#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 1.90 -1.59 0.03 -0.02 -1.26 -4.95 135.00 129.11 2krx n PRO 2 Ca 0.00 -2.33 -0.30 0.00 -2.02 0.00 0.00 63.50 58.84 2krx n PRO 2 Cb 0.00 -3.32 0.07 0.00 -0.02 0.00 0.00 33.50 30.23 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 5.23 4.89 1.33 2.55 1.01 -1.26 -5.06 116.67 125.36 2krx s ASP 3 Ca 0.60 1.40 -0.20 0.00 0.71 0.00 0.00 52.55 55.06 2krx s ASP 3 Cb 0.08 -2.20 0.30 0.00 1.01 0.00 0.00 42.92 42.11 2krx s ASP 3 CO 0.10 -1.73 0.86 -2.65 0.21 0.00 0.00 175.17 171.96 2krx n PRO 4 N -3.29 -3.74 -0.79 8.23 -0.02 -1.26 -5.01 135.00 129.12 2krx n PRO 4 Ca 0.07 -1.41 -0.30 0.00 -2.02 0.00 0.00 63.50 59.84 2krx n PRO 4 Cb 0.55 -1.56 0.18 0.00 -0.02 0.00 0.00 33.50 32.66 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 0.00 2.06 -0.14 2.45 2.34 -1.26 -4.88 118.68 119.26 2krx s LEU 5 Ca 0.61 1.79 -0.00 0.00 0.06 0.00 0.00 54.13 56.59 2krx s LEU 5 Cb -0.08 -4.04 0.09 0.00 -0.56 0.00 0.00 46.19 41.60 2krx s LEU 5 CO 0.49 -3.31 1.97 0.80 -1.06 0.00 0.00 176.35 175.23 2krx n MET 6 N -4.35 1.34 -0.76 1.48 0.00 -1.26 -4.75 117.12 108.83 2krx n MET 6 Ca 0.08 -0.67 0.00 0.00 -0.00 0.00 0.00 57.70 57.10 2krx n MET 6 Cb 0.53 -1.26 0.00 0.00 0.00 0.00 0.00 33.22 32.49 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 0.96 -0.58 -3.55 1.12 9.36 -1.26 -5.16 117.16 118.05 2krx n TYR 7 Ca 0.13 0.00 -0.10 0.00 3.32 0.00 0.00 57.90 61.25 2krx n TYR 7 Cb 0.54 0.00 -0.10 0.00 -0.63 0.00 0.00 39.34 39.15 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 -1.00 0.29 0.35 2.98 0.74 -1.26 -5.09 119.66 116.66 2krx s GLN 8 Ca 0.00 0.77 -0.26 0.00 0.05 0.00 0.00 55.36 55.92 2krx s GLN 8 Cb 0.00 -0.08 -0.09 0.00 1.10 0.00 0.00 33.01 33.94 2krx s GLN 8 CO 0.00 -0.40 1.05 -0.65 -0.55 0.00 0.00 175.29 174.74 2krx s GLN 9 N 2.54 4.39 0.55 1.67 -1.52 -1.26 -5.02 119.66 121.00 2krx s GLN 9 Ca 0.04 1.59 -0.18 0.00 -1.95 0.00 0.00 55.36 54.86 2krx s GLN 9 Cb -0.13 -2.81 -0.06 0.00 -0.22 0.00 0.00 33.01 29.79 2krx s GLN 9 CO -0.13 0.04 1.05 -0.51 -0.25 0.00 0.00 175.29 175.50 2krx s ASP 10 N -1.32 6.01 -0.29 5.90 1.01 -1.26 -4.82 116.67 121.90 2krx s ASP 10 Ca 0.52 1.87 -0.08 0.00 0.71 0.00 0.00 52.55 55.57 2krx s ASP 10 Cb -0.25 -2.54 -0.01 0.00 1.01 0.00 0.00 42.92 41.12 2krx s ASP 10 CO 0.32 -1.01 0.10 0.54 0.21 0.00 0.00 175.17 175.33 2krx s ASN 11 N -2.45 5.28 -0.18 0.27 6.03 -1.26 -2.51 114.94 120.12 2krx s ASN 11 Ca 0.65 -0.47 -0.09 0.00 -1.03 0.00 0.00 52.86 51.92 2krx s ASN 11 Cb -0.16 -1.94 -0.05 0.00 -3.03 0.00 0.00 41.25 36.07 2krx s ASN 11 CO 0.30 -0.14 0.12 -0.36 -2.03 0.00 0.00 177.10 174.99 2krx s PHE 12 N 1.58 3.42 -0.58 1.54 0.08 -0.31 -4.65 117.98 119.07 2krx s PHE 12 Ca 0.05 0.34 -0.24 0.00 0.12 0.00 0.00 56.93 57.19 2krx s PHE 12 Cb -0.16 -2.10 0.05 0.00 -0.57 0.00 0.00 43.02 40.23 2krx s PHE 12 CO 0.04 0.36 0.96 0.08 -0.10 0.00 0.00 175.22 176.56 2krx s VAL 13 N 0.07 4.36 -0.11 -0.44 1.01 -1.26 -2.12 120.40 121.91 2krx s VAL 13 Ca 0.09 0.17 -0.00 0.00 0.00 0.00 0.00 61.98 62.24 2krx s VAL 13 Cb -0.11 -4.58 -0.02 0.00 0.00 0.00 0.00 36.38 31.67 2krx s VAL 13 CO -0.01 -1.20 -0.08 -0.69 0.00 0.00 0.00 175.10 173.13 2krx s VAL 14 N 4.02 3.53 -0.13 2.92 1.01 -1.21 -3.51 120.40 127.02 2krx s VAL 14 Ca 0.29 -0.52 0.01 0.00 0.00 0.00 0.00 61.98 61.77 2krx s VAL 14 Cb -0.13 -2.48 -0.00 0.00 0.00 0.00 0.00 36.38 33.77 2krx s VAL 14 CO 0.18 0.55 -0.18 -0.76 0.00 0.00 0.00 175.10 174.89 2krx s LEU 15 N -0.16 2.40 0.27 3.92 1.43 -1.23 -4.12 118.68 121.18 2krx s LEU 15 Ca 0.01 -0.46 0.11 0.00 -1.03 0.00 0.00 54.13 52.76 2krx s LEU 15 Cb -0.13 -1.52 -0.05 0.00 0.03 0.00 0.00 46.19 44.52 2krx s LEU 15 CO 0.03 0.13 -0.11 -1.61 0.23 0.00 0.00 176.35 175.02 2krx s GLU 16 N 0.53 1.96 -0.03 1.70 2.02 -1.25 -4.23 118.70 119.39 2krx s GLU 16 Ca -0.11 -1.59 -0.26 0.00 0.02 0.00 0.00 54.97 53.03 2krx s GLU 16 Cb -0.16 -1.96 -0.21 0.00 0.10 0.00 0.00 34.13 31.90 2krx s GLU 16 CO 0.04 0.35 1.22 1.15 0.02 0.00 0.00 175.26 178.04 2krx h THR 17 N 2.15 1.41 -0.10 3.63 2.02 -1.98 -3.38 112.91 116.66 2krx h THR 17 Ca -0.42 -1.24 -0.03 0.00 0.77 0.00 0.00 66.41 65.48 2krx h THR 17 Cb 1.25 2.25 -0.00 0.00 -1.74 0.00 0.00 68.15 69.91 2krx h THR 17 CO 0.60 0.32 -0.05 0.78 0.37 0.00 0.00 175.52 177.54 2krx h ASN 18 N -0.54 0.21 -4.44 4.18 4.21 -1.97 -3.44 115.58 113.79 2krx h ASN 18 Ca -0.00 -0.42 -0.32 0.00 1.21 0.00 0.00 56.30 56.77 2krx h ASN 18 Cb 0.53 -0.06 -0.24 0.00 -1.12 0.00 0.00 38.32 37.44 2krx h ASN 18 CO 0.00 0.58 -0.75 -1.10 -1.29 0.00 0.00 177.43 174.87 2krx s GLN 19 N -4.54 0.58 0.02 0.81 -0.21 -1.26 -5.13 119.66 109.93 2krx s GLN 19 Ca -0.15 -0.61 -0.30 0.00 0.02 0.00 0.00 55.36 54.32 2krx s GLN 19 Cb 0.04 -0.45 -0.05 0.00 1.00 0.00 0.00 33.01 33.54 2krx s GLN 19 CO 0.71 0.10 1.31 -2.14 -2.12 0.00 0.00 175.29 173.16 2krx s PRO 20 N -1.11 4.34 0.23 2.91 0.02 -1.26 -3.95 135.00 136.17 2krx s PRO 20 Ca -0.04 1.87 0.11 0.00 0.02 0.00 0.00 61.00 62.96 2krx s PRO 20 Cb -0.07 -3.47 -0.05 0.00 0.02 0.00 0.00 34.50 30.93 2krx s PRO 20 CO 0.00 -0.45 -0.20 -2.00 -0.33 0.00 0.00 177.00 174.02 2krx s GLU 21 N 1.85 1.53 -0.01 5.54 2.12 -1.26 -4.99 118.70 123.46 2krx s GLU 21 Ca 0.61 -1.62 -0.03 0.00 0.36 0.00 0.00 54.97 54.29 2krx s GLU 21 Cb -0.30 -1.64 -0.01 0.00 0.26 0.00 0.00 34.13 32.43 2krx s GLU 21 CO 0.27 0.32 -0.06 1.04 -0.54 0.00 0.00 175.26 176.29 2krx n GLN 22 N -0.19 0.10 -3.54 4.30 6.02 -1.26 -4.65 117.38 118.16 2krx n GLN 22 Ca -0.09 0.04 -0.15 0.00 -0.01 0.00 0.00 57.00 56.79 2krx n GLN 22 Cb 0.58 -0.51 -0.05 0.00 1.02 0.00 0.00 30.24 31.28 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 -1.55 -0.52 0.15 1.08 -0.71 -1.26 -3.35 117.98 111.82 2krx s PHE 23 Ca -0.05 0.67 -0.13 0.00 -1.04 0.00 0.00 56.93 56.37 2krx s PHE 23 Cb 0.01 0.39 0.01 0.00 -1.21 0.00 0.00 43.02 42.23 2krx s PHE 23 CO 0.08 -0.66 0.38 -0.48 -1.34 0.00 0.00 175.22 173.20 2krx s LEU 24 N -1.81 0.61 0.77 -1.99 2.34 -0.90 -4.95 118.68 112.74 2krx s LEU 24 Ca -0.06 -0.59 -0.12 0.00 0.06 0.00 0.00 54.13 53.42 2krx s LEU 24 Cb -0.01 1.63 0.05 0.00 -0.56 0.00 0.00 46.19 47.31 2krx s LEU 24 CO 0.01 -0.91 1.15 0.42 -1.06 0.00 0.00 176.35 175.95 2krx s THR 25 N -3.88 2.61 0.27 5.48 -4.23 -1.26 -1.16 115.64 113.47 2krx s THR 25 Ca 0.10 0.20 0.00 0.00 -1.18 0.00 0.00 61.69 60.81 2krx s THR 25 Cb 0.02 -3.20 0.26 0.00 1.34 0.00 0.00 72.50 70.92 2krx s THR 25 CO -0.05 -0.26 1.70 0.74 -0.54 0.00 0.00 174.62 176.21 2krx h THR 26 N -0.89 0.53 -0.54 3.99 2.02 -1.81 0.01 112.91 116.22 2krx h THR 26 Ca -0.46 -0.14 -0.12 0.00 0.77 0.00 0.00 66.41 66.47 2krx h THR 26 Cb 1.30 0.10 -0.02 0.00 -1.74 0.00 0.00 68.15 67.79 2krx h THR 26 CO 0.65 0.07 -0.12 0.40 0.37 0.00 0.00 175.52 176.90 2krx h ILE 27 N 0.39 1.27 -0.26 3.11 1.08 -1.92 -1.23 117.51 119.95 2krx h ILE 27 Ca 0.50 -1.28 -0.18 0.00 -0.39 0.00 0.00 64.86 63.51 2krx h ILE 27 Cb 0.88 0.98 0.00 0.00 -3.07 0.00 0.00 36.82 35.61 2krx h ILE 27 CO -0.50 0.45 -0.54 -0.33 -0.69 0.00 0.00 178.15 176.55 2krx h GLU 28 N 0.91 0.83 -0.62 2.37 5.08 -1.71 -2.28 114.58 119.17 2krx h GLU 28 Ca 0.14 -0.54 -0.03 0.00 -1.00 0.00 0.00 59.36 57.93 2krx h GLU 28 Cb 0.69 0.07 -0.03 0.00 0.50 0.00 0.00 28.75 29.98 2krx h GLU 28 CO 0.05 1.17 0.28 1.25 -1.00 0.00 0.00 179.01 180.76 2krx h LEU 29 N 0.60 0.79 0.31 1.33 5.85 -0.92 -0.69 115.31 122.59 2krx h LEU 29 Ca 0.01 -0.09 0.00 0.00 0.84 0.00 0.00 57.88 58.64 2krx h LEU 29 Cb 1.15 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.95 2krx h LEU 29 CO 0.12 0.69 -0.43 -0.07 -0.34 0.00 0.00 178.44 178.41 2krx h LEU 30 N 0.87 -1.21 -1.01 2.25 3.38 -1.00 0.51 115.31 119.10 2krx h LEU 30 Ca 0.21 0.11 0.07 0.00 0.09 0.00 0.00 57.88 58.37 2krx h LEU 30 Cb 0.12 0.42 -0.07 0.00 0.09 0.00 0.00 40.66 41.22 2krx h LEU 30 CO -0.03 -0.55 0.65 -0.33 0.09 0.00 0.00 178.44 178.27 2krx h GLU 31 N -0.80 1.12 -0.16 1.13 4.39 -0.94 0.28 114.58 119.60 2krx h GLU 31 Ca -0.02 -0.07 -0.02 0.00 0.34 0.00 0.00 59.36 59.60 2krx h GLU 31 Cb 0.74 -0.25 -0.01 0.00 -0.10 0.00 0.00 28.75 29.13 2krx h GLU 31 CO -0.13 0.74 0.03 -0.22 -1.16 0.00 0.00 179.01 178.27 2krx h LYS 32 N 1.15 0.26 -0.09 2.33 3.64 -0.94 -2.48 116.57 120.43 2krx h LYS 32 Ca 0.44 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.74 2krx h LYS 32 Cb 0.22 -0.03 -0.00 0.00 -0.41 0.00 0.00 32.23 32.00 2krx h LYS 32 CO -0.19 0.43 -0.02 -0.07 -2.27 0.00 0.00 179.45 177.32 2krx h LEU 33 N 0.05 0.18 -1.80 5.20 3.38 -0.12 -2.82 115.31 119.38 2krx h LEU 33 Ca 0.05 -0.37 -0.03 0.00 0.09 0.00 0.00 57.88 57.62 2krx h LEU 33 Cb 0.29 -0.05 -0.00 0.00 0.09 0.00 0.00 40.66 40.99 2krx h LEU 33 CO 0.00 0.51 -0.15 0.07 0.09 0.00 0.00 178.44 178.96 2krx h LYS 34 N -0.14 0.00 -0.15 1.13 2.10 -0.54 0.46 116.57 119.43 2krx h LYS 34 Ca 0.02 0.00 -0.11 0.00 -2.00 0.00 0.00 60.65 58.57 2krx h LYS 34 Cb 0.43 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.76 2krx h LYS 34 CO 0.01 0.15 -0.32 0.78 -2.00 0.00 0.00 179.45 178.07 2krx h GLY 35 N 0.75 0.52 1.95 0.07 0.00 -1.35 0.52 103.07 105.53 2krx h GLY 35 Ca -0.00 -0.63 0.00 0.00 0.00 0.00 0.00 47.33 46.70 2krx h GLY 35 CO 0.02 0.57 -0.04 0.83 0.00 0.00 0.00 176.54 177.91 2krx h GLU 36 N 0.09 0.00 0.03 4.80 5.08 -1.18 -2.82 114.58 120.58 2krx h GLU 36 Ca 0.00 0.00 -0.26 0.00 -1.00 0.00 0.00 59.36 58.10 2krx h GLU 36 Cb 0.93 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.19 2krx h GLU 36 CO 0.07 0.00 -1.05 1.25 -1.00 0.00 0.00 179.01 178.28 2krx h LEU 37 N 0.00 0.73 -0.88 1.33 5.85 -0.05 -2.81 115.31 119.49 2krx h LEU 37 Ca 0.00 -0.61 -0.12 0.00 0.84 0.00 0.00 57.88 57.99 2krx h LEU 37 Cb 0.93 -0.22 -0.01 0.00 0.37 0.00 0.00 40.66 41.72 2krx h LEU 37 CO 0.00 1.42 -0.53 1.05 -0.34 0.00 0.00 178.44 180.04 2krx h GLU 38 N 0.29 0.09 0.00 1.25 4.11 -0.82 -1.94 114.58 117.56 2krx h GLU 38 Ca -0.12 -0.05 0.00 0.00 0.07 0.00 0.00 59.36 59.26 2krx h GLU 38 Cb 1.71 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.96 2krx h GLU 38 CO 0.19 0.59 0.00 0.36 0.07 0.00 0.00 179.01 180.23 2krx n LYS 39 N -3.92 0.13 -2.88 1.06 2.85 -1.07 -4.80 118.16 109.53 2krx n LYS 39 Ca -0.02 0.11 -0.37 0.00 -1.05 0.00 0.00 58.31 56.99 2krx n LYS 39 Cb 0.55 -1.65 -0.06 0.00 -0.65 0.00 0.00 35.03 33.21 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 -3.05 4.32 0.41 0.58 1.09 -0.73 -5.03 121.20 118.79 2krx s ILE 40 Ca 0.12 1.68 -0.25 0.00 -1.10 0.00 0.00 60.65 61.10 2krx s ILE 40 Cb 0.16 -3.99 -0.08 0.00 -1.06 0.00 0.00 42.46 37.48 2krx s ILE 40 CO 0.56 0.20 1.22 -0.44 -0.10 0.00 0.00 174.94 176.37 2krx s SER 41 N -1.58 6.37 0.38 3.58 0.01 -1.26 -4.91 113.70 116.30 2krx s SER 41 Ca 0.47 2.45 0.28 0.00 1.31 0.00 0.00 55.95 60.45 2krx s SER 41 Cb -0.19 -2.62 1.20 0.00 0.21 0.00 0.00 66.02 64.62 2krx s SER 41 CO 0.24 -0.79 1.83 0.15 0.41 0.00 0.00 173.24 175.08 2krx h PHE 42 N 2.53 0.00 -0.01 2.43 3.57 -1.94 -1.22 116.94 122.31 2krx h PHE 42 Ca -0.49 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.01 2krx h PHE 42 Cb 1.24 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.98 2krx h PHE 42 CO 0.54 0.00 -0.27 -1.13 -2.23 0.00 0.00 178.31 175.21 2krx n SER 43 N -2.57 1.03 -0.03 0.41 3.41 -1.26 -4.20 113.62 110.41 2krx n SER 43 Ca 0.01 -0.88 -0.02 0.00 -0.26 0.00 0.00 58.87 57.72 2krx n SER 43 Cb 0.23 0.15 -0.07 0.00 -0.26 0.00 0.00 64.21 64.27 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 -0.67 2.95 -4.79 4.04 9.92 -0.50 -5.00 116.55 122.51 2krx n ASP 44 Ca 0.12 0.00 -0.33 0.00 -0.53 0.00 0.00 54.79 54.05 2krx n ASP 44 Cb 0.35 0.88 0.02 0.00 -0.64 0.00 0.00 41.12 41.72 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 -4.37 3.49 0.52 0.64 0.05 -0.98 -4.98 118.68 113.05 2krx s LEU 45 Ca -0.04 1.89 -0.20 0.00 0.05 0.00 0.00 54.13 55.83 2krx s LEU 45 Cb 0.03 -4.54 -0.09 0.00 -2.05 0.00 0.00 46.19 39.55 2krx s LEU 45 CO 0.35 -1.28 0.76 -2.65 -0.55 0.00 0.00 176.35 172.98 2krx n PRO 46 N -2.06 0.82 0.05 1.48 -0.02 -1.26 -4.81 135.00 129.21 2krx n PRO 46 Ca 0.09 0.31 0.04 0.00 -2.02 0.00 0.00 63.50 61.92 2krx n PRO 46 Cb 0.52 -1.88 0.44 0.00 -0.02 0.00 0.00 33.50 32.57 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 0.69 0.37 -1.20 2.45 5.85 -1.95 -0.63 115.31 120.89 2krx h LEU 47 Ca -0.45 -0.02 0.06 0.00 0.84 0.00 0.00 57.88 58.31 2krx h LEU 47 Cb 1.38 -0.09 -0.06 0.00 0.37 0.00 0.00 40.66 42.26 2krx h LEU 47 CO 0.51 0.31 0.56 -0.33 -0.34 0.00 0.00 178.44 179.15 2krx h GLU 48 N 0.43 0.94 -0.03 1.25 5.08 -2.00 -1.39 114.58 118.86 2krx h GLU 48 Ca 0.11 -0.06 -0.15 0.00 -1.00 0.00 0.00 59.36 58.26 2krx h GLU 48 Cb 0.03 -0.21 -0.02 0.00 0.50 0.00 0.00 28.75 29.05 2krx h GLU 48 CO -0.02 0.62 -0.68 -0.07 -1.00 0.00 0.00 179.01 177.87 2krx h LEU 49 N 0.97 0.15 -1.67 1.33 3.38 -1.47 -2.08 115.31 115.92 2krx h LEU 49 Ca 0.37 -0.10 -0.04 0.00 0.09 0.00 0.00 57.88 58.21 2krx h LEU 49 Cb 0.20 -0.04 -0.01 0.00 0.09 0.00 0.00 40.66 40.90 2krx h LEU 49 CO -0.13 0.78 -0.18 1.56 0.09 0.00 0.00 178.44 180.56 2krx h GLN 50 N 0.09 0.00 0.00 1.13 4.20 -0.94 -2.10 115.11 117.49 2krx h GLN 50 Ca -0.01 0.00 -0.19 0.00 0.06 0.00 0.00 58.65 58.51 2krx h GLN 50 Cb 1.21 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 28.96 2krx h GLN 50 CO 0.10 0.18 -1.03 0.87 -0.67 0.00 0.00 178.83 178.27 2krx h LYS 51 N 0.00 0.00 -6.50 1.46 1.57 -1.02 -3.43 116.57 108.64 2krx h LYS 51 Ca -0.00 0.00 -0.56 0.00 -1.87 0.00 0.00 60.65 58.21 2krx h LYS 51 Cb 0.34 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.59 2krx h LYS 51 CO 0.02 0.68 1.08 -0.51 -0.57 0.00 0.00 179.45 180.16 2krx s LEU 52 N -6.41 3.55 0.38 2.94 1.43 -0.79 -4.87 118.68 114.91 2krx s LEU 52 Ca 0.00 0.74 0.16 0.00 -1.03 0.00 0.00 54.13 54.00 2krx s LEU 52 Cb 0.09 -3.46 0.78 0.00 0.03 0.00 0.00 46.19 43.63 2krx s LEU 52 CO 0.80 -1.50 1.82 -0.78 0.23 0.00 0.00 176.35 176.92 2krx h ASP 53 N 10.87 0.00 -3.30 2.29 3.58 -1.85 -3.43 116.42 124.58 2krx h ASP 53 Ca -0.27 0.00 -0.58 0.00 0.42 0.00 0.00 57.03 56.59 2krx h ASP 53 Cb 1.11 0.00 -0.09 0.00 1.72 0.00 0.00 39.33 42.06 2krx h ASP 53 CO 1.10 0.36 -0.27 -0.44 -2.88 0.00 0.00 179.24 177.11 2krx s SER 54 N -6.73 6.50 0.11 2.28 0.01 -1.26 -5.00 113.70 109.62 2krx s SER 54 Ca -0.02 0.59 -0.20 0.00 1.31 0.00 0.00 55.95 57.63 2krx s SER 54 Cb 0.13 -2.21 -0.07 0.00 0.21 0.00 0.00 66.02 64.08 2krx s SER 54 CO 0.70 0.07 1.72 0.25 0.41 0.00 0.00 173.24 176.39 2krx h LEU 55 N 6.70 0.26 -1.17 2.44 5.85 -1.97 -2.72 115.31 124.70 2krx h LEU 55 Ca -0.41 -0.07 0.09 0.00 0.84 0.00 0.00 57.88 58.33 2krx h LEU 55 Cb 1.17 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 42.07 2krx h LEU 55 CO 0.76 0.26 0.58 1.55 -0.34 0.00 0.00 178.44 181.25 2krx h PRO 56 N 0.24 0.89 -0.87 5.25 0.13 -1.97 -1.81 132.00 133.87 2krx h PRO 56 Ca 0.07 -0.05 -0.03 0.00 -0.87 0.00 0.00 66.00 65.12 2krx h PRO 56 Cb 0.05 -0.20 -0.04 0.00 0.13 0.00 0.00 31.00 30.94 2krx h PRO 56 CO -0.01 0.59 0.43 0.00 -0.23 0.00 0.00 178.00 178.78 2krx h ALA 57 N 1.55 1.12 0.04 -0.56 0.00 -1.91 0.40 119.26 119.90 2krx h ALA 57 Ca 0.42 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.17 2krx h ALA 57 Cb 0.39 -0.35 0.00 0.00 0.00 0.00 0.00 17.79 17.83 2krx h ALA 57 CO -0.18 0.67 -0.02 1.96 0.00 0.00 0.00 179.25 181.68 2krx h GLN 58 N 1.24 -0.05 -0.65 0.00 4.20 -1.04 0.31 115.11 119.11 2krx h GLN 58 Ca 0.30 0.00 -0.04 0.00 0.06 0.00 0.00 58.65 58.97 2krx h GLN 58 Cb 0.10 0.01 -0.03 0.00 0.30 0.00 0.00 27.48 27.86 2krx h GLN 58 CO -0.04 0.00 0.24 0.00 -0.67 0.00 0.00 178.83 178.37 2krx h ALA 59 N 0.86 1.20 -0.56 3.87 0.00 -1.15 -2.34 119.26 121.14 2krx h ALA 59 Ca -0.01 -0.18 -0.08 0.00 0.00 0.00 0.00 54.91 54.65 2krx h ALA 59 Cb 0.08 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.59 2krx h ALA 59 CO 0.01 0.57 0.06 0.37 0.00 0.00 0.00 179.25 180.26 2krx h GLN 60 N 0.94 0.96 -0.92 0.00 -0.00 -0.71 -1.87 115.11 113.50 2krx h GLN 60 Ca 0.22 -0.28 0.10 0.00 -0.00 0.00 0.00 58.65 58.69 2krx h GLN 60 Cb 0.21 -0.10 -0.07 0.00 0.00 0.00 0.00 27.48 27.52 2krx h GLN 60 CO -0.02 0.93 0.59 1.25 0.00 0.00 0.00 178.83 181.59 2krx h HIS 61 N 0.85 1.00 0.71 3.99 2.76 -0.42 0.21 115.15 124.24 2krx h HIS 61 Ca 0.17 0.03 -0.03 0.00 -2.20 0.00 0.00 60.37 58.33 2krx h HIS 61 Cb 0.46 -0.32 0.01 0.00 1.55 0.00 0.00 27.41 29.11 2krx h HIS 61 CO 0.03 0.45 -0.34 -0.07 -1.30 0.00 0.00 177.93 176.70 2krx h LEU 62 N 0.91 -0.80 -1.23 0.26 3.38 -1.07 -2.32 115.31 114.44 2krx h LEU 62 Ca 0.43 -0.00 0.24 0.00 0.09 0.00 0.00 57.88 58.64 2krx h LEU 62 Cb 0.43 0.21 -0.10 0.00 0.09 0.00 0.00 40.66 41.29 2krx h LEU 62 CO -0.19 -0.48 0.63 0.40 0.09 0.00 0.00 178.44 178.89 2krx h ILE 63 N -1.11 0.59 0.15 1.22 2.04 -0.51 -0.83 117.51 119.06 2krx h ILE 63 Ca -0.10 -0.18 -0.01 0.00 1.00 0.00 0.00 64.86 65.58 2krx h ILE 63 Cb 0.76 0.03 0.00 0.00 -0.74 0.00 0.00 36.82 36.86 2krx h ILE 63 CO 0.16 0.09 -0.07 -0.78 0.00 0.00 0.00 178.15 177.55 2krx h ASP 64 N 0.52 -0.17 0.00 1.72 3.58 -0.55 -3.44 116.42 118.07 2krx h ASP 64 Ca 0.59 -0.33 0.00 0.00 0.42 0.00 0.00 57.03 57.70 2krx h ASP 64 Cb 1.27 0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.37 2krx h ASP 64 CO -0.33 0.40 0.00 1.07 -2.88 0.00 0.00 179.24 177.50 2krx n THR 65 N -4.90 0.00 -4.40 2.25 5.66 -0.89 -5.08 114.28 106.92 2krx n THR 65 Ca -0.07 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.64 2krx n THR 65 Cb 0.25 1.56 -0.17 0.00 -1.55 0.00 0.00 70.33 70.42 2krx n THR 65 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2krx s SER 66 N 0.00 2.46 -0.31 1.09 0.01 -0.33 -5.02 113.70 111.59 2krx s SER 66 Ca 0.00 -0.43 -0.01 0.00 1.31 0.00 0.00 55.95 56.82 2krx s SER 66 Cb 0.00 -1.09 0.10 0.00 0.21 0.00 0.00 66.02 65.24 2krx s SER 66 CO 0.00 0.01 0.09 0.00 0.41 0.00 0.00 173.24 173.75 2krx s GLU 68 N 1.59 0.18 -0.24 0.00 0.41 -1.26 -5.08 118.70 114.30 2krx s GLU 68 Ca 0.10 0.42 -0.03 0.00 -0.41 0.00 0.00 54.97 55.05 2krx s GLU 68 Cb -0.17 0.25 0.13 0.00 -1.78 0.00 0.00 34.13 32.56 2krx s GLU 68 CO -0.24 -0.08 0.40 -1.17 -0.49 0.00 0.00 175.26 173.67 2krx s LEU 69 N 2.39 -0.69 -0.78 1.80 2.96 -1.26 -5.04 118.68 118.06 2krx s LEU 69 Ca -0.01 0.33 -0.21 0.00 -0.22 0.00 0.00 54.13 54.02 2krx s LEU 69 Cb -0.05 1.21 0.10 0.00 0.50 0.00 0.00 46.19 47.95 2krx s LEU 69 CO -0.16 -0.29 1.04 -0.62 -1.32 0.00 0.00 176.35 175.00 2krx s ASP 70 N 2.57 6.37 0.25 3.68 2.15 -1.26 -4.16 116.67 126.28 2krx s ASP 70 Ca 0.12 -1.46 0.23 0.00 0.43 0.00 0.00 52.55 51.88 2krx s ASP 70 Cb -0.15 -2.41 0.13 0.00 -0.30 0.00 0.00 42.92 40.18 2krx s ASP 70 CO -0.16 -1.28 1.22 -0.37 -0.17 0.00 0.00 175.17 174.41 2krx h VAL 71 N 5.95 0.00 -0.06 1.11 -1.51 -1.93 -3.50 116.25 116.31 2krx h VAL 71 Ca -0.09 -0.94 0.00 0.00 -1.23 0.00 0.00 66.70 64.44 2krx h VAL 71 Cb 1.05 1.57 0.00 0.00 -2.13 0.00 0.00 31.29 31.78 2krx h VAL 71 CO 1.16 0.00 0.00 0.61 -1.23 0.00 0.00 177.57 178.11 2krx n GLY 72 N 1.18 -0.11 2.84 5.19 0.00 -1.24 -4.90 105.19 108.14 2krx n GLY 72 Ca 0.01 -1.00 -0.07 0.00 0.00 0.00 0.00 46.02 44.97 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 4.40 -0.10 -0.82 4.61 0.00 -1.26 -1.14 120.51 126.20 2krx n ALA 73 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.55 2krx n ALA 73 Cb 0.00 -1.63 0.00 0.00 0.00 0.00 0.00 19.45 17.82 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 0.42 0.75 3.58 0.00 0.00 -1.26 -5.03 105.19 103.65 2krx n GLY 74 Ca -0.07 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.69 2krx n GLY 74 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2krx s LYS 75 N -0.18 1.89 -0.00 1.61 -2.85 -0.29 -5.06 119.74 114.85 2krx s LYS 75 Ca 0.00 -2.05 0.01 0.00 -1.00 0.00 0.00 55.97 52.93 2krx s LYS 75 Cb 0.00 -1.54 -0.00 0.00 -2.06 0.00 0.00 37.83 34.22 2krx s LYS 75 CO 0.00 -0.03 -0.03 0.71 0.10 0.00 0.00 175.35 176.10 2krx s TYR 76 N -2.77 0.30 -0.13 1.78 2.02 -1.26 -3.71 117.35 113.57 2krx s TYR 76 Ca 0.35 -0.06 0.01 0.00 -0.37 0.00 0.00 57.07 57.00 2krx s TYR 76 Cb 0.08 -0.19 -0.01 0.00 -0.40 0.00 0.00 41.96 41.44 2krx s TYR 76 CO 0.17 -0.01 -0.16 -1.17 -1.57 0.00 0.00 175.55 172.82 2krx s LEU 77 N -0.06 2.52 0.11 -1.29 2.96 -1.26 -4.28 118.68 117.37 2krx s LEU 77 Ca 0.01 -0.42 -0.16 0.00 -0.22 0.00 0.00 54.13 53.34 2krx s LEU 77 Cb -0.01 -1.56 0.03 0.00 0.50 0.00 0.00 46.19 45.15 2krx s LEU 77 CO -0.00 0.13 0.39 0.00 -1.32 0.00 0.00 176.35 175.55 2krx s GLN 78 N 0.52 1.04 -0.07 1.98 -2.07 -1.26 -4.37 119.66 115.42 2krx s GLN 78 Ca -0.10 -0.67 -0.05 0.00 -1.82 0.00 0.00 55.36 52.71 2krx s GLN 78 Cb -0.16 0.45 0.03 0.00 -1.09 0.00 0.00 33.01 32.24 2krx s GLN 78 CO 0.04 -0.40 0.18 1.67 -1.32 0.00 0.00 175.29 175.47 2krx s TRP 79 N -3.61 -0.21 -0.57 9.60 -2.14 -1.26 -3.58 118.94 117.17 2krx s TRP 79 Ca 0.02 0.52 -0.14 0.00 2.66 0.00 0.00 56.10 59.16 2krx s TRP 79 Cb 0.02 0.04 0.14 0.00 -3.10 0.00 0.00 33.47 30.56 2krx s TRP 79 CO -0.11 -0.13 0.50 1.52 -2.66 0.00 0.00 176.95 176.08 2krx s TYR 80 N 0.46 3.37 -0.13 1.66 1.13 -1.23 -5.00 117.35 117.61 2krx s TYR 80 Ca -0.03 -1.56 -0.29 0.00 -1.41 0.00 0.00 57.07 53.77 2krx s TYR 80 Cb -0.04 -3.72 -0.04 0.00 -1.10 0.00 0.00 41.96 37.06 2krx s TYR 80 CO -0.02 -1.01 1.56 0.00 -2.51 0.00 0.00 175.55 173.58 2krx s ALA 81 N 1.29 3.51 -0.39 9.51 0.00 -1.26 -4.28 121.76 130.14 2krx s ALA 81 Ca 0.06 0.69 -0.06 0.00 0.00 0.00 0.00 51.96 52.65 2krx s ALA 81 Cb -0.26 -3.76 0.08 0.00 0.00 0.00 0.00 23.12 19.19 2krx s ALA 81 CO 0.00 -1.54 0.20 0.14 0.00 0.00 0.00 175.76 174.56 2krx s VAL 82 N 4.33 3.73 -0.15 0.00 -7.23 -1.26 -5.08 120.40 114.74 2krx s VAL 82 Ca 0.69 -1.58 -0.20 0.00 -1.81 0.00 0.00 61.98 59.08 2krx s VAL 82 Cb -0.28 -3.33 -0.03 0.00 0.56 0.00 0.00 36.38 33.29 2krx s VAL 82 CO 0.26 -0.49 0.57 -0.13 -0.31 0.00 0.00 175.10 175.01 2krx s ARG 83 N 1.31 4.28 0.00 4.82 0.52 -1.26 -4.56 118.95 124.07 2krx s ARG 83 Ca 0.03 0.56 0.00 0.00 -0.52 0.00 0.00 55.73 55.80 2krx s ARG 83 Cb -0.22 -3.51 0.00 0.00 0.52 0.00 0.00 34.95 31.74 2krx s ARG 83 CO -0.00 -0.05 0.00 1.28 0.02 0.00 0.00 175.30 176.55 2krx n LEU 84 N 4.37 0.00 0.00 2.53 4.32 -1.26 -4.82 117.00 122.14 2krx n LEU 84 Ca -0.04 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 55.95 2krx n LEU 84 Cb 0.51 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.31 2krx n LEU 84 CO 0.44 0.00 0.00 1.21 -1.22 0.00 0.00 177.39 177.82 2krx n GLU 85 N 0.00 0.00 -2.55 3.23 2.13 -1.26 -4.85 120.64 117.34 2krx n GLU 85 Ca 0.00 0.00 -0.32 0.00 0.66 0.00 0.00 57.16 57.50 2krx n GLU 85 Cb 0.00 0.00 -0.04 0.00 0.27 0.00 0.00 31.44 31.67 2krx n GLU 85 CO 0.00 0.00 0.00 0.15 -0.41 0.00 0.00 177.13 176.87 2krx s LYS 86 N 0.00 3.98 0.08 5.31 1.02 -1.26 -5.00 119.74 123.86 2krx s LYS 86 Ca 0.00 0.92 -0.31 0.00 0.02 0.00 0.00 55.97 56.61 2krx s LYS 86 Cb 0.00 -2.18 -0.06 0.00 -0.52 0.00 0.00 37.83 35.06 2krx s LYS 86 CO 0.00 -0.19 1.29 -1.17 -0.92 0.00 0.00 175.35 174.36 2krx s LEU 87 N -3.85 4.36 -0.02 3.17 2.96 -1.26 -4.94 118.68 119.10 2krx s LEU 87 Ca 0.58 2.14 -0.30 0.00 -0.22 0.00 0.00 54.13 56.34 2krx s LEU 87 Cb -0.10 -3.58 -0.08 0.00 0.50 0.00 0.00 46.19 42.93 2krx s LEU 87 CO 0.28 -0.56 2.02 -0.62 -1.32 0.00 0.00 176.35 176.14 2krx n GLU 88 N 4.06 2.65 0.07 1.98 4.71 -1.26 -4.86 120.64 128.00 2krx n GLU 88 Ca 0.10 0.94 -0.03 0.00 -0.01 0.00 0.00 57.16 58.16 2krx n GLU 88 Cb 0.45 -3.03 -0.07 0.00 -1.01 0.00 0.00 31.44 27.77 2krx n GLU 88 CO 0.00 0.00 0.00 1.25 0.09 0.00 0.00 177.13 178.47 2krx h HIS 89 N 11.40 0.00 -1.69 -0.32 2.76 -1.96 -3.50 115.15 121.84 2krx h HIS 89 Ca -0.48 0.00 0.18 0.00 -2.20 0.00 0.00 60.37 57.87 2krx h HIS 89 Cb 1.24 0.00 -0.08 0.00 1.55 0.00 0.00 27.41 30.12 2krx h HIS 89 CO 0.95 0.76 -0.51 0.72 -1.30 0.00 0.00 177.93 178.54 2krx n HIS 90 N -3.18 -1.87 -1.01 5.26 8.25 -1.26 -4.90 115.22 116.52 2krx n HIS 90 Ca -0.04 1.00 -0.00 0.00 -0.26 0.00 0.00 57.72 58.42 2krx n HIS 90 Cb 0.87 -1.70 -0.00 0.00 1.12 0.00 0.00 29.99 30.27 2krx n HIS 90 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2krx n HIS 91 N -3.31 0.00 -3.21 4.41 -0.00 -1.26 -4.76 115.22 107.09 2krx n HIS 91 Ca -0.03 0.00 0.07 0.00 0.46 0.00 0.00 57.72 58.22 2krx n HIS 91 Cb 0.33 -0.84 -0.02 0.00 -0.12 0.00 0.00 29.99 29.34 2krx n HIS 91 CO 0.00 0.00 0.00 0.72 0.46 0.00 0.00 176.34 177.52 2krx n HIS 92 N -2.59 -2.47 -3.73 1.57 8.25 -1.26 -4.98 115.22 110.00 2krx n HIS 92 Ca -0.00 0.64 -0.14 0.00 -0.26 0.00 0.00 57.72 57.96 2krx n HIS 92 Cb 0.21 -1.05 -0.09 0.00 1.12 0.00 0.00 29.99 30.18 2krx n HIS 92 CO 0.00 0.00 0.00 -1.58 0.64 0.00 0.00 176.34 175.40 2krx s HIS 93 N -0.87 -0.33 -2.73 4.41 5.04 -1.26 -5.04 115.29 114.51 2krx s HIS 93 Ca 0.00 0.69 0.26 0.00 -1.54 0.00 0.00 55.06 54.47 2krx s HIS 93 Cb 0.00 0.14 0.66 0.00 0.04 0.00 0.00 32.58 33.42 2krx s HIS 93 CO 0.00 -0.32 1.52 0.72 -2.34 0.00 0.00 174.74 174.32