#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 0.77 0.00 -1.23 0.00 -1.26 -4.98 105.19 98.48 2kr4 n GLY 2 Ca 0.00 -0.67 0.00 0.00 0.00 0.00 0.00 46.02 45.35 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 1.39 2.60 0.00 1.61 7.64 -1.26 -4.85 113.62 120.74 2kr4 n SER 3 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 2kr4 n SER 3 Cb 0.23 0.25 0.00 0.00 -1.01 0.00 0.00 64.21 63.68 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kr4 n ALA 4 N -1.33 1.62 -1.77 -0.43 0.00 -1.26 -5.08 120.51 112.26 2kr4 n ALA 4 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 53.44 53.06 2kr4 n ALA 4 Cb 0.26 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.65 2kr4 n ALA 4 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2kr4 s GLU 5 N -1.28 4.67 0.53 0.00 8.01 -1.26 -5.07 118.70 124.30 2kr4 s GLU 5 Ca 0.00 1.40 -0.16 0.00 0.01 0.00 0.00 54.97 56.22 2kr4 s GLU 5 Cb 0.00 -2.96 -0.07 0.00 -4.31 0.00 0.00 34.13 26.79 2kr4 s GLU 5 CO 0.00 0.35 1.00 0.42 0.01 0.00 0.00 175.26 177.04 2kr4 s ILE 6 N -1.46 4.44 -0.95 -1.63 1.09 -1.26 -4.95 121.20 116.48 2kr4 s ILE 6 Ca 0.47 1.14 -0.24 0.00 -1.10 0.00 0.00 60.65 60.92 2kr4 s ILE 6 Cb -0.22 -3.68 0.01 0.00 -1.06 0.00 0.00 42.46 37.52 2kr4 s ILE 6 CO 0.27 -0.70 1.63 -0.62 -0.10 0.00 0.00 174.94 175.42 2kr4 s ASP 7 N -3.12 5.96 0.00 3.58 2.15 -1.26 -4.89 116.67 119.10 2kr4 s ASP 7 Ca 0.59 -1.07 0.00 0.00 0.43 0.00 0.00 52.55 52.50 2kr4 s ASP 7 Cb -0.11 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 39.95 2kr4 s ASP 7 CO 0.34 -1.99 0.79 -1.22 -0.17 0.00 0.00 175.17 172.91 2kr4 n TYR 8 N 10.85 0.00 0.20 -5.34 4.01 -1.26 -4.24 117.16 121.38 2kr4 n TYR 8 Ca 0.34 -0.35 0.12 0.00 -0.16 0.00 0.00 57.90 57.85 2kr4 n TYR 8 Cb 0.49 -0.20 0.61 0.00 -0.31 0.00 0.00 39.34 39.93 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 0.21 0.00 0.55 7.72 0.02 -2.00 -1.89 113.55 118.16 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 0.79 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.33 2kr4 h SER 9 CO 0.00 0.00 -0.01 -0.67 -1.14 0.00 0.00 176.83 175.01 2kr4 n ASP 10 N -2.30 0.04 -4.77 3.07 2.03 -1.26 -4.96 116.55 108.41 2kr4 n ASP 10 Ca -0.01 -0.19 -0.40 0.00 0.52 0.00 0.00 54.79 54.71 2kr4 n ASP 10 Cb 0.06 -0.26 0.01 0.00 -0.72 0.00 0.00 41.12 40.21 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 -2.56 3.29 0.69 -1.67 0.00 -0.71 -5.01 121.76 115.78 2kr4 s ALA 11 Ca 0.29 1.39 -0.14 0.00 0.00 0.00 0.00 51.96 53.49 2kr4 s ALA 11 Cb 0.20 -3.55 0.02 0.00 0.00 0.00 0.00 23.12 19.79 2kr4 s ALA 11 CO 0.46 -1.03 1.11 -1.25 0.00 0.00 0.00 175.76 175.05 2kr4 s PRO 12 N -2.32 2.64 0.51 0.00 0.04 -1.26 -4.95 135.00 129.66 2kr4 s PRO 12 Ca 0.58 1.34 0.25 0.00 0.04 0.00 0.00 61.00 63.22 2kr4 s PRO 12 Cb -0.42 -1.93 1.36 0.00 0.04 0.00 0.00 34.50 33.55 2kr4 s PRO 12 CO 0.54 -1.37 2.05 -0.44 0.04 0.00 0.00 177.00 177.82 2kr4 h ASP 13 N -0.28 0.00 0.97 6.66 3.32 -1.95 -2.50 116.42 122.64 2kr4 h ASP 13 Ca -0.46 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.59 2kr4 h ASP 13 Cb 1.24 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.79 2kr4 h ASP 13 CO 0.53 0.14 0.00 1.05 -1.72 0.00 0.00 179.24 179.24 2kr4 h GLU 14 N 0.00 0.00 -0.01 3.56 4.11 -2.03 -2.82 114.58 117.39 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 0.34 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.59 2kr4 h GLU 14 CO 0.02 0.00 -0.34 1.19 0.07 0.00 0.00 179.01 179.95 2kr4 n PHE 15 N -2.55 0.00 -4.10 2.06 3.72 -0.94 -4.95 117.46 110.70 2kr4 n PHE 15 Ca 0.02 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.09 2kr4 n PHE 15 Cb 0.29 -0.12 -0.07 0.00 -0.94 0.00 0.00 39.48 38.64 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 -2.59 3.07 -0.02 -1.08 0.52 -1.07 -1.80 118.95 115.99 2kr4 s ARG 16 Ca 0.21 -0.49 -0.21 0.00 -0.52 0.00 0.00 55.73 54.73 2kr4 s ARG 16 Cb 0.19 -2.86 -0.05 0.00 0.52 0.00 0.00 34.95 32.75 2kr4 s ARG 16 CO 0.56 0.65 0.60 0.34 0.02 0.00 0.00 175.30 177.46 2kr4 s ASP 17 N -1.76 6.96 0.10 0.23 -1.08 -1.11 -4.91 116.67 115.10 2kr4 s ASP 17 Ca 0.23 1.14 0.17 0.00 -0.52 0.00 0.00 52.55 53.57 2kr4 s ASP 17 Cb -0.12 -2.36 0.73 0.00 -1.46 0.00 0.00 42.92 39.71 2kr4 s ASP 17 CO 0.14 0.07 1.53 -0.81 0.52 0.00 0.00 175.17 176.63 2kr4 n PRO 18 N 2.89 0.07 -0.01 4.34 -0.04 -1.26 -0.86 135.00 140.13 2kr4 n PRO 18 Ca -0.06 0.34 -0.08 0.00 -0.04 0.00 0.00 63.50 63.66 2kr4 n PRO 18 Cb 0.51 -1.65 -0.07 0.00 -0.04 0.00 0.00 33.50 32.26 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 -0.08 0.00 1.53 5.85 -1.98 -3.40 115.31 117.24 2kr4 h LEU 19 Ca 0.00 -0.41 0.00 0.00 0.84 0.00 0.00 57.88 58.31 2kr4 h LEU 19 Cb 0.27 0.02 0.00 0.00 0.37 0.00 0.00 40.66 41.32 2kr4 h LEU 19 CO 0.00 0.59 -0.78 0.23 -0.34 0.00 0.00 178.44 178.14 2kr4 n MET 20 N -4.79 0.22 -1.21 1.25 2.81 -1.14 -4.98 117.12 109.28 2kr4 n MET 20 Ca -0.06 0.03 -0.07 0.00 -1.81 0.00 0.00 57.70 55.79 2kr4 n MET 20 Cb 0.24 -1.60 -0.03 0.00 -0.71 0.00 0.00 33.22 31.11 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 -1.90 -4.83 -4.28 7.83 2.03 -0.04 -4.96 116.55 110.39 2kr4 n ASP 21 Ca 0.03 0.18 -0.15 0.00 0.52 0.00 0.00 54.79 55.37 2kr4 n ASP 21 Cb 0.41 -2.98 -0.10 0.00 -0.72 0.00 0.00 41.12 37.73 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 -1.96 0.58 0.06 5.18 -1.32 -1.26 -4.89 115.64 112.04 2kr4 s THR 22 Ca 0.00 -1.99 -0.31 0.00 -1.21 0.00 0.00 61.69 58.18 2kr4 s THR 22 Cb 0.00 -2.44 -0.10 0.00 -1.51 0.00 0.00 72.50 68.46 2kr4 s THR 22 CO 0.00 -0.18 1.92 -0.11 -2.21 0.00 0.00 174.62 174.04 2kr4 n LEU 23 N -0.37 4.09 0.10 9.08 0.00 -1.26 -2.77 117.00 125.87 2kr4 n LEU 23 Ca -0.02 0.94 -0.21 0.00 0.00 0.00 0.00 56.01 56.71 2kr4 n LEU 23 Cb 0.65 -1.53 -0.13 0.00 0.00 0.00 0.00 43.42 42.42 2kr4 n LEU 23 CO 0.36 0.18 -0.07 0.00 0.00 0.00 0.00 177.39 177.86 2kr4 h MET 24 N 9.80 0.55 0.00 1.96 -0.00 -1.71 -3.48 114.93 122.06 2kr4 h MET 24 Ca -0.49 -0.77 0.00 0.00 -0.00 0.00 0.00 59.70 58.44 2kr4 h MET 24 Cb 1.24 0.26 0.00 0.00 -0.00 0.00 0.00 31.60 33.10 2kr4 h MET 24 CO 0.94 1.35 0.00 0.25 -0.00 0.00 0.00 176.91 179.45 2kr4 n THR 25 N -3.74 0.00 -3.86 -0.10 -2.24 -1.26 -4.75 114.28 98.32 2kr4 n THR 25 Ca -0.13 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.37 2kr4 n THR 25 Cb 1.00 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 69.11 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 -0.23 4.54 0.20 3.42 1.01 -1.26 -4.85 116.67 119.50 2kr4 s ASP 26 Ca 0.00 -3.77 -0.30 0.00 0.71 0.00 0.00 52.55 49.20 2kr4 s ASP 26 Cb 0.00 -1.54 -0.08 0.00 1.01 0.00 0.00 42.92 42.31 2kr4 s ASP 26 CO 0.00 -0.10 1.20 -2.16 0.21 0.00 0.00 175.17 174.33 2kr4 s PRO 27 N -1.30 4.49 -0.03 8.23 0.04 -1.26 -1.47 135.00 143.70 2kr4 s PRO 27 Ca 0.25 1.90 0.02 0.00 0.04 0.00 0.00 61.00 63.20 2kr4 s PRO 27 Cb -0.04 -3.23 0.01 0.00 0.04 0.00 0.00 34.50 31.28 2kr4 s PRO 27 CO -0.16 -0.08 -0.06 0.08 0.04 0.00 0.00 177.00 176.81 2kr4 s VAL 28 N -0.16 0.61 -0.04 -0.36 1.01 0.62 -0.78 120.40 121.30 2kr4 s VAL 28 Ca 0.52 -0.24 -0.19 0.00 0.00 0.00 0.00 61.98 62.08 2kr4 s VAL 28 Cb -0.33 -0.58 -0.05 0.00 0.00 0.00 0.00 36.38 35.42 2kr4 s VAL 28 CO 0.38 0.21 0.53 -0.60 0.00 0.00 0.00 175.10 175.62 2kr4 s ARG 29 N 0.43 4.27 0.63 2.72 3.52 0.34 -1.16 118.95 129.70 2kr4 s ARG 29 Ca -0.06 0.59 -0.09 0.00 -0.13 0.00 0.00 55.73 56.04 2kr4 s ARG 29 Cb -0.10 -3.36 0.00 0.00 -1.56 0.00 0.00 34.95 29.93 2kr4 s ARG 29 CO 0.00 0.34 0.99 -0.51 -0.81 0.00 0.00 175.30 175.31 2kr4 s LEU 30 N -0.03 3.12 0.57 -0.88 1.02 -0.01 -2.42 118.68 120.05 2kr4 s LEU 30 Ca 0.28 0.99 0.34 0.00 0.02 0.00 0.00 54.13 55.76 2kr4 s LEU 30 Cb -0.17 -3.84 1.67 0.00 0.02 0.00 0.00 46.19 43.87 2kr4 s LEU 30 CO 0.14 -1.12 2.12 1.55 0.02 0.00 0.00 176.35 179.06 2kr4 h PRO 31 N -0.36 0.00 0.00 1.29 0.13 -1.89 -1.49 132.00 129.68 2kr4 h PRO 31 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 2kr4 h PRO 31 Cb 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 2kr4 h PRO 31 CO 0.62 0.05 0.00 -1.13 -0.23 0.00 0.00 178.00 177.32 2kr4 n SER 32 N -3.31 0.31 0.00 1.44 3.41 -1.26 -4.91 113.62 109.30 2kr4 n SER 32 Ca -0.01 0.58 0.00 0.00 -0.26 0.00 0.00 58.87 59.18 2kr4 n SER 32 Cb 0.22 -0.64 0.00 0.00 -0.26 0.00 0.00 64.21 63.53 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 -0.09 1.23 3.74 5.00 0.00 -0.56 -5.06 105.19 109.44 2kr4 n GLY 33 Ca 0.03 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.63 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 2.64 -0.04 2.61 2.01 -1.26 -4.75 115.64 114.20 2kr4 s THR 34 Ca 0.00 0.53 -0.15 0.00 0.31 0.00 0.00 61.69 62.38 2kr4 s THR 34 Cb 0.00 -3.34 -0.05 0.00 0.01 0.00 0.00 72.50 69.12 2kr4 s THR 34 CO 0.00 0.08 0.40 -0.69 -0.69 0.00 0.00 174.62 173.72 2kr4 s VAL 35 N 0.07 5.09 0.11 3.82 1.01 -1.26 -0.83 120.40 128.41 2kr4 s VAL 35 Ca 0.60 0.81 -0.10 0.00 0.00 0.00 0.00 61.98 63.29 2kr4 s VAL 35 Cb -0.42 -3.71 0.00 0.00 0.00 0.00 0.00 36.38 32.25 2kr4 s VAL 35 CO 0.43 0.52 0.24 -0.32 0.00 0.00 0.00 175.10 175.97 2kr4 s MET 36 N -0.67 0.94 0.19 2.72 0.00 -0.31 -4.97 119.30 117.20 2kr4 s MET 36 Ca 0.23 -0.97 -0.30 0.00 0.00 0.00 0.00 55.69 54.65 2kr4 s MET 36 Cb -0.16 0.37 -0.08 0.00 0.00 0.00 0.00 34.83 34.96 2kr4 s MET 36 CO 0.12 -0.32 1.25 0.34 0.00 0.00 0.00 175.02 176.41 2kr4 s ASP 37 N -2.88 6.99 0.15 1.11 2.15 -1.26 -0.28 116.67 122.66 2kr4 s ASP 37 Ca 0.07 2.30 -0.24 0.00 0.43 0.00 0.00 52.55 55.11 2kr4 s ASP 37 Cb 0.04 -2.61 0.02 0.00 -0.30 0.00 0.00 42.92 40.07 2kr4 s ASP 37 CO -0.09 -0.45 1.60 -0.09 -0.17 0.00 0.00 175.17 175.97 2kr4 h ARG 38 N 5.38 -0.31 -0.28 4.34 2.43 -1.60 -1.92 114.38 122.42 2kr4 h ARG 38 Ca -0.44 0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 58.62 2kr4 h ARG 38 Cb 1.21 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 30.82 2kr4 h ARG 38 CO 0.76 -0.21 -0.33 0.77 -1.51 0.00 0.00 179.97 179.45 2kr4 h SER 39 N -0.32 0.64 -0.18 -3.80 0.02 -1.94 -2.32 113.55 105.66 2kr4 h SER 39 Ca 0.13 -0.26 -0.08 0.00 -0.84 0.00 0.00 61.79 60.74 2kr4 h SER 39 Cb 0.54 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.90 2kr4 h SER 39 CO -0.45 0.93 -0.20 0.40 -1.14 0.00 0.00 176.83 176.37 2kr4 h ILE 40 N 0.52 1.34 -0.59 3.27 2.04 -1.94 -1.35 117.51 120.80 2kr4 h ILE 40 Ca 0.06 -1.39 -0.08 0.00 1.00 0.00 0.00 64.86 64.46 2kr4 h ILE 40 Cb 0.83 1.84 -0.02 0.00 -0.74 0.00 0.00 36.82 38.72 2kr4 h ILE 40 CO 0.07 0.42 0.07 -0.29 0.00 0.00 0.00 178.15 178.42 2kr4 h ILE 41 N 0.09 1.26 -0.11 -0.67 6.09 -1.33 -0.45 117.51 122.39 2kr4 h ILE 41 Ca 0.02 -1.03 -0.11 0.00 -1.37 0.00 0.00 64.86 62.37 2kr4 h ILE 41 Cb 0.75 0.77 -0.01 0.00 0.47 0.00 0.00 36.82 38.80 2kr4 h ILE 41 CO 0.05 0.38 -0.44 0.17 -3.07 0.00 0.00 178.15 175.24 2kr4 h LEU 42 N 0.90 0.28 -0.66 2.19 8.10 -1.46 -0.43 115.31 124.22 2kr4 h LEU 42 Ca 0.18 -0.12 -0.14 0.00 0.11 0.00 0.00 57.88 57.90 2kr4 h LEU 42 Cb 0.45 -0.08 -0.01 0.00 -0.44 0.00 0.00 40.66 40.59 2kr4 h LEU 42 CO 0.02 0.69 -0.51 -0.09 -4.11 0.00 0.00 178.44 174.44 2kr4 h ARG 43 N 0.22 0.42 -0.22 0.17 9.65 -1.03 -2.05 114.38 121.53 2kr4 h ARG 43 Ca 0.02 -0.24 -0.20 0.00 -1.10 0.00 0.00 59.98 58.45 2kr4 h ARG 43 Cb 0.87 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.47 2kr4 h ARG 43 CO 0.07 0.83 -0.64 1.25 2.80 0.00 0.00 179.97 184.27 2kr4 h HIS 44 N 0.33 1.04 -0.79 2.20 2.76 -0.87 -3.17 115.15 116.66 2kr4 h HIS 44 Ca 0.01 -0.41 0.09 0.00 -2.20 0.00 0.00 60.37 57.87 2kr4 h HIS 44 Cb 1.00 -0.18 -0.05 0.00 1.55 0.00 0.00 27.41 29.73 2kr4 h HIS 44 CO 0.03 1.23 0.52 -0.07 -1.30 0.00 0.00 177.93 178.34 2kr4 h LEU 45 N 0.59 0.67 -1.69 0.26 3.38 -1.00 0.10 115.31 117.63 2kr4 h LEU 45 Ca -0.01 0.02 -0.03 0.00 0.09 0.00 0.00 57.88 57.94 2kr4 h LEU 45 Cb 1.25 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.88 2kr4 h LEU 45 CO 0.14 0.40 -0.13 0.25 0.09 0.00 0.00 178.44 179.18 2kr4 h LEU 46 N 0.74 0.03 0.00 1.67 5.85 -1.35 -3.22 115.31 119.03 2kr4 h LEU 46 Ca 0.36 -0.00 -0.10 0.00 0.84 0.00 0.00 57.88 58.98 2kr4 h LEU 46 Cb 0.42 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.43 2kr4 h LEU 46 CO -0.14 0.17 -0.54 -1.13 -0.34 0.00 0.00 178.44 176.45 2kr4 h ASN 47 N 0.03 0.00 -4.71 1.25 -1.24 -1.12 -3.50 115.58 106.29 2kr4 h ASN 47 Ca 0.01 -0.72 -0.11 0.00 0.71 0.00 0.00 56.30 56.19 2kr4 h ASN 47 Cb 0.26 0.00 -0.21 0.00 0.73 0.00 0.00 38.32 39.10 2kr4 h ASN 47 CO 0.02 1.18 -0.17 -0.44 -1.29 0.00 0.00 177.43 176.73 2kr4 s SER 48 N -6.44 -0.35 -0.13 1.15 0.01 0.21 -5.07 113.70 103.09 2kr4 s SER 48 Ca -0.22 0.41 -0.06 0.00 1.31 0.00 0.00 55.95 57.39 2kr4 s SER 48 Cb 0.01 0.51 -0.23 0.00 0.21 0.00 0.00 66.02 66.52 2kr4 s SER 48 CO 0.60 -0.40 3.50 -0.81 0.41 0.00 0.00 173.24 176.54 2kr4 n PRO 49 N 1.61 2.13 -4.00 12.44 -0.04 -1.26 -3.70 135.00 142.19 2kr4 n PRO 49 Ca -0.19 -1.21 -0.09 0.00 -0.04 0.00 0.00 63.50 61.97 2kr4 n PRO 49 Cb 0.56 -2.06 -0.08 0.00 -0.04 0.00 0.00 33.50 31.89 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 0.71 0.09 0.16 0.52 -4.23 -1.25 -1.63 115.64 110.00 2kr4 s THR 50 Ca 0.66 -1.50 -0.30 0.00 -1.18 0.00 0.00 61.69 59.36 2kr4 s THR 50 Cb 0.32 -1.82 -0.08 0.00 1.34 0.00 0.00 72.50 72.26 2kr4 s THR 50 CO -0.03 -0.40 1.31 -0.62 -0.54 0.00 0.00 174.62 174.34 2kr4 s ASP 51 N -2.97 6.92 0.52 3.99 -1.08 -0.11 -4.59 116.67 119.36 2kr4 s ASP 51 Ca 0.17 2.32 0.35 0.00 -0.52 0.00 0.00 52.55 54.87 2kr4 s ASP 51 Cb 0.05 -2.60 1.63 0.00 -1.46 0.00 0.00 42.92 40.54 2kr4 s ASP 51 CO -0.01 -0.54 2.04 1.55 0.52 0.00 0.00 175.17 178.73 2kr4 h PRO 52 N 5.88 0.00 0.00 4.34 0.13 -1.94 -2.56 132.00 137.85 2kr4 h PRO 52 Ca -0.44 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.57 2kr4 h PRO 52 Cb 1.21 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.32 2kr4 h PRO 52 CO 0.80 0.00 -1.43 1.19 -0.23 0.00 0.00 178.00 178.33 2kr4 n PHE 53 N -2.88 0.00 -0.02 1.56 3.72 -1.26 -4.85 117.46 113.73 2kr4 n PHE 53 Ca -0.01 0.00 0.05 0.00 -0.05 0.00 0.00 57.45 57.45 2kr4 n PHE 53 Cb 0.19 -0.29 -0.16 0.00 -0.94 0.00 0.00 39.48 38.29 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 -2.94 0.08 0.00 4.37 2.85 -1.25 -5.00 115.26 113.36 2kr4 n ASN 54 Ca -0.14 0.03 0.00 0.00 -0.11 0.00 0.00 54.58 54.36 2kr4 n ASN 54 Cb 0.63 1.61 0.00 0.00 1.24 0.00 0.00 39.78 43.26 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 -2.42 -0.82 -1.51 1.20 3.00 -0.97 -4.98 116.66 110.16 2kr4 n ARG 55 Ca -0.11 0.21 -0.36 0.00 -0.01 0.00 0.00 57.85 57.57 2kr4 n ARG 55 Cb 0.72 -3.94 0.08 0.00 0.00 0.00 0.00 32.46 29.33 2kr4 n ARG 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2kr4 n GLN 56 N -1.14 0.76 -2.22 5.56 10.64 -1.26 -4.61 117.38 125.10 2kr4 n GLN 56 Ca 0.00 0.32 -0.38 0.00 -1.83 0.00 0.00 57.00 55.11 2kr4 n GLN 56 Cb 0.21 -2.42 -0.01 0.00 -0.86 0.00 0.00 30.24 27.15 2kr4 n GLN 56 CO 0.00 0.00 0.00 -1.64 -1.83 0.00 0.00 177.06 173.59 2kr4 s MET 57 N -3.48 3.96 -0.20 2.61 -1.94 -1.26 -0.93 119.30 118.06 2kr4 s MET 57 Ca 0.78 1.91 -0.17 0.00 -1.71 0.00 0.00 55.69 56.50 2kr4 s MET 57 Cb -0.36 -2.64 0.05 0.00 2.01 0.00 0.00 34.83 33.90 2kr4 s MET 57 CO 0.45 -0.42 0.53 -1.17 -0.01 0.00 0.00 175.02 174.40 2kr4 s LEU 58 N -2.59 -0.09 0.09 -0.03 1.98 -0.65 -4.79 118.68 112.60 2kr4 s LEU 58 Ca 0.58 1.08 0.05 0.00 -2.89 0.00 0.00 54.13 52.96 2kr4 s LEU 58 Cb -0.32 1.80 -0.03 0.00 0.66 0.00 0.00 46.19 48.30 2kr4 s LEU 58 CO 0.40 -0.19 -0.14 -0.89 -1.89 0.00 0.00 176.35 173.64 2kr4 s THR 59 N 0.49 1.19 0.28 3.68 2.01 -1.26 -3.87 115.64 118.16 2kr4 s THR 59 Ca -0.02 -1.43 0.02 0.00 0.31 0.00 0.00 61.69 60.57 2kr4 s THR 59 Cb -0.04 -1.22 0.27 0.00 0.01 0.00 0.00 72.50 71.52 2kr4 s THR 59 CO -0.02 -0.28 1.80 -0.33 -0.69 0.00 0.00 174.62 175.10 2kr4 h GLU 60 N 4.06 0.80 0.00 4.92 5.08 -2.00 -1.97 114.58 125.47 2kr4 h GLU 60 Ca -0.41 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 57.90 2kr4 h GLU 60 Cb 1.19 -0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.26 2kr4 h GLU 60 CO 0.43 0.53 0.00 0.43 -1.00 0.00 0.00 179.01 179.40 2kr4 n SER 61 N -4.73 0.42 -0.07 1.42 7.64 -1.26 -2.44 113.62 114.60 2kr4 n SER 61 Ca 0.19 0.63 0.12 0.00 1.01 0.00 0.00 58.87 60.82 2kr4 n SER 61 Cb 0.43 -0.71 0.21 0.00 -1.01 0.00 0.00 64.21 63.13 2kr4 n SER 61 CO 0.00 0.00 0.00 0.23 -3.01 0.00 0.00 175.04 172.26 2kr4 n MET 62 N -1.99 0.20 -3.12 1.43 2.81 -0.74 -4.95 117.12 110.76 2kr4 n MET 62 Ca 0.01 -0.13 -0.32 0.00 -1.81 0.00 0.00 57.70 55.45 2kr4 n MET 62 Cb 0.15 -1.50 -0.06 0.00 -0.71 0.00 0.00 33.22 31.11 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 -2.89 4.05 -0.21 4.03 1.43 -1.02 -3.76 118.68 120.31 2kr4 s LEU 63 Ca 0.13 1.27 -0.09 0.00 -1.03 0.00 0.00 54.13 54.41 2kr4 s LEU 63 Cb 0.18 -4.08 0.08 0.00 0.03 0.00 0.00 46.19 42.40 2kr4 s LEU 63 CO 0.69 -0.22 0.48 -0.70 0.23 0.00 0.00 176.35 176.83 2kr4 s GLU 64 N -3.03 0.43 0.39 1.70 2.12 -1.02 -4.99 118.70 114.30 2kr4 s GLU 64 Ca 0.54 1.04 -0.26 0.00 0.36 0.00 0.00 54.97 56.65 2kr4 s GLU 64 Cb -0.10 0.27 -0.11 0.00 0.26 0.00 0.00 34.13 34.45 2kr4 s GLU 64 CO 0.18 -0.20 1.27 -2.30 -0.54 0.00 0.00 175.26 173.67 2kr4 n PRO 65 N 4.91 2.00 -3.30 4.30 -0.02 -1.26 -0.50 135.00 141.13 2kr4 n PRO 65 Ca -0.15 0.71 -0.43 0.00 -2.02 0.00 0.00 63.50 61.61 2kr4 n PRO 65 Cb 0.52 -2.35 -0.08 0.00 -0.02 0.00 0.00 33.50 31.56 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 -1.16 5.07 0.09 -1.45 1.01 0.04 -4.81 120.40 119.19 2kr4 s VAL 66 Ca 0.59 -0.38 -0.05 0.00 0.00 0.00 0.00 61.98 62.14 2kr4 s VAL 66 Cb -0.53 -4.07 -0.25 0.00 0.00 0.00 0.00 36.38 31.53 2kr4 s VAL 66 CO 0.60 -0.47 1.20 1.55 0.00 0.00 0.00 175.10 177.98 2kr4 h PRO 67 N 8.76 0.33 0.00 2.72 0.13 -1.94 -2.77 132.00 139.22 2kr4 h PRO 67 Ca -0.26 -0.47 0.00 0.00 -0.87 0.00 0.00 66.00 64.39 2kr4 h PRO 67 Cb 1.11 0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.40 2kr4 h PRO 67 CO 0.82 1.18 0.00 1.05 -0.23 0.00 0.00 178.00 180.82 2kr4 h GLU 68 N 0.13 0.00 0.05 0.86 4.11 -1.99 -0.75 114.58 116.99 2kr4 h GLU 68 Ca -0.12 0.00 -0.37 0.00 0.07 0.00 0.00 59.36 58.94 2kr4 h GLU 68 Cb 1.83 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 31.04 2kr4 h GLU 68 CO 0.19 0.00 -2.12 1.28 0.07 0.00 0.00 179.01 178.43 2kr4 n LEU 69 N -2.76 2.54 -0.33 3.06 4.77 -1.24 -3.97 117.00 119.07 2kr4 n LEU 69 Ca 0.01 0.15 -0.04 0.00 -0.03 0.00 0.00 56.01 56.10 2kr4 n LEU 69 Cb 0.24 -0.99 0.08 0.00 -2.33 0.00 0.00 43.42 40.43 2kr4 n LEU 69 CO 0.23 0.76 1.21 0.50 -1.33 0.00 0.00 177.39 178.75 2kr4 h LYS 70 N -0.27 1.19 -0.32 3.23 3.64 -1.25 0.62 116.57 123.41 2kr4 h LYS 70 Ca -0.51 -0.10 -0.07 0.00 -1.27 0.00 0.00 60.65 58.70 2kr4 h LYS 70 Cb 1.82 -0.25 -0.02 0.00 -0.41 0.00 0.00 32.23 33.37 2kr4 h LYS 70 CO -0.09 0.83 -0.10 1.49 -2.27 0.00 0.00 179.45 179.31 2kr4 h GLU 71 N 1.21 0.54 -0.16 1.90 4.81 -1.37 -1.79 114.58 119.71 2kr4 h GLU 71 Ca 0.32 -0.15 -0.22 0.00 -0.13 0.00 0.00 59.36 59.18 2kr4 h GLU 71 Cb -0.06 -0.06 0.01 0.00 0.63 0.00 0.00 28.75 29.27 2kr4 h GLU 71 CO -0.06 0.64 -0.75 1.96 -0.73 0.00 0.00 179.01 180.06 2kr4 h GLN 72 N 0.50 0.79 0.12 1.92 1.08 -1.54 -2.92 115.11 115.06 2kr4 h GLN 72 Ca 0.10 -0.64 -0.00 0.00 -1.45 0.00 0.00 58.65 56.65 2kr4 h GLN 72 Cb 0.47 0.13 -0.00 0.00 -0.05 0.00 0.00 27.48 28.03 2kr4 h GLN 72 CO 0.03 1.25 -0.06 0.82 -0.95 0.00 0.00 178.83 179.91 2kr4 h ILE 73 N 0.53 0.87 -0.14 2.54 2.04 -0.71 -1.43 117.51 121.21 2kr4 h ILE 73 Ca -0.05 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.74 2kr4 h ILE 73 Cb 1.39 0.87 -0.01 0.00 -0.74 0.00 0.00 36.82 38.32 2kr4 h ILE 73 CO 0.16 0.00 -0.25 0.06 0.00 0.00 0.00 178.15 178.12 2kr4 h GLN 74 N -0.17 0.24 -0.27 2.37 -0.00 -1.43 -0.21 115.11 115.64 2kr4 h GLN 74 Ca -0.01 -0.08 -0.05 0.00 -0.00 0.00 0.00 58.65 58.51 2kr4 h GLN 74 Cb 0.14 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 27.58 2kr4 h GLN 74 CO 0.02 0.48 -0.01 0.00 -0.00 0.00 0.00 178.83 179.32 2kr4 h ALA 75 N 1.53 0.37 -0.26 0.06 0.00 -1.40 -1.68 119.26 117.87 2kr4 h ALA 75 Ca 0.04 -0.23 -0.01 0.00 0.00 0.00 0.00 54.91 54.70 2kr4 h ALA 75 Cb 0.56 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 2kr4 h ALA 75 CO 0.04 0.12 0.13 2.35 0.00 0.00 0.00 179.25 181.89 2kr4 h TRP 76 N 0.27 0.38 -1.01 0.00 7.01 -0.93 -2.24 115.95 119.44 2kr4 h TRP 76 Ca 0.08 -0.02 0.04 0.00 2.11 0.00 0.00 58.89 61.09 2kr4 h TRP 76 Cb 0.44 -0.12 -0.06 0.00 -2.10 0.00 0.00 29.16 27.33 2kr4 h TRP 76 CO 0.04 0.36 0.66 0.52 -2.79 0.00 0.00 178.44 177.23 2kr4 h MET 77 N 0.29 1.25 -0.88 2.65 2.86 -1.05 -1.14 114.93 118.91 2kr4 h MET 77 Ca 0.09 -0.07 -0.01 0.00 -2.06 0.00 0.00 59.70 57.65 2kr4 h MET 77 Cb 0.12 -0.28 -0.04 0.00 0.06 0.00 0.00 31.60 31.46 2kr4 h MET 77 CO -0.01 0.82 0.51 -0.09 1.06 0.00 0.00 176.91 179.20 2kr4 h ARG 78 N 1.28 1.21 -0.52 1.72 2.43 -1.10 -0.65 114.38 118.75 2kr4 h ARG 78 Ca 0.40 -0.12 -0.10 0.00 -0.81 0.00 0.00 59.98 59.35 2kr4 h ARG 78 Cb -0.01 -0.25 -0.02 0.00 -0.42 0.00 0.00 29.97 29.28 2kr4 h ARG 78 CO -0.12 0.86 -0.08 0.93 -1.51 0.00 0.00 179.97 180.05 2kr4 h GLU 79 N 1.22 0.96 0.00 0.20 5.08 -0.77 -3.14 114.58 118.14 2kr4 h GLU 79 Ca 0.31 -0.35 -0.06 0.00 -1.00 0.00 0.00 59.36 58.27 2kr4 h GLU 79 Cb -0.02 -0.07 -0.01 0.00 0.50 0.00 0.00 28.75 29.16 2kr4 h GLU 79 CO -0.06 1.01 -0.29 0.87 -1.00 0.00 0.00 179.01 179.55 2kr4 h LYS 80 N 0.83 0.00 0.00 2.33 1.79 -0.74 -2.43 116.57 118.35 2kr4 h LYS 80 Ca 0.14 0.00 -0.02 0.00 -2.18 0.00 0.00 60.65 58.59 2kr4 h LYS 80 Cb 0.63 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 31.28 2kr4 h LYS 80 CO 0.04 0.29 -0.09 1.96 -1.08 0.00 0.00 179.45 180.57 2kr4 h GLN 81 N 0.00 0.00 0.00 3.15 4.20 -1.08 -1.97 115.11 119.41 2kr4 h GLN 81 Ca -0.00 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.71 2kr4 h GLN 81 Cb 0.53 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.31 2kr4 h GLN 81 CO 0.04 0.09 0.00 0.43 -0.67 0.00 0.00 178.83 178.72 2kr4 n SER 82 N -3.91 0.00 -0.01 1.46 7.64 -0.91 -3.07 113.62 114.82 2kr4 n SER 82 Ca -0.02 0.48 0.14 0.00 1.01 0.00 0.00 58.87 60.48 2kr4 n SER 82 Cb 0.18 -0.49 0.67 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 -1.49 0.08 -4.47 6.43 7.64 -0.74 -4.90 113.62 116.17 2kr4 n SER 83 Ca 0.05 0.03 -0.26 0.00 1.01 0.00 0.00 58.87 59.71 2kr4 n SER 83 Cb 0.23 -0.31 -0.11 0.00 -1.01 0.00 0.00 64.21 63.01 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2kr4 s ASP 84 N -2.73 3.66 0.00 6.43 2.15 -1.17 -5.17 116.67 119.84 2kr4 s ASP 84 Ca 0.23 -0.87 0.00 0.00 0.43 0.00 0.00 52.55 52.33 2kr4 s ASP 84 Cb 0.20 -0.37 0.00 0.00 -0.30 0.00 0.00 42.92 42.45 2kr4 s ASP 84 CO 0.50 0.08 0.00 1.57 -0.17 0.00 0.00 175.17 177.15