#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2krx s PRO 2 N 0.00 2.76 -0.12 0.03 0.04 -1.26 -4.93 135.00 131.53 2krx s PRO 2 Ca 0.00 1.17 -0.29 0.00 0.04 0.00 0.00 61.00 61.92 2krx s PRO 2 Cb 0.00 -1.96 -0.06 0.00 0.04 0.00 0.00 34.50 32.52 2krx s PRO 2 CO 0.00 -1.26 2.10 0.34 0.04 0.00 0.00 177.00 178.22 2krx s ASP 3 N -3.19 5.89 0.04 6.66 2.15 -1.26 -4.84 116.67 122.13 2krx s ASP 3 Ca 0.62 2.20 0.28 0.00 0.43 0.00 0.00 52.55 56.08 2krx s ASP 3 Cb -0.17 -2.52 1.15 0.00 -0.30 0.00 0.00 42.92 41.08 2krx s ASP 3 CO 0.49 -1.57 1.89 -0.81 -0.17 0.00 0.00 175.17 175.00 2krx n PRO 4 N 8.23 0.05 -1.66 4.34 -0.04 -1.26 -4.38 135.00 140.28 2krx n PRO 4 Ca 0.25 0.05 -0.35 0.00 -0.04 0.00 0.00 63.50 63.41 2krx n PRO 4 Cb 0.43 -1.56 -0.03 0.00 -0.04 0.00 0.00 33.50 32.30 2krx n PRO 4 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 2krx n LEU 5 N -1.65 7.70 -0.01 1.53 7.94 -1.26 -4.39 117.00 126.86 2krx n LEU 5 Ca 0.07 -4.48 0.14 0.00 -1.11 0.00 0.00 56.01 50.63 2krx n LEU 5 Cb 0.36 -1.39 0.64 0.00 0.53 0.00 0.00 43.42 43.56 2krx n LEU 5 CO 0.28 1.98 0.94 1.15 -1.11 0.00 0.00 177.39 180.63 2krx n MET 6 N 2.07 0.19 0.00 1.96 0.00 -1.26 -2.39 117.12 117.69 2krx n MET 6 Ca 0.62 -0.02 0.12 0.00 0.00 0.00 0.00 57.70 58.43 2krx n MET 6 Cb 0.36 -1.50 0.32 0.00 0.00 0.00 0.00 33.22 32.40 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 -1.39 0.03 0.00 3.17 4.01 -1.26 -4.96 117.16 116.76 2krx n TYR 7 Ca 0.10 0.01 0.00 0.00 -0.16 0.00 0.00 57.90 57.85 2krx n TYR 7 Cb 0.30 -0.32 0.00 0.00 -0.31 0.00 0.00 39.34 39.01 2krx n TYR 7 CO 0.00 0.00 0.00 0.94 -0.46 0.00 0.00 176.86 177.34 2krx n GLN 8 N -1.53 0.00 -3.40 -0.72 7.27 -1.00 -4.31 117.38 113.68 2krx n GLN 8 Ca 0.06 0.00 -0.15 0.00 0.07 0.00 0.00 57.00 56.98 2krx n GLN 8 Cb 0.34 0.00 -0.10 0.00 2.41 0.00 0.00 30.24 32.89 2krx n GLN 8 CO 0.00 0.00 0.00 -0.65 0.07 0.00 0.00 177.06 176.48 2krx s GLN 9 N 0.00 0.31 0.55 3.69 -0.21 -1.26 -4.97 119.66 117.77 2krx s GLN 9 Ca 0.00 0.12 -0.14 0.00 0.02 0.00 0.00 55.36 55.35 2krx s GLN 9 Cb 0.00 -0.71 -0.06 0.00 1.00 0.00 0.00 33.01 33.24 2krx s GLN 9 CO 0.00 -0.86 1.00 -0.51 -2.12 0.00 0.00 175.29 172.81 2krx s ASP 10 N 2.41 6.47 -0.15 5.90 1.01 -1.26 -4.74 116.67 126.30 2krx s ASP 10 Ca 0.10 1.52 -0.05 0.00 0.71 0.00 0.00 52.55 54.82 2krx s ASP 10 Cb -0.14 -2.49 -0.03 0.00 1.01 0.00 0.00 42.92 41.26 2krx s ASP 10 CO -0.24 -0.70 0.01 0.54 0.21 0.00 0.00 175.17 174.99 2krx s ASN 11 N -3.48 5.22 -0.06 0.27 4.22 -1.26 -0.93 114.94 118.93 2krx s ASN 11 Ca 0.57 0.01 0.05 0.00 -2.14 0.00 0.00 52.86 51.35 2krx s ASN 11 Cb -0.10 -1.81 -0.02 0.00 1.28 0.00 0.00 41.25 40.60 2krx s ASN 11 CO 0.40 0.21 -0.20 -0.36 -2.04 0.00 0.00 177.10 175.11 2krx s PHE 12 N 0.13 2.57 -0.42 1.54 0.40 0.11 -3.38 117.98 118.93 2krx s PHE 12 Ca 0.02 -0.44 -0.21 0.00 -0.60 0.00 0.00 56.93 55.71 2krx s PHE 12 Cb -0.13 -1.62 0.02 0.00 0.51 0.00 0.00 43.02 41.80 2krx s PHE 12 CO 0.02 -0.02 0.64 0.14 0.70 0.00 0.00 175.22 176.69 2krx s VAL 13 N -0.41 4.84 -0.29 -0.44 -7.23 -0.85 -0.86 120.40 115.17 2krx s VAL 13 Ca 0.04 0.21 -0.14 0.00 -1.81 0.00 0.00 61.98 60.28 2krx s VAL 13 Cb -0.12 -4.18 -0.03 0.00 0.56 0.00 0.00 36.38 32.61 2krx s VAL 13 CO 0.02 -0.54 0.32 -0.69 -0.31 0.00 0.00 175.10 173.90 2krx s VAL 14 N 2.79 5.21 -0.44 1.32 1.01 -1.20 -3.04 120.40 126.06 2krx s VAL 14 Ca 0.23 0.30 -0.08 0.00 0.00 0.00 0.00 61.98 62.43 2krx s VAL 14 Cb -0.14 -3.68 0.10 0.00 0.00 0.00 0.00 36.38 32.65 2krx s VAL 14 CO 0.18 0.11 0.28 -0.76 0.00 0.00 0.00 175.10 174.91 2krx s LEU 15 N 1.96 5.35 0.03 3.92 1.43 -0.76 -3.93 118.68 126.69 2krx s LEU 15 Ca 0.12 -1.73 -0.15 0.00 -1.03 0.00 0.00 54.13 51.34 2krx s LEU 15 Cb -0.16 -1.97 -0.06 0.00 0.03 0.00 0.00 46.19 44.03 2krx s LEU 15 CO 0.11 -0.59 0.44 -1.61 0.23 0.00 0.00 176.35 174.92 2krx s GLU 16 N 1.36 3.95 0.24 1.70 2.02 -1.26 -3.18 118.70 123.52 2krx s GLU 16 Ca 0.05 0.44 -0.07 0.00 0.02 0.00 0.00 54.97 55.41 2krx s GLU 16 Cb -0.24 -3.18 0.24 0.00 0.10 0.00 0.00 34.13 31.04 2krx s GLU 16 CO 0.00 0.66 1.91 1.15 0.02 0.00 0.00 175.26 179.00 2krx h THR 17 N 3.54 1.22 0.46 3.63 2.02 -1.90 -3.16 112.91 118.72 2krx h THR 17 Ca -0.51 -0.42 -0.02 0.00 0.77 0.00 0.00 66.41 66.23 2krx h THR 17 Cb 1.21 -0.12 0.00 0.00 -1.74 0.00 0.00 68.15 67.51 2krx h THR 17 CO 0.62 0.22 -0.22 -0.55 0.37 0.00 0.00 175.52 175.97 2krx h ASN 18 N 1.23 -0.52 -1.73 4.18 7.08 -1.94 -3.45 115.58 120.42 2krx h ASN 18 Ca 0.34 0.02 -0.11 0.00 -3.08 0.00 0.00 56.30 53.47 2krx h ASN 18 Cb -0.12 0.14 -0.28 0.00 -2.08 0.00 0.00 38.32 35.98 2krx h ASN 18 CO -0.08 -0.16 -0.44 -1.58 -2.08 0.00 0.00 177.43 173.08 2krx s GLN 19 N -3.61 0.39 0.02 4.14 -0.44 -1.23 -5.14 119.66 113.79 2krx s GLN 19 Ca -0.09 0.61 -0.30 0.00 -2.50 0.00 0.00 55.36 53.08 2krx s GLN 19 Cb 0.01 -0.30 -0.05 0.00 -1.64 0.00 0.00 33.01 31.03 2krx s GLN 19 CO 0.27 -0.64 1.28 -2.14 0.50 0.00 0.00 175.29 174.56 2krx s PRO 20 N 2.60 4.35 0.00 1.67 0.02 -1.20 -4.44 135.00 138.01 2krx s PRO 20 Ca 0.14 1.84 0.00 0.00 0.02 0.00 0.00 61.00 63.00 2krx s PRO 20 Cb -0.15 -3.46 0.00 0.00 0.02 0.00 0.00 34.50 30.91 2krx s PRO 20 CO -0.17 -0.43 0.00 0.39 -0.33 0.00 0.00 177.00 176.47 2krx n GLU 21 N 4.71 0.00 -0.47 5.54 1.02 -1.25 -4.94 120.64 125.24 2krx n GLU 21 Ca 0.11 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.25 2krx n GLU 21 Cb 0.45 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.87 2krx n GLU 21 CO 0.00 0.00 0.00 1.04 1.18 0.00 0.00 177.13 179.35 2krx n GLN 22 N 0.00 0.00 -3.32 3.49 6.02 -1.26 -5.05 117.38 117.26 2krx n GLN 22 Ca 0.00 0.00 -0.38 0.00 -0.01 0.00 0.00 57.00 56.61 2krx n GLN 22 Cb 0.00 0.00 -0.06 0.00 1.02 0.00 0.00 30.24 31.20 2krx n GLN 22 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 2krx s PHE 23 N -2.65 3.61 0.12 1.08 -0.71 -1.26 -3.21 117.98 114.96 2krx s PHE 23 Ca 0.00 1.00 0.04 0.00 -1.04 0.00 0.00 56.93 56.93 2krx s PHE 23 Cb 0.00 -2.51 -0.04 0.00 -1.21 0.00 0.00 43.02 39.26 2krx s PHE 23 CO 0.00 0.32 -0.11 -0.48 -1.34 0.00 0.00 175.22 173.61 2krx s LEU 24 N 0.03 2.46 0.78 -1.99 2.34 -0.03 -4.90 118.68 117.36 2krx s LEU 24 Ca 0.27 -0.90 -0.10 0.00 0.06 0.00 0.00 54.13 53.46 2krx s LEU 24 Cb -0.16 -0.35 0.08 0.00 -0.56 0.00 0.00 46.19 45.20 2krx s LEU 24 CO 0.13 -0.28 1.12 -0.89 -1.06 0.00 0.00 176.35 175.37 2krx s THR 25 N -2.79 2.10 0.26 5.48 2.01 -1.26 0.06 115.64 121.50 2krx s THR 25 Ca 0.11 -0.11 -0.02 0.00 0.31 0.00 0.00 61.69 61.97 2krx s THR 25 Cb -0.01 -2.99 0.23 0.00 0.01 0.00 0.00 72.50 69.74 2krx s THR 25 CO 0.01 0.00 1.78 0.74 -0.69 0.00 0.00 174.62 176.46 2krx h THR 26 N -0.92 0.80 -0.13 -0.82 2.02 -1.33 -0.24 112.91 112.28 2krx h THR 26 Ca -0.45 -0.24 -0.02 0.00 0.77 0.00 0.00 66.41 66.47 2krx h THR 26 Cb 1.32 0.05 -0.00 0.00 -1.74 0.00 0.00 68.15 67.77 2krx h THR 26 CO 0.61 0.13 -0.01 0.40 0.37 0.00 0.00 175.52 177.02 2krx h ILE 27 N 0.69 1.26 -0.46 3.11 1.08 -1.93 0.69 117.51 121.95 2krx h ILE 27 Ca 0.44 -0.86 -0.06 0.00 -0.39 0.00 0.00 64.86 63.99 2krx h ILE 27 Cb 0.55 1.57 -0.02 0.00 -3.07 0.00 0.00 36.82 35.84 2krx h ILE 27 CO -0.32 0.25 0.02 -0.33 -0.69 0.00 0.00 178.15 177.08 2krx h GLU 28 N -0.03 0.74 -0.50 2.37 3.07 -1.83 -1.42 114.58 116.97 2krx h GLU 28 Ca 0.04 -0.18 -0.05 0.00 -0.50 0.00 0.00 59.36 58.67 2krx h GLU 28 Cb 0.38 -0.10 -0.02 0.00 -0.84 0.00 0.00 28.75 28.18 2krx h GLU 28 CO 0.01 0.73 0.13 1.25 -1.40 0.00 0.00 179.01 179.73 2krx h LEU 29 N 0.70 0.76 -0.09 1.33 5.85 -0.83 -0.81 115.31 122.23 2krx h LEU 29 Ca 0.14 -0.23 0.04 0.00 0.84 0.00 0.00 57.88 58.67 2krx h LEU 29 Cb 0.39 -0.20 -0.05 0.00 0.37 0.00 0.00 40.66 41.18 2krx h LEU 29 CO 0.01 0.79 -0.18 -0.07 -0.34 0.00 0.00 178.44 178.65 2krx h LEU 30 N 0.69 -0.55 -1.18 2.25 3.38 -0.36 0.14 115.31 119.68 2krx h LEU 30 Ca 0.16 0.09 -0.01 0.00 0.09 0.00 0.00 57.88 58.21 2krx h LEU 30 Cb 0.33 0.25 -0.04 0.00 0.09 0.00 0.00 40.66 41.29 2krx h LEU 30 CO 0.00 -0.24 0.42 -0.33 0.09 0.00 0.00 178.44 178.39 2krx h GLU 31 N -0.25 0.98 0.10 1.13 5.08 -1.08 0.27 114.58 120.82 2krx h GLU 31 Ca 0.08 -0.09 -0.01 0.00 -1.00 0.00 0.00 59.36 58.35 2krx h GLU 31 Cb 0.37 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2krx h GLU 31 CO -0.24 0.70 -0.05 -0.22 -1.00 0.00 0.00 179.01 178.20 2krx h LYS 32 N 1.00 -0.13 -0.78 2.33 3.64 -0.67 -2.69 116.57 119.27 2krx h LYS 32 Ca 0.26 0.01 -0.02 0.00 -1.27 0.00 0.00 60.65 59.63 2krx h LYS 32 Cb -0.02 0.03 -0.04 0.00 -0.41 0.00 0.00 32.23 31.79 2krx h LYS 32 CO -0.05 0.06 0.42 -0.07 -2.27 0.00 0.00 179.45 177.54 2krx h LEU 33 N -0.30 0.97 -1.09 5.20 3.38 -0.05 0.16 115.31 123.58 2krx h LEU 33 Ca -0.01 -0.08 0.01 0.00 0.09 0.00 0.00 57.88 57.88 2krx h LEU 33 Cb 0.25 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 40.71 2krx h LEU 33 CO 0.02 0.78 0.60 0.11 0.09 0.00 0.00 178.44 180.04 2krx h LYS 34 N 1.09 1.21 0.07 1.13 1.57 -0.44 0.40 116.57 121.60 2krx h LYS 34 Ca 0.27 -0.08 -0.23 0.00 -1.87 0.00 0.00 60.65 58.75 2krx h LYS 34 Cb 0.03 -0.27 0.02 0.00 0.08 0.00 0.00 32.23 32.09 2krx h LYS 34 CO -0.04 0.81 -0.93 0.78 -0.57 0.00 0.00 179.45 179.49 2krx h GLY 35 N 1.25 0.56 2.00 3.86 0.00 -1.02 -2.23 103.07 107.49 2krx h GLY 35 Ca 0.33 -1.13 -0.01 0.00 0.00 0.00 0.00 47.33 46.53 2krx h GLY 35 CO -0.07 1.00 -0.04 0.83 0.00 0.00 0.00 176.54 178.25 2krx h GLU 36 N 0.04 0.00 0.16 4.80 3.07 -0.47 -2.62 114.58 119.55 2krx h GLU 36 Ca -0.14 0.00 -0.34 0.00 -0.50 0.00 0.00 59.36 58.38 2krx h GLU 36 Cb 1.65 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.56 2krx h GLU 36 CO 0.18 0.04 -1.73 1.25 -1.40 0.00 0.00 179.01 177.35 2krx h LEU 37 N 0.00 0.52 -1.11 1.33 5.85 -0.20 -3.34 115.31 118.35 2krx h LEU 37 Ca -0.00 -0.81 -0.08 0.00 0.84 0.00 0.00 57.88 57.83 2krx h LEU 37 Cb 0.42 -0.17 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 2krx h LEU 37 CO 0.01 1.69 -0.37 1.05 -0.34 0.00 0.00 178.44 180.47 2krx h GLU 38 N 0.09 0.00 0.00 1.25 4.11 -1.17 -1.92 114.58 116.94 2krx h GLU 38 Ca -0.33 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.10 2krx h GLU 38 Cb 2.07 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.32 2krx h GLU 38 CO 0.16 0.37 0.00 0.36 0.07 0.00 0.00 179.01 179.97 2krx n LYS 39 N -3.70 0.11 -3.55 1.06 2.85 -1.01 -4.66 118.16 109.27 2krx n LYS 39 Ca -0.01 0.23 -0.38 0.00 -1.05 0.00 0.00 58.31 57.10 2krx n LYS 39 Cb 0.47 -1.67 -0.06 0.00 -0.65 0.00 0.00 35.03 33.11 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 -3.11 5.15 0.52 0.58 1.09 -0.72 -5.06 121.20 119.65 2krx s ILE 40 Ca 0.09 0.72 -0.22 0.00 -1.10 0.00 0.00 60.65 60.13 2krx s ILE 40 Cb 0.12 -3.66 -0.06 0.00 -1.06 0.00 0.00 42.46 37.81 2krx s ILE 40 CO 0.44 0.54 1.33 -0.44 -0.10 0.00 0.00 174.94 176.71 2krx s SER 41 N -0.74 5.48 0.31 3.58 0.01 -1.26 -4.83 113.70 116.24 2krx s SER 41 Ca 0.22 2.70 0.01 0.00 1.31 0.00 0.00 55.95 60.19 2krx s SER 41 Cb -0.15 -2.63 0.51 0.00 0.21 0.00 0.00 66.02 63.95 2krx s SER 41 CO 0.10 -1.43 1.89 0.15 0.41 0.00 0.00 173.24 174.37 2krx h PHE 42 N 1.64 0.79 0.00 2.43 3.57 -1.92 0.11 116.94 123.56 2krx h PHE 42 Ca -0.51 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 60.95 2krx h PHE 42 Cb 1.29 -0.24 0.00 0.00 2.79 0.00 0.00 35.95 39.78 2krx h PHE 42 CO 0.47 0.62 0.00 0.43 -2.23 0.00 0.00 178.31 177.61 2krx n SER 43 N -4.33 0.28 0.03 0.41 7.64 -1.26 -3.37 113.62 113.02 2krx n SER 43 Ca 0.04 0.53 0.11 0.00 1.01 0.00 0.00 58.87 60.57 2krx n SER 43 Cb 0.17 -0.61 -0.10 0.00 -1.01 0.00 0.00 64.21 62.67 2krx n SER 43 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2krx n ASP 44 N -1.77 0.36 -4.88 6.43 2.03 0.29 -4.92 116.55 114.09 2krx n ASP 44 Ca 0.06 0.05 -0.29 0.00 0.52 0.00 0.00 54.79 55.13 2krx n ASP 44 Cb 0.33 1.36 -0.02 0.00 -0.72 0.00 0.00 41.12 42.07 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 -4.68 3.73 0.36 -2.67 0.05 -0.56 -4.93 118.68 109.97 2krx s LEU 45 Ca -0.04 1.09 -0.25 0.00 0.05 0.00 0.00 54.13 54.97 2krx s LEU 45 Cb 0.13 -4.00 -0.13 0.00 -2.05 0.00 0.00 46.19 40.14 2krx s LEU 45 CO 0.86 -0.49 0.84 -2.65 -0.55 0.00 0.00 176.35 174.36 2krx n PRO 46 N -1.70 1.02 0.19 1.48 -0.02 -1.26 -4.85 135.00 129.86 2krx n PRO 46 Ca 0.02 0.36 0.06 0.00 -2.02 0.00 0.00 63.50 61.93 2krx n PRO 46 Cb 0.54 -1.73 0.56 0.00 -0.02 0.00 0.00 33.50 32.85 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 1.44 0.12 -1.19 2.45 5.85 -1.95 -0.85 115.31 121.18 2krx h LEU 47 Ca -0.40 -0.01 0.08 0.00 0.84 0.00 0.00 57.88 58.39 2krx h LEU 47 Cb 1.36 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 42.30 2krx h LEU 47 CO 0.57 0.13 0.57 -0.33 -0.34 0.00 0.00 178.44 179.03 2krx h GLU 48 N 0.14 0.91 0.00 1.25 4.39 -2.00 -0.35 114.58 118.92 2krx h GLU 48 Ca 0.04 -0.05 -0.10 0.00 0.34 0.00 0.00 59.36 59.58 2krx h GLU 48 Cb 0.06 -0.21 -0.01 0.00 -0.10 0.00 0.00 28.75 28.49 2krx h GLU 48 CO -0.00 0.60 -0.49 -0.07 -1.16 0.00 0.00 179.01 177.89 2krx h LEU 49 N 0.94 0.00 -0.67 1.33 3.38 -1.50 -2.40 115.31 116.38 2krx h LEU 49 Ca 0.39 0.00 -0.12 0.00 0.09 0.00 0.00 57.88 58.25 2krx h LEU 49 Cb 0.30 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 2krx h LEU 49 CO -0.16 0.49 -0.56 1.56 0.09 0.00 0.00 178.44 179.87 2krx h GLN 50 N 0.00 0.00 -0.20 1.13 4.20 -0.94 -2.85 115.11 116.46 2krx h GLN 50 Ca -0.00 0.00 -0.14 0.00 0.06 0.00 0.00 58.65 58.57 2krx h GLN 50 Cb 1.08 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.85 2krx h GLN 50 CO 0.06 0.56 -0.46 0.87 -0.67 0.00 0.00 178.83 179.19 2krx h LYS 51 N 0.00 0.50 -6.84 1.46 1.57 -0.70 -3.43 116.57 109.13 2krx h LYS 51 Ca -0.01 -0.28 -0.51 0.00 -1.87 0.00 0.00 60.65 57.99 2krx h LYS 51 Cb 1.12 0.02 0.03 0.00 0.08 0.00 0.00 32.23 33.47 2krx h LYS 51 CO 0.07 0.86 0.50 -0.51 -0.57 0.00 0.00 179.45 179.80 2krx s LEU 52 N -8.39 4.47 -0.09 2.94 1.43 -0.94 -4.96 118.68 113.13 2krx s LEU 52 Ca -0.07 2.33 0.03 0.00 -1.03 0.00 0.00 54.13 55.39 2krx s LEU 52 Cb 0.12 -3.71 -0.24 0.00 0.03 0.00 0.00 46.19 42.39 2krx s LEU 52 CO 0.82 -0.28 0.47 -0.67 0.23 0.00 0.00 176.35 176.92 2krx n ASP 53 N 0.94 1.50 -4.89 2.29 2.03 -1.26 -4.90 116.55 112.25 2krx n ASP 53 Ca -0.00 0.28 -0.35 0.00 0.52 0.00 0.00 54.79 55.24 2krx n ASP 53 Cb 0.45 -0.43 -0.05 0.00 -0.72 0.00 0.00 41.12 40.36 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 -6.55 6.40 0.09 1.67 0.01 -1.26 -5.03 113.70 109.04 2krx s SER 54 Ca -0.15 0.44 -0.22 0.00 1.31 0.00 0.00 55.95 57.33 2krx s SER 54 Cb 0.07 -2.05 -0.12 0.00 0.21 0.00 0.00 66.02 64.13 2krx s SER 54 CO 0.79 0.33 1.70 0.25 0.41 0.00 0.00 173.24 176.72 2krx h LEU 55 N 4.38 0.11 -1.20 2.44 5.85 -1.96 -2.07 115.31 122.87 2krx h LEU 55 Ca -0.52 -0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.23 2krx h LEU 55 Cb 1.21 -0.03 -0.06 0.00 0.37 0.00 0.00 40.66 42.15 2krx h LEU 55 CO 0.64 0.15 0.58 1.55 -0.34 0.00 0.00 178.44 181.01 2krx h PRO 56 N 0.07 0.87 -0.67 5.25 0.13 -1.96 -1.45 132.00 134.24 2krx h PRO 56 Ca 0.03 -0.05 -0.03 0.00 -0.87 0.00 0.00 66.00 65.08 2krx h PRO 56 Cb 0.06 -0.20 -0.03 0.00 0.13 0.00 0.00 31.00 30.96 2krx h PRO 56 CO -0.01 0.57 0.28 0.00 -0.23 0.00 0.00 178.00 178.62 2krx h ALA 57 N 1.55 1.23 0.25 -0.56 0.00 -1.89 0.80 119.26 120.64 2krx h ALA 57 Ca 0.41 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 2krx h ALA 57 Cb 0.39 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2krx h ALA 57 CO -0.18 0.57 -0.12 1.96 0.00 0.00 0.00 179.25 181.48 2krx h GLN 58 N 0.96 -0.33 -0.87 0.00 4.20 -0.59 -0.76 115.11 117.73 2krx h GLN 58 Ca 0.23 0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.94 2krx h GLN 58 Cb 0.16 0.07 -0.04 0.00 0.30 0.00 0.00 27.48 27.98 2krx h GLN 58 CO -0.02 -0.11 0.47 0.00 -0.67 0.00 0.00 178.83 178.50 2krx h ALA 59 N 0.20 1.11 -0.54 3.87 0.00 -1.13 -0.27 119.26 122.50 2krx h ALA 59 Ca -0.03 -0.13 -0.06 0.00 0.00 0.00 0.00 54.91 54.69 2krx h ALA 59 Cb 0.37 -0.35 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2krx h ALA 59 CO 0.06 0.62 0.11 0.37 0.00 0.00 0.00 179.25 180.41 2krx h GLN 60 N 1.21 0.87 -0.10 0.00 5.75 -0.78 -2.63 115.11 119.44 2krx h GLN 60 Ca 0.30 -0.22 -0.11 0.00 -0.15 0.00 0.00 58.65 58.48 2krx h GLN 60 Cb 0.03 -0.11 -0.01 0.00 1.07 0.00 0.00 27.48 28.46 2krx h GLN 60 CO -0.05 0.83 -0.42 0.45 -2.65 0.00 0.00 178.83 177.00 2krx h HIS 61 N 0.76 0.26 -0.18 3.99 3.86 -0.73 -2.30 115.15 120.81 2krx h HIS 61 Ca 0.17 -0.07 0.05 0.00 -1.16 0.00 0.00 60.37 59.36 2krx h HIS 61 Cb 0.37 -0.06 -0.06 0.00 1.06 0.00 0.00 27.41 28.72 2krx h HIS 61 CO 0.03 0.61 -0.19 -0.07 0.86 0.00 0.00 177.93 179.16 2krx h LEU 62 N 0.18 -0.60 -1.03 2.43 3.38 -0.74 -1.38 115.31 117.56 2krx h LEU 62 Ca 0.02 0.11 0.05 0.00 0.09 0.00 0.00 57.88 58.15 2krx h LEU 62 Cb 0.82 0.29 -0.06 0.00 0.09 0.00 0.00 40.66 41.79 2krx h LEU 62 CO 0.06 -0.24 0.65 0.40 0.09 0.00 0.00 178.44 179.41 2krx h ILE 63 N -0.22 1.14 -0.07 1.22 2.04 -1.12 -1.33 117.51 119.16 2krx h ILE 63 Ca 0.12 -0.42 -0.06 0.00 1.00 0.00 0.00 64.86 65.50 2krx h ILE 63 Cb 0.39 -0.19 0.00 0.00 -0.74 0.00 0.00 36.82 36.28 2krx h ILE 63 CO -0.31 0.22 -0.17 -0.78 0.00 0.00 0.00 178.15 177.11 2krx h ASP 64 N 1.22 0.28 0.00 1.72 3.58 -0.85 -3.38 116.42 118.99 2krx h ASP 64 Ca 0.41 -0.58 -0.19 0.00 0.42 0.00 0.00 57.03 57.09 2krx h ASP 64 Cb 0.07 -0.08 -0.04 0.00 1.72 0.00 0.00 39.33 41.00 2krx h ASP 64 CO -0.14 0.81 -2.19 1.07 -2.88 0.00 0.00 179.24 175.91 2krx n THR 65 N -4.58 0.70 -4.12 2.25 5.66 -0.58 -5.04 114.28 108.58 2krx n THR 65 Ca -0.08 -0.68 -0.16 0.00 -3.05 0.00 0.00 64.05 60.09 2krx n THR 65 Cb 0.40 -0.24 -0.05 0.00 -1.55 0.00 0.00 70.33 68.90 2krx n THR 65 CO 0.00 0.00 0.00 -1.20 -3.05 0.00 0.00 175.07 170.82 2krx n SER 66 N -2.50 -1.07 -3.34 1.09 7.64 -0.51 -5.10 113.62 109.83 2krx n SER 66 Ca -0.19 -2.90 -0.13 0.00 1.01 0.00 0.00 58.87 56.66 2krx n SER 66 Cb 0.87 2.11 -0.07 0.00 -1.01 0.00 0.00 64.21 66.10 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 2.34 0.27 -0.30 0.00 -1.05 -1.25 -4.79 118.70 113.93 2krx s GLU 68 Ca 0.10 -0.04 -0.09 0.00 -0.15 0.00 0.00 54.97 54.79 2krx s GLU 68 Cb -0.13 0.13 0.18 0.00 -0.44 0.00 0.00 34.13 33.86 2krx s GLU 68 CO -0.28 -0.11 0.86 -1.17 0.95 0.00 0.00 175.26 175.51 2krx s LEU 69 N -1.74 -0.85 -0.22 1.83 2.96 -0.61 -4.89 118.68 115.17 2krx s LEU 69 Ca 0.08 0.63 -0.29 0.00 -0.22 0.00 0.00 54.13 54.33 2krx s LEU 69 Cb -0.01 1.75 -0.02 0.00 0.50 0.00 0.00 46.19 48.41 2krx s LEU 69 CO -0.05 -0.16 1.56 -0.62 -1.32 0.00 0.00 176.35 175.76 2krx s ASP 70 N 2.85 6.47 -0.10 3.68 -1.08 -1.26 0.34 116.67 127.56 2krx s ASP 70 Ca 0.07 1.61 0.15 0.00 -0.52 0.00 0.00 52.55 53.86 2krx s ASP 70 Cb -0.12 -2.53 0.23 0.00 -1.46 0.00 0.00 42.92 39.04 2krx s ASP 70 CO -0.16 -1.18 1.12 1.33 0.52 0.00 0.00 175.17 176.79 2krx n VAL 71 N 6.26 1.68 0.00 1.11 0.24 -0.41 -4.95 118.33 122.25 2krx n VAL 71 Ca 0.18 -1.98 0.00 0.00 -2.04 0.00 0.00 64.34 60.50 2krx n VAL 71 Cb 0.45 -0.09 0.00 0.00 -1.47 0.00 0.00 33.84 32.73 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 -1.23 2.60 3.55 7.63 0.00 -1.04 -4.84 105.19 111.86 2krx n GLY 72 Ca 0.13 -1.26 -0.33 0.00 0.00 0.00 0.00 46.02 44.55 2krx n GLY 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2krx s ALA 73 N -2.00 1.65 0.00 4.61 0.00 -1.26 -1.01 121.76 123.75 2krx s ALA 73 Ca 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 51.96 51.61 2krx s ALA 73 Cb 0.00 -4.38 0.00 0.00 0.00 0.00 0.00 23.12 18.74 2krx s ALA 73 CO 0.00 -4.52 0.00 0.41 0.00 0.00 0.00 175.76 171.65 2krx n GLY 74 N 6.07 0.76 3.54 0.00 0.00 -1.26 -5.04 105.19 109.26 2krx n GLY 74 Ca 0.34 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.72 3.79 0.06 1.61 1.02 -0.18 -4.97 119.74 120.35 2krx s LYS 75 Ca 0.00 -0.44 0.02 0.00 0.02 0.00 0.00 55.97 55.57 2krx s LYS 75 Cb 0.00 -3.15 -0.03 0.00 -0.52 0.00 0.00 37.83 34.13 2krx s LYS 75 CO 0.00 0.13 -0.07 1.52 -0.92 0.00 0.00 175.35 176.01 2krx s TYR 76 N 0.73 0.72 -0.27 3.18 1.13 -1.26 -1.29 117.35 120.29 2krx s TYR 76 Ca 0.02 -0.67 -0.08 0.00 -1.41 0.00 0.00 57.07 54.93 2krx s TYR 76 Cb -0.14 -0.43 -0.02 0.00 -1.10 0.00 0.00 41.96 40.27 2krx s TYR 76 CO 0.02 -0.12 0.10 -1.17 -2.51 0.00 0.00 175.55 171.86 2krx s LEU 77 N -2.14 3.70 0.15 -3.49 2.96 0.15 -2.82 118.68 117.19 2krx s LEU 77 Ca -0.02 -0.37 0.08 0.00 -0.22 0.00 0.00 54.13 53.61 2krx s LEU 77 Cb -0.04 -1.94 -0.04 0.00 0.50 0.00 0.00 46.19 44.67 2krx s LEU 77 CO -0.02 -0.10 -0.18 0.00 -1.32 0.00 0.00 176.35 174.73 2krx s GLN 78 N 1.60 1.23 -0.17 1.98 1.03 -1.19 -1.57 119.66 122.57 2krx s GLN 78 Ca 0.05 -1.35 -0.18 0.00 0.04 0.00 0.00 55.36 53.92 2krx s GLN 78 Cb -0.16 -1.30 0.05 0.00 0.03 0.00 0.00 33.01 31.62 2krx s GLN 78 CO 0.04 0.27 0.50 1.67 -2.54 0.00 0.00 175.29 175.23 2krx s TRP 79 N -1.90 -0.53 -0.00 9.60 -2.14 -1.26 -1.83 118.94 120.87 2krx s TRP 79 Ca 0.13 1.25 -0.02 0.00 2.66 0.00 0.00 56.10 60.13 2krx s TRP 79 Cb -0.06 0.20 -0.00 0.00 -3.10 0.00 0.00 33.47 30.50 2krx s TRP 79 CO 0.06 -0.30 0.03 1.52 -2.66 0.00 0.00 176.95 175.60 2krx s TYR 80 N 0.04 0.04 0.16 1.66 1.13 -1.17 -4.85 117.35 114.37 2krx s TYR 80 Ca -0.02 -0.08 -0.20 0.00 -1.41 0.00 0.00 57.07 55.36 2krx s TYR 80 Cb -0.03 -0.04 -0.08 0.00 -1.10 0.00 0.00 41.96 40.70 2krx s TYR 80 CO 0.02 -0.09 0.67 0.00 -2.51 0.00 0.00 175.55 173.64 2krx s ALA 81 N -0.50 3.49 -0.38 9.51 0.00 -1.26 -2.00 121.76 130.61 2krx s ALA 81 Ca -0.06 0.13 -0.04 0.00 0.00 0.00 0.00 51.96 52.00 2krx s ALA 81 Cb -0.04 -2.76 0.08 0.00 0.00 0.00 0.00 23.12 20.41 2krx s ALA 81 CO -0.00 0.36 0.15 0.14 0.00 0.00 0.00 175.76 176.41 2krx s VAL 82 N -1.34 3.39 -0.12 0.00 -7.23 -1.22 -4.99 120.40 108.88 2krx s VAL 82 Ca 0.37 -1.71 -0.01 0.00 -1.81 0.00 0.00 61.98 58.82 2krx s VAL 82 Cb -0.18 -3.16 -0.02 0.00 0.56 0.00 0.00 36.38 33.58 2krx s VAL 82 CO 0.21 -0.47 -0.09 -0.13 -0.31 0.00 0.00 175.10 174.31 2krx s ARG 83 N 1.23 3.34 -0.28 4.82 0.52 -1.26 -4.83 118.95 122.49 2krx s ARG 83 Ca 0.03 -0.62 -0.02 0.00 -0.52 0.00 0.00 55.73 54.61 2krx s ARG 83 Cb -0.22 -2.70 0.01 0.00 0.52 0.00 0.00 34.95 32.56 2krx s ARG 83 CO -0.02 0.31 0.03 1.28 0.02 0.00 0.00 175.30 176.92 2krx n LEU 84 N 3.28 -7.53 0.00 2.53 4.32 -1.26 -5.08 117.00 113.27 2krx n LEU 84 Ca -0.18 1.50 0.00 0.00 -0.02 0.00 0.00 56.01 57.32 2krx n LEU 84 Cb 0.53 -3.25 0.00 0.00 -1.62 0.00 0.00 43.42 39.08 2krx n LEU 84 CO 0.31 -3.21 0.00 -1.84 -1.22 0.00 0.00 177.39 171.42 2krx n GLU 85 N 0.81 1.07 -2.40 3.23 0.28 -1.26 -5.13 120.64 117.24 2krx n GLU 85 Ca -0.06 0.00 -0.40 0.00 -0.16 0.00 0.00 57.16 56.54 2krx n GLU 85 Cb 0.09 0.00 -0.04 0.00 1.43 0.00 0.00 31.44 32.92 2krx n GLU 85 CO 0.00 0.00 0.00 -1.59 -0.16 0.00 0.00 177.13 175.38 2krx s LYS 86 N -1.35 4.54 -0.00 3.44 -2.85 -1.26 -4.99 119.74 117.27 2krx s LYS 86 Ca 0.00 1.88 -0.30 0.00 -1.00 0.00 0.00 55.97 56.55 2krx s LYS 86 Cb 0.00 -3.12 -0.04 0.00 -2.06 0.00 0.00 37.83 32.61 2krx s LYS 86 CO 0.00 0.10 1.18 -1.17 0.10 0.00 0.00 175.35 175.55 2krx s LEU 87 N -1.61 4.33 -1.31 2.77 2.96 -1.26 -4.95 118.68 119.61 2krx s LEU 87 Ca 0.46 1.88 -0.15 0.00 -0.22 0.00 0.00 54.13 56.10 2krx s LEU 87 Cb -0.33 -3.57 0.09 0.00 0.50 0.00 0.00 46.19 42.89 2krx s LEU 87 CO 0.43 -0.50 1.79 1.21 -1.32 0.00 0.00 176.35 177.95 2krx n GLU 88 N 4.53 3.20 -0.42 1.98 0.00 -1.26 -4.92 120.64 123.76 2krx n GLU 88 Ca 0.10 -3.28 0.06 0.00 0.00 0.00 0.00 57.16 54.03 2krx n GLU 88 Cb 0.47 -3.31 -0.01 0.00 0.00 0.00 0.00 31.44 28.59 2krx n GLU 88 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 177.13 177.85 2krx n HIS 89 N 6.92 -2.46 -1.93 4.31 8.25 -1.26 -3.48 115.22 125.57 2krx n HIS 89 Ca 0.46 0.53 -0.42 0.00 -0.26 0.00 0.00 57.72 58.03 2krx n HIS 89 Cb 0.43 -0.77 -0.00 0.00 1.12 0.00 0.00 29.99 30.76 2krx n HIS 89 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2krx n HIS 90 N -2.60 3.09 -2.50 4.41 8.25 -1.26 -4.92 115.22 119.68 2krx n HIS 90 Ca 0.00 -2.91 -0.41 0.00 -0.26 0.00 0.00 57.72 54.15 2krx n HIS 90 Cb 0.19 -2.26 -0.03 0.00 1.12 0.00 0.00 29.99 29.02 2krx n HIS 90 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2krx s HIS 91 N 1.63 2.25 0.18 4.41 5.04 -1.23 -4.99 115.29 122.58 2krx s HIS 91 Ca 0.47 -0.06 0.07 0.00 -1.54 0.00 0.00 55.06 54.01 2krx s HIS 91 Cb 0.13 -4.59 -0.04 0.00 0.04 0.00 0.00 32.58 28.13 2krx s HIS 91 CO -0.05 -2.08 0.03 -3.38 -2.34 0.00 0.00 174.74 166.92 2krx s HIS 92 N 5.98 2.90 0.04 3.88 -3.43 -1.26 -5.10 115.29 118.30 2krx s HIS 92 Ca 0.39 -0.12 -0.27 0.00 -0.80 0.00 0.00 55.06 54.26 2krx s HIS 92 Cb -0.08 -1.39 0.08 0.00 -1.43 0.00 0.00 32.58 29.76 2krx s HIS 92 CO 0.13 0.53 0.71 -3.38 -2.00 0.00 0.00 174.74 170.73 2krx s HIS 93 N -1.79 -0.52 -2.00 0.38 -3.43 -1.26 -5.29 115.29 101.37 2krx s HIS 93 Ca 0.29 0.56 0.12 0.00 -0.80 0.00 0.00 55.06 55.23 2krx s HIS 93 Cb -0.09 0.50 0.73 0.00 -1.43 0.00 0.00 32.58 32.29 2krx s HIS 93 CO 0.20 -0.68 1.16 -2.39 -2.00 0.00 0.00 174.74 171.03