#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 -1.02 0.11 -1.23 0.00 -1.26 -3.98 105.19 97.81 2kr4 n GLY 2 Ca 0.00 -0.20 0.11 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.02 0.54 -4.26 1.61 7.64 -1.26 -4.74 113.62 112.14 2kr4 n SER 3 Ca 0.22 0.64 -0.17 0.00 1.01 0.00 0.00 58.87 60.58 2kr4 n SER 3 Cb 0.13 -0.76 -0.11 0.00 -1.01 0.00 0.00 64.21 62.47 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 -3.28 1.57 0.07 -0.43 0.00 -1.26 -5.17 121.76 113.27 2kr4 s ALA 4 Ca 0.04 -1.41 -0.26 0.00 0.00 0.00 0.00 51.96 50.33 2kr4 s ALA 4 Cb 0.09 -0.04 0.08 0.00 0.00 0.00 0.00 23.12 23.25 2kr4 s ALA 4 CO 0.35 0.04 0.84 -1.83 0.00 0.00 0.00 175.76 175.16 2kr4 s GLU 5 N -3.13 1.03 0.13 0.00 -1.05 -1.26 -5.00 118.70 109.42 2kr4 s GLU 5 Ca 0.13 -0.44 -0.26 0.00 -0.15 0.00 0.00 54.97 54.25 2kr4 s GLU 5 Cb -0.02 0.44 -0.07 0.00 -0.44 0.00 0.00 34.13 34.03 2kr4 s GLU 5 CO 0.03 -0.46 0.80 0.42 0.95 0.00 0.00 175.26 177.00 2kr4 s ILE 6 N -3.32 4.47 -0.11 1.83 1.09 -1.26 -5.05 121.20 118.85 2kr4 s ILE 6 Ca 0.06 1.75 -0.30 0.00 -1.10 0.00 0.00 60.65 61.06 2kr4 s ILE 6 Cb -0.01 -4.16 -0.01 0.00 -1.06 0.00 0.00 42.46 37.21 2kr4 s ILE 6 CO -0.07 0.45 1.08 -0.62 -0.10 0.00 0.00 174.94 175.69 2kr4 s ASP 7 N -0.71 7.16 -0.26 3.58 -1.08 -1.26 -4.97 116.67 119.13 2kr4 s ASP 7 Ca 0.38 1.60 0.13 0.00 -0.52 0.00 0.00 52.55 54.14 2kr4 s ASP 7 Cb -0.23 -2.55 0.65 0.00 -1.46 0.00 0.00 42.92 39.33 2kr4 s ASP 7 CO 0.26 -0.53 1.62 -1.22 0.52 0.00 0.00 175.17 175.82 2kr4 n TYR 8 N 5.33 1.70 0.26 -5.34 4.01 -1.26 -4.56 117.16 117.30 2kr4 n TYR 8 Ca 0.10 -1.08 0.16 0.00 -0.16 0.00 0.00 57.90 56.93 2kr4 n TYR 8 Cb 0.47 -0.51 0.85 0.00 -0.31 0.00 0.00 39.34 39.85 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 2.32 0.00 0.69 7.72 0.02 -1.95 -1.75 113.55 120.60 2kr4 h SER 9 Ca 0.13 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.08 2kr4 h SER 9 Cb 1.89 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.43 2kr4 h SER 9 CO 0.48 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.50 2kr4 n ASP 10 N -2.66 0.00 -4.77 3.07 2.03 -1.26 -4.91 116.55 108.06 2kr4 n ASP 10 Ca -0.02 0.38 -0.40 0.00 0.52 0.00 0.00 54.79 55.27 2kr4 n ASP 10 Cb 0.08 -0.45 0.00 0.00 -0.72 0.00 0.00 41.12 40.03 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 -2.90 3.27 0.69 -1.67 0.00 -0.66 -5.01 121.76 115.47 2kr4 s ALA 11 Ca 0.13 1.31 -0.13 0.00 0.00 0.00 0.00 51.96 53.28 2kr4 s ALA 11 Cb 0.15 -3.52 0.01 0.00 0.00 0.00 0.00 23.12 19.76 2kr4 s ALA 11 CO 0.39 -0.94 1.09 -1.25 0.00 0.00 0.00 175.76 175.06 2kr4 s PRO 12 N -2.29 2.71 0.57 0.00 0.04 -1.26 -4.95 135.00 129.82 2kr4 s PRO 12 Ca 0.58 1.25 0.27 0.00 0.04 0.00 0.00 61.00 63.13 2kr4 s PRO 12 Cb -0.40 -1.95 1.69 0.00 0.04 0.00 0.00 34.50 33.88 2kr4 s PRO 12 CO 0.52 -1.30 2.22 0.22 0.04 0.00 0.00 177.00 178.70 2kr4 h ASP 13 N -0.37 0.00 0.90 6.66 3.58 -1.95 -1.67 116.42 123.58 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 0.54 0.01 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 -2.03 -2.67 114.58 114.24 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 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.28 2kr4 h GLU 14 CO 0.00 0.00 -0.05 1.19 0.07 0.00 0.00 179.01 180.22 2kr4 n PHE 15 N -2.42 0.00 -4.60 2.06 3.72 -0.63 -5.00 117.46 110.58 2kr4 n PHE 15 Ca 0.02 0.00 -0.31 0.00 -0.05 0.00 0.00 57.45 57.12 2kr4 n PHE 15 Cb 0.27 0.00 -0.12 0.00 -0.94 0.00 0.00 39.48 38.69 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 -2.00 2.05 -0.09 -1.08 0.52 -1.01 -1.78 118.95 115.55 2kr4 s ARG 16 Ca 0.26 -1.00 -0.14 0.00 -0.52 0.00 0.00 55.73 54.33 2kr4 s ARG 16 Cb 0.19 -2.19 -0.05 0.00 0.52 0.00 0.00 34.95 33.43 2kr4 s ARG 16 CO 0.32 0.53 0.33 0.34 0.02 0.00 0.00 175.30 176.85 2kr4 s ASP 17 N -1.54 6.59 0.07 0.23 -1.08 -1.15 -4.92 116.67 114.87 2kr4 s ASP 17 Ca 0.15 0.70 0.18 0.00 -0.52 0.00 0.00 52.55 53.06 2kr4 s ASP 17 Cb -0.11 -2.20 0.76 0.00 -1.46 0.00 0.00 42.92 39.92 2kr4 s ASP 17 CO 0.06 0.22 1.57 -0.81 0.52 0.00 0.00 175.17 176.72 2kr4 n PRO 18 N 2.73 0.06 0.05 4.34 -0.04 -1.26 -0.75 135.00 140.13 2kr4 n PRO 18 Ca -0.13 0.28 -0.05 0.00 -0.04 0.00 0.00 63.50 63.55 2kr4 n PRO 18 Cb 0.52 -1.61 -0.03 0.00 -0.04 0.00 0.00 33.50 32.35 2kr4 n PRO 18 CO 0.00 0.00 0.00 1.25 -0.04 0.00 0.00 175.50 176.71 2kr4 h LEU 19 N 0.00 -0.20 0.00 1.53 5.85 -1.98 -3.39 115.31 117.12 2kr4 h LEU 19 Ca 0.00 -0.08 0.00 0.00 0.84 0.00 0.00 57.88 58.64 2kr4 h LEU 19 Cb 0.31 0.05 0.00 0.00 0.37 0.00 0.00 40.66 41.39 2kr4 h LEU 19 CO 0.00 0.31 -0.46 0.24 -0.34 0.00 0.00 178.44 178.18 2kr4 h MET 20 N -1.04 0.00 -1.69 1.25 2.86 -1.99 -3.48 114.93 110.84 2kr4 h MET 20 Ca -0.02 0.00 -0.36 0.00 -2.06 0.00 0.00 59.70 57.25 2kr4 h MET 20 Cb 0.26 0.00 -0.08 0.00 0.06 0.00 0.00 31.60 31.84 2kr4 h MET 20 CO 0.04 0.00 -0.40 -3.47 1.06 0.00 0.00 176.91 174.14 2kr4 n ASP 21 N -2.41 -5.20 -4.19 1.22 2.03 0.07 -4.97 116.55 103.10 2kr4 n ASP 21 Ca 0.03 0.22 -0.12 0.00 0.52 0.00 0.00 54.79 55.44 2kr4 n ASP 21 Cb 0.47 -4.28 -0.10 0.00 -0.72 0.00 0.00 41.12 36.49 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 -2.78 0.00 0.02 5.18 -1.32 -1.26 -4.93 115.64 110.55 2kr4 s THR 22 Ca 0.00 -1.96 -0.30 0.00 -1.21 0.00 0.00 61.69 58.22 2kr4 s THR 22 Cb 0.00 -2.48 -0.08 0.00 -1.51 0.00 0.00 72.50 68.43 2kr4 s THR 22 CO 0.00 -0.00 1.89 -0.22 -2.21 0.00 0.00 174.62 174.08 2kr4 s LEU 23 N -3.15 4.41 0.25 9.08 0.20 -1.26 -2.95 118.68 125.25 2kr4 s LEU 23 Ca 0.38 2.58 0.13 0.00 0.69 0.00 0.00 54.13 57.90 2kr4 s LEU 23 Cb 0.06 -3.53 0.13 0.00 -0.43 0.00 0.00 46.19 42.42 2kr4 s LEU 23 CO 0.12 -1.02 1.47 0.00 -0.29 0.00 0.00 176.35 176.62 2kr4 h MET 24 N 10.31 0.00 0.00 1.98 -0.00 -1.71 -3.48 114.93 122.03 2kr4 h MET 24 Ca -0.47 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.23 2kr4 h MET 24 Cb 1.22 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.82 2kr4 h MET 24 CO 0.94 0.65 0.00 0.25 -0.00 0.00 0.00 176.91 178.76 2kr4 n THR 25 N -3.40 0.00 -3.58 -0.10 -2.24 -1.26 -4.66 114.28 99.05 2kr4 n THR 25 Ca 0.01 0.00 -0.27 0.00 -2.27 0.00 0.00 64.05 61.51 2kr4 n THR 25 Cb 0.74 0.00 -0.10 0.00 -2.10 0.00 0.00 70.33 68.87 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 1.72 -4.74 3.42 8.00 -1.26 -4.90 116.55 118.79 2kr4 n ASP 26 Ca 0.00 -2.93 -0.41 0.00 0.71 0.00 0.00 54.79 52.16 2kr4 n ASP 26 Cb 0.00 -0.67 -0.03 0.00 -0.02 0.00 0.00 41.12 40.40 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 -1.13 4.43 -0.04 -0.24 0.04 -1.26 -1.45 135.00 135.36 2kr4 s PRO 27 Ca 0.31 1.99 0.02 0.00 0.04 0.00 0.00 61.00 63.36 2kr4 s PRO 27 Cb 0.04 -3.21 0.01 0.00 0.04 0.00 0.00 34.50 31.38 2kr4 s PRO 27 CO -0.15 -0.18 -0.10 0.08 0.04 0.00 0.00 177.00 176.70 2kr4 s VAL 28 N -0.03 0.87 -0.03 -0.36 1.01 0.40 -0.65 120.40 121.61 2kr4 s VAL 28 Ca 0.55 -0.38 -0.21 0.00 0.00 0.00 0.00 61.98 61.94 2kr4 s VAL 28 Cb -0.35 -0.79 -0.05 0.00 0.00 0.00 0.00 36.38 35.19 2kr4 s VAL 28 CO 0.38 0.28 0.60 -0.60 0.00 0.00 0.00 175.10 175.76 2kr4 s ARG 29 N 0.37 4.34 0.36 2.72 3.52 0.21 -0.74 118.95 129.73 2kr4 s ARG 29 Ca -0.07 0.73 0.00 0.00 -0.13 0.00 0.00 55.73 56.26 2kr4 s ARG 29 Cb -0.11 -3.37 -0.03 0.00 -1.56 0.00 0.00 34.95 29.88 2kr4 s ARG 29 CO 0.01 0.29 0.57 -0.51 -0.81 0.00 0.00 175.30 174.85 2kr4 s LEU 30 N 0.07 3.97 0.58 -0.88 1.43 -0.07 -2.85 118.68 120.92 2kr4 s LEU 30 Ca 0.32 0.46 0.35 0.00 -1.03 0.00 0.00 54.13 54.22 2kr4 s LEU 30 Cb -0.18 -3.33 1.72 0.00 0.03 0.00 0.00 46.19 44.44 2kr4 s LEU 30 CO 0.17 -0.33 2.13 1.55 0.23 0.00 0.00 176.35 180.09 2kr4 h PRO 31 N 0.71 0.00 0.00 1.29 0.13 -1.88 -0.98 132.00 131.26 2kr4 h PRO 31 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 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 0.61 0.04 0.00 -1.13 -0.23 0.00 0.00 178.00 177.29 2kr4 n SER 32 N -3.26 0.07 0.00 1.44 3.41 -1.26 -4.90 113.62 109.12 2kr4 n SER 32 Ca -0.01 0.52 0.00 0.00 -0.26 0.00 0.00 58.87 59.11 2kr4 n SER 32 Cb 0.21 -0.53 0.00 0.00 -0.26 0.00 0.00 64.21 63.63 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 0.01 1.17 3.77 5.00 0.00 -0.37 -5.07 105.19 109.70 2kr4 n GLY 33 Ca 0.03 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.67 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 -2.66 2.97 -0.13 2.61 2.01 -1.26 -4.78 115.64 114.39 2kr4 s THR 34 Ca 0.00 0.82 -0.07 0.00 0.31 0.00 0.00 61.69 62.75 2kr4 s THR 34 Cb 0.00 -3.46 -0.04 0.00 0.01 0.00 0.00 72.50 69.01 2kr4 s THR 34 CO 0.00 0.08 0.11 -0.69 -0.69 0.00 0.00 174.62 173.43 2kr4 s VAL 35 N -1.38 5.23 0.11 3.82 1.01 -1.26 -0.89 120.40 127.03 2kr4 s VAL 35 Ca 0.58 0.11 0.03 0.00 0.00 0.00 0.00 61.98 62.70 2kr4 s VAL 35 Cb -0.33 -3.29 -0.04 0.00 0.00 0.00 0.00 36.38 32.72 2kr4 s VAL 35 CO 0.41 0.57 -0.09 -0.32 0.00 0.00 0.00 175.10 175.68 2kr4 s MET 36 N -0.63 0.87 -0.00 2.72 0.00 0.08 -4.96 119.30 117.38 2kr4 s MET 36 Ca 0.12 -1.26 -0.30 0.00 0.00 0.00 0.00 55.69 54.25 2kr4 s MET 36 Cb -0.12 -0.44 -0.05 0.00 0.00 0.00 0.00 34.83 34.22 2kr4 s MET 36 CO 0.02 0.05 1.37 0.34 0.00 0.00 0.00 175.02 176.80 2kr4 s ASP 37 N -2.76 6.88 0.24 1.11 -1.08 -1.26 -0.45 116.67 119.35 2kr4 s ASP 37 Ca 0.09 2.08 -0.12 0.00 -0.52 0.00 0.00 52.55 54.08 2kr4 s ASP 37 Cb 0.01 -2.56 0.32 0.00 -1.46 0.00 0.00 42.92 39.22 2kr4 s ASP 37 CO -0.01 -0.69 1.59 -0.09 0.52 0.00 0.00 175.17 176.48 2kr4 h ARG 38 N 7.73 -0.02 -0.01 4.34 2.43 -1.57 -1.29 114.38 125.98 2kr4 h ARG 38 Ca -0.38 0.00 -0.11 0.00 -0.81 0.00 0.00 59.98 58.69 2kr4 h ARG 38 Cb 1.18 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.72 2kr4 h ARG 38 CO 0.90 -0.01 -0.51 0.77 -1.51 0.00 0.00 179.97 179.60 2kr4 h SER 39 N -0.02 0.04 0.22 -3.80 0.02 -1.92 -2.07 113.55 106.01 2kr4 h SER 39 Ca 0.37 -0.02 -0.29 0.00 -0.84 0.00 0.00 61.79 61.01 2kr4 h SER 39 Cb 0.59 -0.01 0.03 0.00 0.14 0.00 0.00 62.40 63.16 2kr4 h SER 39 CO -0.84 0.54 -1.29 0.40 -1.14 0.00 0.00 176.83 174.50 2kr4 h ILE 40 N 0.03 1.34 -0.36 3.27 2.04 -1.80 -2.86 117.51 119.16 2kr4 h ILE 40 Ca -0.00 -2.64 -0.06 0.00 1.00 0.00 0.00 64.86 63.16 2kr4 h ILE 40 Cb 0.92 3.08 -0.01 0.00 -0.74 0.00 0.00 36.82 40.07 2kr4 h ILE 40 CO 0.07 0.78 0.01 -0.29 0.00 0.00 0.00 178.15 178.72 2kr4 h ILE 41 N -0.02 1.26 -0.11 -0.67 6.09 -1.24 -2.60 117.51 120.22 2kr4 h ILE 41 Ca -0.23 -0.97 -0.06 0.00 -1.37 0.00 0.00 64.86 62.23 2kr4 h ILE 41 Cb 2.01 1.18 -0.01 0.00 0.47 0.00 0.00 36.82 40.46 2kr4 h ILE 41 CO 0.23 0.32 -0.22 0.17 -3.07 0.00 0.00 178.15 175.59 2kr4 h LEU 42 N 0.45 0.17 -0.94 2.19 8.10 -1.50 -0.76 115.31 123.02 2kr4 h LEU 42 Ca 0.10 -0.04 -0.10 0.00 0.11 0.00 0.00 57.88 57.95 2kr4 h LEU 42 Cb 0.45 -0.05 -0.01 0.00 -0.44 0.00 0.00 40.66 40.61 2kr4 h LEU 42 CO 0.02 0.40 -0.34 -0.09 -4.11 0.00 0.00 178.44 174.33 2kr4 h ARG 43 N 0.17 0.36 -0.01 0.17 9.65 -1.38 -1.23 114.38 122.10 2kr4 h ARG 43 Ca 0.03 -0.15 -0.18 0.00 -1.10 0.00 0.00 59.98 58.57 2kr4 h ARG 43 Cb 0.49 -0.01 0.01 0.00 -1.39 0.00 0.00 29.97 29.07 2kr4 h ARG 43 CO 0.03 0.65 -0.72 0.45 2.80 0.00 0.00 179.97 183.19 2kr4 h HIS 44 N 0.31 0.74 -0.64 2.20 3.86 -1.06 -3.32 115.15 117.24 2kr4 h HIS 44 Ca 0.04 -0.40 0.03 0.00 -1.16 0.00 0.00 60.37 58.89 2kr4 h HIS 44 Cb 0.74 -0.09 -0.04 0.00 1.06 0.00 0.00 27.41 29.09 2kr4 h HIS 44 CO 0.02 1.22 0.42 -0.07 0.86 0.00 0.00 177.93 180.38 2kr4 h LEU 45 N 0.04 0.65 -1.75 2.43 3.38 -1.06 -0.08 115.31 118.92 2kr4 h LEU 45 Ca -0.09 -0.01 0.12 0.00 0.09 0.00 0.00 57.88 57.99 2kr4 h LEU 45 Cb 1.41 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.98 2kr4 h LEU 45 CO 0.14 0.45 0.39 0.25 0.09 0.00 0.00 178.44 179.77 2kr4 h LEU 46 N 0.76 0.24 0.00 1.67 5.85 -1.32 -3.22 115.31 119.29 2kr4 h LEU 46 Ca 0.26 0.01 -0.26 0.00 0.84 0.00 0.00 57.88 58.73 2kr4 h LEU 46 Cb 0.07 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.02 2kr4 h LEU 46 CO -0.07 0.14 -1.43 -3.20 -0.34 0.00 0.00 178.44 173.54 2kr4 n ASN 47 N -4.45 1.87 -3.73 1.25 5.15 -0.43 -5.05 115.26 109.87 2kr4 n ASN 47 Ca 0.10 0.42 -0.14 0.00 -0.60 0.00 0.00 54.58 54.36 2kr4 n ASN 47 Cb 0.45 -0.94 -0.09 0.00 -0.53 0.00 0.00 39.78 38.68 2kr4 n ASN 47 CO 0.00 0.00 0.00 -0.44 1.40 0.00 0.00 177.26 178.22 2kr4 s SER 48 N -6.90 -0.29 -1.56 1.20 0.01 -0.17 -5.07 113.70 100.91 2kr4 s SER 48 Ca -0.30 0.32 -0.10 0.00 1.31 0.00 0.00 55.95 57.18 2kr4 s SER 48 Cb 0.07 0.45 -0.09 0.00 0.21 0.00 0.00 66.02 66.66 2kr4 s SER 48 CO 0.56 -0.40 2.96 -0.81 0.41 0.00 0.00 173.24 175.97 2kr4 n PRO 49 N 1.58 3.69 -3.98 12.44 -0.04 -1.26 -3.68 135.00 143.75 2kr4 n PRO 49 Ca -0.19 -2.22 -0.09 0.00 -0.04 0.00 0.00 63.50 60.96 2kr4 n PRO 49 Cb 0.56 -2.76 -0.10 0.00 -0.04 0.00 0.00 33.50 31.16 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 1.96 0.14 0.33 0.52 -4.23 -1.23 -1.82 115.64 111.31 2kr4 s THR 50 Ca 0.69 -1.13 -0.29 0.00 -1.18 0.00 0.00 61.69 59.78 2kr4 s THR 50 Cb 0.19 -0.70 -0.10 0.00 1.34 0.00 0.00 72.50 73.23 2kr4 s THR 50 CO -0.06 -0.62 1.29 -0.62 -0.54 0.00 0.00 174.62 174.06 2kr4 s ASP 51 N -1.93 6.80 0.46 3.99 -1.08 -0.59 -4.61 116.67 119.71 2kr4 s ASP 51 Ca -0.08 2.65 0.30 0.00 -0.52 0.00 0.00 52.55 54.90 2kr4 s ASP 51 Cb -0.04 -2.65 1.18 0.00 -1.46 0.00 0.00 42.92 39.95 2kr4 s ASP 51 CO -0.04 -0.51 1.88 1.55 0.52 0.00 0.00 175.17 178.58 2kr4 h PRO 52 N 3.38 0.00 0.00 4.34 0.13 -1.95 -2.50 132.00 135.40 2kr4 h PRO 52 Ca -0.49 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 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 0.65 0.00 -0.93 1.19 -0.23 0.00 0.00 178.00 178.68 2kr4 n PHE 53 N -2.86 0.00 0.00 1.56 3.72 -1.26 -4.85 117.46 113.76 2kr4 n PHE 53 Ca 0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.41 2kr4 n PHE 53 Cb 0.31 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.85 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 -1.57 4.77 -1.18 4.37 2.85 -1.25 -5.05 115.26 118.20 2kr4 n ASN 54 Ca 0.00 0.00 -0.14 0.00 -0.11 0.00 0.00 54.58 54.33 2kr4 n ASN 54 Cb 0.16 0.73 -0.04 0.00 1.24 0.00 0.00 39.78 41.87 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 -1.66 -0.98 -0.78 1.20 1.74 -0.94 -4.97 116.66 110.26 2kr4 n ARG 55 Ca 0.00 0.90 -0.29 0.00 -0.77 0.00 0.00 57.85 57.69 2kr4 n ARG 55 Cb 0.22 -5.02 0.21 0.00 -1.02 0.00 0.00 32.46 26.85 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 -3.55 -0.02 0.33 5.56 -2.07 -1.26 -4.66 119.66 113.98 2kr4 s GLN 56 Ca 0.00 0.92 -0.29 0.00 -1.82 0.00 0.00 55.36 54.17 2kr4 s GLN 56 Cb 0.00 -1.65 -0.12 0.00 -1.09 0.00 0.00 33.01 30.15 2kr4 s GLN 56 CO 0.00 -3.14 1.47 -0.12 -1.32 0.00 0.00 175.29 172.17 2kr4 n MET 57 N -4.52 2.48 -3.68 9.60 0.00 -1.26 -1.55 117.12 118.20 2kr4 n MET 57 Ca 0.06 0.88 -0.13 0.00 -0.00 0.00 0.00 57.70 58.50 2kr4 n MET 57 Cb 0.54 -2.58 -0.08 0.00 0.00 0.00 0.00 33.22 31.10 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 -1.07 -0.22 0.03 -0.89 1.98 -0.76 -4.70 118.68 113.06 2kr4 s LEU 58 Ca 0.59 1.16 -0.01 0.00 -2.89 0.00 0.00 54.13 52.98 2kr4 s LEU 58 Cb -0.52 1.97 -0.02 0.00 0.66 0.00 0.00 46.19 48.28 2kr4 s LEU 58 CO 0.57 -0.20 -0.00 -0.89 -1.89 0.00 0.00 176.35 173.94 2kr4 s THR 59 N 0.35 0.14 0.62 3.68 2.01 -1.26 -3.53 115.64 117.65 2kr4 s THR 59 Ca -0.00 -1.14 0.35 0.00 0.31 0.00 0.00 61.69 61.21 2kr4 s THR 59 Cb -0.04 -0.66 0.38 0.00 0.01 0.00 0.00 72.50 72.19 2kr4 s THR 59 CO 0.00 -0.63 2.24 1.05 -0.69 0.00 0.00 174.62 176.60 2kr4 h GLU 60 N 4.13 0.00 0.00 4.92 4.11 -1.98 -1.31 114.58 124.45 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 0.71 3.06 4.64 -2.04 -3.19 113.55 116.73 2kr4 h SER 61 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 2kr4 h SER 61 Cb 0.15 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 2kr4 h SER 61 CO -0.00 0.00 -0.33 0.23 -0.87 0.00 0.00 176.83 175.86 2kr4 n MET 62 N -2.34 0.02 -2.98 4.77 2.81 -0.49 -4.95 117.12 113.95 2kr4 n MET 62 Ca 0.03 0.01 -0.32 0.00 -1.81 0.00 0.00 57.70 55.62 2kr4 n MET 62 Cb 0.32 -1.52 -0.05 0.00 -0.71 0.00 0.00 33.22 31.27 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 -3.09 3.95 -0.24 4.03 1.43 -1.21 -4.19 118.68 119.36 2kr4 s LEU 63 Ca 0.12 1.26 -0.10 0.00 -1.03 0.00 0.00 54.13 54.38 2kr4 s LEU 63 Cb 0.18 -4.10 0.10 0.00 0.03 0.00 0.00 46.19 42.39 2kr4 s LEU 63 CO 0.64 -0.30 0.54 -0.70 0.23 0.00 0.00 176.35 176.76 2kr4 s GLU 64 N -3.36 0.48 0.35 1.70 2.12 -1.13 -5.00 118.70 113.86 2kr4 s GLU 64 Ca 0.54 1.16 -0.28 0.00 0.36 0.00 0.00 54.97 56.75 2kr4 s GLU 64 Cb -0.10 0.42 -0.12 0.00 0.26 0.00 0.00 34.13 34.59 2kr4 s GLU 64 CO 0.23 -0.20 1.38 -2.30 -0.54 0.00 0.00 175.26 173.82 2kr4 n PRO 65 N 5.05 2.34 -3.11 4.30 -0.02 -1.26 -0.61 135.00 141.68 2kr4 n PRO 65 Ca -0.14 0.82 -0.42 0.00 -2.02 0.00 0.00 63.50 61.74 2kr4 n PRO 65 Cb 0.52 -2.47 -0.07 0.00 -0.02 0.00 0.00 33.50 31.47 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 -0.99 4.87 0.08 -1.45 1.01 0.18 -4.82 120.40 119.27 2kr4 s VAL 66 Ca 0.56 0.48 -0.13 0.00 0.00 0.00 0.00 61.98 62.89 2kr4 s VAL 66 Cb -0.54 -4.11 -0.24 0.00 0.00 0.00 0.00 36.38 31.49 2kr4 s VAL 66 CO 0.61 -0.38 1.19 1.55 0.00 0.00 0.00 175.10 178.07 2kr4 h PRO 67 N 8.56 0.66 0.00 2.72 0.13 -1.94 -2.77 132.00 139.37 2kr4 h PRO 67 Ca -0.26 -0.74 -0.00 0.00 -0.87 0.00 0.00 66.00 64.12 2kr4 h PRO 67 Cb 1.11 0.22 -0.00 0.00 0.13 0.00 0.00 31.00 32.45 2kr4 h PRO 67 CO 0.85 1.32 -0.01 1.05 -0.23 0.00 0.00 178.00 180.98 2kr4 h GLU 68 N 0.36 0.00 0.05 0.86 4.11 -1.99 -0.81 114.58 117.16 2kr4 h GLU 68 Ca -0.14 0.00 -0.32 0.00 0.07 0.00 0.00 59.36 58.97 2kr4 h GLU 68 Cb 1.73 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.95 2kr4 h GLU 68 CO 0.21 0.01 -1.80 1.28 0.07 0.00 0.00 179.01 178.78 2kr4 n LEU 69 N -3.11 2.27 -0.32 3.06 4.77 -1.25 -3.96 117.00 118.45 2kr4 n LEU 69 Ca -0.01 0.28 -0.04 0.00 -0.03 0.00 0.00 56.01 56.21 2kr4 n LEU 69 Cb 0.23 -1.01 0.08 0.00 -2.33 0.00 0.00 43.42 40.40 2kr4 n LEU 69 CO 0.25 0.59 1.13 0.50 -1.33 0.00 0.00 177.39 178.54 2kr4 h LYS 70 N -0.50 1.24 -0.11 3.23 3.64 -1.18 0.80 116.57 123.69 2kr4 h LYS 70 Ca -0.44 -0.17 -0.09 0.00 -1.27 0.00 0.00 60.65 58.68 2kr4 h LYS 70 Cb 1.68 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 33.25 2kr4 h LYS 70 CO -0.11 0.94 -0.31 0.93 -2.27 0.00 0.00 179.45 178.63 2kr4 h GLU 71 N 1.23 0.22 -0.15 1.90 4.39 -1.39 -1.89 114.58 118.89 2kr4 h GLU 71 Ca 0.30 -0.08 -0.18 0.00 0.34 0.00 0.00 59.36 59.74 2kr4 h GLU 71 Cb 0.09 -0.01 0.01 0.00 -0.10 0.00 0.00 28.75 28.73 2kr4 h GLU 71 CO -0.04 0.52 -0.61 1.96 -1.16 0.00 0.00 179.01 179.68 2kr4 h GLN 72 N 0.19 0.68 -0.28 2.33 4.20 -1.53 -3.24 115.11 117.46 2kr4 h GLN 72 Ca 0.03 -0.53 -0.01 0.00 0.06 0.00 0.00 58.65 58.20 2kr4 h GLN 72 Cb 0.65 0.10 -0.01 0.00 0.30 0.00 0.00 27.48 28.52 2kr4 h GLN 72 CO 0.05 1.14 0.15 0.82 -0.67 0.00 0.00 178.83 180.32 2kr4 h ILE 73 N 0.36 1.13 -0.17 2.54 2.04 -0.63 -0.64 117.51 122.14 2kr4 h ILE 73 Ca -0.03 -0.35 -0.07 0.00 1.00 0.00 0.00 64.86 65.41 2kr4 h ILE 73 Cb 1.24 0.85 -0.01 0.00 -0.74 0.00 0.00 36.82 38.15 2kr4 h ILE 73 CO 0.13 0.13 -0.19 0.06 0.00 0.00 0.00 178.15 178.28 2kr4 h GLN 74 N 0.33 0.30 -0.25 2.37 -0.00 -1.49 -0.53 115.11 115.84 2kr4 h GLN 74 Ca 0.10 -0.09 -0.12 0.00 -0.00 0.00 0.00 58.65 58.54 2kr4 h GLN 74 Cb 0.07 -0.03 -0.00 0.00 -0.00 0.00 0.00 27.48 27.52 2kr4 h GLN 74 CO -0.02 0.49 -0.31 0.00 -0.00 0.00 0.00 178.83 178.99 2kr4 h ALA 75 N 1.53 0.38 -0.21 0.06 0.00 -1.54 -2.89 119.26 116.59 2kr4 h ALA 75 Ca 0.05 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.53 2kr4 h ALA 75 Cb 0.50 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 2kr4 h ALA 75 CO 0.03 0.41 0.04 2.35 0.00 0.00 0.00 179.25 182.08 2kr4 h TRP 76 N 0.37 0.36 -0.99 0.00 7.01 -0.71 -0.56 115.95 121.43 2kr4 h TRP 76 Ca 0.03 -0.05 0.03 0.00 2.11 0.00 0.00 58.89 61.02 2kr4 h TRP 76 Cb 0.88 -0.10 -0.06 0.00 -2.10 0.00 0.00 29.16 27.79 2kr4 h TRP 76 CO 0.08 0.46 0.65 0.52 -2.79 0.00 0.00 178.44 177.36 2kr4 h MET 77 N 0.15 1.23 -0.58 2.65 2.86 -1.22 -1.30 114.93 118.71 2kr4 h MET 77 Ca 0.06 -0.07 -0.06 0.00 -2.06 0.00 0.00 59.70 57.57 2kr4 h MET 77 Cb 0.29 -0.28 -0.02 0.00 0.06 0.00 0.00 31.60 31.65 2kr4 h MET 77 CO 0.00 0.81 0.14 -0.09 1.06 0.00 0.00 176.91 178.84 2kr4 h ARG 78 N 1.26 0.93 -0.50 1.72 2.43 -1.30 -1.76 114.38 117.17 2kr4 h ARG 78 Ca 0.39 -0.22 -0.05 0.00 -0.81 0.00 0.00 59.98 59.29 2kr4 h ARG 78 Cb -0.01 -0.12 -0.02 0.00 -0.42 0.00 0.00 29.97 29.39 2kr4 h ARG 78 CO -0.12 0.86 0.12 1.49 -1.51 0.00 0.00 179.97 180.81 2kr4 h GLU 79 N 0.84 0.76 0.00 0.20 4.81 -0.54 0.02 114.58 120.66 2kr4 h GLU 79 Ca 0.18 -0.15 -0.10 0.00 -0.13 0.00 0.00 59.36 59.16 2kr4 h GLU 79 Cb 0.35 -0.12 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2kr4 h GLU 79 CO 0.00 0.69 -0.49 0.87 -0.73 0.00 0.00 179.01 179.35 2kr4 h LYS 80 N 0.74 0.00 0.07 1.92 1.79 -1.13 -3.29 116.57 116.66 2kr4 h LYS 80 Ca 0.16 0.00 -0.27 0.00 -2.18 0.00 0.00 60.65 58.37 2kr4 h LYS 80 Cb 0.28 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.91 2kr4 h LYS 80 CO -0.00 0.49 -1.31 0.37 -1.08 0.00 0.00 179.45 177.91 2kr4 h GLN 81 N 0.00 0.14 -0.17 3.15 -0.00 -0.70 -3.38 115.11 114.15 2kr4 h GLN 81 Ca -0.00 -0.24 0.00 0.00 -0.00 0.00 0.00 58.65 58.41 2kr4 h GLN 81 Cb 0.93 0.09 0.00 0.00 0.00 0.00 0.00 27.48 28.50 2kr4 h GLN 81 CO 0.06 1.02 0.00 -1.13 0.00 0.00 0.00 178.83 178.78 2kr4 n SER 82 N -3.38 0.17 -3.83 -0.69 3.41 -0.06 -4.61 113.62 104.62 2kr4 n SER 82 Ca -0.09 -1.54 -0.41 0.00 -0.26 0.00 0.00 58.87 56.57 2kr4 n SER 82 Cb 1.01 -0.09 -0.04 0.00 -0.26 0.00 0.00 64.21 64.83 2kr4 n SER 82 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 2kr4 n SER 83 N -0.36 3.00 0.00 4.04 7.64 -1.26 -4.78 113.62 121.90 2kr4 n SER 83 Ca 0.00 -2.73 0.00 0.00 1.01 0.00 0.00 58.87 57.15 2kr4 n SER 83 Cb 0.04 -1.34 0.00 0.00 -1.01 0.00 0.00 64.21 61.90 2kr4 n SER 83 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 2kr4 n ASP 84 N 8.22 0.00 0.00 6.43 8.00 -1.26 -5.20 116.55 132.73 2kr4 n ASP 84 Ca 0.49 0.00 0.07 0.00 0.71 0.00 0.00 54.79 56.06 2kr4 n ASP 84 Cb 0.41 0.08 0.42 0.00 -0.02 0.00 0.00 41.12 42.01 2kr4 n ASP 84 CO 0.00 0.00 0.00 1.57 -0.39 0.00 0.00 177.20 178.38