#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr4 n GLY 2 N 0.00 1.13 0.29 -1.23 0.00 -1.26 -4.52 105.19 99.60 2kr4 n GLY 2 Ca 0.00 -0.30 0.16 0.00 0.00 0.00 0.00 46.02 45.87 2kr4 n GLY 2 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2kr4 h SER 3 N 1.46 0.00 -4.31 1.61 0.02 -2.09 -3.43 113.55 106.81 2kr4 h SER 3 Ca 0.00 0.00 -0.08 0.00 -0.84 0.00 0.00 61.79 60.87 2kr4 h SER 3 Cb 0.69 0.00 -0.21 0.00 0.14 0.00 0.00 62.40 63.02 2kr4 h SER 3 CO 0.09 0.06 -0.01 0.00 -1.14 0.00 0.00 176.83 175.83 2kr4 s ALA 4 N -4.19 -1.43 0.32 3.77 0.00 -1.26 -5.16 121.76 113.80 2kr4 s ALA 4 Ca -0.03 1.41 0.00 0.00 0.00 0.00 0.00 51.96 53.34 2kr4 s ALA 4 Cb 0.13 -0.62 0.00 0.00 0.00 0.00 0.00 23.12 22.63 2kr4 s ALA 4 CO 0.54 -0.29 0.00 0.39 0.00 0.00 0.00 175.76 176.39 2kr4 n GLU 5 N 2.17 -2.14 -3.44 0.00 1.02 -1.26 -4.92 120.64 112.06 2kr4 n GLU 5 Ca -0.16 1.57 -0.37 0.00 -0.02 0.00 0.00 57.16 58.18 2kr4 n GLU 5 Cb 0.56 -2.57 -0.06 0.00 -0.02 0.00 0.00 31.44 29.36 2kr4 n GLU 5 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 2kr4 s ILE 6 N -2.70 4.94 -0.08 -3.67 -1.09 -1.26 -4.94 121.20 112.41 2kr4 s ILE 6 Ca 0.00 0.84 -0.30 0.00 -2.23 0.00 0.00 60.65 58.96 2kr4 s ILE 6 Cb 0.00 -3.74 -0.03 0.00 -1.58 0.00 0.00 42.46 37.11 2kr4 s ILE 6 CO 0.00 0.44 1.28 -0.62 -1.23 0.00 0.00 174.94 174.81 2kr4 s ASP 7 N -1.37 6.96 -0.13 3.58 -1.08 -1.26 -4.93 116.67 118.44 2kr4 s ASP 7 Ca 0.30 1.85 0.18 0.00 -0.52 0.00 0.00 52.55 54.36 2kr4 s ASP 7 Cb -0.16 -2.55 0.30 0.00 -1.46 0.00 0.00 42.92 39.05 2kr4 s ASP 7 CO 0.17 -0.68 1.17 -1.22 0.52 0.00 0.00 175.17 175.12 2kr4 n TYR 8 N 5.79 0.07 0.31 -5.34 4.01 -1.26 -4.67 117.16 116.06 2kr4 n TYR 8 Ca 0.13 -0.98 0.16 0.00 -0.16 0.00 0.00 57.90 57.05 2kr4 n TYR 8 Cb 0.45 -0.16 0.72 0.00 -0.31 0.00 0.00 39.34 40.04 2kr4 n TYR 8 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 2kr4 h SER 9 N 0.13 0.00 0.78 7.72 0.02 -1.97 -2.06 113.55 118.17 2kr4 h SER 9 Ca 0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2kr4 h SER 9 Cb 1.02 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.56 2kr4 h SER 9 CO 0.02 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.04 2kr4 n ASP 10 N -2.76 0.00 -4.77 3.07 2.03 -1.26 -4.92 116.55 107.94 2kr4 n ASP 10 Ca 0.00 0.32 -0.38 0.00 0.52 0.00 0.00 54.79 55.24 2kr4 n ASP 10 Cb 0.21 -0.43 -0.01 0.00 -0.72 0.00 0.00 41.12 40.16 2kr4 n ASP 10 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr4 s ALA 11 N -2.87 3.16 0.68 -1.67 0.00 -0.78 -5.03 121.76 115.26 2kr4 s ALA 11 Ca 0.17 1.03 -0.13 0.00 0.00 0.00 0.00 51.96 53.02 2kr4 s ALA 11 Cb 0.17 -3.41 0.01 0.00 0.00 0.00 0.00 23.12 19.89 2kr4 s ALA 11 CO 0.45 -0.62 1.09 -1.25 0.00 0.00 0.00 175.76 175.44 2kr4 s PRO 12 N -2.31 2.80 0.63 0.00 0.04 -1.26 -4.93 135.00 129.96 2kr4 s PRO 12 Ca 0.58 1.23 0.41 0.00 0.04 0.00 0.00 61.00 63.25 2kr4 s PRO 12 Cb -0.32 -1.96 2.11 0.00 0.04 0.00 0.00 34.50 34.36 2kr4 s PRO 12 CO 0.41 -1.23 2.26 0.38 0.04 0.00 0.00 177.00 178.86 2kr4 h ASP 13 N -0.28 0.00 1.23 6.66 2.03 -1.95 -1.67 116.42 122.43 2kr4 h ASP 13 Ca -0.46 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.84 2kr4 h ASP 13 Cb 1.23 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.73 2kr4 h ASP 13 CO 0.55 0.01 0.00 1.05 -1.03 0.00 0.00 179.24 179.81 2kr4 h GLU 14 N 0.00 0.00 -0.00 4.15 4.11 -2.03 -3.01 114.58 117.79 2kr4 h GLU 14 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 2kr4 h GLU 14 Cb 0.15 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.40 2kr4 h GLU 14 CO 0.00 0.00 -0.74 1.19 0.07 0.00 0.00 179.01 179.53 2kr4 n PHE 15 N -2.92 0.00 -4.47 2.06 3.72 -0.64 -4.99 117.46 110.23 2kr4 n PHE 15 Ca 0.02 0.00 -0.34 0.00 -0.05 0.00 0.00 57.45 57.08 2kr4 n PHE 15 Cb 0.35 -0.06 -0.11 0.00 -0.94 0.00 0.00 39.48 38.73 2kr4 n PHE 15 CO 0.00 0.00 0.00 1.03 -0.05 0.00 0.00 176.76 177.74 2kr4 s ARG 16 N -2.86 3.12 0.18 -1.08 0.52 -1.14 -1.69 118.95 116.01 2kr4 s ARG 16 Ca 0.12 -0.49 -0.29 0.00 -0.52 0.00 0.00 55.73 54.55 2kr4 s ARG 16 Cb 0.17 -2.76 -0.08 0.00 0.52 0.00 0.00 34.95 32.80 2kr4 s ARG 16 CO 0.75 0.55 0.91 0.34 0.02 0.00 0.00 175.30 177.86 2kr4 s ASP 17 N -0.47 7.54 0.31 0.23 -1.08 -0.96 -4.92 116.67 117.32 2kr4 s ASP 17 Ca 0.08 1.83 0.24 0.00 -0.52 0.00 0.00 52.55 54.18 2kr4 s ASP 17 Cb -0.12 -2.58 1.09 0.00 -1.46 0.00 0.00 42.92 39.86 2kr4 s ASP 17 CO 0.02 0.10 1.73 1.55 0.52 0.00 0.00 175.17 179.10 2kr4 h PRO 18 N 4.63 0.00 0.00 4.34 0.13 -1.93 -0.27 132.00 138.90 2kr4 h PRO 18 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 2kr4 h PRO 18 Cb 1.20 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.33 2kr4 h PRO 18 CO 0.69 0.00 -0.21 1.25 -0.23 0.00 0.00 178.00 179.50 2kr4 h LEU 19 N 0.00 0.00 0.00 1.56 5.85 -1.98 -3.41 115.31 117.32 2kr4 h LEU 19 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 2kr4 h LEU 19 Cb 0.27 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.30 2kr4 h LEU 19 CO 0.00 0.58 -0.47 0.23 -0.34 0.00 0.00 178.44 178.44 2kr4 n MET 20 N -4.60 0.17 -0.60 1.25 2.81 -1.21 -4.96 117.12 109.98 2kr4 n MET 20 Ca -0.03 0.06 0.00 0.00 -1.81 0.00 0.00 57.70 55.92 2kr4 n MET 20 Cb 0.11 -1.62 0.00 0.00 -0.71 0.00 0.00 33.22 31.00 2kr4 n MET 20 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 2kr4 n ASP 21 N -1.86 0.00 -4.89 7.83 2.03 -0.11 -4.97 116.55 114.57 2kr4 n ASP 21 Ca 0.05 0.00 -0.20 0.00 0.52 0.00 0.00 54.79 55.15 2kr4 n ASP 21 Cb 0.40 -1.33 -0.03 0.00 -0.72 0.00 0.00 41.12 39.44 2kr4 n ASP 21 CO 0.00 0.00 0.00 0.28 -1.92 0.00 0.00 177.20 175.56 2kr4 s THR 22 N -2.23 3.44 -0.02 5.18 -1.32 -1.26 -4.70 115.64 114.73 2kr4 s THR 22 Ca 0.00 -1.27 -0.30 0.00 -1.21 0.00 0.00 61.69 58.91 2kr4 s THR 22 Cb 0.00 -3.18 -0.07 0.00 -1.51 0.00 0.00 72.50 67.74 2kr4 s THR 22 CO 0.00 -0.13 1.88 -0.22 -2.21 0.00 0.00 174.62 173.94 2kr4 s LEU 23 N -4.08 4.29 0.29 9.08 0.20 -1.26 -2.25 118.68 124.95 2kr4 s LEU 23 Ca 0.44 2.43 0.09 0.00 0.69 0.00 0.00 54.13 57.77 2kr4 s LEU 23 Cb -0.06 -3.53 0.42 0.00 -0.43 0.00 0.00 46.19 42.58 2kr4 s LEU 23 CO 0.28 -1.11 1.66 0.00 -0.29 0.00 0.00 176.35 176.89 2kr4 h MET 24 N 10.68 0.11 0.00 1.98 -0.00 -1.68 -3.47 114.93 122.55 2kr4 h MET 24 Ca -0.45 -0.06 0.00 0.00 -0.00 0.00 0.00 59.70 59.18 2kr4 h MET 24 Cb 1.22 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.82 2kr4 h MET 24 CO 0.95 0.61 0.00 0.25 -0.00 0.00 0.00 176.91 178.72 2kr4 n THR 25 N -3.92 0.00 -3.89 -0.10 -2.24 -1.26 -4.68 114.28 98.19 2kr4 n THR 25 Ca -0.02 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.48 2kr4 n THR 25 Cb 0.55 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.66 2kr4 n THR 25 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 2kr4 s ASP 26 N -0.01 4.73 0.18 3.42 1.11 -1.26 -4.84 116.67 120.00 2kr4 s ASP 26 Ca 0.00 -3.80 -0.30 0.00 0.18 0.00 0.00 52.55 48.63 2kr4 s ASP 26 Cb 0.00 -1.61 -0.08 0.00 1.07 0.00 0.00 42.92 42.30 2kr4 s ASP 26 CO 0.00 -0.09 1.20 -2.16 1.18 0.00 0.00 175.17 175.30 2kr4 s PRO 27 N -1.37 4.49 -0.04 8.23 0.04 -1.26 -1.47 135.00 143.61 2kr4 s PRO 27 Ca 0.25 1.87 0.02 0.00 0.04 0.00 0.00 61.00 63.18 2kr4 s PRO 27 Cb -0.05 -3.25 0.01 0.00 0.04 0.00 0.00 34.50 31.25 2kr4 s PRO 27 CO -0.16 -0.09 -0.09 0.08 0.04 0.00 0.00 177.00 176.77 2kr4 s VAL 28 N -0.00 0.86 0.01 -0.36 1.01 0.41 -0.96 120.40 121.37 2kr4 s VAL 28 Ca 0.53 -0.36 -0.20 0.00 0.00 0.00 0.00 61.98 61.95 2kr4 s VAL 28 Cb -0.32 -0.79 -0.06 0.00 0.00 0.00 0.00 36.38 35.21 2kr4 s VAL 28 CO 0.36 0.28 0.59 -0.60 0.00 0.00 0.00 175.10 175.73 2kr4 s ARG 29 N 0.50 4.29 0.41 2.72 3.52 0.53 -0.98 118.95 129.95 2kr4 s ARG 29 Ca -0.09 0.73 -0.01 0.00 -0.13 0.00 0.00 55.73 56.23 2kr4 s ARG 29 Cb -0.12 -3.32 -0.03 0.00 -1.56 0.00 0.00 34.95 29.92 2kr4 s ARG 29 CO 0.02 0.42 0.64 -0.51 -0.81 0.00 0.00 175.30 175.06 2kr4 s LEU 30 N -0.37 3.81 0.59 -0.88 1.43 0.09 -2.78 118.68 120.57 2kr4 s LEU 30 Ca 0.31 0.53 0.35 0.00 -1.03 0.00 0.00 54.13 54.28 2kr4 s LEU 30 Cb -0.18 -3.42 1.83 0.00 0.03 0.00 0.00 46.19 44.46 2kr4 s LEU 30 CO 0.17 -0.48 2.19 1.55 0.23 0.00 0.00 176.35 180.01 2kr4 h PRO 31 N 0.51 0.00 0.00 1.29 0.13 -1.88 -1.30 132.00 130.76 2kr4 h PRO 31 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 2kr4 h PRO 31 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kr4 h PRO 31 CO 0.60 0.04 0.00 0.43 -0.23 0.00 0.00 178.00 178.84 2kr4 n SER 32 N -3.37 0.00 0.00 1.44 7.64 -1.26 -4.90 113.62 113.17 2kr4 n SER 32 Ca -0.02 0.34 0.00 0.00 1.01 0.00 0.00 58.87 60.20 2kr4 n SER 32 Cb 0.17 -0.43 0.00 0.00 -1.01 0.00 0.00 64.21 62.95 2kr4 n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr4 n GLY 33 N 0.23 1.67 3.77 0.23 0.00 -0.49 -5.06 105.19 105.53 2kr4 n GLY 33 Ca 0.06 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.70 2kr4 n GLY 33 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2kr4 s THR 34 N -2.41 2.86 -0.06 2.61 2.01 -1.26 -4.76 115.64 114.62 2kr4 s THR 34 Ca 0.00 0.64 0.02 0.00 0.31 0.00 0.00 61.69 62.65 2kr4 s THR 34 Cb 0.00 -3.32 -0.03 0.00 0.01 0.00 0.00 72.50 69.16 2kr4 s THR 34 CO 0.00 -0.02 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.14 2kr4 s VAL 35 N -1.50 3.53 0.10 3.82 1.01 -1.26 -0.74 120.40 125.36 2kr4 s VAL 35 Ca 0.66 -0.54 -0.02 0.00 0.00 0.00 0.00 61.98 62.08 2kr4 s VAL 35 Cb -0.31 -2.43 -0.04 0.00 0.00 0.00 0.00 36.38 33.60 2kr4 s VAL 35 CO 0.37 0.60 0.04 -0.32 0.00 0.00 0.00 175.10 175.79 2kr4 s MET 36 N -0.79 0.81 0.13 2.72 0.00 -0.15 -4.96 119.30 117.05 2kr4 s MET 36 Ca 0.12 -1.32 -0.31 0.00 0.00 0.00 0.00 55.69 54.18 2kr4 s MET 36 Cb -0.11 0.24 -0.09 0.00 0.00 0.00 0.00 34.83 34.87 2kr4 s MET 36 CO 0.01 -0.21 1.46 0.34 0.00 0.00 0.00 175.02 176.63 2kr4 s ASP 37 N -2.99 6.73 0.16 1.11 -1.08 -1.26 -0.44 116.67 118.90 2kr4 s ASP 37 Ca 0.16 2.43 -0.22 0.00 -0.52 0.00 0.00 52.55 54.40 2kr4 s ASP 37 Cb 0.07 -2.59 0.06 0.00 -1.46 0.00 0.00 42.92 39.01 2kr4 s ASP 37 CO -0.04 -0.73 1.62 -0.09 0.52 0.00 0.00 175.17 176.45 2kr4 h ARG 38 N 6.91 -0.22 -0.31 4.34 2.43 -1.57 -1.60 114.38 124.37 2kr4 h ARG 38 Ca -0.42 0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 58.65 2kr4 h ARG 38 Cb 1.21 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.79 2kr4 h ARG 38 CO 0.89 -0.15 -0.28 0.77 -1.51 0.00 0.00 179.97 179.69 2kr4 h SER 39 N -0.23 0.65 -0.16 -3.80 0.02 -1.93 -1.87 113.55 106.24 2kr4 h SER 39 Ca 0.17 -0.25 -0.09 0.00 -0.84 0.00 0.00 61.79 60.78 2kr4 h SER 39 Cb 0.49 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.85 2kr4 h SER 39 CO -0.47 0.91 -0.24 0.40 -1.14 0.00 0.00 176.83 176.29 2kr4 h ILE 40 N 0.55 1.35 -0.30 3.27 2.04 -1.93 -1.34 117.51 121.16 2kr4 h ILE 40 Ca 0.07 -1.46 -0.02 0.00 1.00 0.00 0.00 64.86 64.44 2kr4 h ILE 40 Cb 0.77 1.92 -0.01 0.00 -0.74 0.00 0.00 36.82 38.76 2kr4 h ILE 40 CO 0.06 0.44 0.09 -0.29 0.00 0.00 0.00 178.15 178.45 2kr4 h ILE 41 N 0.07 1.20 -0.13 -0.67 6.09 -1.25 -1.00 117.51 121.82 2kr4 h ILE 41 Ca 0.02 -0.66 -0.10 0.00 -1.37 0.00 0.00 64.86 62.74 2kr4 h ILE 41 Cb 0.81 1.08 -0.01 0.00 0.47 0.00 0.00 36.82 39.17 2kr4 h ILE 41 CO 0.05 0.22 -0.36 0.17 -3.07 0.00 0.00 178.15 175.17 2kr4 h LEU 42 N 0.32 0.28 -0.75 2.19 8.10 -1.40 -0.93 115.31 123.12 2kr4 h LEU 42 Ca 0.09 -0.11 -0.13 0.00 0.11 0.00 0.00 57.88 57.85 2kr4 h LEU 42 Cb 0.25 -0.08 -0.01 0.00 -0.44 0.00 0.00 40.66 40.38 2kr4 h LEU 42 CO -0.00 0.63 -0.43 -0.09 -4.11 0.00 0.00 178.44 174.43 2kr4 h ARG 43 N 0.24 0.44 -0.10 0.17 9.65 -1.11 -2.24 114.38 121.42 2kr4 h ARG 43 Ca 0.03 -0.23 -0.18 0.00 -1.10 0.00 0.00 59.98 58.50 2kr4 h ARG 43 Cb 0.75 0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 29.33 2kr4 h ARG 43 CO 0.06 0.79 -0.70 1.25 2.80 0.00 0.00 179.97 184.17 2kr4 h HIS 44 N 0.36 0.61 -0.58 2.20 2.76 -0.87 -2.94 115.15 116.69 2kr4 h HIS 44 Ca 0.03 -0.26 0.03 0.00 -2.20 0.00 0.00 60.37 57.96 2kr4 h HIS 44 Cb 0.90 -0.10 -0.03 0.00 1.55 0.00 0.00 27.41 29.73 2kr4 h HIS 44 CO 0.03 1.02 0.39 -0.07 -1.30 0.00 0.00 177.93 177.99 2kr4 h LEU 45 N 0.32 0.61 -1.61 0.26 3.38 -1.05 0.53 115.31 117.75 2kr4 h LEU 45 Ca -0.03 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.93 2kr4 h LEU 45 Cb 1.27 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.88 2kr4 h LEU 45 CO 0.12 0.43 0.00 -0.07 0.09 0.00 0.00 178.44 179.01 2kr4 h LEU 46 N 0.71 0.00 0.11 1.67 3.38 -1.33 -3.23 115.31 116.62 2kr4 h LEU 46 Ca 0.23 0.00 -0.30 0.00 0.09 0.00 0.00 57.88 57.90 2kr4 h LEU 46 Cb 0.04 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 2kr4 h LEU 46 CO -0.06 0.00 -1.58 -1.13 0.09 0.00 0.00 178.44 175.76 2kr4 h ASN 47 N 0.00 0.35 -4.65 -0.43 -1.24 -0.90 -3.50 115.58 105.21 2kr4 h ASN 47 Ca 0.00 -0.84 0.03 0.00 0.71 0.00 0.00 56.30 56.20 2kr4 h ASN 47 Cb 0.43 -0.11 -0.18 0.00 0.73 0.00 0.00 38.32 39.19 2kr4 h ASN 47 CO 0.00 1.68 0.37 -0.44 -1.29 0.00 0.00 177.43 177.75 2kr4 s SER 48 N -7.03 -0.49 -1.26 1.15 0.01 0.00 -5.06 113.70 101.02 2kr4 s SER 48 Ca -0.22 0.35 -0.09 0.00 1.31 0.00 0.00 55.95 57.30 2kr4 s SER 48 Cb 0.05 0.44 -0.11 0.00 0.21 0.00 0.00 66.02 66.62 2kr4 s SER 48 CO 0.75 -0.59 2.88 -0.81 0.41 0.00 0.00 173.24 175.88 2kr4 n PRO 49 N 0.39 3.14 -3.82 12.44 -0.04 -1.26 -3.78 135.00 142.07 2kr4 n PRO 49 Ca -0.14 -1.87 -0.10 0.00 -0.04 0.00 0.00 63.50 61.35 2kr4 n PRO 49 Cb 0.60 -2.61 -0.07 0.00 -0.04 0.00 0.00 33.50 31.37 2kr4 n PRO 49 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 2kr4 s THR 50 N 2.23 0.12 -0.01 0.52 -4.23 -1.23 -1.61 115.64 111.42 2kr4 s THR 50 Ca 0.63 -1.01 -0.30 0.00 -1.18 0.00 0.00 61.69 59.84 2kr4 s THR 50 Cb 0.18 -1.20 -0.05 0.00 1.34 0.00 0.00 72.50 72.78 2kr4 s THR 50 CO -0.05 -0.56 1.29 -0.62 -0.54 0.00 0.00 174.62 174.14 2kr4 s ASP 51 N -2.63 6.97 0.56 3.99 -1.08 -0.34 -4.52 116.67 119.62 2kr4 s ASP 51 Ca 0.02 1.97 0.25 0.00 -0.52 0.00 0.00 52.55 54.27 2kr4 s ASP 51 Cb 0.03 -2.56 1.60 0.00 -1.46 0.00 0.00 42.92 40.53 2kr4 s ASP 51 CO -0.09 -0.63 2.19 1.55 0.52 0.00 0.00 175.17 178.71 2kr4 h PRO 52 N 7.52 0.00 -0.01 4.34 0.13 -1.93 -0.75 132.00 141.30 2kr4 h PRO 52 Ca -0.37 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.76 2kr4 h PRO 52 Cb 1.18 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.31 2kr4 h PRO 52 CO 0.88 0.00 -0.43 1.19 -0.23 0.00 0.00 178.00 179.41 2kr4 n PHE 53 N -4.09 0.00 -0.20 1.56 3.72 -1.26 -4.74 117.46 112.45 2kr4 n PHE 53 Ca -0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.38 2kr4 n PHE 53 Cb 0.14 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.68 2kr4 n PHE 53 CO 0.00 0.00 0.00 0.27 -0.05 0.00 0.00 176.76 176.98 2kr4 n ASN 54 N -0.07 0.00 -0.51 4.37 0.23 -1.20 -5.07 115.26 113.00 2kr4 n ASN 54 Ca 0.08 0.00 -0.05 0.00 -0.53 0.00 0.00 54.58 54.08 2kr4 n ASN 54 Cb 0.42 0.00 -0.01 0.00 -2.08 0.00 0.00 39.78 38.11 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 -0.93 0.00 0.00 177.26 176.87 2kr4 n ARG 55 N 0.00 -0.40 -1.17 -3.83 5.12 -0.29 -4.99 116.66 111.10 2kr4 n ARG 55 Ca 0.00 0.45 -0.33 0.00 -1.93 0.00 0.00 57.85 56.03 2kr4 n ARG 55 Cb 0.00 -4.21 0.12 0.00 -1.16 0.00 0.00 32.46 27.21 2kr4 n ARG 55 CO 0.00 0.00 0.00 1.14 -1.93 0.00 0.00 177.63 176.84 2kr4 s GLN 56 N -3.46 1.72 0.27 5.56 -2.07 -1.26 -4.67 119.66 115.74 2kr4 s GLN 56 Ca 0.00 1.75 -0.30 0.00 -1.82 0.00 0.00 55.36 54.99 2kr4 s GLN 56 Cb 0.00 -1.79 -0.10 0.00 -1.09 0.00 0.00 33.01 30.03 2kr4 s GLN 56 CO 0.00 -2.15 1.46 1.41 -1.32 0.00 0.00 175.29 174.69 2kr4 s MET 57 N -4.11 4.24 -0.05 9.60 -2.45 -1.26 -1.20 119.30 124.06 2kr4 s MET 57 Ca 0.73 2.36 -0.12 0.00 -1.25 0.00 0.00 55.69 57.41 2kr4 s MET 57 Cb -0.29 -3.09 0.02 0.00 1.25 0.00 0.00 34.83 32.73 2kr4 s MET 57 CO 0.50 -0.45 0.29 -1.17 1.05 0.00 0.00 175.02 175.23 2kr4 s LEU 58 N -0.53 0.93 0.03 4.11 1.98 -0.63 -4.77 118.68 119.80 2kr4 s LEU 58 Ca 0.59 0.26 -0.07 0.00 -2.89 0.00 0.00 54.13 52.02 2kr4 s LEU 58 Cb -0.43 1.11 -0.00 0.00 0.66 0.00 0.00 46.19 47.52 2kr4 s LEU 58 CO 0.45 -0.30 0.14 -0.89 -1.89 0.00 0.00 176.35 173.86 2kr4 s THR 59 N -0.75 0.12 0.62 3.68 2.01 -1.26 -3.57 115.64 116.49 2kr4 s THR 59 Ca -0.08 -0.96 0.33 0.00 0.31 0.00 0.00 61.69 61.29 2kr4 s THR 59 Cb -0.04 -0.83 0.38 0.00 0.01 0.00 0.00 72.50 72.02 2kr4 s THR 59 CO 0.02 -0.53 2.21 1.05 -0.69 0.00 0.00 174.62 176.69 2kr4 h GLU 60 N 3.69 0.00 0.00 4.92 4.11 -1.98 -1.07 114.58 124.24 2kr4 h GLU 60 Ca -0.32 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.11 2kr4 h GLU 60 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 2kr4 h GLU 60 CO 0.48 0.00 0.00 0.66 0.07 0.00 0.00 179.01 180.22 2kr4 h SER 61 N 0.00 0.00 0.69 3.06 4.64 -2.03 -3.13 113.55 116.77 2kr4 h SER 61 Ca 0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.35 2kr4 h SER 61 Cb 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 2kr4 h SER 61 CO -0.00 0.00 -0.36 0.23 -0.87 0.00 0.00 176.83 175.83 2kr4 n MET 62 N -2.38 0.03 -2.89 4.77 2.81 -0.41 -4.95 117.12 114.11 2kr4 n MET 62 Ca 0.03 0.01 -0.30 0.00 -1.81 0.00 0.00 57.70 55.63 2kr4 n MET 62 Cb 0.33 -1.52 -0.03 0.00 -0.71 0.00 0.00 33.22 31.28 2kr4 n MET 62 CO 0.00 0.00 0.00 -0.51 1.51 0.00 0.00 175.97 176.97 2kr4 s LEU 63 N -3.14 3.86 -0.24 4.03 1.43 -1.19 -4.00 118.68 119.43 2kr4 s LEU 63 Ca 0.11 1.14 -0.11 0.00 -1.03 0.00 0.00 54.13 54.24 2kr4 s LEU 63 Cb 0.17 -4.01 0.09 0.00 0.03 0.00 0.00 46.19 42.48 2kr4 s LEU 63 CO 0.65 -0.38 0.56 -0.70 0.23 0.00 0.00 176.35 176.71 2kr4 s GLU 64 N -3.76 0.52 0.27 1.70 2.12 -1.12 -4.98 118.70 113.45 2kr4 s GLU 64 Ca 0.51 1.15 -0.29 0.00 0.36 0.00 0.00 54.97 56.70 2kr4 s GLU 64 Cb -0.10 0.33 -0.10 0.00 0.26 0.00 0.00 34.13 34.52 2kr4 s GLU 64 CO 0.30 -0.19 1.22 -1.25 -0.54 0.00 0.00 175.26 174.80 2kr4 s PRO 65 N 2.11 4.48 -0.31 4.30 0.04 -1.26 -0.35 135.00 144.01 2kr4 s PRO 65 Ca -0.07 2.00 -0.20 0.00 0.04 0.00 0.00 61.00 62.78 2kr4 s PRO 65 Cb -0.09 -3.15 -0.01 0.00 0.04 0.00 0.00 34.50 31.29 2kr4 s PRO 65 CO -0.17 -0.04 0.60 0.08 0.04 0.00 0.00 177.00 177.51 2kr4 s VAL 66 N -0.81 4.96 0.05 -0.36 1.01 -0.14 -4.87 120.40 120.24 2kr4 s VAL 66 Ca 0.49 0.78 -0.12 0.00 0.00 0.00 0.00 61.98 63.13 2kr4 s VAL 66 Cb -0.36 -3.98 -0.33 0.00 0.00 0.00 0.00 36.38 31.72 2kr4 s VAL 66 CO 0.44 -0.13 1.06 1.55 0.00 0.00 0.00 175.10 178.02 2kr4 h PRO 67 N 8.22 0.47 -0.58 2.72 0.13 -1.95 -2.88 132.00 138.13 2kr4 h PRO 67 Ca -0.27 -0.78 -0.08 0.00 -0.87 0.00 0.00 66.00 64.00 2kr4 h PRO 67 Cb 1.12 0.29 -0.02 0.00 0.13 0.00 0.00 31.00 32.51 2kr4 h PRO 67 CO 0.79 1.37 0.05 1.05 -0.23 0.00 0.00 178.00 181.03 2kr4 h GLU 68 N 0.14 0.97 -0.11 0.86 4.11 -1.99 0.00 114.58 118.57 2kr4 h GLU 68 Ca -0.21 -0.27 -0.13 0.00 0.07 0.00 0.00 59.36 58.82 2kr4 h GLU 68 Cb 2.08 -0.11 0.01 0.00 0.50 0.00 0.00 28.75 31.23 2kr4 h GLU 68 CO 0.25 0.93 -0.44 -0.07 0.07 0.00 0.00 179.01 179.75 2kr4 h LEU 69 N 0.91 0.58 -0.63 3.06 3.38 -1.99 -2.45 115.31 118.16 2kr4 h LEU 69 Ca 0.17 -0.63 -0.01 0.00 0.09 0.00 0.00 57.88 57.51 2kr4 h LEU 69 Cb 0.47 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.02 2kr4 h LEU 69 CO 0.02 1.11 0.37 0.50 0.09 0.00 0.00 178.44 180.53 2kr4 h LYS 70 N 0.08 0.86 -0.45 1.13 3.64 -1.32 0.11 116.57 120.63 2kr4 h LYS 70 Ca -0.03 -0.08 -0.08 0.00 -1.27 0.00 0.00 60.65 59.19 2kr4 h LYS 70 Cb 1.08 -0.18 -0.02 0.00 -0.41 0.00 0.00 32.23 32.70 2kr4 h LYS 70 CO 0.09 0.63 -0.05 1.49 -2.27 0.00 0.00 179.45 179.34 2kr4 h GLU 71 N 0.86 0.76 -0.13 1.90 4.81 -1.08 -1.68 114.58 120.02 2kr4 h GLU 71 Ca 0.23 -0.22 -0.19 0.00 -0.13 0.00 0.00 59.36 59.04 2kr4 h GLU 71 Cb -0.01 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 29.29 2kr4 h GLU 71 CO -0.04 0.81 -0.71 1.96 -0.73 0.00 0.00 179.01 180.29 2kr4 h GLN 72 N 0.71 0.57 -0.09 1.92 1.08 -1.05 -2.74 115.11 115.51 2kr4 h GLN 72 Ca 0.13 -0.45 -0.01 0.00 -1.45 0.00 0.00 58.65 56.88 2kr4 h GLN 72 Cb 0.50 0.09 -0.00 0.00 -0.05 0.00 0.00 27.48 28.01 2kr4 h GLN 72 CO 0.03 1.07 0.03 0.82 -0.95 0.00 0.00 178.83 179.83 2kr4 h ILE 73 N 0.40 1.16 -0.13 2.54 2.04 -0.61 -1.56 117.51 121.35 2kr4 h ILE 73 Ca -0.03 -0.49 -0.08 0.00 1.00 0.00 0.00 64.86 65.26 2kr4 h ILE 73 Cb 1.30 1.32 -0.01 0.00 -0.74 0.00 0.00 36.82 38.69 2kr4 h ILE 73 CO 0.13 0.14 -0.28 0.06 0.00 0.00 0.00 178.15 178.21 2kr4 h GLN 74 N -0.03 0.24 -0.48 2.37 -0.00 -1.40 -0.18 115.11 115.63 2kr4 h GLN 74 Ca 0.03 -0.08 -0.10 0.00 -0.00 0.00 0.00 58.65 58.50 2kr4 h GLN 74 Cb 0.20 -0.02 -0.02 0.00 -0.00 0.00 0.00 27.48 27.64 2kr4 h GLN 74 CO -0.00 0.50 -0.09 0.00 -0.00 0.00 0.00 178.83 179.24 2kr4 h ALA 75 N 1.50 0.94 -0.05 0.06 0.00 -1.39 -2.49 119.26 117.84 2kr4 h ALA 75 Ca 0.03 -0.32 -0.04 0.00 0.00 0.00 0.00 54.91 54.58 2kr4 h ALA 75 Cb 0.61 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.21 2kr4 h ALA 75 CO 0.04 0.62 -0.12 2.35 0.00 0.00 0.00 179.25 182.15 2kr4 h TRP 76 N 0.78 0.21 -0.45 0.00 7.01 -0.86 -3.28 115.95 119.37 2kr4 h TRP 76 Ca 0.13 -0.08 0.05 0.00 2.11 0.00 0.00 58.89 61.10 2kr4 h TRP 76 Cb 0.60 -0.04 -0.03 0.00 -2.10 0.00 0.00 29.16 27.59 2kr4 h TRP 76 CO 0.03 0.72 0.30 0.52 -2.79 0.00 0.00 178.44 177.23 2kr4 h MET 77 N -0.36 0.39 -0.59 2.65 2.86 -1.09 -1.80 114.93 117.00 2kr4 h MET 77 Ca -0.00 -0.02 0.08 0.00 -2.06 0.00 0.00 59.70 57.70 2kr4 h MET 77 Cb 0.72 -0.09 -0.06 0.00 0.06 0.00 0.00 31.60 32.22 2kr4 h MET 77 CO 0.03 0.26 0.25 -0.09 1.06 0.00 0.00 176.91 178.41 2kr4 h ARG 78 N 0.41 0.44 0.00 1.72 2.43 -1.50 -2.55 114.38 115.33 2kr4 h ARG 78 Ca 0.19 -0.03 -0.06 0.00 -0.81 0.00 0.00 59.98 59.28 2kr4 h ARG 78 Cb 0.26 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.70 2kr4 h ARG 78 CO -0.05 0.29 -0.27 0.93 -1.51 0.00 0.00 179.97 179.37 2kr4 h GLU 79 N 0.45 0.00 -0.02 0.20 4.39 -1.41 -1.01 114.58 117.18 2kr4 h GLU 79 Ca 0.29 0.00 -0.16 0.00 0.34 0.00 0.00 59.36 59.83 2kr4 h GLU 79 Cb 0.31 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.95 2kr4 h GLU 79 CO -0.26 0.27 -0.72 0.87 -1.16 0.00 0.00 179.01 178.00 2kr4 h LYS 80 N 0.00 0.16 0.00 2.33 1.79 -1.34 -3.36 116.57 116.14 2kr4 h LYS 80 Ca -0.00 -0.14 -0.01 0.00 -2.18 0.00 0.00 60.65 58.32 2kr4 h LYS 80 Cb 0.84 0.03 -0.00 0.00 -1.58 0.00 0.00 32.23 31.52 2kr4 h LYS 80 CO 0.03 0.81 -1.95 0.00 -1.08 0.00 0.00 179.45 177.26 2kr4 n GLN 81 N -3.75 0.63 -1.26 3.15 10.64 -0.99 -4.67 117.38 121.13 2kr4 n GLN 81 Ca -0.02 -0.18 -0.36 0.00 -1.83 0.00 0.00 57.00 54.60 2kr4 n GLN 81 Cb 0.70 -1.49 -0.04 0.00 -0.86 0.00 0.00 30.24 28.55 2kr4 n GLN 81 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2kr4 n SER 82 N -2.23 8.35 0.23 2.61 7.64 -0.40 -4.59 113.62 125.23 2kr4 n SER 82 Ca -0.05 -2.55 0.14 0.00 1.01 0.00 0.00 58.87 57.43 2kr4 n SER 82 Cb 0.56 -1.53 0.45 0.00 -1.01 0.00 0.00 64.21 62.67 2kr4 n SER 82 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 2kr4 h SER 83 N 4.93 0.00 -2.83 6.43 4.64 -1.85 -3.44 113.55 121.42 2kr4 h SER 83 Ca 0.81 0.00 -0.65 0.00 -0.47 0.00 0.00 61.79 61.48 2kr4 h SER 83 Cb 0.36 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.38 2kr4 h SER 83 CO 1.67 0.00 -0.51 -0.62 -0.87 0.00 0.00 176.83 176.50 2kr4 s ASP 84 N -5.68 6.23 0.00 4.97 2.15 -1.26 -5.25 116.67 117.82 2kr4 s ASP 84 Ca 0.04 0.33 0.00 0.00 0.43 0.00 0.00 52.55 53.36 2kr4 s ASP 84 Cb 0.08 -1.94 0.00 0.00 -0.30 0.00 0.00 42.92 40.76 2kr4 s ASP 84 CO 0.58 0.30 0.00 0.00 -0.17 0.00 0.00 175.17 175.88