2.85 -1.06 -4.77 118.16 110.48 2krx n LYS 39 Ca 0.10 0.00 -0.38 0.00 -1.05 0.00 0.00 58.31 56.98 2krx n LYS 39 Cb 0.04 -1.50 -0.06 0.00 -0.65 0.00 0.00 35.03 32.86 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 -2.02 5.09 0.46 0.58 1.01 -0.27 -5.08 121.20 120.97 2krx s ILE 40 Ca 0.45 0.77 -0.22 0.00 0.00 0.00 0.00 60.65 61.64 2krx s ILE 40 Cb 0.21 -3.67 -0.08 0.00 0.01 0.00 0.00 42.46 38.92 2krx s ILE 40 CO 0.35 0.58 1.08 -0.55 0.00 0.00 0.00 174.94 176.40 2krx s SER 41 N -1.07 6.35 0.55 3.58 0.15 -1.26 -4.89 113.70 117.11 2krx s SER 41 Ca 0.23 2.06 0.32 0.00 0.70 0.00 0.00 55.95 59.26 2krx s SER 41 Cb -0.16 -2.58 1.53 0.00 -1.71 0.00 0.00 66.02 63.11 2krx s SER 41 CO 0.12 -0.78 2.07 -0.26 1.20 0.00 0.00 173.24 175.59 2krx h PHE 42 N 1.88 0.00 -0.12 3.44 0.04 -1.94 0.98 116.94 121.22 2krx h PHE 42 Ca -0.49 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.28 2krx h PHE 42 Cb 1.23 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.38 2krx h PHE 42 CO 0.56 0.08 0.00 0.45 -0.60 0.00 0.00 178.31 178.79 2krx n SER 43 N -3.34 1.36 -0.02 2.17 2.88 -1.26 -3.88 113.62 111.52 2krx n SER 43 Ca -0.01 -1.62 -0.02 0.00 -1.33 0.00 0.00 58.87 55.89 2krx n SER 43 Cb 0.25 -0.07 -0.04 0.00 -0.75 0.00 0.00 64.21 63.60 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 0.10 3.80 -4.87 -3.46 2.03 0.14 -5.02 116.55 109.28 2krx n ASP 44 Ca 0.16 -0.00 -0.31 0.00 0.52 0.00 0.00 54.79 55.17 2krx n ASP 44 Cb 0.29 0.57 -0.03 0.00 -0.72 0.00 0.00 41.12 41.23 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 -4.42 3.85 0.71 -2.67 0.05 -0.07 -4.95 118.68 111.17 2krx s LEU 45 Ca -0.03 1.17 -0.16 0.00 0.05 0.00 0.00 54.13 55.16 2krx s LEU 45 Cb 0.01 -4.04 -0.02 0.00 -2.05 0.00 0.00 46.19 40.09 2krx s LEU 45 CO 0.19 -0.39 0.74 -2.65 -0.55 0.00 0.00 176.35 173.69 2krx n PRO 46 N -1.21 0.42 0.25 1.48 -0.02 -1.26 -4.82 135.00 129.83 2krx n PRO 46 Ca 0.03 0.19 0.08 0.00 -2.02 0.00 0.00 63.50 61.78 2krx n PRO 46 Cb 0.54 -2.01 0.62 0.00 -0.02 0.00 0.00 33.50 32.63 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 -0.26 0.00 -0.79 2.45 5.85 -1.96 -1.51 115.31 119.09 2krx h LEU 47 Ca -0.46 0.00 0.03 0.00 0.84 0.00 0.00 57.88 58.28 2krx h LEU 47 Cb 1.35 0.00 -0.05 0.00 0.37 0.00 0.00 40.66 42.33 2krx h LEU 47 CO 0.45 0.11 0.50 -0.33 -0.34 0.00 0.00 178.44 178.83 2krx h GLU 48 N 0.00 0.96 0.00 1.25 4.39 -2.00 -1.43 114.58 117.75 2krx h GLU 48 Ca -0.00 -0.06 -0.02 0.00 0.34 0.00 0.00 59.36 59.62 2krx h GLU 48 Cb 0.20 -0.22 -0.00 0.00 -0.10 0.00 0.00 28.75 28.63 2krx h GLU 48 CO 0.01 0.64 -0.12 -0.07 -1.16 0.00 0.00 179.01 178.31 2krx h LEU 49 N 0.99 0.00 -0.51 1.33 3.38 -1.62 -2.41 115.31 116.46 2krx h LEU 49 Ca 0.31 0.00 -0.16 0.00 0.09 0.00 0.00 57.88 58.11 2krx h LEU 49 Cb -0.01 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.73 2krx h LEU 49 CO -0.10 0.12 -0.72 1.56 0.09 0.00 0.00 178.44 179.38 2krx h GLN 50 N 0.00 0.18 0.00 1.13 4.20 -1.09 -2.83 115.11 116.70 2krx h GLN 50 Ca -0.00 -0.15 -0.09 0.00 0.06 0.00 0.00 58.65 58.47 2krx h GLN 50 Cb 0.74 0.03 -0.01 0.00 0.30 0.00 0.00 27.48 28.54 2krx h GLN 50 CO 0.02 0.82 -0.42 0.87 -0.67 0.00 0.00 178.83 179.45 2krx h LYS 51 N 0.12 0.00 -6.58 1.46 1.57 -0.99 -3.41 116.57 108.74 2krx h LYS 51 Ca -0.02 0.00 -0.55 0.00 -1.87 0.00 0.00 60.65 58.21 2krx h LYS 51 Cb 1.28 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 33.52 2krx h LYS 51 CO 0.11 0.42 0.99 -0.51 -0.57 0.00 0.00 179.45 179.89 2krx s LEU 52 N -6.67 3.48 0.45 2.94 1.43 -0.95 -4.91 118.68 114.46 2krx s LEU 52 Ca 0.02 0.24 0.16 0.00 -1.03 0.00 0.00 54.13 53.52 2krx s LEU 52 Cb 0.09 -3.24 1.05 0.00 0.03 0.00 0.00 46.19 44.12 2krx s LEU 52 CO 0.71 -1.47 1.99 -0.78 0.23 0.00 0.00 176.35 177.03 2krx h ASP 53 N 9.78 0.00 -4.18 2.29 3.58 -1.80 -3.43 116.42 122.66 2krx h ASP 53 Ca -0.25 0.00 -0.69 0.00 0.42 0.00 0.00 57.03 56.51 2krx h ASP 53 Cb 1.06 0.00 -0.25 0.00 1.72 0.00 0.00 39.33 41.87 2krx h ASP 53 CO 1.17 0.19 -0.84 -0.55 -2.88 0.00 0.00 179.24 176.33 2krx s SER 54 N -6.85 3.51 0.13 2.28 0.15 -1.26 -5.05 113.70 106.61 2krx s SER 54 Ca -0.04 -0.46 -0.22 0.00 0.70 0.00 0.00 55.95 55.93 2krx s SER 54 Cb 0.15 -0.49 -0.02 0.00 -1.71 0.00 0.00 66.02 63.95 2krx s SER 54 CO 0.68 0.28 1.67 0.25 1.20 0.00 0.00 173.24 177.32 2krx h LEU 55 N 4.84 -0.42 -1.01 3.45 5.85 -1.96 -2.11 115.31 123.96 2krx h LEU 55 Ca -0.47 0.08 0.16 0.00 0.84 0.00 0.00 57.88 58.50 2krx h LEU 55 Cb 1.15 0.21 -0.10 0.00 0.37 0.00 0.00 40.66 42.29 2krx h LEU 55 CO 0.46 -0.17 0.62 1.55 -0.34 0.00 0.00 178.44 180.56 2krx h PRO 56 N -0.15 0.83 -0.54 5.25 0.13 -1.97 -0.86 132.00 134.69 2krx h PRO 56 Ca 0.10 -0.05 -0.10 0.00 -0.87 0.00 0.00 66.00 65.08 2krx h PRO 56 Cb 0.29 -0.19 -0.02 0.00 0.13 0.00 0.00 31.00 31.22 2krx h PRO 56 CO -0.24 0.55 -0.06 0.00 -0.23 0.00 0.00 178.00 178.02 2krx h ALA 57 N 1.61 0.87 0.57 -0.56 0.00 -1.83 -0.04 119.26 119.87 2krx h ALA 57 Ca 0.55 -0.32 -0.03 0.00 0.00 0.00 0.00 54.91 55.11 2krx h ALA 57 Cb 0.74 -0.20 0.01 0.00 0.00 0.00 0.00 17.79 18.33 2krx h ALA 57 CO -0.34 0.65 -0.27 1.96 0.00 0.00 0.00 179.25 181.25 2krx h GLN 58 N 0.88 -0.74 -0.69 0.00 4.20 -0.55 -1.32 115.11 116.89 2krx h GLN 58 Ca 0.15 0.05 -0.04 0.00 0.06 0.00 0.00 58.65 58.87 2krx h GLN 58 Cb 0.59 0.17 -0.03 0.00 0.30 0.00 0.00 27.48 28.51 2krx h GLN 58 CO 0.04 -0.45 0.26 0.00 -0.67 0.00 0.00 178.83 178.00 2krx h ALA 59 N -0.50 1.15 -0.51 3.87 0.00 -1.21 -1.78 119.26 120.29 2krx h ALA 59 Ca -0.08 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.56 2krx h ALA 59 Cb 0.63 -0.27 -0.02 0.00 0.00 0.00 0.00 17.79 18.12 2krx h ALA 59 CO 0.13 0.60 -0.02 0.37 0.00 0.00 0.00 179.25 180.33 2krx h GLN 60 N 1.00 0.86 0.00 0.00 5.75 -0.97 -2.52 115.11 119.23 2krx h GLN 60 Ca 0.23 -0.25 -0.09 0.00 -0.15 0.00 0.00 58.65 58.39 2krx h GLN 60 Cb 0.22 -0.09 -0.01 0.00 1.07 0.00 0.00 27.48 28.67 2krx h GLN 60 CO -0.02 0.87 -0.42 1.25 -2.65 0.00 0.00 178.83 177.87 2krx h HIS 61 N 0.80 0.00 -0.42 3.99 2.76 -0.77 -1.73 115.15 119.77 2krx h HIS 61 Ca 0.15 0.00 0.01 0.00 -2.20 0.00 0.00 60.37 58.32 2krx h HIS 61 Cb 0.50 0.00 -0.02 0.00 1.55 0.00 0.00 27.41 29.44 2krx h HIS 61 CO 0.03 0.42 0.27 -0.07 -1.30 0.00 0.00 177.93 177.28 2krx h LEU 62 N 0.00 0.47 -1.64 0.26 3.38 -0.93 -2.00 115.31 114.84 2krx h LEU 62 Ca -0.00 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 2krx h LEU 62 Cb 1.02 -0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.65 2krx h LEU 62 CO 0.05 0.34 -0.18 0.40 0.09 0.00 0.00 178.44 179.14 2krx h ILE 63 N 0.55 0.67 -0.42 1.22 2.04 -1.08 0.31 117.51 120.80 2krx h ILE 63 Ca 0.15 -0.77 -0.00 0.00 1.00 0.00 0.00 64.86 65.24 2krx h ILE 63 Cb -0.06 1.48 -0.02 0.00 -0.74 0.00 0.00 36.82 37.49 2krx h ILE 63 CO -0.04 0.18 0.25 0.44 0.00 0.00 0.00 178.15 178.98 2krx h ASP 64 N 0.00 0.51 0.00 1.72 3.32 -0.59 -3.41 116.42 117.97 2krx h ASP 64 Ca -0.00 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 56.99 2krx h ASP 64 Cb 0.47 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.89 2krx h ASP 64 CO 0.02 0.42 0.00 0.35 -1.72 0.00 0.00 179.24 178.32 2krx n THR 65 N -4.74 0.00 0.00 0.35 -2.24 -0.89 -5.11 114.28 101.65 2krx n THR 65 Ca 0.01 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.79 2krx n THR 65 Cb 0.06 -0.76 0.00 0.00 -2.10 0.00 0.00 70.33 67.53 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 -1.07 0.00 -3.76 3.42 7.64 0.10 -5.07 113.62 114.89 2krx n SER 66 Ca 0.00 0.00 -0.12 0.00 1.01 0.00 0.00 58.87 59.76 2krx n SER 66 Cb 0.00 0.00 -0.08 0.00 -1.01 0.00 0.00 64.21 63.12 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 -2.06 3.74 -0.16 0.00 2.02 -1.26 -4.68 118.70 116.30 2krx s GLU 68 Ca -0.08 -0.22 0.01 0.00 0.02 0.00 0.00 54.97 54.70 2krx s GLU 68 Cb -0.03 -3.75 0.01 0.00 0.10 0.00 0.00 34.13 30.46 2krx s GLU 68 CO -0.00 -0.44 -0.18 -1.17 0.02 0.00 0.00 175.26 173.48 2krx s LEU 69 N 2.08 2.28 -0.51 1.80 2.96 -0.82 -4.98 118.68 121.49 2krx s LEU 69 Ca 0.14 -0.56 -0.29 0.00 -0.22 0.00 0.00 54.13 53.20 2krx s LEU 69 Cb -0.16 -1.51 0.02 0.00 0.50 0.00 0.00 46.19 45.04 2krx s LEU 69 CO 0.11 0.05 1.25 -1.81 -1.32 0.00 0.00 176.35 174.63 2krx s ASP 70 N 0.98 6.44 -0.26 3.68 1.11 -1.26 -0.33 116.67 127.03 2krx s ASP 70 Ca -0.03 0.39 0.13 0.00 0.18 0.00 0.00 52.55 53.22 2krx s ASP 70 Cb -0.15 -2.55 0.74 0.00 1.07 0.00 0.00 42.92 42.03 2krx s ASP 70 CO -0.04 -1.43 1.71 1.33 1.18 0.00 0.00 175.17 177.91 2krx n VAL 71 N 6.84 2.74 0.00 -1.27 0.24 -0.55 -4.99 118.33 121.34 2krx n VAL 71 Ca 0.12 -1.62 0.00 0.00 -2.04 0.00 0.00 64.34 60.79 2krx n VAL 71 Cb 0.49 -0.30 0.00 0.00 -1.47 0.00 0.00 33.84 32.55 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 0.09 1.51 2.71 7.63 0.00 -1.25 -4.80 105.19 111.09 2krx n GLY 72 Ca 0.31 -1.68 -0.03 0.00 0.00 0.00 0.00 46.02 44.63 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 1.53 -0.04 -0.55 4.61 0.00 -1.26 -0.72 120.51 124.08 2krx n ALA 73 Ca 0.00 0.05 0.00 0.00 0.00 0.00 0.00 53.44 53.49 2krx n ALA 73 Cb 0.00 -1.25 0.00 0.00 0.00 0.00 0.00 19.45 18.20 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 -0.12 0.71 3.73 0.00 0.00 -1.26 -5.05 105.19 103.20 2krx n GLY 74 Ca -0.03 -0.15 -0.41 0.00 0.00 0.00 0.00 46.02 45.43 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 -0.61 4.67 -0.19 1.61 1.02 0.10 -4.98 119.74 121.35 2krx s LYS 75 Ca 0.00 1.51 -0.02 0.00 0.02 0.00 0.00 55.97 57.47 2krx s LYS 75 Cb 0.00 -3.36 -0.01 0.00 -0.52 0.00 0.00 37.83 33.94 2krx s LYS 75 CO 0.00 0.17 -0.09 0.71 -0.92 0.00 0.00 175.35 175.22 2krx s TYR 76 N 0.02 2.90 -0.29 3.18 2.02 -1.26 -1.48 117.35 122.44 2krx s TYR 76 Ca 0.48 -0.99 -0.09 0.00 -0.37 0.00 0.00 57.07 56.10 2krx s TYR 76 Cb -0.24 -2.02 -0.02 0.00 -0.40 0.00 0.00 41.96 39.28 2krx s TYR 76 CO 0.31 -0.51 0.13 -1.17 -1.57 0.00 0.00 175.55 172.73 2krx s LEU 77 N 1.20 3.88 0.02 -1.29 2.96 0.55 -4.02 118.68 121.98 2krx s LEU 77 Ca 0.02 -0.37 0.01 0.00 -0.22 0.00 0.00 54.13 53.57 2krx s LEU 77 Cb -0.14 -1.99 -0.02 0.00 0.50 0.00 0.00 46.19 44.54 2krx s LEU 77 CO -0.03 -0.13 -0.05 0.00 -1.32 0.00 0.00 176.35 174.82 2krx s GLN 78 N 1.63 0.40 -0.02 1.98 -2.07 -1.17 -1.94 119.66 118.46 2krx s GLN 78 Ca 0.05 -0.52 0.02 0.00 -1.82 0.00 0.00 55.36 53.09 2krx s GLN 78 Cb -0.16 -0.19 0.00 0.00 -1.09 0.00 0.00 33.01 31.57 2krx s GLN 78 CO 0.06 0.03 -0.08 1.67 -1.32 0.00 0.00 175.29 175.66 2krx s TRP 79 N -1.00 0.79 0.01 9.60 -2.14 -1.26 -1.92 118.94 123.02 2krx s TRP 79 Ca -0.08 -0.18 -0.01 0.00 2.66 0.00 0.00 56.10 58.48 2krx s TRP 79 Cb -0.07 -0.57 -0.01 0.00 -3.10 0.00 0.00 33.47 29.72 2krx s TRP 79 CO -0.00 -0.08 0.02 1.52 -2.66 0.00 0.00 176.95 175.75 2krx s TYR 80 N 0.17 0.12 -0.14 1.66 1.13 -1.20 -4.95 117.35 114.14 2krx s TYR 80 Ca -0.02 -0.25 -0.13 0.00 -1.41 0.00 0.00 57.07 55.26 2krx s TYR 80 Cb -0.07 -0.10 -0.05 0.00 -1.10 0.00 0.00 41.96 40.64 2krx s TYR 80 CO 0.00 -0.14 0.28 0.00 -2.51 0.00 0.00 175.55 173.19 2krx s ALA 81 N -0.91 3.64 -0.63 9.51 0.00 -1.26 -0.54 121.76 131.58 2krx s ALA 81 Ca -0.10 -0.45 -0.25 0.00 0.00 0.00 0.00 51.96 51.15 2krx s ALA 81 Cb -0.06 -2.33 0.04 0.00 0.00 0.00 0.00 23.12 20.77 2krx s ALA 81 CO -0.00 0.20 1.07 0.14 0.00 0.00 0.00 175.76 177.17 2krx s VAL 82 N 0.10 4.15 0.31 0.00 -7.23 -1.17 -4.91 120.40 111.64 2krx s VAL 82 Ca 0.17 0.27 0.06 0.00 -1.81 0.00 0.00 61.98 60.67 2krx s VAL 82 Cb -0.13 -4.70 -0.06 0.00 0.56 0.00 0.00 36.38 32.05 2krx s VAL 82 CO 0.05 -1.41 -0.04 -0.13 -0.31 0.00 0.00 175.10 173.26 2krx s ARG 83 N 4.57 1.63 0.00 4.82 0.52 -1.26 -4.77 118.95 124.47 2krx s ARG 83 Ca 0.32 -1.85 0.00 0.00 -0.52 0.00 0.00 55.73 53.67 2krx s ARG 83 Cb -0.12 -1.21 0.00 0.00 0.52 0.00 0.00 34.95 34.15 2krx s ARG 83 CO 0.17 0.00 0.00 1.28 0.02 0.00 0.00 175.30 176.77 2krx n LEU 84 N -0.66 0.00 -1.52 2.53 4.77 -1.26 -4.52 117.00 116.35 2krx n LEU 84 Ca -0.05 0.00 -0.16 0.00 -0.03 0.00 0.00 56.01 55.77 2krx n LEU 84 Cb 0.64 0.00 -0.04 0.00 -2.33 0.00 0.00 43.42 41.69 2krx n LEU 84 CO 0.41 -0.05 -0.18 -0.62 -1.33 0.00 0.00 177.39 175.63 2krx n GLU 85 N 0.00 -1.21 -0.03 3.23 1.02 -1.26 -4.90 120.64 117.49 2krx n GLU 85 Ca 0.00 0.96 -0.15 0.00 -0.02 0.00 0.00 57.16 57.95 2krx n GLU 85 Cb 0.00 -5.25 -0.11 0.00 -0.02 0.00 0.00 31.44 26.06 2krx n GLU 85 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 2krx h LYS 86 N 0.00 0.17 -6.47 3.49 3.64 -1.97 -3.26 116.57 112.16 2krx h LYS 86 Ca -0.36 -0.17 -0.53 0.00 -1.27 0.00 0.00 60.65 58.32 2krx h LYS 86 Cb 1.16 0.05 -0.00 0.00 -0.41 0.00 0.00 32.23 33.02 2krx h LYS 86 CO 0.48 0.89 0.49 -0.48 -2.27 0.00 0.00 179.45 178.56 2krx s LEU 87 N -8.56 4.38 -1.22 5.20 0.05 -1.26 -3.20 118.68 114.06 2krx s LEU 87 Ca -0.16 1.90 -0.03 0.00 0.05 0.00 0.00 54.13 55.89 2krx s LEU 87 Cb 0.01 -3.58 -0.01 0.00 -2.05 0.00 0.00 46.19 40.56 2krx s LEU 87 CO 0.74 -0.38 0.83 -0.62 -0.55 0.00 0.00 176.35 176.36 2krx n GLU 88 N 3.83 -4.64 -1.53 1.48 -0.58 -1.26 -4.68 120.64 113.26 2krx n GLU 88 Ca 0.08 0.71 -0.37 0.00 -0.42 0.00 0.00 57.16 57.15 2krx n GLU 88 Cb 0.48 -5.37 -0.08 0.00 -0.57 0.00 0.00 31.44 25.89 2krx n GLU 88 CO 0.00 0.00 0.00 1.58 -0.48 0.00 0.00 177.13 178.23 2krx n HIS 89 N -4.06 1.04 -0.18 -0.32 -0.00 -1.20 -4.35 115.22 106.16 2krx n HIS 89 Ca -0.24 0.22 0.00 0.00 0.46 0.00 0.00 57.72 58.16 2krx n HIS 89 Cb 0.66 -2.50 0.00 0.00 -0.12 0.00 0.00 29.99 28.03 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 13.62 0.00 -3.49 1.57 -0.00 -1.24 -4.94 115.22 120.74 2krx n HIS 90 Ca 0.50 0.00 -0.03 0.00 0.46 0.00 0.00 57.72 58.65 2krx n HIS 90 Cb 0.33 0.00 -0.05 0.00 -0.12 0.00 0.00 29.99 30.14 2krx n HIS 90 CO 0.00 0.00 0.00 -3.38 0.46 0.00 0.00 176.34 173.42 2krx s HIS 91 N 0.00 -1.18 -0.11 1.57 -3.43 -1.26 -4.97 115.29 105.90 2krx s HIS 91 Ca 0.00 1.76 0.02 0.00 -0.80 0.00 0.00 55.06 56.03 2krx s HIS 91 Cb 0.00 0.50 -0.08 0.00 -1.43 0.00 0.00 32.58 31.57 2krx s HIS 91 CO 0.00 -0.67 -0.09 1.58 -2.00 0.00 0.00 174.74 173.56 2krx n HIS 92 N 5.42 0.00 -2.37 0.38 -0.00 -1.26 -5.11 115.22 112.27 2krx n HIS 92 Ca -0.07 0.00 -0.03 0.00 0.46 0.00 0.00 57.72 58.07 2krx n HIS 92 Cb 0.50 -0.45 -0.03 0.00 -0.12 0.00 0.00 29.99 29.89 2krx n HIS 92 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38 2krx n HIS 93 N -2.79 -3.42 1.26 1.57 -0.00 -1.26 -5.32 115.22 105.26 2krx n HIS 93 Ca -0.20 1.88 0.10 0.00 -0.00 0.00 0.00 57.72 59.50 2krx n HIS 93 Cb 0.73 -3.42 0.60 0.00 -0.00 0.00 0.00 29.99 27.90 2krx n HIS 93 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92