#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 0.49 0.00 -1.23 0.00 -1.26 -4.98 105.19 98.22 2kr4 n GLY 2 Ca 0.00 -0.75 0.12 0.00 0.00 0.00 0.00 46.02 45.39 2kr4 n GLY 2 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kr4 n SER 3 N 1.36 0.00 -4.76 1.61 7.64 -1.26 -4.88 113.62 113.34 2kr4 n SER 3 Ca 0.00 0.41 -0.32 0.00 1.01 0.00 0.00 58.87 59.97 2kr4 n SER 3 Cb 0.00 -0.47 0.08 0.00 -1.01 0.00 0.00 64.21 62.82 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kr4 s ALA 4 N -2.93 2.24 0.59 -0.43 0.00 -1.26 -5.03 121.76 114.94 2kr4 s ALA 4 Ca 0.13 0.42 -0.19 0.00 0.00 0.00 0.00 51.96 52.33 2kr4 s ALA 4 Cb 0.16 -3.32 -0.04 0.00 0.00 0.00 0.00 23.12 19.92 2kr4 s ALA 4 CO 0.42 -1.72 1.20 -1.21 0.00 0.00 0.00 175.76 174.45 2kr4 s GLU 5 N -4.57 3.01 0.18 0.00 8.01 -1.26 -5.02 118.70 119.05 2kr4 s GLU 5 Ca 0.64 1.80 -0.30 0.00 0.01 0.00 0.00 54.97 57.12 2kr4 s GLU 5 Cb -0.19 -1.94 -0.08 0.00 -4.31 0.00 0.00 34.13 27.61 2kr4 s GLU 5 CO 0.51 -1.17 1.03 0.42 0.01 0.00 0.00 175.26 176.06 2kr4 s ILE 6 N -1.62 4.04 -0.05 -1.63 1.09 -1.26 -5.04 121.20 116.73 2kr4 s ILE 6 Ca 0.77 1.82 -0.30 0.00 -1.10 0.00 0.00 60.65 61.84 2kr4 s ILE 6 Cb -0.29 -4.16 -0.02 0.00 -1.06 0.00 0.00 42.46 36.92 2kr4 s ILE 6 CO 0.32 0.34 1.06 -0.62 -0.10 0.00 0.00 174.94 175.94 2kr4 s ASP 7 N -0.36 7.22 -0.33 3.58 -1.08 -1.26 -4.98 116.67 119.45 2kr4 s ASP 7 Ca 0.47 1.67 0.08 0.00 -0.52 0.00 0.00 52.55 54.25 2kr4 s ASP 7 Cb -0.27 -2.56 0.60 0.00 -1.46 0.00 0.00 42.92 39.22 2kr4 s ASP 7 CO 0.34 -0.43 1.65 -1.22 0.52 0.00 0.00 175.17 176.02 2kr4 n TYR 8 N 4.69 1.86 0.30 -5.34 4.01 -1.26 -4.65 117.16 116.77 2kr4 n TYR 8 Ca 0.09 -1.53 0.20 0.00 -0.16 0.00 0.00 57.90 56.50 2kr4 n TYR 8 Cb 0.48 -0.64 1.07 0.00 -0.31 0.00 0.00 39.34 39.95 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 1.35 0.00 0.59 7.72 0.02 -1.98 -1.44 113.55 119.81 2kr4 h SER 9 Ca 0.32 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.27 2kr4 h SER 9 Cb 2.10 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.64 2kr4 h SER 9 CO 0.63 0.00 0.00 0.47 -1.14 0.00 0.00 176.83 176.79 2kr4 n ASP 10 N -2.90 0.00 -4.77 3.07 8.00 -1.26 -4.91 116.55 113.78 2kr4 n ASP 10 Ca -0.02 0.34 -0.40 0.00 0.71 0.00 0.00 54.79 55.41 2kr4 n ASP 10 Cb 0.07 -0.43 -0.00 0.00 -0.02 0.00 0.00 41.12 40.74 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 -2.87 3.45 0.68 2.24 0.00 -0.54 -5.00 121.76 119.71 2kr4 s ALA 11 Ca 0.13 1.44 -0.13 0.00 0.00 0.00 0.00 51.96 53.39 2kr4 s ALA 11 Cb 0.13 -3.56 0.00 0.00 0.00 0.00 0.00 23.12 19.70 2kr4 s ALA 11 CO 0.35 -0.96 1.08 -1.25 0.00 0.00 0.00 175.76 174.98 2kr4 s PRO 12 N -2.12 2.87 0.55 0.00 0.04 -1.26 -4.95 135.00 130.13 2kr4 s PRO 12 Ca 0.54 1.16 0.22 0.00 0.04 0.00 0.00 61.00 62.96 2kr4 s PRO 12 Cb -0.43 -1.97 1.51 0.00 0.04 0.00 0.00 34.50 33.64 2kr4 s PRO 12 CO 0.58 -1.17 2.20 0.22 0.04 0.00 0.00 177.00 178.86 2kr4 h ASP 13 N -0.32 0.00 0.99 6.66 3.58 -1.94 -1.82 116.42 123.57 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 1.22 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.27 2kr4 h ASP 13 CO 0.55 0.00 0.00 1.05 -2.88 0.00 0.00 179.24 177.96 2kr4 h GLU 14 N 0.00 0.00 -0.03 0.28 4.11 -2.02 -2.48 114.58 114.45 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 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2kr4 h GLU 14 CO -0.00 0.00 -0.04 1.19 0.07 0.00 0.00 179.01 180.23 2kr4 n PHE 15 N -2.75 0.00 -4.41 2.06 3.72 -0.69 -5.01 117.46 110.39 2kr4 n PHE 15 Ca 0.02 0.00 -0.30 0.00 -0.05 0.00 0.00 57.45 57.12 2kr4 n PHE 15 Cb 0.30 -0.00 -0.12 0.00 -0.94 0.00 0.00 39.48 38.71 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 -2.05 1.73 0.40 -1.08 0.52 -0.93 -1.76 118.95 115.78 2kr4 s ARG 16 Ca 0.29 -1.19 -0.20 0.00 -0.52 0.00 0.00 55.73 54.11 2kr4 s ARG 16 Cb 0.20 -2.06 -0.10 0.00 0.52 0.00 0.00 34.95 33.50 2kr4 s ARG 16 CO 0.33 0.48 0.90 0.16 0.02 0.00 0.00 175.30 177.20 2kr4 s ASP 17 N -1.96 6.94 0.04 0.23 1.47 -0.62 -4.87 116.67 117.90 2kr4 s ASP 17 Ca 0.16 1.62 -0.10 0.00 1.18 0.00 0.00 52.55 55.40 2kr4 s ASP 17 Cb -0.10 -2.51 -0.32 0.00 -0.34 0.00 0.00 42.92 39.65 2kr4 s ASP 17 CO 0.08 -0.30 1.02 1.55 0.68 0.00 0.00 175.17 178.20 2kr4 h PRO 18 N 2.10 0.41 0.15 2.11 0.13 -1.93 -2.85 132.00 132.12 2kr4 h PRO 18 Ca -0.49 -0.70 -0.23 0.00 -0.87 0.00 0.00 66.00 63.71 2kr4 h PRO 18 Cb 1.18 0.26 0.02 0.00 0.13 0.00 0.00 31.00 32.59 2kr4 h PRO 18 CO 0.62 1.33 -1.05 1.25 -0.23 0.00 0.00 178.00 179.92 2kr4 h LEU 19 N 0.11 0.49 0.00 1.56 5.85 -1.98 -3.34 115.31 118.01 2kr4 h LEU 19 Ca -0.22 -0.92 0.00 0.00 0.84 0.00 0.00 57.88 57.58 2kr4 h LEU 19 Cb 2.08 -0.16 0.00 0.00 0.37 0.00 0.00 40.66 42.95 2kr4 h LEU 19 CO 0.23 1.49 -0.62 0.23 -0.34 0.00 0.00 178.44 179.44 2kr4 n MET 20 N -4.02 0.10 -2.53 1.25 2.81 -1.26 -4.99 117.12 108.48 2kr4 n MET 20 Ca -0.17 0.02 -0.20 0.00 -1.81 0.00 0.00 57.70 55.54 2kr4 n MET 20 Cb 0.88 -1.55 -0.00 0.00 -0.71 0.00 0.00 33.22 31.84 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 -1.69 -5.56 -4.41 7.83 2.03 -1.07 -4.99 116.55 108.69 2kr4 n ASP 21 Ca 0.04 -0.03 -0.20 0.00 0.52 0.00 0.00 54.79 55.12 2kr4 n ASP 21 Cb 0.37 -4.62 -0.10 0.00 -0.72 0.00 0.00 41.12 36.05 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 -2.99 1.61 -0.20 5.18 -1.32 -1.25 -4.93 115.64 111.75 2kr4 s THR 22 Ca 0.06 -2.13 -0.29 0.00 -1.21 0.00 0.00 61.69 58.11 2kr4 s THR 22 Cb -0.03 -2.37 -0.03 0.00 -1.51 0.00 0.00 72.50 68.56 2kr4 s THR 22 CO 0.07 -0.35 1.65 -0.22 -2.21 0.00 0.00 174.62 173.56 2kr4 s LEU 23 N -3.41 3.94 0.26 9.08 0.20 -1.26 -1.58 118.68 125.90 2kr4 s LEU 23 Ca 0.28 1.72 0.08 0.00 0.69 0.00 0.00 54.13 56.91 2kr4 s LEU 23 Cb 0.03 -3.53 0.30 0.00 -0.43 0.00 0.00 46.19 42.56 2kr4 s LEU 23 CO 0.11 -1.24 1.58 0.00 -0.29 0.00 0.00 176.35 176.51 2kr4 h MET 24 N 10.75 0.09 0.00 1.98 -0.00 -1.68 -3.47 114.93 122.59 2kr4 h MET 24 Ca -0.35 -0.06 0.00 0.00 -0.00 0.00 0.00 59.70 59.29 2kr4 h MET 24 Cb 1.16 0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.77 2kr4 h MET 24 CO 0.99 0.68 0.00 0.25 -0.00 0.00 0.00 176.91 178.84 2kr4 n THR 25 N -3.82 0.00 -3.53 -0.10 -2.24 -1.26 -4.69 114.28 98.64 2kr4 n THR 25 Ca -0.02 0.00 -0.27 0.00 -2.27 0.00 0.00 64.05 61.50 2kr4 n THR 25 Cb 0.62 0.00 -0.10 0.00 -2.10 0.00 0.00 70.33 68.76 2kr4 n THR 25 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 2kr4 n ASP 26 N 0.00 1.55 -4.74 3.42 8.00 -1.26 -4.88 116.55 118.64 2kr4 n ASP 26 Ca 0.00 -2.90 -0.41 0.00 0.71 0.00 0.00 54.79 52.19 2kr4 n ASP 26 Cb 0.00 -0.66 -0.03 0.00 -0.02 0.00 0.00 41.12 40.41 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 -1.11 4.48 -0.03 -0.24 0.04 -1.26 -2.38 135.00 134.48 2kr4 s PRO 27 Ca 0.32 1.93 0.02 0.00 0.04 0.00 0.00 61.00 63.31 2kr4 s PRO 27 Cb 0.05 -3.21 0.01 0.00 0.04 0.00 0.00 34.50 31.39 2kr4 s PRO 27 CO -0.14 -0.10 -0.07 0.08 0.04 0.00 0.00 177.00 176.81 2kr4 s VAL 28 N -0.22 0.67 0.10 -0.36 1.01 0.58 -0.91 120.40 121.28 2kr4 s VAL 28 Ca 0.52 -0.27 -0.16 0.00 0.00 0.00 0.00 61.98 62.08 2kr4 s VAL 28 Cb -0.34 -0.63 -0.07 0.00 0.00 0.00 0.00 36.38 35.35 2kr4 s VAL 28 CO 0.39 0.23 0.54 -0.60 0.00 0.00 0.00 175.10 175.65 2kr4 s ARG 29 N 0.43 4.04 0.43 2.72 3.52 0.11 -1.06 118.95 129.15 2kr4 s ARG 29 Ca -0.06 0.56 -0.01 0.00 -0.13 0.00 0.00 55.73 56.08 2kr4 s ARG 29 Cb -0.10 -3.07 -0.02 0.00 -1.56 0.00 0.00 34.95 30.20 2kr4 s ARG 29 CO 0.01 0.56 0.67 -0.51 -0.81 0.00 0.00 175.30 175.22 2kr4 s LEU 30 N -1.58 3.73 0.53 -0.88 2.01 0.22 -3.53 118.68 119.18 2kr4 s LEU 30 Ca 0.33 0.52 0.31 0.00 0.01 0.00 0.00 54.13 55.30 2kr4 s LEU 30 Cb -0.17 -3.40 1.39 0.00 0.01 0.00 0.00 46.19 44.02 2kr4 s LEU 30 CO 0.18 -0.57 2.01 1.55 1.01 0.00 0.00 176.35 180.54 2kr4 h PRO 31 N 0.43 0.00 0.00 1.29 0.13 -1.87 -1.68 132.00 130.30 2kr4 h PRO 31 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 2kr4 h PRO 31 Cb 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 2kr4 h PRO 31 CO 0.60 0.09 0.00 0.43 -0.23 0.00 0.00 178.00 178.89 2kr4 n SER 32 N -3.32 0.00 0.00 1.44 7.64 -1.26 -4.89 113.62 113.22 2kr4 n SER 32 Ca -0.01 0.15 0.00 0.00 1.01 0.00 0.00 58.87 60.03 2kr4 n SER 32 Cb 0.29 -0.33 0.00 0.00 -1.01 0.00 0.00 64.21 63.16 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 0.12 1.28 3.77 0.23 0.00 -0.63 -5.06 105.19 104.90 2kr4 n GLY 33 Ca 0.07 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.75 2kr4 n GLY 33 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2kr4 s THR 34 N -2.52 3.21 -0.02 2.61 -4.23 -1.26 -4.78 115.64 108.64 2kr4 s THR 34 Ca 0.00 0.67 0.03 0.00 -1.18 0.00 0.00 61.69 61.21 2kr4 s THR 34 Cb 0.00 -3.22 -0.03 0.00 1.34 0.00 0.00 72.50 70.59 2kr4 s THR 34 CO 0.00 -0.24 -0.09 -0.69 -0.54 0.00 0.00 174.62 173.06 2kr4 s VAL 35 N -2.00 3.49 0.12 2.29 1.01 -1.26 -0.61 120.40 123.43 2kr4 s VAL 35 Ca 0.70 -0.71 -0.01 0.00 0.00 0.00 0.00 61.98 61.96 2kr4 s VAL 35 Cb -0.22 -2.46 -0.04 0.00 0.00 0.00 0.00 36.38 33.66 2kr4 s VAL 35 CO 0.33 0.48 0.04 -0.32 0.00 0.00 0.00 175.10 175.63 2kr4 s MET 36 N -1.12 0.87 0.26 2.72 0.00 -0.22 -4.97 119.30 116.84 2kr4 s MET 36 Ca 0.14 -1.40 -0.29 0.00 0.00 0.00 0.00 55.69 54.14 2kr4 s MET 36 Cb -0.11 0.24 -0.10 0.00 0.00 0.00 0.00 34.83 34.86 2kr4 s MET 36 CO 0.04 -0.24 1.28 0.34 0.00 0.00 0.00 175.02 176.44 2kr4 s ASP 37 N -3.02 6.91 0.18 1.11 2.15 -1.26 -0.31 116.67 122.42 2kr4 s ASP 37 Ca 0.21 2.49 -0.14 0.00 0.43 0.00 0.00 52.55 55.55 2kr4 s ASP 37 Cb 0.08 -2.63 0.17 0.00 -0.30 0.00 0.00 42.92 40.24 2kr4 s ASP 37 CO -0.00 -0.47 1.71 -0.09 -0.17 0.00 0.00 175.17 176.15 2kr4 h ARG 38 N 4.34 0.18 -0.33 4.34 2.43 -1.81 -2.67 114.38 120.86 2kr4 h ARG 38 Ca -0.47 -0.01 -0.17 0.00 -0.81 0.00 0.00 59.98 58.52 2kr4 h ARG 38 Cb 1.22 -0.04 -0.00 0.00 -0.42 0.00 0.00 29.97 30.72 2kr4 h ARG 38 CO 0.71 0.12 -0.46 0.77 -1.51 0.00 0.00 179.97 179.60 2kr4 h SER 39 N 0.19 0.95 -0.37 -3.80 0.02 -1.94 -2.59 113.55 106.01 2kr4 h SER 39 Ca 0.24 -0.47 -0.06 0.00 -0.84 0.00 0.00 61.79 60.66 2kr4 h SER 39 Cb 0.33 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.58 2kr4 h SER 39 CO -0.34 1.26 0.01 0.40 -1.14 0.00 0.00 176.83 177.02 2kr4 h ILE 40 N 0.70 1.26 -0.42 3.27 2.04 -1.95 -1.02 117.51 121.39 2kr4 h ILE 40 Ca 0.04 -0.97 -0.07 0.00 1.00 0.00 0.00 64.86 64.86 2kr4 h ILE 40 Cb 1.05 1.15 -0.01 0.00 -0.74 0.00 0.00 36.82 38.27 2kr4 h ILE 40 CO 0.11 0.33 -0.01 -0.29 0.00 0.00 0.00 178.15 178.28 2kr4 h ILE 41 N 0.48 1.26 -0.15 -0.67 6.09 -1.49 -1.42 117.51 121.61 2kr4 h ILE 41 Ca 0.11 -1.04 -0.12 0.00 -1.37 0.00 0.00 64.86 62.43 2kr4 h ILE 41 Cb 0.45 1.11 -0.01 0.00 0.47 0.00 0.00 36.82 38.84 2kr4 h ILE 41 CO 0.02 0.35 -0.45 0.17 -3.07 0.00 0.00 178.15 175.18 2kr4 h LEU 42 N 0.57 0.38 -0.71 2.19 8.10 -1.47 -1.44 115.31 122.93 2kr4 h LEU 42 Ca 0.12 -0.17 -0.02 0.00 0.11 0.00 0.00 57.88 57.91 2kr4 h LEU 42 Cb 0.50 -0.11 -0.03 0.00 -0.44 0.00 0.00 40.66 40.58 2kr4 h LEU 42 CO 0.02 0.78 0.37 -0.09 -4.11 0.00 0.00 178.44 175.41 2kr4 h ARG 43 N 0.29 1.01 -0.34 0.17 2.43 -1.05 -0.97 114.38 115.93 2kr4 h ARG 43 Ca 0.02 -0.13 -0.10 0.00 -0.81 0.00 0.00 59.98 58.96 2kr4 h ARG 43 Cb 0.90 -0.19 -0.01 0.00 -0.42 0.00 0.00 29.97 30.26 2kr4 h ARG 43 CO 0.07 0.78 -0.17 1.25 -1.51 0.00 0.00 179.97 180.39 2kr4 h HIS 44 N 0.99 0.82 -0.39 2.20 2.76 -1.05 -3.21 115.15 117.27 2kr4 h HIS 44 Ca 0.25 -0.21 -0.03 0.00 -2.20 0.00 0.00 60.37 58.18 2kr4 h HIS 44 Cb 0.08 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 28.83 2kr4 h HIS 44 CO 0.00 0.92 0.12 -0.07 -1.30 0.00 0.00 177.93 177.61 2kr4 h LEU 45 N 0.48 0.52 -2.06 0.26 4.07 -1.07 0.52 115.31 118.03 2kr4 h LEU 45 Ca 0.07 -0.06 0.03 0.00 0.08 0.00 0.00 57.88 58.00 2kr4 h LEU 45 Cb 0.71 -0.13 -0.00 0.00 1.08 0.00 0.00 40.66 42.32 2kr4 h LEU 45 CO 0.05 0.50 0.08 0.25 -1.08 0.00 0.00 178.44 178.25 2kr4 h LEU 46 N 0.56 0.00 0.00 1.67 5.85 -1.18 -3.21 115.31 119.00 2kr4 h LEU 46 Ca 0.13 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.70 2kr4 h LEU 46 Cb 0.17 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.18 2kr4 h LEU 46 CO -0.01 0.00 -0.96 -1.13 -0.34 0.00 0.00 178.44 176.00 2kr4 h ASN 47 N 0.00 0.00 -4.01 1.25 -1.24 -1.25 -3.50 115.58 106.83 2kr4 h ASN 47 Ca 0.05 -0.41 -0.13 0.00 0.71 0.00 0.00 56.30 56.52 2kr4 h ASN 47 Cb 0.22 0.00 -0.24 0.00 0.73 0.00 0.00 38.32 39.03 2kr4 h ASN 47 CO -0.00 1.26 -0.26 -0.44 -1.29 0.00 0.00 177.43 176.70 2kr4 s SER 48 N -6.51 -0.39 -1.41 1.15 0.01 0.06 -5.08 113.70 101.53 2kr4 s SER 48 Ca -0.24 0.71 -0.09 0.00 1.31 0.00 0.00 55.95 57.64 2kr4 s SER 48 Cb 0.04 0.74 -0.11 0.00 0.21 0.00 0.00 66.02 66.90 2kr4 s SER 48 CO 0.50 -0.17 3.01 -0.81 0.41 0.00 0.00 173.24 176.17 2kr4 n PRO 49 N 2.68 3.45 -4.04 12.44 -0.04 -1.26 -3.70 135.00 144.53 2kr4 n PRO 49 Ca -0.14 -2.03 -0.08 0.00 -0.04 0.00 0.00 63.50 61.21 2kr4 n PRO 49 Cb 0.57 -2.69 -0.09 0.00 -0.04 0.00 0.00 33.50 31.24 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 2.08 0.19 0.25 0.52 -4.23 -1.25 -1.19 115.64 112.01 2kr4 s THR 50 Ca 0.68 -1.67 -0.30 0.00 -1.18 0.00 0.00 61.69 59.23 2kr4 s THR 50 Cb 0.19 -1.52 -0.10 0.00 1.34 0.00 0.00 72.50 72.41 2kr4 s THR 50 CO -0.05 -0.87 1.33 -0.62 -0.54 0.00 0.00 174.62 173.87 2kr4 s ASP 51 N -2.92 6.82 0.25 3.99 -1.08 -0.01 -4.63 116.67 119.09 2kr4 s ASP 51 Ca 0.08 2.54 0.22 0.00 -0.52 0.00 0.00 52.55 54.87 2kr4 s ASP 51 Cb 0.07 -2.62 0.98 0.00 -1.46 0.00 0.00 42.92 39.89 2kr4 s ASP 51 CO -0.09 -0.56 1.66 -0.81 0.52 0.00 0.00 175.17 175.89 2kr4 n PRO 52 N 2.01 0.16 0.00 4.34 -0.04 -1.26 -2.36 135.00 137.85 2kr4 n PRO 52 Ca 0.04 0.47 0.00 0.00 -0.04 0.00 0.00 63.50 63.98 2kr4 n PRO 52 Cb 0.42 -1.86 0.00 0.00 -0.04 0.00 0.00 33.50 32.02 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 -2.18 0.00 -0.00 0.54 3.72 -1.26 -4.87 117.46 113.41 2kr4 n PHE 53 Ca 0.01 0.00 0.03 0.00 -0.05 0.00 0.00 57.45 57.44 2kr4 n PHE 53 Cb 0.17 0.00 -0.12 0.00 -0.94 0.00 0.00 39.48 38.59 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 -1.47 0.36 -0.10 4.37 4.05 -1.25 -5.00 115.26 116.21 2kr4 n ASN 54 Ca 0.00 0.15 -0.01 0.00 0.45 0.00 0.00 54.58 55.17 2kr4 n ASN 54 Cb 0.26 1.05 -0.01 0.00 1.23 0.00 0.00 39.78 42.31 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 2kr4 n ARG 55 N -2.60 -1.25 -1.47 1.20 3.00 -1.00 -4.97 116.66 109.57 2kr4 n ARG 55 Ca -0.11 0.39 -0.33 0.00 -0.01 0.00 0.00 57.85 57.78 2kr4 n ARG 55 Cb 0.77 -4.36 0.08 0.00 0.00 0.00 0.00 32.46 28.95 2kr4 n ARG 55 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.63 178.77 2kr4 s GLN 56 N -1.47 2.32 0.41 5.56 -2.07 -1.26 -4.65 119.66 118.50 2kr4 s GLN 56 Ca 0.00 1.49 -0.27 0.00 -1.82 0.00 0.00 55.36 54.77 2kr4 s GLN 56 Cb 0.00 -1.88 -0.09 0.00 -1.09 0.00 0.00 33.01 29.94 2kr4 s GLN 56 CO 0.00 -1.64 1.42 0.00 -1.32 0.00 0.00 175.29 173.74 2kr4 s MET 57 N -4.21 3.92 -0.17 9.60 0.23 -1.26 -0.83 119.30 126.57 2kr4 s MET 57 Ca 0.68 2.41 -0.08 0.00 -1.03 0.00 0.00 55.69 57.67 2kr4 s MET 57 Cb -0.23 -2.81 0.07 0.00 -1.53 0.00 0.00 34.83 30.33 2kr4 s MET 57 CO 0.46 -0.62 0.40 -1.17 -2.03 0.00 0.00 175.02 172.07 2kr4 s LEU 58 N -2.39 -0.24 0.16 0.18 1.98 -0.33 -4.73 118.68 113.30 2kr4 s LEU 58 Ca 0.57 0.90 0.09 0.00 -2.89 0.00 0.00 54.13 52.80 2kr4 s LEU 58 Cb -0.43 1.31 -0.04 0.00 0.66 0.00 0.00 46.19 47.68 2kr4 s LEU 58 CO 0.57 -0.21 -0.21 -0.89 -1.89 0.00 0.00 176.35 173.72 2kr4 s THR 59 N 1.78 1.97 0.58 3.68 2.01 -1.26 -3.75 115.64 120.65 2kr4 s THR 59 Ca -0.07 -1.85 0.28 0.00 0.31 0.00 0.00 61.69 60.35 2kr4 s THR 59 Cb -0.10 -1.87 0.35 0.00 0.01 0.00 0.00 72.50 70.90 2kr4 s THR 59 CO -0.12 -0.17 2.14 -0.33 -0.69 0.00 0.00 174.62 175.44 2kr4 h GLU 60 N 3.47 0.00 0.00 4.92 5.08 -2.00 -1.34 114.58 124.71 2kr4 h GLU 60 Ca -0.45 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.91 2kr4 h GLU 60 Cb 1.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.45 2kr4 h GLU 60 CO 0.47 0.00 0.00 0.66 -1.00 0.00 0.00 179.01 179.14 2kr4 h SER 61 N 0.00 0.00 0.72 1.42 4.64 -2.03 -2.89 113.55 115.40 2kr4 h SER 61 Ca 0.07 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.39 2kr4 h SER 61 Cb 0.35 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.44 2kr4 h SER 61 CO -0.00 0.00 -0.44 0.23 -0.87 0.00 0.00 176.83 175.75 2kr4 n MET 62 N -2.54 0.09 -3.07 4.77 2.81 -0.50 -4.95 117.12 113.73 2kr4 n MET 62 Ca 0.00 0.03 -0.34 0.00 -1.81 0.00 0.00 57.70 55.59 2kr4 n MET 62 Cb 0.19 -1.56 -0.06 0.00 -0.71 0.00 0.00 33.22 31.07 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 -3.41 4.15 -0.28 4.03 1.43 -1.09 -4.22 118.68 119.29 2kr4 s LEU 63 Ca 0.10 1.39 -0.18 0.00 -1.03 0.00 0.00 54.13 54.42 2kr4 s LEU 63 Cb 0.16 -3.97 0.08 0.00 0.03 0.00 0.00 46.19 42.50 2kr4 s LEU 63 CO 0.68 -0.14 0.71 -0.70 0.23 0.00 0.00 176.35 177.13 2kr4 s GLU 64 N -2.63 0.71 0.35 1.70 2.12 -1.23 -4.99 118.70 114.73 2kr4 s GLU 64 Ca 0.51 1.16 -0.27 0.00 0.36 0.00 0.00 54.97 56.73 2kr4 s GLU 64 Cb -0.13 0.18 -0.09 0.00 0.26 0.00 0.00 34.13 34.35 2kr4 s GLU 64 CO 0.18 -0.14 1.15 -1.25 -0.54 0.00 0.00 175.26 174.67 2kr4 s PRO 65 N 1.40 4.30 -0.36 4.30 0.04 -1.26 -0.71 135.00 142.72 2kr4 s PRO 65 Ca -0.08 1.84 -0.17 0.00 0.04 0.00 0.00 61.00 62.62 2kr4 s PRO 65 Cb -0.05 -2.88 -0.00 0.00 0.04 0.00 0.00 34.50 31.61 2kr4 s PRO 65 CO -0.16 -0.10 0.47 0.08 0.04 0.00 0.00 177.00 177.33 2kr4 s VAL 66 N -1.32 5.05 0.05 -0.36 1.01 -0.09 -4.88 120.40 119.87 2kr4 s VAL 66 Ca 0.52 0.15 -0.10 0.00 0.00 0.00 0.00 61.98 62.54 2kr4 s VAL 66 Cb -0.31 -3.96 -0.32 0.00 0.00 0.00 0.00 36.38 31.79 2kr4 s VAL 66 CO 0.40 -0.24 1.06 1.55 0.00 0.00 0.00 175.10 177.87 2kr4 h PRO 67 N 8.53 0.41 -0.31 2.72 0.13 -1.95 -3.03 132.00 138.49 2kr4 h PRO 67 Ca -0.28 -0.70 -0.04 0.00 -0.87 0.00 0.00 66.00 64.10 2kr4 h PRO 67 Cb 1.13 0.26 -0.02 0.00 0.13 0.00 0.00 31.00 32.50 2kr4 h PRO 67 CO 0.76 1.33 0.01 1.05 -0.23 0.00 0.00 178.00 180.93 2kr4 h GLU 68 N 0.11 0.47 0.12 0.86 4.11 -1.99 0.13 114.58 118.40 2kr4 h GLU 68 Ca -0.20 -0.09 -0.27 0.00 0.07 0.00 0.00 59.36 58.87 2kr4 h GLU 68 Cb 2.08 -0.07 0.03 0.00 0.50 0.00 0.00 28.75 31.28 2kr4 h GLU 68 CO 0.24 0.50 -1.14 -0.07 0.07 0.00 0.00 179.01 178.61 2kr4 h LEU 69 N 0.46 0.79 -0.68 3.06 3.38 -1.99 -2.92 115.31 117.41 2kr4 h LEU 69 Ca 0.10 -0.84 -0.04 0.00 0.09 0.00 0.00 57.88 57.18 2kr4 h LEU 69 Cb 0.29 -0.25 -0.03 0.00 0.09 0.00 0.00 40.66 40.76 2kr4 h LEU 69 CO 0.01 1.55 0.25 0.50 0.09 0.00 0.00 178.44 180.84 2kr4 h LYS 70 N 0.13 1.02 -0.07 1.13 3.64 -1.33 0.98 116.57 122.09 2kr4 h LYS 70 Ca -0.18 -0.20 -0.09 0.00 -1.27 0.00 0.00 60.65 58.91 2kr4 h LYS 70 Cb 1.83 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 33.48 2kr4 h LYS 70 CO 0.22 0.87 -0.39 0.93 -2.27 0.00 0.00 179.45 178.80 2kr4 h GLU 71 N 0.97 0.14 -0.14 1.90 5.08 -1.11 -1.67 114.58 119.75 2kr4 h GLU 71 Ca 0.22 -0.06 -0.17 0.00 -1.00 0.00 0.00 59.36 58.35 2kr4 h GLU 71 Cb 0.24 -0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.49 2kr4 h GLU 71 CO -0.01 0.52 -0.58 1.96 -1.00 0.00 0.00 179.01 179.89 2kr4 h GLN 72 N 0.12 0.63 -0.07 2.33 1.08 -1.26 -3.08 115.11 114.86 2kr4 h GLN 72 Ca 0.01 -0.50 0.00 0.00 -1.45 0.00 0.00 58.65 56.71 2kr4 h GLN 72 Cb 0.75 0.10 -0.00 0.00 -0.05 0.00 0.00 27.48 28.28 2kr4 h GLN 72 CO 0.06 1.12 0.04 0.82 -0.95 0.00 0.00 178.83 179.92 2kr4 h ILE 73 N 0.29 1.01 -0.21 2.54 2.04 -0.66 -1.52 117.51 121.00 2kr4 h ILE 73 Ca -0.03 -0.03 -0.06 0.00 1.00 0.00 0.00 64.86 65.74 2kr4 h ILE 73 Cb 1.22 0.92 -0.01 0.00 -0.74 0.00 0.00 36.82 38.21 2kr4 h ILE 73 CO 0.12 0.02 -0.11 0.06 0.00 0.00 0.00 178.15 178.23 2kr4 h GLN 74 N 0.09 0.34 -0.27 2.37 -0.00 -1.42 -0.65 115.11 115.56 2kr4 h GLN 74 Ca 0.03 -0.08 -0.08 0.00 -0.00 0.00 0.00 58.65 58.51 2kr4 h GLN 74 Cb -0.01 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 27.42 2kr4 h GLN 74 CO -0.01 0.46 -0.16 0.00 -0.00 0.00 0.00 178.83 179.13 2kr4 h ALA 75 N 1.56 0.38 -0.44 0.06 0.00 -1.41 -1.09 119.26 118.32 2kr4 h ALA 75 Ca 0.06 -0.33 -0.04 0.00 0.00 0.00 0.00 54.91 54.60 2kr4 h ALA 75 Cb 0.40 -0.09 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 2kr4 h ALA 75 CO 0.02 0.28 0.12 2.35 0.00 0.00 0.00 179.25 182.03 2kr4 h TRP 76 N 0.31 0.71 -0.80 0.00 7.01 -1.00 -1.41 115.95 120.78 2kr4 h TRP 76 Ca 0.06 -0.08 -0.03 0.00 2.11 0.00 0.00 58.89 60.95 2kr4 h TRP 76 Cb 0.69 -0.20 -0.04 0.00 -2.10 0.00 0.00 29.16 27.51 2kr4 h TRP 76 CO 0.07 0.65 0.37 0.52 -2.79 0.00 0.00 178.44 177.26 2kr4 h MET 77 N 0.57 1.15 -0.65 2.65 2.86 -1.15 -2.09 114.93 118.27 2kr4 h MET 77 Ca 0.14 -0.17 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 2kr4 h MET 77 Cb 0.29 -0.21 -0.03 0.00 0.06 0.00 0.00 31.60 31.71 2kr4 h MET 77 CO -0.00 0.89 0.38 -0.09 1.06 0.00 0.00 176.91 179.15 2kr4 h ARG 78 N 1.14 0.89 -0.51 1.72 2.43 -0.91 0.41 114.38 119.54 2kr4 h ARG 78 Ca 0.27 -0.09 -0.07 0.00 -0.81 0.00 0.00 59.98 59.28 2kr4 h ARG 78 Cb 0.13 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.48 2kr4 h ARG 78 CO -0.03 0.65 0.03 0.93 -1.51 0.00 0.00 179.97 180.03 2kr4 h GLU 79 N 0.88 0.84 -0.32 0.20 5.08 -1.05 -0.73 114.58 119.47 2kr4 h GLU 79 Ca 0.23 -0.22 -0.12 0.00 -1.00 0.00 0.00 59.36 58.25 2kr4 h GLU 79 Cb -0.00 -0.10 -0.01 0.00 0.50 0.00 0.00 28.75 29.13 2kr4 h GLU 79 CO -0.04 0.82 -0.30 0.87 -1.00 0.00 0.00 179.01 179.36 2kr4 h LYS 80 N 0.79 0.66 0.10 2.33 1.79 -1.07 -3.34 116.57 117.84 2kr4 h LYS 80 Ca 0.16 -0.29 -0.29 0.00 -2.18 0.00 0.00 60.65 58.05 2kr4 h LYS 80 Cb 0.43 -0.02 -0.01 0.00 -1.58 0.00 0.00 32.23 31.06 2kr4 h LYS 80 CO 0.02 0.88 -1.42 0.37 -1.08 0.00 0.00 179.45 178.22 2kr4 h GLN 81 N 0.57 0.22 -6.23 3.15 4.15 -0.66 -3.47 115.11 112.85 2kr4 h GLN 81 Ca 0.07 -0.38 -0.56 0.00 0.77 0.00 0.00 58.65 58.55 2kr4 h GLN 81 Cb 0.79 0.14 -0.00 0.00 0.21 0.00 0.00 27.48 28.62 2kr4 h GLN 81 CO 0.07 1.10 1.26 -1.12 -1.93 0.00 0.00 178.83 178.20 2kr4 s SER 82 N -6.95 6.17 -0.00 -0.69 0.01 -0.30 -4.90 113.70 107.04 2kr4 s SER 82 Ca -0.06 2.06 0.06 0.00 1.31 0.00 0.00 55.95 59.31 2kr4 s SER 82 Cb 0.07 -2.53 -0.24 0.00 0.21 0.00 0.00 66.02 63.54 2kr4 s SER 82 CO 0.86 -1.36 0.82 -1.28 0.41 0.00 0.00 173.24 172.69 2kr4 h SER 83 N 11.76 0.13 -4.24 2.44 0.87 -1.91 -3.47 113.55 119.14 2kr4 h SER 83 Ca -0.41 -0.22 -0.48 0.00 -1.23 0.00 0.00 61.79 59.45 2kr4 h SER 83 Cb 1.20 -0.04 0.04 0.00 -0.44 0.00 0.00 62.40 63.16 2kr4 h SER 83 CO 0.97 1.19 0.38 1.51 -0.53 0.00 0.00 176.83 180.35 2kr4 s ASP 84 N -6.53 6.36 0.00 6.23 -4.77 -1.26 -5.27 116.67 111.43 2kr4 s ASP 84 Ca -0.06 1.58 0.00 0.00 -3.30 0.00 0.00 52.55 50.77 2kr4 s ASP 84 Cb 0.08 -2.50 0.00 0.00 -1.09 0.00 0.00 42.92 39.41 2kr4 s ASP 84 CO 0.83 -0.77 0.00 1.57 0.70 0.00 0.00 175.17 177.49