#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr4 h GLY 2 N 0.00 0.00 -6.35 -1.23 0.00 -2.09 -3.45 103.07 89.95 2kr4 h GLY 2 Ca 0.00 0.00 -0.57 0.00 0.00 0.00 0.00 47.33 46.76 2kr4 h GLY 2 CO 0.00 0.00 1.00 -0.56 0.00 0.00 0.00 176.54 176.98 2kr4 s SER 3 N -4.92 6.55 0.13 0.19 0.01 -1.26 -4.98 113.70 109.42 2kr4 s SER 3 Ca 0.07 0.96 -0.24 0.00 1.31 0.00 0.00 55.95 58.05 2kr4 s SER 3 Cb 0.11 -2.54 0.07 0.00 0.21 0.00 0.00 66.02 63.87 2kr4 s SER 3 CO 0.68 -1.23 0.67 0.00 0.41 0.00 0.00 173.24 173.76 2kr4 s ALA 4 N 4.76 -1.63 0.04 1.44 0.00 -1.26 -5.19 121.76 119.92 2kr4 s ALA 4 Ca 0.57 0.55 -0.03 0.00 0.00 0.00 0.00 51.96 53.05 2kr4 s ALA 4 Cb -0.14 0.79 -0.02 0.00 0.00 0.00 0.00 23.12 23.75 2kr4 s ALA 4 CO 0.27 -0.77 0.03 -1.21 0.00 0.00 0.00 175.76 174.09 2kr4 s GLU 5 N -3.63 0.55 -0.02 0.00 2.02 -1.26 -5.17 118.70 111.19 2kr4 s GLU 5 Ca 0.02 -0.90 0.00 0.00 0.02 0.00 0.00 54.97 54.12 2kr4 s GLU 5 Cb -0.01 0.20 -0.04 0.00 0.10 0.00 0.00 34.13 34.39 2kr4 s GLU 5 CO -0.11 -0.12 0.02 0.42 0.02 0.00 0.00 175.26 175.49 2kr4 s ILE 6 N -2.90 4.34 -0.82 -1.63 -1.09 -1.26 -5.08 121.20 112.77 2kr4 s ILE 6 Ca -0.03 -0.48 -0.26 0.00 -2.23 0.00 0.00 60.65 57.65 2kr4 s ILE 6 Cb 0.01 -2.93 0.03 0.00 -1.58 0.00 0.00 42.46 37.99 2kr4 s ILE 6 CO -0.06 0.41 1.37 -0.62 -1.23 0.00 0.00 174.94 174.81 2kr4 s ASP 7 N -1.48 6.20 0.00 3.58 2.15 -1.26 -4.93 116.67 120.93 2kr4 s ASP 7 Ca 0.19 -0.70 -0.05 0.00 0.43 0.00 0.00 52.55 52.43 2kr4 s ASP 7 Cb -0.12 -2.56 -0.22 0.00 -0.30 0.00 0.00 42.92 39.73 2kr4 s ASP 7 CO 0.10 -1.79 3.13 -1.22 -0.17 0.00 0.00 175.17 175.21 2kr4 n TYR 8 N 9.48 0.00 0.30 -5.34 4.01 -1.26 -4.57 117.16 119.79 2kr4 n TYR 8 Ca 0.13 -1.29 0.17 0.00 -0.16 0.00 0.00 57.90 56.75 2kr4 n TYR 8 Cb 0.50 -1.36 0.96 0.00 -0.31 0.00 0.00 39.34 39.12 2kr4 n TYR 8 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 2kr4 h SER 9 N 3.13 0.00 0.55 7.72 4.64 -2.01 -2.67 113.55 124.92 2kr4 h SER 9 Ca 0.15 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.47 2kr4 h SER 9 Cb 1.30 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.39 2kr4 h SER 9 CO 0.23 0.02 -0.14 0.47 -0.87 0.00 0.00 176.83 176.55 2kr4 n ASP 10 N -3.57 0.33 -4.76 4.97 8.00 -1.26 -4.95 116.55 115.30 2kr4 n ASP 10 Ca -0.03 -0.23 -0.41 0.00 0.71 0.00 0.00 54.79 54.83 2kr4 n ASP 10 Cb 0.11 -0.14 -0.02 0.00 -0.02 0.00 0.00 41.12 41.06 2kr4 n ASP 10 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr4 s ALA 11 N -2.69 3.61 0.67 2.24 0.00 -1.01 -5.01 121.76 119.57 2kr4 s ALA 11 Ca 0.22 1.40 -0.13 0.00 0.00 0.00 0.00 51.96 53.46 2kr4 s ALA 11 Cb 0.19 -3.57 0.00 0.00 0.00 0.00 0.00 23.12 19.75 2kr4 s ALA 11 CO 0.52 -0.82 1.07 -1.25 0.00 0.00 0.00 175.76 175.28 2kr4 s PRO 12 N -1.07 2.94 0.55 0.00 0.04 -1.26 -4.96 135.00 131.24 2kr4 s PRO 12 Ca 0.56 1.09 0.23 0.00 0.04 0.00 0.00 61.00 62.92 2kr4 s PRO 12 Cb -0.43 -1.99 1.50 0.00 0.04 0.00 0.00 34.50 33.62 2kr4 s PRO 12 CO 0.50 -1.10 2.16 -0.44 0.04 0.00 0.00 177.00 178.16 2kr4 h ASP 13 N -0.37 0.00 1.01 6.66 3.32 -1.95 -1.93 116.42 123.16 2kr4 h ASP 13 Ca -0.45 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.60 2kr4 h ASP 13 Cb 1.22 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.77 2kr4 h ASP 13 CO 0.56 0.00 0.00 1.05 -1.72 0.00 0.00 179.24 179.13 2kr4 h GLU 14 N 0.00 0.00 -0.01 3.56 4.11 -2.02 -2.71 114.58 117.51 2kr4 h GLU 14 Ca 0.04 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.47 2kr4 h GLU 14 Cb 0.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.44 2kr4 h GLU 14 CO -0.00 0.00 -0.42 1.19 0.07 0.00 0.00 179.01 179.85 2kr4 n PHE 15 N -2.39 0.00 -4.03 2.06 3.72 -0.73 -5.00 117.46 111.10 2kr4 n PHE 15 Ca 0.03 0.00 -0.27 0.00 -0.05 0.00 0.00 57.45 57.16 2kr4 n PHE 15 Cb 0.30 -0.05 -0.05 0.00 -0.94 0.00 0.00 39.48 38.75 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 -2.51 3.09 0.30 -1.08 0.52 -1.02 -1.56 118.95 116.68 2kr4 s ARG 16 Ca 0.20 -0.74 -0.28 0.00 -0.52 0.00 0.00 55.73 54.39 2kr4 s ARG 16 Cb 0.18 -2.77 -0.09 0.00 0.52 0.00 0.00 34.95 32.79 2kr4 s ARG 16 CO 0.57 0.51 0.98 0.16 0.02 0.00 0.00 175.30 177.54 2kr4 s ASP 17 N -3.03 7.34 0.31 0.23 1.47 -0.43 -4.80 116.67 117.76 2kr4 s ASP 17 Ca 0.32 1.97 0.16 0.00 1.18 0.00 0.00 52.55 56.18 2kr4 s ASP 17 Cb -0.11 -2.60 0.30 0.00 -0.34 0.00 0.00 42.92 40.18 2kr4 s ASP 17 CO 0.25 -0.07 1.55 1.55 0.68 0.00 0.00 175.17 179.13 2kr4 h PRO 18 N 3.48 0.00 0.03 2.11 0.13 -1.92 -1.92 132.00 133.91 2kr4 h PRO 18 Ca -0.46 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.66 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 0.66 0.48 -0.01 1.25 -0.23 0.00 0.00 178.00 180.15 2kr4 h LEU 19 N 0.00 -0.03 0.00 1.56 6.46 -1.99 -3.40 115.31 117.91 2kr4 h LEU 19 Ca -0.00 -0.64 0.00 0.00 -0.12 0.00 0.00 57.88 57.12 2kr4 h LEU 19 Cb 1.21 0.01 0.00 0.00 -0.73 0.00 0.00 40.66 41.15 2kr4 h LEU 19 CO 0.06 0.74 -1.21 0.23 -0.62 0.00 0.00 178.44 177.65 2kr4 n MET 20 N -4.72 0.77 -0.93 1.25 2.81 -1.26 -5.01 117.12 110.05 2kr4 n MET 20 Ca -0.07 -0.06 0.00 0.00 -1.81 0.00 0.00 57.70 55.76 2kr4 n MET 20 Cb 0.32 -1.40 0.00 0.00 -0.71 0.00 0.00 33.22 31.43 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 -1.68 -2.40 -4.92 7.83 2.03 -0.72 -5.02 116.55 111.66 2kr4 n ASP 21 Ca 0.01 0.00 -0.26 0.00 0.52 0.00 0.00 54.79 55.07 2kr4 n ASP 21 Cb 0.36 -1.30 -0.00 0.00 -0.72 0.00 0.00 41.12 39.45 2kr4 n ASP 21 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 2kr4 s THR 22 N -2.16 4.79 -0.27 5.18 -4.23 -1.26 -4.74 115.64 112.93 2kr4 s THR 22 Ca 0.00 -0.11 -0.29 0.00 -1.18 0.00 0.00 61.69 60.11 2kr4 s THR 22 Cb 0.00 -3.79 -0.02 0.00 1.34 0.00 0.00 72.50 70.03 2kr4 s THR 22 CO 0.00 -0.67 1.65 -0.22 -0.54 0.00 0.00 174.62 174.84 2kr4 s LEU 23 N -4.60 3.74 0.12 4.79 0.20 -1.26 -1.31 118.68 120.36 2kr4 s LEU 23 Ca 0.45 1.44 -0.12 0.00 0.69 0.00 0.00 54.13 56.59 2kr4 s LEU 23 Cb -0.10 -3.53 -0.10 0.00 -0.43 0.00 0.00 46.19 42.03 2kr4 s LEU 23 CO 0.41 -1.42 1.39 0.00 -0.29 0.00 0.00 176.35 176.44 2kr4 h MET 24 N 11.41 0.87 0.00 1.98 -0.00 -1.60 -3.47 114.93 124.12 2kr4 h MET 24 Ca -0.33 -0.58 0.00 0.00 -0.00 0.00 0.00 59.70 58.79 2kr4 h MET 24 Cb 1.15 0.08 0.00 0.00 -0.00 0.00 0.00 31.60 32.83 2kr4 h MET 24 CO 1.02 1.21 0.00 -2.37 -0.00 0.00 0.00 176.91 176.77 2kr4 n THR 25 N -4.00 0.00 -3.54 -0.10 5.66 -1.26 -4.70 114.28 106.34 2kr4 n THR 25 Ca -0.05 0.00 -0.29 0.00 -3.05 0.00 0.00 64.05 60.66 2kr4 n THR 25 Cb 0.65 0.00 -0.08 0.00 -1.55 0.00 0.00 70.33 69.35 2kr4 n THR 25 CO 0.00 0.00 0.00 0.47 -3.05 0.00 0.00 175.07 172.49 2kr4 n ASP 26 N 0.00 3.80 -4.74 1.09 8.00 -1.26 -4.83 116.55 118.61 2kr4 n ASP 26 Ca 0.00 -3.36 -0.41 0.00 0.71 0.00 0.00 54.79 51.73 2kr4 n ASP 26 Cb 0.00 -0.77 -0.04 0.00 -0.02 0.00 0.00 41.12 40.30 2kr4 n ASP 26 CO 0.00 0.00 0.00 -2.16 -0.39 0.00 0.00 177.20 174.65 2kr4 s PRO 27 N -2.15 4.53 -0.03 -0.24 0.04 -1.26 -1.75 135.00 134.14 2kr4 s PRO 27 Ca 0.34 1.85 0.02 0.00 0.04 0.00 0.00 61.00 63.25 2kr4 s PRO 27 Cb 0.07 -3.23 0.01 0.00 0.04 0.00 0.00 34.50 31.39 2kr4 s PRO 27 CO -0.05 -0.01 -0.06 0.08 0.04 0.00 0.00 177.00 177.00 2kr4 s VAL 28 N -0.33 0.55 -0.03 -0.36 1.01 0.75 -0.78 120.40 121.22 2kr4 s VAL 28 Ca 0.50 -0.21 -0.21 0.00 0.00 0.00 0.00 61.98 62.06 2kr4 s VAL 28 Cb -0.32 -0.52 -0.05 0.00 0.00 0.00 0.00 36.38 35.49 2kr4 s VAL 28 CO 0.38 0.20 0.61 -0.60 0.00 0.00 0.00 175.10 175.69 2kr4 s ARG 29 N 0.40 4.35 0.22 2.72 3.52 0.49 -0.89 118.95 129.77 2kr4 s ARG 29 Ca -0.05 0.75 0.03 0.00 -0.13 0.00 0.00 55.73 56.32 2kr4 s ARG 29 Cb -0.09 -3.38 -0.03 0.00 -1.56 0.00 0.00 34.95 29.89 2kr4 s ARG 29 CO 0.00 0.27 0.36 -0.51 -0.81 0.00 0.00 175.30 174.62 2kr4 s LEU 30 N 0.13 4.28 0.49 -0.88 1.43 0.09 -2.77 118.68 121.46 2kr4 s LEU 30 Ca 0.32 0.19 0.25 0.00 -1.03 0.00 0.00 54.13 53.86 2kr4 s LEU 30 Cb -0.18 -2.97 1.28 0.00 0.03 0.00 0.00 46.19 44.35 2kr4 s LEU 30 CO 0.17 -0.06 2.00 1.55 0.23 0.00 0.00 176.35 180.24 2kr4 h PRO 31 N 1.51 0.00 0.00 1.29 0.13 -1.87 -1.06 132.00 132.01 2kr4 h PRO 31 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2kr4 h PRO 31 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 2kr4 h PRO 31 CO 0.64 0.16 0.00 0.43 -0.23 0.00 0.00 178.00 179.00 2kr4 n SER 32 N -3.65 0.00 0.00 1.44 7.64 -1.26 -4.90 113.62 112.90 2kr4 n SER 32 Ca -0.01 -0.94 0.00 0.00 1.01 0.00 0.00 58.87 58.93 2kr4 n SER 32 Cb 0.29 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.49 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 0.73 0.75 3.78 0.23 0.00 -0.40 -5.08 105.19 105.20 2kr4 n GLY 33 Ca 0.20 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.48 3.58 -0.11 2.61 2.01 -1.25 -4.85 115.64 115.15 2kr4 s THR 34 Ca 0.00 1.27 -0.03 0.00 0.31 0.00 0.00 61.69 63.23 2kr4 s THR 34 Cb 0.00 -3.68 -0.03 0.00 0.01 0.00 0.00 72.50 68.80 2kr4 s THR 34 CO 0.00 0.06 0.01 -0.69 -0.69 0.00 0.00 174.62 173.31 2kr4 s VAL 35 N -1.56 4.39 0.14 3.82 1.01 -1.26 -0.73 120.40 126.20 2kr4 s VAL 35 Ca 0.56 -0.21 0.00 0.00 0.00 0.00 0.00 61.98 62.34 2kr4 s VAL 35 Cb -0.25 -2.88 -0.04 0.00 0.00 0.00 0.00 36.38 33.22 2kr4 s VAL 35 CO 0.31 0.57 0.02 -0.32 0.00 0.00 0.00 175.10 175.68 2kr4 s MET 36 N -0.57 0.96 0.19 2.72 0.00 -0.07 -4.96 119.30 117.57 2kr4 s MET 36 Ca 0.10 -1.45 -0.30 0.00 0.00 0.00 0.00 55.69 54.04 2kr4 s MET 36 Cb -0.12 0.01 -0.08 0.00 0.00 0.00 0.00 34.83 34.64 2kr4 s MET 36 CO 0.02 -0.18 1.01 0.34 0.00 0.00 0.00 175.02 176.21 2kr4 s ASP 37 N -3.09 7.46 0.20 1.11 2.15 -1.26 -0.18 116.67 123.06 2kr4 s ASP 37 Ca 0.22 1.98 -0.11 0.00 0.43 0.00 0.00 52.55 55.07 2kr4 s ASP 37 Cb 0.07 -2.60 0.23 0.00 -0.30 0.00 0.00 42.92 40.31 2kr4 s ASP 37 CO 0.01 -0.04 1.74 -0.09 -0.17 0.00 0.00 175.17 176.62 2kr4 h ARG 38 N 4.77 0.36 -0.45 4.34 2.43 -1.69 -1.75 114.38 122.38 2kr4 h ARG 38 Ca -0.44 -0.02 -0.13 0.00 -0.81 0.00 0.00 59.98 58.57 2kr4 h ARG 38 Cb 1.21 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 30.66 2kr4 h ARG 38 CO 0.70 0.24 -0.25 0.77 -1.51 0.00 0.00 179.97 179.92 2kr4 h SER 39 N 0.37 0.97 -0.32 -3.80 0.02 -1.94 -1.66 113.55 107.19 2kr4 h SER 39 Ca 0.28 -0.38 -0.06 0.00 -0.84 0.00 0.00 61.79 60.79 2kr4 h SER 39 Cb 0.33 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.59 2kr4 h SER 39 CO -0.29 1.16 -0.05 0.40 -1.14 0.00 0.00 176.83 176.91 2kr4 h ILE 40 N 0.80 1.27 -0.29 3.27 2.04 -1.94 -1.43 117.51 121.24 2kr4 h ILE 40 Ca 0.10 -1.07 -0.04 0.00 1.00 0.00 0.00 64.86 64.85 2kr4 h ILE 40 Cb 0.81 1.33 -0.01 0.00 -0.74 0.00 0.00 36.82 38.21 2kr4 h ILE 40 CO 0.07 0.34 0.01 -0.29 0.00 0.00 0.00 178.15 178.28 2kr4 h ILE 41 N 0.37 1.25 -0.20 -0.67 6.09 -1.26 -0.81 117.51 122.29 2kr4 h ILE 41 Ca 0.08 -0.91 -0.08 0.00 -1.37 0.00 0.00 64.86 62.58 2kr4 h ILE 41 Cb 0.53 1.29 -0.01 0.00 0.47 0.00 0.00 36.82 39.09 2kr4 h ILE 41 CO 0.03 0.29 -0.22 0.17 -3.07 0.00 0.00 178.15 175.35 2kr4 h LEU 42 N 0.29 0.35 -0.40 2.19 8.10 -1.34 -0.84 115.31 123.66 2kr4 h LEU 42 Ca 0.08 -0.10 -0.03 0.00 0.11 0.00 0.00 57.88 57.94 2kr4 h LEU 42 Cb 0.42 -0.09 -0.02 0.00 -0.44 0.00 0.00 40.66 40.52 2kr4 h LEU 42 CO 0.01 0.58 0.12 -0.09 -4.11 0.00 0.00 178.44 174.96 2kr4 h ARG 43 N 0.32 0.63 -0.54 0.17 2.43 -1.13 -1.64 114.38 114.61 2kr4 h ARG 43 Ca 0.05 -0.14 -0.10 0.00 -0.81 0.00 0.00 59.98 58.99 2kr4 h ARG 43 Cb 0.57 -0.09 -0.02 0.00 -0.42 0.00 0.00 29.97 30.01 2kr4 h ARG 43 CO 0.04 0.63 -0.04 1.25 -1.51 0.00 0.00 179.97 180.34 2kr4 h HIS 44 N 0.50 1.08 -0.61 2.20 2.76 -0.70 -2.95 115.15 117.43 2kr4 h HIS 44 Ca 0.13 -0.20 0.00 0.00 -2.20 0.00 0.00 60.37 58.10 2kr4 h HIS 44 Cb 0.27 -0.28 -0.03 0.00 1.55 0.00 0.00 27.41 28.92 2kr4 h HIS 44 CO 0.01 0.99 0.39 -0.07 -1.30 0.00 0.00 177.93 177.95 2kr4 h LEU 45 N 0.85 0.71 -1.57 0.26 4.07 -1.10 -0.30 115.31 118.24 2kr4 h LEU 45 Ca 0.15 -0.02 -0.04 0.00 0.08 0.00 0.00 57.88 58.05 2kr4 h LEU 45 Cb 0.58 -0.18 -0.01 0.00 1.08 0.00 0.00 40.66 42.14 2kr4 h LEU 45 CO 0.03 0.53 -0.11 0.25 -1.08 0.00 0.00 178.44 178.06 2kr4 h LEU 46 N 0.84 0.13 0.02 1.67 5.85 -1.13 -2.99 115.31 119.69 2kr4 h LEU 46 Ca 0.22 -0.02 -0.06 0.00 0.84 0.00 0.00 57.88 58.87 2kr4 h LEU 46 Cb -0.07 -0.03 0.01 0.00 0.37 0.00 0.00 40.66 40.93 2kr4 h LEU 46 CO -0.05 0.26 -0.24 -1.13 -0.34 0.00 0.00 178.44 176.95 2kr4 h ASN 47 N 0.14 0.17 -3.80 1.25 -1.24 -1.19 -3.49 115.58 107.42 2kr4 h ASN 47 Ca 0.03 -0.87 0.07 0.00 0.71 0.00 0.00 56.30 56.24 2kr4 h ASN 47 Cb 0.29 -0.05 -0.24 0.00 0.73 0.00 0.00 38.32 39.04 2kr4 h ASN 47 CO 0.02 1.02 0.52 -0.94 -1.29 0.00 0.00 177.43 176.76 2kr4 s SER 48 N -6.36 -0.40 -1.45 1.15 1.04 -0.21 -5.08 113.70 102.40 2kr4 s SER 48 Ca -0.17 0.56 -0.12 0.00 0.48 0.00 0.00 55.95 56.70 2kr4 s SER 48 Cb -0.00 0.50 -0.04 0.00 0.10 0.00 0.00 66.02 66.57 2kr4 s SER 48 CO 0.73 -0.28 2.54 -0.81 0.98 0.00 0.00 173.24 176.40 2kr4 n PRO 49 N 1.24 3.10 -4.03 4.02 -0.04 -1.26 -3.61 135.00 134.42 2kr4 n PRO 49 Ca -0.11 -2.29 -0.08 0.00 -0.04 0.00 0.00 63.50 60.99 2kr4 n PRO 49 Cb 0.57 -2.98 -0.10 0.00 -0.04 0.00 0.00 33.50 30.95 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 2.86 0.19 0.23 0.52 -4.23 -1.21 -1.86 115.64 112.15 2kr4 s THR 50 Ca 0.57 -1.53 -0.30 0.00 -1.18 0.00 0.00 61.69 59.25 2kr4 s THR 50 Cb 0.16 -1.26 -0.09 0.00 1.34 0.00 0.00 72.50 72.65 2kr4 s THR 50 CO -0.06 -0.85 1.32 -0.62 -0.54 0.00 0.00 174.62 173.87 2kr4 s ASP 51 N -2.62 6.86 0.23 3.99 -1.08 -0.43 -4.56 116.67 119.06 2kr4 s ASP 51 Ca 0.02 2.48 0.21 0.00 -0.52 0.00 0.00 52.55 54.74 2kr4 s ASP 51 Cb 0.04 -2.62 0.93 0.00 -1.46 0.00 0.00 42.92 39.82 2kr4 s ASP 51 CO -0.08 -0.53 1.63 -0.81 0.52 0.00 0.00 175.17 175.90 2kr4 n PRO 52 N 2.23 0.15 0.00 4.34 -0.04 -1.26 -2.37 135.00 138.06 2kr4 n PRO 52 Ca 0.05 0.46 0.00 0.00 -0.04 0.00 0.00 63.50 63.97 2kr4 n PRO 52 Cb 0.42 -1.83 0.00 0.00 -0.04 0.00 0.00 33.50 32.05 2kr4 n PRO 52 CO 0.00 0.00 0.00 1.19 -0.04 0.00 0.00 175.50 176.65 2kr4 n PHE 53 N -2.12 0.00 0.02 0.54 3.72 -1.26 -4.90 117.46 113.45 2kr4 n PHE 53 Ca 0.01 0.00 0.07 0.00 -0.05 0.00 0.00 57.45 57.48 2kr4 n PHE 53 Cb 0.16 0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 38.60 2kr4 n PHE 53 CO 0.00 0.00 0.00 -1.71 -0.05 0.00 0.00 176.76 175.00 2kr4 n ASN 54 N -0.95 1.80 -0.14 4.37 2.85 -1.24 -5.03 115.26 116.92 2kr4 n ASN 54 Ca 0.00 -0.03 -0.02 0.00 -0.11 0.00 0.00 54.58 54.42 2kr4 n ASN 54 Cb 0.12 1.61 -0.01 0.00 1.24 0.00 0.00 39.78 42.74 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 -2.11 0.00 0.00 177.26 175.69 2kr4 n ARG 55 N -1.96 -1.48 -1.04 1.20 5.12 -1.00 -4.95 116.66 112.56 2kr4 n ARG 55 Ca -0.02 0.46 -0.32 0.00 -1.93 0.00 0.00 57.85 56.04 2kr4 n ARG 55 Cb 0.35 -4.60 0.13 0.00 -1.16 0.00 0.00 32.46 27.18 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 -1.73 1.63 0.25 5.56 -2.07 -1.26 -4.61 119.66 117.43 2kr4 s GLN 56 Ca 0.00 1.50 -0.31 0.00 -1.82 0.00 0.00 55.36 54.72 2kr4 s GLN 56 Cb 0.00 -1.80 -0.13 0.00 -1.09 0.00 0.00 33.01 29.99 2kr4 s GLN 56 CO 0.00 -2.16 1.48 -0.12 -1.32 0.00 0.00 175.29 173.16 2kr4 n MET 57 N -3.66 2.23 -3.67 9.60 0.00 -1.26 -1.32 117.12 119.04 2kr4 n MET 57 Ca 0.11 0.80 -0.10 0.00 -0.00 0.00 0.00 57.70 58.51 2kr4 n MET 57 Cb 0.52 -2.50 -0.09 0.00 0.00 0.00 0.00 33.22 31.15 2kr4 n MET 57 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 175.97 174.80 2kr4 s LEU 58 N 0.05 -0.42 0.34 -0.89 1.98 -0.77 -4.75 118.68 114.22 2kr4 s LEU 58 Ca 0.68 1.17 -0.03 0.00 -2.89 0.00 0.00 54.13 53.05 2kr4 s LEU 58 Cb -0.61 1.84 0.00 0.00 0.66 0.00 0.00 46.19 48.08 2kr4 s LEU 58 CO 0.48 -0.21 0.48 0.28 -1.89 0.00 0.00 176.35 175.49 2kr4 s THR 59 N 1.29 0.00 0.58 3.68 -1.32 -1.26 -3.32 115.64 115.29 2kr4 s THR 59 Ca -0.08 -1.57 0.28 0.00 -1.21 0.00 0.00 61.69 59.11 2kr4 s THR 59 Cb -0.06 -2.62 0.36 0.00 -1.51 0.00 0.00 72.50 68.67 2kr4 s THR 59 CO -0.13 0.00 2.09 -0.33 -2.21 0.00 0.00 174.62 174.04 2kr4 h GLU 60 N 2.12 0.00 0.00 7.08 5.08 -1.99 -1.75 114.58 125.12 2kr4 h GLU 60 Ca -0.28 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.08 2kr4 h GLU 60 Cb 1.24 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.49 2kr4 h GLU 60 CO 0.39 0.00 0.00 0.66 -1.00 0.00 0.00 179.01 179.06 2kr4 h SER 61 N 0.00 0.00 0.00 1.42 4.64 -2.04 -3.27 113.55 114.31 2kr4 h SER 61 Ca 0.10 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.42 2kr4 h SER 61 Cb 0.53 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.62 2kr4 h SER 61 CO -0.00 0.00 -0.13 0.23 -0.87 0.00 0.00 176.83 176.06 2kr4 n MET 62 N -2.33 1.79 -3.29 4.77 2.81 -0.66 -4.98 117.12 115.23 2kr4 n MET 62 Ca 0.04 -1.37 -0.30 0.00 -1.81 0.00 0.00 57.70 54.26 2kr4 n MET 62 Cb 0.38 -1.47 -0.04 0.00 -0.71 0.00 0.00 33.22 31.37 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 -2.16 4.07 -0.28 4.03 1.43 -1.24 -4.09 118.68 120.45 2kr4 s LEU 63 Ca 0.28 0.88 -0.06 0.00 -1.03 0.00 0.00 54.13 54.20 2kr4 s LEU 63 Cb 0.20 -3.69 0.14 0.00 0.03 0.00 0.00 46.19 42.87 2kr4 s LEU 63 CO 0.39 -0.17 0.59 -0.70 0.23 0.00 0.00 176.35 176.68 2kr4 s GLU 64 N -3.26 0.53 0.34 1.70 2.12 -1.11 -4.98 118.70 114.04 2kr4 s GLU 64 Ca 0.47 1.21 -0.28 0.00 0.36 0.00 0.00 54.97 56.72 2kr4 s GLU 64 Cb -0.11 0.62 -0.12 0.00 0.26 0.00 0.00 34.13 34.79 2kr4 s GLU 64 CO 0.26 -0.36 1.40 -2.30 -0.54 0.00 0.00 175.26 173.72 2kr4 n PRO 65 N 5.43 2.39 -3.19 4.30 -0.02 -1.26 -0.38 135.00 142.27 2kr4 n PRO 65 Ca -0.08 0.84 -0.41 0.00 -2.02 0.00 0.00 63.50 61.83 2kr4 n PRO 65 Cb 0.50 -2.50 -0.07 0.00 -0.02 0.00 0.00 33.50 31.40 2kr4 n PRO 65 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kr4 s VAL 66 N -0.92 4.97 0.07 -1.45 1.01 0.04 -4.82 120.40 119.31 2kr4 s VAL 66 Ca 0.56 0.52 -0.05 0.00 0.00 0.00 0.00 61.98 63.01 2kr4 s VAL 66 Cb -0.53 -3.99 -0.29 0.00 0.00 0.00 0.00 36.38 31.57 2kr4 s VAL 66 CO 0.61 -0.21 1.13 1.55 0.00 0.00 0.00 175.10 178.18 2kr4 h PRO 67 N 8.39 0.28 0.00 2.72 0.13 -1.94 -2.94 132.00 138.65 2kr4 h PRO 67 Ca -0.27 -0.49 0.00 0.00 -0.87 0.00 0.00 66.00 64.37 2kr4 h PRO 67 Cb 1.12 0.18 0.00 0.00 0.13 0.00 0.00 31.00 32.43 2kr4 h PRO 67 CO 0.79 1.23 0.00 1.05 -0.23 0.00 0.00 178.00 180.84 2kr4 h GLU 68 N 0.08 0.00 0.03 0.86 4.11 -1.99 -0.52 114.58 117.15 2kr4 h GLU 68 Ca -0.14 0.00 -0.35 0.00 0.07 0.00 0.00 59.36 58.94 2kr4 h GLU 68 Cb 1.98 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 31.19 2kr4 h GLU 68 CO 0.21 0.00 -1.95 1.28 0.07 0.00 0.00 179.01 178.61 2kr4 n LEU 69 N -3.00 2.24 -0.26 3.06 4.77 -1.25 -4.09 117.00 118.46 2kr4 n LEU 69 Ca -0.00 0.27 0.00 0.00 -0.03 0.00 0.00 56.01 56.25 2kr4 n LEU 69 Cb 0.25 -0.96 0.13 0.00 -2.33 0.00 0.00 43.42 40.51 2kr4 n LEU 69 CO 0.25 0.59 1.11 0.50 -1.33 0.00 0.00 177.39 178.51 2kr4 h LYS 70 N -0.60 0.69 -0.38 3.23 3.64 -1.31 0.79 116.57 122.63 2kr4 h LYS 70 Ca -0.50 -0.04 -0.08 0.00 -1.27 0.00 0.00 60.65 58.76 2kr4 h LYS 70 Cb 1.65 -0.16 -0.02 0.00 -0.41 0.00 0.00 32.23 33.29 2kr4 h LYS 70 CO -0.18 0.46 -0.09 1.49 -2.27 0.00 0.00 179.45 178.86 2kr4 h GLU 71 N 0.71 0.66 -0.13 1.90 4.81 -1.33 -1.46 114.58 119.74 2kr4 h GLU 71 Ca 0.34 -0.20 -0.19 0.00 -0.13 0.00 0.00 59.36 59.19 2kr4 h GLU 71 Cb 0.27 -0.07 0.01 0.00 0.63 0.00 0.00 28.75 29.60 2kr4 h GLU 71 CO -0.22 0.74 -0.65 1.96 -0.73 0.00 0.00 179.01 180.11 2kr4 h GLN 72 N 0.60 0.67 -0.12 1.92 1.08 -1.57 -3.17 115.11 114.52 2kr4 h GLN 72 Ca 0.11 -0.54 -0.00 0.00 -1.45 0.00 0.00 58.65 56.76 2kr4 h GLN 72 Cb 0.52 0.11 -0.01 0.00 -0.05 0.00 0.00 27.48 28.05 2kr4 h GLN 72 CO 0.03 1.16 0.07 0.82 -0.95 0.00 0.00 178.83 179.96 2kr4 h ILE 73 N 0.34 1.09 -0.16 2.54 2.04 -0.71 -2.02 117.51 120.64 2kr4 h ILE 73 Ca -0.04 -0.25 -0.07 0.00 1.00 0.00 0.00 64.86 65.49 2kr4 h ILE 73 Cb 1.28 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 38.39 2kr4 h ILE 73 CO 0.13 0.08 -0.22 0.06 0.00 0.00 0.00 178.15 178.21 2kr4 h GLN 74 N 0.10 0.27 -0.23 2.37 -0.00 -1.38 0.13 115.11 116.36 2kr4 h GLN 74 Ca 0.04 -0.08 -0.07 0.00 -0.00 0.00 0.00 58.65 58.54 2kr4 h GLN 74 Cb 0.07 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.52 2kr4 h GLN 74 CO -0.01 0.48 -0.12 0.00 -0.00 0.00 0.00 178.83 179.19 2kr4 h ALA 75 N 1.53 0.33 -0.37 0.06 0.00 -1.51 -2.20 119.26 117.10 2kr4 h ALA 75 Ca 0.04 -0.31 -0.06 0.00 0.00 0.00 0.00 54.91 54.59 2kr4 h ALA 75 Cb 0.53 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.22 2kr4 h ALA 75 CO 0.04 0.19 0.01 2.35 0.00 0.00 0.00 179.25 181.84 2kr4 h TRP 76 N 0.21 0.70 -0.49 0.00 7.01 -0.99 -1.00 115.95 121.39 2kr4 h TRP 76 Ca 0.05 -0.12 -0.04 0.00 2.11 0.00 0.00 58.89 60.90 2kr4 h TRP 76 Cb 0.62 -0.18 -0.02 0.00 -2.10 0.00 0.00 29.16 27.47 2kr4 h TRP 76 CO 0.06 0.73 0.16 0.52 -2.79 0.00 0.00 178.44 177.12 2kr4 h MET 77 N 0.47 0.71 -0.38 2.65 2.86 -1.05 -0.89 114.93 119.30 2kr4 h MET 77 Ca 0.11 -0.12 -0.12 0.00 -2.06 0.00 0.00 59.70 57.51 2kr4 h MET 77 Cb 0.44 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.97 2kr4 h MET 77 CO 0.02 0.62 -0.26 -0.09 1.06 0.00 0.00 176.91 178.25 2kr4 h ARG 78 N 0.70 0.78 -0.65 1.72 1.12 -1.19 -1.22 114.38 115.65 2kr4 h ARG 78 Ca 0.16 -0.33 -0.08 0.00 -1.11 0.00 0.00 59.98 58.62 2kr4 h ARG 78 Cb 0.20 -0.03 -0.03 0.00 -0.01 0.00 0.00 29.97 30.11 2kr4 h ARG 78 CO -0.01 0.95 0.10 1.49 -3.11 0.00 0.00 179.97 179.39 2kr4 h GLU 79 N 0.67 1.06 -0.14 0.20 4.81 -0.73 -0.91 114.58 119.55 2kr4 h GLU 79 Ca 0.08 -0.28 -0.17 0.00 -0.13 0.00 0.00 59.36 58.86 2kr4 h GLU 79 Cb 0.78 -0.13 -0.00 0.00 0.63 0.00 0.00 28.75 30.03 2kr4 h GLU 79 CO 0.06 0.98 -0.63 0.87 -0.73 0.00 0.00 179.01 179.56 2kr4 h LYS 80 N 1.00 0.50 0.02 1.92 1.79 -1.07 -3.29 116.57 117.43 2kr4 h LYS 80 Ca 0.20 -0.35 -0.23 0.00 -2.18 0.00 0.00 60.65 58.08 2kr4 h LYS 80 Cb 0.44 0.06 -0.03 0.00 -1.58 0.00 0.00 32.23 31.11 2kr4 h LYS 80 CO 0.01 0.97 -1.17 1.96 -1.08 0.00 0.00 179.45 180.14 2kr4 h GLN 81 N 0.37 0.04 0.00 3.15 4.20 -1.20 -3.48 115.11 118.18 2kr4 h GLN 81 Ca -0.01 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.63 2kr4 h GLN 81 Cb 1.19 0.02 0.00 0.00 0.30 0.00 0.00 27.48 28.99 2kr4 h GLN 81 CO 0.11 0.94 0.00 0.43 -0.67 0.00 0.00 178.83 179.65 2kr4 n SER 82 N -3.32 0.00 -0.88 1.46 7.64 -0.35 -4.81 113.62 113.35 2kr4 n SER 82 Ca -0.05 0.00 0.12 0.00 1.01 0.00 0.00 58.87 59.95 2kr4 n SER 82 Cb 0.97 -0.88 0.27 0.00 -1.01 0.00 0.00 64.21 63.56 2kr4 n SER 82 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2kr4 n SER 83 N 0.00 2.66 0.00 6.43 7.64 -1.26 -5.06 113.62 124.03 2kr4 n SER 83 Ca 0.00 -1.87 0.00 0.00 1.01 0.00 0.00 58.87 58.01 2kr4 n SER 83 Cb 0.00 -0.15 0.00 0.00 -1.01 0.00 0.00 64.21 63.05 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kr4 n ASP 84 N 1.00 0.00 0.00 6.43 2.03 -1.26 -5.22 116.55 119.53 2kr4 n ASP 84 Ca 0.17 0.00 0.04 0.00 0.52 0.00 0.00 54.79 55.53 2kr4 n ASP 84 Cb 0.50 0.00 0.24 0.00 -0.72 0.00 0.00 41.12 41.14 2kr4 n ASP 84 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28