#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 1.76 3.75 -1.23 0.00 -1.26 -5.03 105.19 103.19 2kr4 n GLY 2 Ca 0.00 -0.66 -0.37 0.00 0.00 0.00 0.00 46.02 44.99 2kr4 n GLY 2 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kr4 s SER 3 N -1.07 5.41 0.27 1.61 0.01 -1.26 -5.05 113.70 113.61 2kr4 s SER 3 Ca 0.40 2.52 -0.21 0.00 1.31 0.00 0.00 55.95 59.98 2kr4 s SER 3 Cb 0.21 -2.61 0.02 0.00 0.21 0.00 0.00 66.02 63.85 2kr4 s SER 3 CO 0.28 -1.46 0.70 0.00 0.41 0.00 0.00 173.24 173.17 2kr4 s ALA 4 N -1.46 -1.22 0.06 1.44 0.00 -1.26 -5.20 121.76 114.12 2kr4 s ALA 4 Ca 0.72 -0.25 -0.00 0.00 0.00 0.00 0.00 51.96 52.44 2kr4 s ALA 4 Cb -0.34 0.86 -0.04 0.00 0.00 0.00 0.00 23.12 23.60 2kr4 s ALA 4 CO 0.39 -1.00 -0.04 -1.21 0.00 0.00 0.00 175.76 173.90 2kr4 s GLU 5 N -3.91 0.63 0.37 0.00 2.02 -1.26 -5.15 118.70 111.40 2kr4 s GLU 5 Ca 0.10 -1.17 -0.27 0.00 0.02 0.00 0.00 54.97 53.66 2kr4 s GLU 5 Cb -0.05 0.07 -0.09 0.00 0.10 0.00 0.00 34.13 34.16 2kr4 s GLU 5 CO 0.05 -0.07 1.23 0.42 0.02 0.00 0.00 175.26 176.90 2kr4 s ILE 6 N -3.49 2.95 -0.12 -1.63 1.09 -1.26 -5.01 121.20 113.73 2kr4 s ILE 6 Ca 0.05 0.87 -0.29 0.00 -1.10 0.00 0.00 60.65 60.18 2kr4 s ILE 6 Cb 0.05 -3.52 -0.02 0.00 -1.06 0.00 0.00 42.46 37.90 2kr4 s ILE 6 CO -0.07 0.14 1.27 1.51 -0.10 0.00 0.00 174.94 177.69 2kr4 s ASP 7 N -0.84 6.95 -0.32 3.58 -4.77 -1.26 -4.95 116.67 115.06 2kr4 s ASP 7 Ca 0.53 1.78 0.04 0.00 -3.30 0.00 0.00 52.55 51.60 2kr4 s ASP 7 Cb -0.35 -2.54 0.54 0.00 -1.09 0.00 0.00 42.92 39.47 2kr4 s ASP 7 CO 0.45 -0.72 1.67 -1.22 0.70 0.00 0.00 175.17 176.05 2kr4 n TYR 8 N 6.19 2.26 0.30 2.11 4.01 -1.26 -4.54 117.16 126.22 2kr4 n TYR 8 Ca 0.13 -1.39 0.20 0.00 -0.16 0.00 0.00 57.90 56.68 2kr4 n TYR 8 Cb 0.45 -0.73 1.08 0.00 -0.31 0.00 0.00 39.34 39.82 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 1.13 0.00 0.57 7.72 0.02 -1.99 -1.67 113.55 119.33 2kr4 h SER 9 Ca 0.42 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.37 2kr4 h SER 9 Cb 2.33 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.87 2kr4 h SER 9 CO 0.78 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.80 2kr4 n ASP 10 N -2.90 0.00 -4.77 3.07 2.03 -1.26 -4.93 116.55 107.79 2kr4 n ASP 10 Ca -0.03 -0.09 -0.40 0.00 0.52 0.00 0.00 54.79 54.80 2kr4 n ASP 10 Cb 0.08 -0.30 -0.00 0.00 -0.72 0.00 0.00 41.12 40.17 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 -2.60 3.33 0.71 -1.67 0.00 -0.63 -5.01 121.76 115.90 2kr4 s ALA 11 Ca 0.26 1.32 -0.13 0.00 0.00 0.00 0.00 51.96 53.41 2kr4 s ALA 11 Cb 0.19 -3.52 0.02 0.00 0.00 0.00 0.00 23.12 19.82 2kr4 s ALA 11 CO 0.44 -0.88 1.09 -1.25 0.00 0.00 0.00 175.76 175.16 2kr4 s PRO 12 N -2.18 2.60 0.61 0.00 0.04 -1.26 -4.87 135.00 129.94 2kr4 s PRO 12 Ca 0.56 1.24 0.38 0.00 0.04 0.00 0.00 61.00 63.22 2kr4 s PRO 12 Cb -0.40 -1.94 2.00 0.00 0.04 0.00 0.00 34.50 34.20 2kr4 s PRO 12 CO 0.52 -1.38 2.24 0.22 0.04 0.00 0.00 177.00 178.64 2kr4 h ASP 13 N -0.53 0.00 1.52 6.66 3.58 -1.95 -1.35 116.42 124.35 2kr4 h ASP 13 Ca -0.45 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.00 2kr4 h ASP 13 Cb 1.23 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.28 2kr4 h ASP 13 CO 0.53 0.02 0.00 1.05 -2.88 0.00 0.00 179.24 177.96 2kr4 h GLU 14 N 0.00 0.00 0.00 0.28 4.11 -2.02 -3.21 114.58 113.74 2kr4 h GLU 14 Ca -0.00 0.00 -0.03 0.00 0.07 0.00 0.00 59.36 59.40 2kr4 h GLU 14 Cb 0.15 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.40 2kr4 h GLU 14 CO 0.00 0.00 -1.57 1.19 0.07 0.00 0.00 179.01 178.71 2kr4 n PHE 15 N -2.63 0.48 -3.39 2.06 3.72 -0.53 -4.98 117.46 112.19 2kr4 n PHE 15 Ca 0.04 0.14 -0.36 0.00 -0.05 0.00 0.00 57.45 57.23 2kr4 n PHE 15 Cb 0.43 -0.76 -0.06 0.00 -0.94 0.00 0.00 39.48 38.15 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 -3.36 3.97 0.51 -1.08 0.52 -1.06 -2.07 118.95 116.38 2kr4 s ARG 16 Ca -0.05 0.47 -0.18 0.00 -0.52 0.00 0.00 55.73 55.46 2kr4 s ARG 16 Cb 0.11 -2.99 -0.08 0.00 0.52 0.00 0.00 34.95 32.51 2kr4 s ARG 16 CO 0.85 0.52 1.00 0.16 0.02 0.00 0.00 175.30 177.85 2kr4 s ASP 17 N -1.61 6.50 0.06 0.23 1.47 -0.14 -4.85 116.67 118.32 2kr4 s ASP 17 Ca 0.35 1.68 0.03 0.00 1.18 0.00 0.00 52.55 55.79 2kr4 s ASP 17 Cb -0.15 -2.52 -0.24 0.00 -0.34 0.00 0.00 42.92 39.66 2kr4 s ASP 17 CO 0.19 -0.67 1.06 1.55 0.68 0.00 0.00 175.17 177.98 2kr4 h PRO 18 N 1.09 0.11 0.01 2.11 0.13 -1.95 -3.01 132.00 130.50 2kr4 h PRO 18 Ca -0.48 -0.18 -0.00 0.00 -0.87 0.00 0.00 66.00 64.47 2kr4 h PRO 18 Cb 1.19 0.07 0.00 0.00 0.13 0.00 0.00 31.00 32.39 2kr4 h PRO 18 CO 0.60 0.99 -0.00 1.25 -0.23 0.00 0.00 178.00 180.61 2kr4 h LEU 19 N 0.03 -0.01 0.00 1.56 7.12 -1.98 -3.37 115.31 118.67 2kr4 h LEU 19 Ca -0.13 -0.76 0.00 0.00 0.13 0.00 0.00 57.88 57.12 2kr4 h LEU 19 Cb 1.90 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 42.04 2kr4 h LEU 19 CO 0.14 0.85 -0.53 0.23 -0.13 0.00 0.00 178.44 179.00 2kr4 n MET 20 N -4.67 0.11 -3.30 1.25 2.81 -1.26 -4.99 117.12 107.07 2kr4 n MET 20 Ca -0.08 0.03 -0.24 0.00 -1.81 0.00 0.00 57.70 55.60 2kr4 n MET 20 Cb 0.37 -1.56 0.05 0.00 -0.71 0.00 0.00 33.22 31.36 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 -1.72 -5.94 -3.96 7.83 2.03 -1.13 -4.99 116.55 108.66 2kr4 n ASP 21 Ca 0.05 -0.41 -0.13 0.00 0.52 0.00 0.00 54.79 54.82 2kr4 n ASP 21 Cb 0.37 -4.76 -0.08 0.00 -0.72 0.00 0.00 41.12 35.93 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 -3.21 0.00 -0.07 5.18 -1.32 -1.25 -4.93 115.64 110.03 2kr4 s THR 22 Ca 0.43 -1.86 -0.30 0.00 -1.21 0.00 0.00 61.69 58.76 2kr4 s THR 22 Cb -0.20 -2.46 -0.06 0.00 -1.51 0.00 0.00 72.50 68.28 2kr4 s THR 22 CO 0.53 0.00 1.78 -0.22 -2.21 0.00 0.00 174.62 174.50 2kr4 s LEU 23 N -3.17 4.22 0.19 9.08 0.20 -1.26 -0.97 118.68 126.96 2kr4 s LEU 23 Ca 0.36 2.23 -0.08 0.00 0.69 0.00 0.00 54.13 57.32 2kr4 s LEU 23 Cb 0.04 -3.53 0.08 0.00 -0.43 0.00 0.00 46.19 42.36 2kr4 s LEU 23 CO 0.14 -1.09 1.63 0.00 -0.29 0.00 0.00 176.35 176.74 2kr4 h MET 24 N 10.44 1.02 0.00 1.98 -0.00 -1.75 -3.47 114.93 123.16 2kr4 h MET 24 Ca -0.41 -0.35 0.00 0.00 -0.00 0.00 0.00 59.70 58.94 2kr4 h MET 24 Cb 1.19 -0.08 0.00 0.00 -0.00 0.00 0.00 31.60 32.72 2kr4 h MET 24 CO 0.96 1.04 0.00 2.41 -0.00 0.00 0.00 176.91 181.32 2kr4 n THR 25 N -4.16 0.00 -3.82 -0.10 -1.04 -1.26 -4.73 114.28 99.17 2kr4 n THR 25 Ca 0.02 0.00 -0.32 0.00 -2.04 0.00 0.00 64.05 61.72 2kr4 n THR 25 Cb 0.38 0.00 -0.11 0.00 -1.82 0.00 0.00 70.33 68.78 2kr4 n THR 25 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 2kr4 s ASP 26 N 0.00 5.07 0.19 8.00 1.01 -1.26 -4.79 116.67 124.89 2kr4 s ASP 26 Ca 0.00 -3.52 -0.30 0.00 0.71 0.00 0.00 52.55 49.44 2kr4 s ASP 26 Cb 0.00 -1.74 -0.08 0.00 1.01 0.00 0.00 42.92 42.11 2kr4 s ASP 26 CO 0.00 -0.18 1.19 -2.16 0.21 0.00 0.00 175.17 174.24 2kr4 s PRO 27 N -1.01 4.50 -0.04 8.23 0.04 -1.26 -2.10 135.00 143.36 2kr4 s PRO 27 Ca 0.23 1.87 0.00 0.00 0.04 0.00 0.00 61.00 63.14 2kr4 s PRO 27 Cb -0.12 -3.24 0.03 0.00 0.04 0.00 0.00 34.50 31.21 2kr4 s PRO 27 CO -0.10 -0.07 -0.01 0.08 0.04 0.00 0.00 177.00 176.93 2kr4 s VAL 28 N -0.13 0.31 0.02 -0.36 1.01 0.53 -0.89 120.40 120.89 2kr4 s VAL 28 Ca 0.52 0.04 -0.19 0.00 0.00 0.00 0.00 61.98 62.35 2kr4 s VAL 28 Cb -0.33 -0.40 -0.06 0.00 0.00 0.00 0.00 36.38 35.59 2kr4 s VAL 28 CO 0.37 0.19 0.55 -0.60 0.00 0.00 0.00 175.10 175.61 2kr4 s ARG 29 N 1.17 4.21 0.41 2.72 3.52 0.32 -1.10 118.95 130.20 2kr4 s ARG 29 Ca -0.08 0.67 0.03 0.00 -0.13 0.00 0.00 55.73 56.22 2kr4 s ARG 29 Cb -0.14 -3.29 -0.00 0.00 -1.56 0.00 0.00 34.95 29.96 2kr4 s ARG 29 CO -0.02 0.52 0.60 -0.51 -0.81 0.00 0.00 175.30 175.08 2kr4 s LEU 30 N -0.65 3.75 0.57 -0.88 1.02 0.11 -1.93 118.68 120.68 2kr4 s LEU 30 Ca 0.29 0.10 0.34 0.00 0.02 0.00 0.00 54.13 54.88 2kr4 s LEU 30 Cb -0.18 -3.00 1.68 0.00 0.02 0.00 0.00 46.19 44.71 2kr4 s LEU 30 CO 0.17 -0.62 2.12 1.55 0.02 0.00 0.00 176.35 179.59 2kr4 h PRO 31 N 0.57 0.00 0.00 1.29 0.13 -1.88 -1.33 132.00 130.78 2kr4 h PRO 31 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2kr4 h PRO 31 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 2kr4 h PRO 31 CO 0.55 0.05 0.00 -1.13 -0.23 0.00 0.00 178.00 177.25 2kr4 n SER 32 N -3.30 0.15 0.00 1.44 3.41 -1.26 -4.91 113.62 109.16 2kr4 n SER 32 Ca -0.01 0.54 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 2kr4 n SER 32 Cb 0.22 -0.57 0.00 0.00 -0.26 0.00 0.00 64.21 63.60 2kr4 n SER 32 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kr4 n GLY 33 N -0.03 1.50 3.77 5.00 0.00 -0.50 -5.06 105.19 109.87 2kr4 n GLY 33 Ca 0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.62 2.92 -0.13 2.61 2.01 -1.26 -4.75 115.64 114.42 2kr4 s THR 34 Ca 0.00 0.71 -0.05 0.00 0.31 0.00 0.00 61.69 62.66 2kr4 s THR 34 Cb 0.00 -3.37 -0.04 0.00 0.01 0.00 0.00 72.50 69.10 2kr4 s THR 34 CO 0.00 0.01 0.04 -0.69 -0.69 0.00 0.00 174.62 173.29 2kr4 s VAL 35 N -1.47 4.60 0.18 3.82 1.01 -1.26 -0.71 120.40 126.56 2kr4 s VAL 35 Ca 0.64 -0.12 0.01 0.00 0.00 0.00 0.00 61.98 62.50 2kr4 s VAL 35 Cb -0.31 -3.00 -0.05 0.00 0.00 0.00 0.00 36.38 33.02 2kr4 s VAL 35 CO 0.38 0.54 0.03 -0.32 0.00 0.00 0.00 175.10 175.73 2kr4 s MET 36 N -0.29 1.11 0.25 2.72 0.00 -0.26 -4.95 119.30 117.87 2kr4 s MET 36 Ca 0.08 -1.54 -0.30 0.00 0.00 0.00 0.00 55.69 53.92 2kr4 s MET 36 Cb -0.12 -0.15 -0.09 0.00 0.00 0.00 0.00 34.83 34.47 2kr4 s MET 36 CO 0.02 -0.18 1.19 0.34 0.00 0.00 0.00 175.02 176.38 2kr4 s ASP 37 N -3.16 7.08 0.18 1.11 2.15 -1.26 -0.35 116.67 122.42 2kr4 s ASP 37 Ca 0.26 2.34 -0.15 0.00 0.43 0.00 0.00 52.55 55.43 2kr4 s ASP 37 Cb 0.07 -2.62 0.15 0.00 -0.30 0.00 0.00 42.92 40.22 2kr4 s ASP 37 CO 0.05 -0.33 1.69 -0.09 -0.17 0.00 0.00 175.17 176.32 2kr4 h ARG 38 N 4.39 0.10 -0.31 4.34 2.43 -1.76 -2.30 114.38 121.26 2kr4 h ARG 38 Ca -0.46 -0.01 -0.18 0.00 -0.81 0.00 0.00 59.98 58.53 2kr4 h ARG 38 Cb 1.22 -0.02 -0.00 0.00 -0.42 0.00 0.00 29.97 30.74 2kr4 h ARG 38 CO 0.70 0.06 -0.50 0.77 -1.51 0.00 0.00 179.97 179.50 2kr4 h SER 39 N 0.10 0.95 -0.42 -3.80 0.02 -1.94 -2.71 113.55 105.74 2kr4 h SER 39 Ca 0.23 -0.48 -0.04 0.00 -0.84 0.00 0.00 61.79 60.65 2kr4 h SER 39 Cb 0.34 -0.27 -0.02 0.00 0.14 0.00 0.00 62.40 62.59 2kr4 h SER 39 CO -0.39 1.27 0.09 0.40 -1.14 0.00 0.00 176.83 177.07 2kr4 h ILE 40 N 0.68 1.23 -0.34 3.27 2.04 -1.94 -0.93 117.51 121.52 2kr4 h ILE 40 Ca 0.03 -0.82 -0.05 0.00 1.00 0.00 0.00 64.86 65.02 2kr4 h ILE 40 Cb 1.09 0.96 -0.01 0.00 -0.74 0.00 0.00 36.82 38.12 2kr4 h ILE 40 CO 0.11 0.29 0.02 -0.29 0.00 0.00 0.00 178.15 178.27 2kr4 h ILE 41 N 0.55 1.25 0.00 -0.67 6.09 -1.44 -1.47 117.51 121.82 2kr4 h ILE 41 Ca 0.13 -0.93 -0.09 0.00 -1.37 0.00 0.00 64.86 62.60 2kr4 h ILE 41 Cb 0.33 1.19 -0.01 0.00 0.47 0.00 0.00 36.82 38.80 2kr4 h ILE 41 CO 0.00 0.31 -0.41 0.17 -3.07 0.00 0.00 178.15 175.15 2kr4 h LEU 42 N 0.41 0.00 -0.65 2.19 8.10 -1.49 -1.49 115.31 122.38 2kr4 h LEU 42 Ca 0.10 0.00 -0.13 0.00 0.11 0.00 0.00 57.88 57.96 2kr4 h LEU 42 Cb 0.42 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 40.63 2kr4 h LEU 42 CO 0.01 0.41 -0.32 -0.09 -4.11 0.00 0.00 178.44 174.34 2kr4 h ARG 43 N 0.00 0.70 -0.13 0.17 9.65 -0.99 -3.09 114.38 120.68 2kr4 h ARG 43 Ca -0.00 -0.32 -0.18 0.00 -1.10 0.00 0.00 59.98 58.37 2kr4 h ARG 43 Cb 0.78 -0.01 -0.00 0.00 -1.39 0.00 0.00 29.97 29.34 2kr4 h ARG 43 CO 0.05 0.93 -0.67 1.25 2.80 0.00 0.00 179.97 184.33 2kr4 h HIS 44 N 0.59 0.69 -0.74 2.20 2.76 -0.88 -3.20 115.15 116.56 2kr4 h HIS 44 Ca 0.07 -0.28 0.13 0.00 -2.20 0.00 0.00 60.37 58.09 2kr4 h HIS 44 Cb 0.83 -0.12 -0.05 0.00 1.55 0.00 0.00 27.41 29.63 2kr4 h HIS 44 CO 0.04 1.04 0.49 -0.07 -1.30 0.00 0.00 177.93 178.13 2kr4 h LEU 45 N 0.38 0.44 -1.46 0.26 3.38 -1.24 -0.21 115.31 116.86 2kr4 h LEU 45 Ca -0.02 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.93 2kr4 h LEU 45 Cb 1.24 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.91 2kr4 h LEU 45 CO 0.12 0.24 -0.11 0.25 0.09 0.00 0.00 178.44 179.03 2kr4 h LEU 46 N 0.48 0.20 0.13 1.67 5.85 -1.53 -3.20 115.31 118.90 2kr4 h LEU 46 Ca 0.36 -0.04 -0.20 0.00 0.84 0.00 0.00 57.88 58.84 2kr4 h LEU 46 Cb 0.73 -0.05 0.01 0.00 0.37 0.00 0.00 40.66 41.72 2kr4 h LEU 46 CO -0.12 0.34 -0.93 -1.13 -0.34 0.00 0.00 178.44 176.26 2kr4 h ASN 47 N 0.21 0.43 -4.72 1.25 -0.73 -1.18 -3.49 115.58 107.35 2kr4 h ASN 47 Ca 0.04 -0.93 -0.00 0.00 1.87 0.00 0.00 56.30 57.28 2kr4 h ASN 47 Cb 0.33 -0.14 -0.19 0.00 0.27 0.00 0.00 38.32 38.59 2kr4 h ASN 47 CO 0.02 1.43 0.32 -0.94 -0.37 0.00 0.00 177.43 177.89 2kr4 s SER 48 N -6.96 -0.55 -1.31 1.15 1.04 -0.49 -5.07 113.70 101.51 2kr4 s SER 48 Ca -0.15 0.52 -0.08 0.00 0.48 0.00 0.00 55.95 56.71 2kr4 s SER 48 Cb 0.02 0.46 -0.09 0.00 0.10 0.00 0.00 66.02 66.51 2kr4 s SER 48 CO 0.81 -0.56 2.71 -0.81 0.98 0.00 0.00 173.24 176.37 2kr4 n PRO 49 N 0.67 3.07 -3.87 4.02 -0.04 -1.26 -3.68 135.00 133.92 2kr4 n PRO 49 Ca -0.16 -1.88 -0.09 0.00 -0.04 0.00 0.00 63.50 61.33 2kr4 n PRO 49 Cb 0.58 -2.64 -0.06 0.00 -0.04 0.00 0.00 33.50 31.34 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 2.51 0.07 0.31 0.52 -4.23 -1.25 -1.35 115.64 112.22 2kr4 s THR 50 Ca 0.59 -1.16 -0.29 0.00 -1.18 0.00 0.00 61.69 59.66 2kr4 s THR 50 Cb 0.16 -1.64 -0.11 0.00 1.34 0.00 0.00 72.50 72.26 2kr4 s THR 50 CO -0.05 -0.33 1.43 -0.62 -0.54 0.00 0.00 174.62 174.51 2kr4 s ASP 51 N -2.92 6.58 0.43 3.99 -1.08 -0.34 -4.54 116.67 118.78 2kr4 s ASP 51 Ca 0.12 2.80 0.29 0.00 -0.52 0.00 0.00 52.55 55.25 2kr4 s ASP 51 Cb 0.03 -2.64 1.19 0.00 -1.46 0.00 0.00 42.92 40.03 2kr4 s ASP 51 CO -0.04 -0.72 1.87 1.55 0.52 0.00 0.00 175.17 178.35 2kr4 h PRO 52 N 4.01 0.00 0.00 4.34 0.13 -1.93 -1.45 132.00 137.09 2kr4 h PRO 52 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 2kr4 h PRO 52 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 2kr4 h PRO 52 CO 0.71 0.00 0.00 1.19 -0.23 0.00 0.00 178.00 179.67 2kr4 n PHE 53 N -2.74 0.00 0.00 1.56 3.72 -1.26 -4.83 117.46 113.92 2kr4 n PHE 53 Ca 0.01 -0.34 0.00 0.00 -0.05 0.00 0.00 57.45 57.07 2kr4 n PHE 53 Cb 0.28 -0.03 0.00 0.00 -0.94 0.00 0.00 39.48 38.79 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 -0.34 0.00 -2.17 4.37 2.85 -1.24 -5.07 115.26 113.66 2kr4 n ASN 54 Ca 0.00 0.00 -0.20 0.00 -0.11 0.00 0.00 54.58 54.27 2kr4 n ASN 54 Cb 0.23 0.00 -0.02 0.00 1.24 0.00 0.00 39.78 41.23 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 -0.37 -1.55 -1.49 1.20 1.74 -0.55 -4.97 116.66 110.67 2kr4 n ARG 55 Ca 0.00 0.98 -0.33 0.00 -0.77 0.00 0.00 57.85 57.73 2kr4 n ARG 55 Cb 0.00 -5.55 0.08 0.00 -1.02 0.00 0.00 32.46 25.97 2kr4 n ARG 55 CO 0.00 0.00 0.00 1.14 -1.52 0.00 0.00 177.63 177.25 2kr4 s GLN 56 N -4.84 2.38 0.47 5.56 -2.07 -1.26 -4.70 119.66 115.19 2kr4 s GLN 56 Ca 0.00 1.46 -0.25 0.00 -1.82 0.00 0.00 55.36 54.75 2kr4 s GLN 56 Cb 0.00 -1.89 -0.08 0.00 -1.09 0.00 0.00 33.01 29.95 2kr4 s GLN 56 CO 0.00 -1.59 1.41 -1.64 -1.32 0.00 0.00 175.29 172.15 2kr4 s MET 57 N -4.24 3.60 -0.21 9.60 -1.94 -1.26 -1.20 119.30 123.64 2kr4 s MET 57 Ca 0.68 2.37 -0.17 0.00 -1.71 0.00 0.00 55.69 56.86 2kr4 s MET 57 Cb -0.22 -2.59 0.06 0.00 2.01 0.00 0.00 34.83 34.09 2kr4 s MET 57 CO 0.46 -0.87 0.55 -1.17 -0.01 0.00 0.00 175.02 173.99 2kr4 s LEU 58 N -2.85 -0.25 0.08 -0.03 1.98 -0.46 -4.71 118.68 112.42 2kr4 s LEU 58 Ca 0.63 1.15 0.04 0.00 -2.89 0.00 0.00 54.13 53.05 2kr4 s LEU 58 Cb -0.43 1.89 -0.03 0.00 0.66 0.00 0.00 46.19 48.28 2kr4 s LEU 58 CO 0.54 -0.20 -0.10 -0.89 -1.89 0.00 0.00 176.35 173.81 2kr4 s THR 59 N 0.70 0.87 0.54 3.68 2.01 -1.26 -3.84 115.64 118.34 2kr4 s THR 59 Ca -0.03 -1.41 0.23 0.00 0.31 0.00 0.00 61.69 60.79 2kr4 s THR 59 Cb -0.05 -1.09 0.35 0.00 0.01 0.00 0.00 72.50 71.72 2kr4 s THR 59 CO -0.05 -0.43 2.07 -0.33 -0.69 0.00 0.00 174.62 175.19 2kr4 h GLU 60 N 3.99 0.00 0.00 4.92 5.08 -2.00 -1.44 114.58 125.12 2kr4 h GLU 60 Ca -0.38 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.98 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 0.47 0.00 0.00 -1.13 -1.00 0.00 0.00 179.01 177.35 2kr4 n SER 61 N -4.32 0.69 0.00 1.42 3.41 -1.26 -2.92 113.62 110.65 2kr4 n SER 61 Ca 0.04 0.67 0.12 0.00 -0.26 0.00 0.00 58.87 59.44 2kr4 n SER 61 Cb 0.38 -0.82 0.22 0.00 -0.26 0.00 0.00 64.21 63.73 2kr4 n SER 61 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 2kr4 n MET 62 N -2.27 0.01 -3.11 4.33 2.81 -0.54 -4.96 117.12 113.39 2kr4 n MET 62 Ca 0.02 0.00 -0.32 0.00 -1.81 0.00 0.00 57.70 55.59 2kr4 n MET 62 Cb 0.23 -1.50 -0.05 0.00 -0.71 0.00 0.00 33.22 31.18 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 -3.02 4.03 -0.17 4.03 1.43 -1.15 -3.88 118.68 119.94 2kr4 s LEU 63 Ca 0.11 1.21 -0.05 0.00 -1.03 0.00 0.00 54.13 54.36 2kr4 s LEU 63 Cb 0.17 -4.03 0.08 0.00 0.03 0.00 0.00 46.19 42.45 2kr4 s LEU 63 CO 0.71 -0.23 0.34 -0.70 0.23 0.00 0.00 176.35 176.70 2kr4 s GLU 64 N -3.14 0.24 0.35 1.70 2.12 -0.81 -4.99 118.70 114.18 2kr4 s GLU 64 Ca 0.53 0.83 -0.28 0.00 0.36 0.00 0.00 54.97 56.41 2kr4 s GLU 64 Cb -0.10 0.03 -0.12 0.00 0.26 0.00 0.00 34.13 34.20 2kr4 s GLU 64 CO 0.20 -0.32 1.35 -2.30 -0.54 0.00 0.00 175.26 173.66 2kr4 n PRO 65 N 5.37 2.28 -3.17 4.30 -0.02 -1.26 -0.52 135.00 141.98 2kr4 n PRO 65 Ca -0.07 0.80 -0.41 0.00 -2.02 0.00 0.00 63.50 61.80 2kr4 n PRO 65 Cb 0.50 -2.43 -0.07 0.00 -0.02 0.00 0.00 33.50 31.48 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 -1.05 4.95 0.04 -1.45 1.01 -0.07 -4.82 120.40 119.01 2kr4 s VAL 66 Ca 0.55 0.57 -0.16 0.00 0.00 0.00 0.00 61.98 62.94 2kr4 s VAL 66 Cb -0.54 -4.01 -0.31 0.00 0.00 0.00 0.00 36.38 31.52 2kr4 s VAL 66 CO 0.62 -0.22 1.05 1.55 0.00 0.00 0.00 175.10 178.10 2kr4 h PRO 67 N 8.39 0.57 0.00 2.72 0.13 -1.94 -2.97 132.00 138.90 2kr4 h PRO 67 Ca -0.27 -0.84 0.00 0.00 -0.87 0.00 0.00 66.00 64.02 2kr4 h PRO 67 Cb 1.12 0.29 0.00 0.00 0.13 0.00 0.00 31.00 32.54 2kr4 h PRO 67 CO 0.80 1.39 0.00 1.05 -0.23 0.00 0.00 178.00 181.01 2kr4 h GLU 68 N 0.18 0.00 0.05 0.86 4.11 -1.99 -0.99 114.58 116.80 2kr4 h GLU 68 Ca -0.21 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 58.91 2kr4 h GLU 68 Cb 1.96 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.18 2kr4 h GLU 68 CO 0.24 0.00 -1.72 1.28 0.07 0.00 0.00 179.01 178.88 2kr4 n LEU 69 N -3.08 2.22 -0.33 3.06 4.77 -1.26 -3.92 117.00 118.46 2kr4 n LEU 69 Ca -0.00 0.31 -0.04 0.00 -0.03 0.00 0.00 56.01 56.24 2kr4 n LEU 69 Cb 0.24 -1.01 0.09 0.00 -2.33 0.00 0.00 43.42 40.40 2kr4 n LEU 69 CO 0.25 0.56 1.17 0.50 -1.33 0.00 0.00 177.39 178.54 2kr4 h LYS 70 N -0.54 1.25 -0.08 3.23 3.64 -1.31 0.61 116.57 123.37 2kr4 h LYS 70 Ca -0.42 -0.15 -0.10 0.00 -1.27 0.00 0.00 60.65 58.71 2kr4 h LYS 70 Cb 1.64 -0.24 -0.01 0.00 -0.41 0.00 0.00 32.23 33.20 2kr4 h LYS 70 CO -0.11 0.92 -0.42 0.93 -2.27 0.00 0.00 179.45 178.49 2kr4 h GLU 71 N 1.26 0.17 -0.13 1.90 4.39 -1.42 -2.21 114.58 118.53 2kr4 h GLU 71 Ca 0.32 -0.08 -0.19 0.00 0.34 0.00 0.00 59.36 59.75 2kr4 h GLU 71 Cb 0.03 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 28.69 2kr4 h GLU 71 CO -0.05 0.57 -0.66 1.96 -1.16 0.00 0.00 179.01 179.67 2kr4 h GLN 72 N 0.14 0.67 -0.18 2.33 1.08 -1.53 -3.13 115.11 114.50 2kr4 h GLN 72 Ca 0.01 -0.55 0.01 0.00 -1.45 0.00 0.00 58.65 56.67 2kr4 h GLN 72 Cb 0.81 0.12 -0.01 0.00 -0.05 0.00 0.00 27.48 28.34 2kr4 h GLN 72 CO 0.06 1.17 0.09 0.82 -0.95 0.00 0.00 178.83 180.02 2kr4 h ILE 73 N 0.35 1.01 -0.12 2.54 2.04 -0.76 -0.97 117.51 121.59 2kr4 h ILE 73 Ca -0.05 -0.07 -0.08 0.00 1.00 0.00 0.00 64.86 65.67 2kr4 h ILE 73 Cb 1.29 0.79 -0.01 0.00 -0.74 0.00 0.00 36.82 38.16 2kr4 h ILE 73 CO 0.14 0.04 -0.29 0.06 0.00 0.00 0.00 178.15 178.09 2kr4 h GLN 74 N 0.20 0.23 -0.35 2.37 -0.00 -1.52 -0.52 115.11 115.52 2kr4 h GLN 74 Ca 0.07 -0.08 -0.12 0.00 -0.00 0.00 0.00 58.65 58.52 2kr4 h GLN 74 Cb 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 27.46 2kr4 h GLN 74 CO -0.04 0.50 -0.24 0.00 -0.00 0.00 0.00 178.83 179.05 2kr4 h ALA 75 N 1.50 0.49 -0.15 0.06 0.00 -1.46 -2.85 119.26 116.86 2kr4 h ALA 75 Ca 0.03 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.54 2kr4 h ALA 75 Cb 0.62 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2kr4 h ALA 75 CO 0.05 0.48 0.03 2.35 0.00 0.00 0.00 179.25 182.15 2kr4 h TRP 76 N 0.55 0.25 -0.53 0.00 7.01 -0.83 -2.99 115.95 119.41 2kr4 h TRP 76 Ca 0.07 -0.03 0.05 0.00 2.11 0.00 0.00 58.89 61.08 2kr4 h TRP 76 Cb 0.80 -0.07 -0.03 0.00 -2.10 0.00 0.00 29.16 27.76 2kr4 h TRP 76 CO 0.06 0.40 0.35 0.52 -2.79 0.00 0.00 178.44 176.99 2kr4 h MET 77 N 0.03 0.52 -0.51 2.65 2.86 -1.18 -1.97 114.93 117.33 2kr4 h MET 77 Ca 0.05 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.66 2kr4 h MET 77 Cb 0.28 -0.12 -0.03 0.00 0.06 0.00 0.00 31.60 31.80 2kr4 h MET 77 CO 0.00 0.34 0.33 -0.09 1.06 0.00 0.00 176.91 178.56 2kr4 h ARG 78 N 0.53 0.68 -0.45 1.72 2.43 -1.36 -2.27 114.38 115.67 2kr4 h ARG 78 Ca 0.22 -0.05 -0.08 0.00 -0.81 0.00 0.00 59.98 59.27 2kr4 h ARG 78 Cb 0.22 -0.15 -0.02 0.00 -0.42 0.00 0.00 29.97 29.59 2kr4 h ARG 78 CO -0.06 0.46 -0.04 0.93 -1.51 0.00 0.00 179.97 179.75 2kr4 h GLU 79 N 0.69 0.76 -0.29 0.20 5.08 -1.26 -0.39 114.58 119.38 2kr4 h GLU 79 Ca 0.19 -0.22 -0.08 0.00 -1.00 0.00 0.00 59.36 58.25 2kr4 h GLU 79 Cb -0.07 -0.08 -0.02 0.00 0.50 0.00 0.00 28.75 29.09 2kr4 h GLU 79 CO -0.04 0.80 -0.14 0.87 -1.00 0.00 0.00 179.01 179.50 2kr4 h LYS 80 N 0.70 0.49 0.05 2.33 1.79 -1.30 -2.73 116.57 117.90 2kr4 h LYS 80 Ca 0.13 -0.15 -0.20 0.00 -2.18 0.00 0.00 60.65 58.25 2kr4 h LYS 80 Cb 0.49 -0.05 0.02 0.00 -1.58 0.00 0.00 32.23 31.11 2kr4 h LYS 80 CO 0.03 0.63 -0.82 1.96 -1.08 0.00 0.00 179.45 180.17 2kr4 h GLN 81 N 0.46 0.47 0.00 3.15 4.20 -1.13 -3.32 115.11 118.94 2kr4 h GLN 81 Ca 0.08 -0.57 0.00 0.00 0.06 0.00 0.00 58.65 58.22 2kr4 h GLN 81 Cb 0.52 0.18 0.00 0.00 0.30 0.00 0.00 27.48 28.48 2kr4 h GLN 81 CO 0.03 1.21 0.00 -1.13 -0.67 0.00 0.00 178.83 178.27 2kr4 n SER 82 N -4.07 0.00 0.16 1.46 3.41 -0.18 -2.45 113.62 111.94 2kr4 n SER 82 Ca -0.12 0.37 0.13 0.00 -0.26 0.00 0.00 58.87 59.00 2kr4 n SER 82 Cb 0.79 -0.44 0.47 0.00 -0.26 0.00 0.00 64.21 64.77 2kr4 n SER 82 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 175.04 175.16 2kr4 h SER 83 N 0.00 0.00 -2.97 4.04 0.02 -1.58 -3.45 113.55 109.61 2kr4 h SER 83 Ca 0.00 0.00 -0.62 0.00 -0.84 0.00 0.00 61.79 60.33 2kr4 h SER 83 Cb 0.27 0.00 -0.05 0.00 0.14 0.00 0.00 62.40 62.76 2kr4 h SER 83 CO 0.00 0.00 -0.31 -0.62 -1.14 0.00 0.00 176.83 174.76 2kr4 s ASP 84 N -4.76 6.59 0.00 3.07 2.15 -1.03 -5.14 116.67 117.56 2kr4 s ASP 84 Ca 0.06 0.71 0.00 0.00 0.43 0.00 0.00 52.55 53.74 2kr4 s ASP 84 Cb 0.10 -2.15 0.00 0.00 -0.30 0.00 0.00 42.92 40.57 2kr4 s ASP 84 CO 0.50 0.26 0.04 1.41 -0.17 0.00 0.00 175.17 177.21