#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 0.81 0.18 -1.23 0.00 -1.26 -4.99 105.19 98.70 2kr4 n GLY 2 Ca 0.00 0.00 0.12 0.00 0.00 0.00 0.00 46.02 46.14 2kr4 n GLY 2 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 2kr4 h SER 3 N 0.00 0.00 -2.59 1.61 4.64 -2.15 -3.46 113.55 111.60 2kr4 h SER 3 Ca 0.00 -0.00 -0.60 0.00 -0.47 0.00 0.00 61.79 60.72 2kr4 h SER 3 Cb 0.00 0.00 -0.12 0.00 -0.31 0.00 0.00 62.40 61.97 2kr4 h SER 3 CO 0.00 0.00 -0.70 0.00 -0.87 0.00 0.00 176.83 175.26 2kr4 s ALA 4 N -3.18 3.00 0.06 5.18 0.00 -1.26 -5.16 121.76 120.40 2kr4 s ALA 4 Ca 0.08 -1.60 -0.04 0.00 0.00 0.00 0.00 51.96 50.41 2kr4 s ALA 4 Cb 0.08 -0.68 -0.02 0.00 0.00 0.00 0.00 23.12 22.49 2kr4 s ALA 4 CO 0.65 0.36 0.05 -1.21 0.00 0.00 0.00 175.76 175.61 2kr4 s GLU 5 N -3.24 0.66 0.39 0.00 2.02 -1.26 -5.16 118.70 112.11 2kr4 s GLU 5 Ca 0.28 -1.04 -0.25 0.00 0.02 0.00 0.00 54.97 53.98 2kr4 s GLU 5 Cb -0.07 0.25 -0.09 0.00 0.10 0.00 0.00 34.13 34.32 2kr4 s GLU 5 CO 0.17 -0.16 1.08 0.42 0.02 0.00 0.00 175.26 176.79 2kr4 s ILE 6 N -3.59 3.57 -0.44 -1.63 1.09 -1.26 -5.00 121.20 113.94 2kr4 s ILE 6 Ca 0.04 1.24 -0.28 0.00 -1.10 0.00 0.00 60.65 60.55 2kr4 s ILE 6 Cb 0.05 -3.66 0.00 0.00 -1.06 0.00 0.00 42.46 37.79 2kr4 s ILE 6 CO -0.09 0.05 1.55 -1.81 -0.10 0.00 0.00 174.94 174.54 2kr4 s ASP 7 N -1.43 6.08 -0.33 3.58 1.01 -1.26 -4.90 116.67 119.43 2kr4 s ASP 7 Ca 0.57 0.78 0.09 0.00 0.71 0.00 0.00 52.55 54.70 2kr4 s ASP 7 Cb -0.25 -2.54 0.74 0.00 1.01 0.00 0.00 42.92 41.88 2kr4 s ASP 7 CO 0.31 -1.65 1.80 -1.22 0.21 0.00 0.00 175.17 174.62 2kr4 n TYR 8 N 9.72 2.48 0.27 4.23 4.01 -1.26 -4.66 117.16 131.94 2kr4 n TYR 8 Ca 0.18 -1.21 0.18 0.00 -0.16 0.00 0.00 57.90 56.88 2kr4 n TYR 8 Cb 0.48 -0.70 0.93 0.00 -0.31 0.00 0.00 39.34 39.75 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 2.58 0.00 -0.14 7.72 0.02 -1.98 -1.27 113.55 120.48 2kr4 h SER 9 Ca 0.28 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.23 2kr4 h SER 9 Cb 2.36 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.90 2kr4 h SER 9 CO 0.76 0.00 0.00 -0.90 -1.14 0.00 0.00 176.83 175.55 2kr4 n ASP 10 N -2.72 2.39 -4.69 3.07 5.75 -1.26 -5.01 116.55 114.08 2kr4 n ASP 10 Ca -0.02 -1.80 -0.38 0.00 -0.01 0.00 0.00 54.79 52.58 2kr4 n ASP 10 Cb 0.06 -0.08 0.05 0.00 -1.03 0.00 0.00 41.12 40.12 2kr4 n ASP 10 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 2kr4 n ALA 11 N 0.83 0.96 -1.51 2.12 0.00 -0.48 -5.00 120.51 117.43 2kr4 n ALA 11 Ca 0.17 0.06 -0.33 0.00 0.00 0.00 0.00 53.44 53.35 2kr4 n ALA 11 Cb 0.47 -2.26 0.05 0.00 0.00 0.00 0.00 19.45 17.71 2kr4 n ALA 11 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2kr4 s PRO 12 N -2.91 2.83 0.53 0.00 0.04 -1.26 -4.95 135.00 129.27 2kr4 s PRO 12 Ca 0.75 1.31 0.24 0.00 0.04 0.00 0.00 61.00 63.34 2kr4 s PRO 12 Cb -0.42 -1.96 1.45 0.00 0.04 0.00 0.00 34.50 33.61 2kr4 s PRO 12 CO 0.47 -1.21 2.12 0.22 0.04 0.00 0.00 177.00 178.63 2kr4 h ASP 13 N -0.08 0.00 0.72 6.66 3.58 -1.94 -2.07 116.42 123.30 2kr4 h ASP 13 Ca -0.46 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.99 2kr4 h ASP 13 Cb 1.24 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.29 2kr4 h ASP 13 CO 0.54 0.08 0.00 1.05 -2.88 0.00 0.00 179.24 178.04 2kr4 h GLU 14 N 0.00 0.00 -0.02 0.28 4.11 -2.03 -2.55 114.58 114.36 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 0.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.44 2kr4 h GLU 14 CO 0.01 0.00 -0.13 1.19 0.07 0.00 0.00 179.01 180.15 2kr4 n PHE 15 N -2.53 0.00 -5.25 2.06 3.72 -0.78 -4.99 117.46 109.69 2kr4 n PHE 15 Ca 0.01 0.00 -0.31 0.00 -0.05 0.00 0.00 57.45 57.10 2kr4 n PHE 15 Cb 0.23 -0.01 -0.16 0.00 -0.94 0.00 0.00 39.48 38.60 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 -2.15 2.55 0.07 -1.08 0.52 -0.96 -1.61 118.95 116.29 2kr4 s ARG 16 Ca 0.27 -0.89 -0.28 0.00 -0.52 0.00 0.00 55.73 54.31 2kr4 s ARG 16 Cb 0.20 -2.15 -0.05 0.00 0.52 0.00 0.00 34.95 33.47 2kr4 s ARG 16 CO 0.39 0.36 0.87 0.34 0.02 0.00 0.00 175.30 177.28 2kr4 s ASP 17 N -0.13 7.34 0.57 0.23 -1.08 -1.18 -4.92 116.67 117.50 2kr4 s ASP 17 Ca -0.05 1.61 0.35 0.00 -0.52 0.00 0.00 52.55 53.94 2kr4 s ASP 17 Cb -0.14 -2.53 1.63 0.00 -1.46 0.00 0.00 42.92 40.43 2kr4 s ASP 17 CO 0.04 -0.05 2.09 1.55 0.52 0.00 0.00 175.17 179.32 2kr4 h PRO 18 N 5.76 0.00 0.02 4.34 0.13 -1.94 -0.31 132.00 140.00 2kr4 h PRO 18 Ca -0.43 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.64 2kr4 h PRO 18 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.34 2kr4 h PRO 18 CO 0.72 0.03 -0.25 1.25 -0.23 0.00 0.00 178.00 179.52 2kr4 h LEU 19 N 0.00 0.19 0.00 1.56 5.85 -1.99 -3.37 115.31 117.55 2kr4 h LEU 19 Ca -0.00 -0.84 -0.00 0.00 0.84 0.00 0.00 57.88 57.88 2kr4 h LEU 19 Cb 0.37 -0.06 -0.00 0.00 0.37 0.00 0.00 40.66 41.34 2kr4 h LEU 19 CO 0.00 1.01 -1.22 0.23 -0.34 0.00 0.00 178.44 178.13 2kr4 n MET 20 N -4.50 0.62 -3.53 1.25 2.81 -1.21 -5.02 117.12 107.54 2kr4 n MET 20 Ca -0.10 0.06 -0.20 0.00 -1.81 0.00 0.00 57.70 55.65 2kr4 n MET 20 Cb 0.53 -1.77 0.06 0.00 -0.71 0.00 0.00 33.22 31.33 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 -2.60 -2.83 -3.59 7.83 2.03 -0.13 -5.02 116.55 112.24 2kr4 n ASP 21 Ca -0.01 -0.75 -0.11 0.00 0.52 0.00 0.00 54.79 54.44 2kr4 n ASP 21 Cb 0.56 -4.55 -0.03 0.00 -0.72 0.00 0.00 41.12 36.38 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 -3.50 0.03 -0.01 5.18 -1.32 -1.26 -5.00 115.64 109.76 2kr4 s THR 22 Ca 0.13 -0.43 -0.30 0.00 -1.21 0.00 0.00 61.69 59.88 2kr4 s THR 22 Cb -0.03 -1.24 -0.07 0.00 -1.51 0.00 0.00 72.50 69.66 2kr4 s THR 22 CO 0.78 -0.14 1.76 -0.22 -2.21 0.00 0.00 174.62 174.59 2kr4 s LEU 23 N -2.81 4.36 0.19 9.08 0.20 -1.26 -3.11 118.68 125.34 2kr4 s LEU 23 Ca 0.04 2.41 -0.03 0.00 0.69 0.00 0.00 54.13 57.24 2kr4 s LEU 23 Cb -0.00 -3.54 0.12 0.00 -0.43 0.00 0.00 46.19 42.34 2kr4 s LEU 23 CO -0.09 -0.96 1.51 0.00 -0.29 0.00 0.00 176.35 176.52 2kr4 h MET 24 N 9.73 0.56 0.00 1.98 -0.00 -1.68 -3.47 114.93 122.05 2kr4 h MET 24 Ca -0.43 -0.34 0.00 0.00 -0.00 0.00 0.00 59.70 58.93 2kr4 h MET 24 Cb 1.20 0.04 0.00 0.00 -0.00 0.00 0.00 31.60 32.84 2kr4 h MET 24 CO 0.95 0.95 0.00 0.25 -0.00 0.00 0.00 176.91 179.06 2kr4 n THR 25 N -3.96 0.00 -3.92 -0.10 -2.24 -1.26 -4.72 114.28 98.07 2kr4 n THR 25 Ca -0.03 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.46 2kr4 n THR 25 Cb 0.60 0.00 -0.13 0.00 -2.10 0.00 0.00 70.33 68.69 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 0.00 4.49 0.19 3.42 1.01 -1.26 -4.87 116.67 119.65 2kr4 s ASP 26 Ca 0.00 -3.34 -0.30 0.00 0.71 0.00 0.00 52.55 49.62 2kr4 s ASP 26 Cb 0.00 -1.62 -0.08 0.00 1.01 0.00 0.00 42.92 42.22 2kr4 s ASP 26 CO 0.00 -0.17 1.25 -2.16 0.21 0.00 0.00 175.17 174.29 2kr4 s PRO 27 N -0.73 4.44 -0.05 8.23 0.04 -1.26 -2.17 135.00 143.50 2kr4 s PRO 27 Ca 0.20 1.96 0.02 0.00 0.04 0.00 0.00 61.00 63.23 2kr4 s PRO 27 Cb -0.18 -3.22 0.01 0.00 0.04 0.00 0.00 34.50 31.16 2kr4 s PRO 27 CO -0.06 -0.16 -0.11 0.08 0.04 0.00 0.00 177.00 176.78 2kr4 s VAL 28 N -0.01 1.01 0.06 -0.36 1.01 0.54 -0.98 120.40 121.69 2kr4 s VAL 28 Ca 0.54 -0.44 -0.18 0.00 0.00 0.00 0.00 61.98 61.90 2kr4 s VAL 28 Cb -0.34 -0.92 -0.07 0.00 0.00 0.00 0.00 36.38 35.05 2kr4 s VAL 28 CO 0.38 0.32 0.54 -0.60 0.00 0.00 0.00 175.10 175.74 2kr4 s ARG 29 N 0.49 4.15 0.28 2.72 3.52 0.56 -0.98 118.95 129.69 2kr4 s ARG 29 Ca -0.10 0.68 0.04 0.00 -0.13 0.00 0.00 55.73 56.21 2kr4 s ARG 29 Cb -0.13 -3.22 -0.03 0.00 -1.56 0.00 0.00 34.95 30.00 2kr4 s ARG 29 CO 0.02 0.64 0.43 -0.51 -0.81 0.00 0.00 175.30 175.08 2kr4 s LEU 30 N -1.14 4.20 0.58 -0.88 1.43 0.22 -3.02 118.68 120.08 2kr4 s LEU 30 Ca 0.28 0.19 0.35 0.00 -1.03 0.00 0.00 54.13 53.92 2kr4 s LEU 30 Cb -0.19 -3.01 1.79 0.00 0.03 0.00 0.00 46.19 44.82 2kr4 s LEU 30 CO 0.18 -0.16 2.16 1.55 0.23 0.00 0.00 176.35 180.31 2kr4 h PRO 31 N 1.01 0.00 0.00 1.29 0.13 -1.88 -1.19 132.00 131.37 2kr4 h PRO 31 Ca -0.51 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.62 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 0.61 0.04 0.00 -1.13 -0.23 0.00 0.00 178.00 177.29 2kr4 n SER 32 N -3.31 0.19 0.00 1.44 3.41 -1.26 -4.91 113.62 109.18 2kr4 n SER 32 Ca -0.02 0.54 0.00 0.00 -0.26 0.00 0.00 58.87 59.13 2kr4 n SER 32 Cb 0.19 -0.58 0.00 0.00 -0.26 0.00 0.00 64.21 63.56 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 0.23 0.91 3.77 5.00 0.00 -0.45 -5.08 105.19 109.58 2kr4 n GLY 33 Ca 0.04 0.00 -0.37 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 -2.82 3.11 -0.00 2.61 2.01 -1.26 -4.80 115.64 114.49 2kr4 s THR 34 Ca 0.00 0.85 0.04 0.00 0.31 0.00 0.00 61.69 62.90 2kr4 s THR 34 Cb 0.00 -3.44 -0.03 0.00 0.01 0.00 0.00 72.50 69.03 2kr4 s THR 34 CO 0.00 0.01 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.14 2kr4 s VAL 35 N -1.51 3.29 0.13 3.82 1.01 -1.26 -0.61 120.40 125.26 2kr4 s VAL 35 Ca 0.62 -0.85 -0.08 0.00 0.00 0.00 0.00 61.98 61.66 2kr4 s VAL 35 Cb -0.29 -2.38 -0.01 0.00 0.00 0.00 0.00 36.38 33.70 2kr4 s VAL 35 CO 0.36 0.44 0.23 -0.32 0.00 0.00 0.00 175.10 175.80 2kr4 s MET 36 N -1.23 0.99 0.21 2.72 0.00 -0.16 -4.96 119.30 116.88 2kr4 s MET 36 Ca 0.15 -1.08 -0.30 0.00 0.00 0.00 0.00 55.69 54.46 2kr4 s MET 36 Cb -0.11 0.35 -0.09 0.00 0.00 0.00 0.00 34.83 34.99 2kr4 s MET 36 CO 0.05 -0.34 1.23 0.34 0.00 0.00 0.00 175.02 176.30 2kr4 s ASP 37 N -2.92 7.02 0.15 1.11 2.15 -1.26 -0.34 116.67 122.59 2kr4 s ASP 37 Ca 0.12 2.32 -0.20 0.00 0.43 0.00 0.00 52.55 55.22 2kr4 s ASP 37 Cb 0.04 -2.61 0.04 0.00 -0.30 0.00 0.00 42.92 40.09 2kr4 s ASP 37 CO -0.05 -0.41 1.66 -0.09 -0.17 0.00 0.00 175.17 176.11 2kr4 h ARG 38 N 4.98 -0.10 -0.34 4.34 2.43 -1.76 -2.41 114.38 121.52 2kr4 h ARG 38 Ca -0.45 0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 58.59 2kr4 h ARG 38 Cb 1.21 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 2kr4 h ARG 38 CO 0.74 -0.07 -0.32 0.77 -1.51 0.00 0.00 179.97 179.58 2kr4 h SER 39 N -0.11 0.78 -0.10 -3.80 0.02 -1.94 -2.28 113.55 106.13 2kr4 h SER 39 Ca 0.15 -0.32 -0.02 0.00 -0.84 0.00 0.00 61.79 60.76 2kr4 h SER 39 Cb 0.33 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.65 2kr4 h SER 39 CO -0.35 1.04 -0.01 0.40 -1.14 0.00 0.00 176.83 176.76 2kr4 h ILE 40 N 0.63 1.28 -0.32 3.27 2.04 -1.95 -1.19 117.51 121.26 2kr4 h ILE 40 Ca 0.07 -0.89 -0.03 0.00 1.00 0.00 0.00 64.86 65.01 2kr4 h ILE 40 Cb 0.85 1.67 -0.01 0.00 -0.74 0.00 0.00 36.82 38.58 2kr4 h ILE 40 CO 0.07 0.25 0.09 -0.29 0.00 0.00 0.00 178.15 178.28 2kr4 h ILE 41 N -0.11 1.21 -0.24 -0.67 6.09 -1.43 -1.53 117.51 120.83 2kr4 h ILE 41 Ca 0.03 -0.69 -0.09 0.00 -1.37 0.00 0.00 64.86 62.73 2kr4 h ILE 41 Cb 0.40 1.05 -0.01 0.00 0.47 0.00 0.00 36.82 38.73 2kr4 h ILE 41 CO 0.01 0.23 -0.25 0.17 -3.07 0.00 0.00 178.15 175.24 2kr4 h LEU 42 N 0.37 0.47 -0.69 2.19 8.10 -1.45 -1.28 115.31 123.02 2kr4 h LEU 42 Ca 0.10 -0.16 -0.11 0.00 0.11 0.00 0.00 57.88 57.83 2kr4 h LEU 42 Cb 0.27 -0.13 -0.02 0.00 -0.44 0.00 0.00 40.66 40.34 2kr4 h LEU 42 CO -0.00 0.71 -0.13 -0.09 -4.11 0.00 0.00 178.44 174.83 2kr4 h ARG 43 N 0.41 0.88 -0.19 0.17 9.65 -1.08 -0.46 114.38 123.76 2kr4 h ARG 43 Ca 0.06 -0.32 -0.04 0.00 -1.10 0.00 0.00 59.98 58.59 2kr4 h ARG 43 Cb 0.66 -0.06 -0.01 0.00 -1.39 0.00 0.00 29.97 29.17 2kr4 h ARG 43 CO 0.05 0.96 -0.03 1.25 2.80 0.00 0.00 179.97 184.99 2kr4 h HIS 44 N 0.79 0.40 -0.79 2.20 2.76 -1.00 -3.02 115.15 116.48 2kr4 h HIS 44 Ca 0.12 -0.08 0.06 0.00 -2.20 0.00 0.00 60.37 58.28 2kr4 h HIS 44 Cb 0.65 -0.10 -0.05 0.00 1.55 0.00 0.00 27.41 29.46 2kr4 h HIS 44 CO 0.04 0.59 0.52 -0.07 -1.30 0.00 0.00 177.93 177.71 2kr4 h LEU 45 N 0.09 0.77 -1.40 0.26 4.07 -1.12 -0.04 115.31 117.94 2kr4 h LEU 45 Ca 0.05 0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.99 2kr4 h LEU 45 Cb 0.46 -0.16 -0.02 0.00 1.08 0.00 0.00 40.66 42.02 2kr4 h LEU 45 CO 0.02 0.50 0.09 0.25 -1.08 0.00 0.00 178.44 178.21 2kr4 h LEU 46 N 0.87 0.45 0.14 1.67 5.85 -1.05 -3.01 115.31 120.23 2kr4 h LEU 46 Ca 0.34 -0.06 -0.20 0.00 0.84 0.00 0.00 57.88 58.81 2kr4 h LEU 46 Cb 0.22 -0.12 0.02 0.00 0.37 0.00 0.00 40.66 41.16 2kr4 h LEU 46 CO -0.12 0.45 -0.85 0.78 -0.34 0.00 0.00 178.44 178.36 2kr4 h ASN 47 N 0.49 0.51 -3.52 1.25 2.35 -1.17 -3.49 115.58 112.00 2kr4 h ASN 47 Ca 0.12 -0.94 0.09 0.00 -0.55 0.00 0.00 56.30 55.02 2kr4 h ASN 47 Cb 0.18 -0.16 -0.25 0.00 0.05 0.00 0.00 38.32 38.13 2kr4 h ASN 47 CO -0.00 1.41 0.56 -0.94 -1.65 0.00 0.00 177.43 176.81 2kr4 s SER 48 N -7.01 -0.35 -1.23 5.81 1.04 -0.12 -5.09 113.70 106.74 2kr4 s SER 48 Ca -0.13 0.54 -0.19 0.00 0.48 0.00 0.00 55.95 56.65 2kr4 s SER 48 Cb 0.01 0.50 -0.01 0.00 0.10 0.00 0.00 66.02 66.62 2kr4 s SER 48 CO 0.84 -0.22 1.93 -0.81 0.98 0.00 0.00 173.24 175.97 2kr4 n PRO 49 N 1.38 2.49 -3.91 4.02 -0.04 -1.24 -3.58 135.00 134.13 2kr4 n PRO 49 Ca -0.11 -2.70 -0.09 0.00 -0.04 0.00 0.00 63.50 60.56 2kr4 n PRO 49 Cb 0.57 -3.40 -0.08 0.00 -0.04 0.00 0.00 33.50 30.54 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 5.57 0.15 0.21 0.52 -4.23 -1.19 -1.67 115.64 115.00 2kr4 s THR 50 Ca 0.56 -1.25 -0.30 0.00 -1.18 0.00 0.00 61.69 59.52 2kr4 s THR 50 Cb 0.07 -1.25 -0.09 0.00 1.34 0.00 0.00 72.50 72.57 2kr4 s THR 50 CO 0.06 -0.69 1.36 -0.62 -0.54 0.00 0.00 174.62 174.19 2kr4 s ASP 51 N -2.65 6.81 0.56 3.99 -1.08 -0.23 -4.45 116.67 119.61 2kr4 s ASP 51 Ca 0.02 2.48 0.33 0.00 -0.52 0.00 0.00 52.55 54.87 2kr4 s ASP 51 Cb 0.04 -2.61 1.60 0.00 -1.46 0.00 0.00 42.92 40.49 2kr4 s ASP 51 CO -0.09 -0.59 2.09 1.55 0.52 0.00 0.00 175.17 178.65 2kr4 h PRO 52 N 5.37 0.00 0.00 4.34 0.13 -1.93 -1.43 132.00 138.48 2kr4 h PRO 52 Ca -0.45 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.50 2kr4 h PRO 52 Cb 1.21 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 2kr4 h PRO 52 CO 0.78 0.07 -1.70 1.19 -0.23 0.00 0.00 178.00 178.11 2kr4 n PHE 53 N -3.33 0.00 -0.07 1.56 3.72 -1.26 -4.77 117.46 113.31 2kr4 n PHE 53 Ca -0.01 0.00 -0.05 0.00 -0.05 0.00 0.00 57.45 57.34 2kr4 n PHE 53 Cb 0.24 -0.49 -0.14 0.00 -0.94 0.00 0.00 39.48 38.14 2kr4 n PHE 53 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 176.76 176.80 2kr4 n ASN 54 N -2.48 0.75 -0.26 4.37 3.02 -1.23 -5.02 115.26 114.41 2kr4 n ASN 54 Ca -0.18 0.00 -0.03 0.00 -0.03 0.00 0.00 54.58 54.34 2kr4 n ASN 54 Cb 0.81 1.13 -0.01 0.00 -0.61 0.00 0.00 39.78 41.09 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 -2.62 0.00 0.00 177.26 175.18 2kr4 n ARG 55 N -2.53 -1.13 -1.63 3.52 5.12 -0.54 -4.97 116.66 114.49 2kr4 n ARG 55 Ca -0.23 0.48 -0.32 0.00 -1.93 0.00 0.00 57.85 55.85 2kr4 n ARG 55 Cb 0.93 -4.42 0.05 0.00 -1.16 0.00 0.00 32.46 27.86 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 -1.71 2.81 0.26 5.56 -2.07 -1.26 -4.69 119.66 118.55 2kr4 s GLN 56 Ca 0.00 1.16 -0.30 0.00 -1.82 0.00 0.00 55.36 54.40 2kr4 s GLN 56 Cb 0.00 -1.97 -0.11 0.00 -1.09 0.00 0.00 33.01 29.85 2kr4 s GLN 56 CO 0.00 -1.22 1.51 1.41 -1.32 0.00 0.00 175.29 175.68 2kr4 s MET 57 N -4.58 4.20 -0.23 9.60 -2.45 -1.26 -1.06 119.30 123.51 2kr4 s MET 57 Ca 0.62 2.43 -0.08 0.00 -1.25 0.00 0.00 55.69 57.41 2kr4 s MET 57 Cb -0.17 -3.07 0.10 0.00 1.25 0.00 0.00 34.83 32.94 2kr4 s MET 57 CO 0.48 -0.52 0.50 -1.17 1.05 0.00 0.00 175.02 175.36 2kr4 s LEU 58 N -0.36 -0.80 0.29 4.11 1.98 -0.67 -4.76 118.68 118.46 2kr4 s LEU 58 Ca 0.62 1.19 0.09 0.00 -2.89 0.00 0.00 54.13 53.14 2kr4 s LEU 58 Cb -0.45 1.67 -0.04 0.00 0.66 0.00 0.00 46.19 48.03 2kr4 s LEU 58 CO 0.45 -0.23 0.01 0.42 -1.89 0.00 0.00 176.35 175.10 2kr4 s THR 59 N 2.67 3.22 0.62 3.68 -4.23 -1.26 -3.15 115.64 117.18 2kr4 s THR 59 Ca -0.03 -1.92 0.33 0.00 -1.18 0.00 0.00 61.69 58.89 2kr4 s THR 59 Cb -0.12 -2.82 0.38 0.00 1.34 0.00 0.00 72.50 71.28 2kr4 s THR 59 CO -0.15 -0.33 2.23 1.05 -0.54 0.00 0.00 174.62 176.89 2kr4 h GLU 60 N 1.85 0.00 0.00 3.99 4.11 -1.98 -1.53 114.58 121.03 2kr4 h GLU 60 Ca -0.44 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.99 2kr4 h GLU 60 Cb 1.25 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.50 2kr4 h GLU 60 CO 0.62 0.00 0.00 0.66 0.07 0.00 0.00 179.01 180.36 2kr4 h SER 61 N 0.00 0.00 0.41 3.06 4.64 -2.04 -3.09 113.55 116.53 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 -0.34 0.23 -0.87 0.00 0.00 176.83 175.85 2kr4 n MET 62 N -2.56 0.40 -3.13 4.77 2.81 -0.57 -4.96 117.12 113.87 2kr4 n MET 62 Ca 0.02 -0.22 -0.29 0.00 -1.81 0.00 0.00 57.70 55.40 2kr4 n MET 62 Cb 0.27 -1.50 -0.03 0.00 -0.71 0.00 0.00 33.22 31.26 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 -2.75 3.96 -0.28 4.03 1.43 -1.17 -4.06 118.68 119.84 2kr4 s LEU 63 Ca 0.18 0.90 -0.16 0.00 -1.03 0.00 0.00 54.13 54.02 2kr4 s LEU 63 Cb 0.18 -3.74 0.09 0.00 0.03 0.00 0.00 46.19 42.75 2kr4 s LEU 63 CO 0.60 -0.28 0.71 -0.70 0.23 0.00 0.00 176.35 176.91 2kr4 s GLU 64 N -3.67 0.67 0.40 1.70 2.12 -1.17 -4.99 118.70 113.76 2kr4 s GLU 64 Ca 0.47 1.19 -0.25 0.00 0.36 0.00 0.00 54.97 56.75 2kr4 s GLU 64 Cb -0.11 0.20 -0.09 0.00 0.26 0.00 0.00 34.13 34.40 2kr4 s GLU 64 CO 0.30 -0.15 1.12 -1.25 -0.54 0.00 0.00 175.26 174.74 2kr4 s PRO 65 N 1.72 4.09 -0.37 4.30 0.04 -1.26 -0.33 135.00 143.19 2kr4 s PRO 65 Ca -0.10 1.69 -0.16 0.00 0.04 0.00 0.00 61.00 62.48 2kr4 s PRO 65 Cb -0.05 -2.61 0.00 0.00 0.04 0.00 0.00 34.50 31.88 2kr4 s PRO 65 CO -0.19 -0.25 0.38 0.08 0.04 0.00 0.00 177.00 177.05 2kr4 s VAL 66 N -1.52 5.15 0.07 -0.36 1.01 -0.15 -4.85 120.40 119.75 2kr4 s VAL 66 Ca 0.58 -0.15 -0.03 0.00 0.00 0.00 0.00 61.98 62.37 2kr4 s VAL 66 Cb -0.27 -3.90 -0.28 0.00 0.00 0.00 0.00 36.38 31.93 2kr4 s VAL 66 CO 0.34 -0.22 1.11 1.55 0.00 0.00 0.00 175.10 177.87 2kr4 h PRO 67 N 8.57 0.25 0.00 2.72 0.13 -1.96 -2.93 132.00 138.78 2kr4 h PRO 67 Ca -0.28 -0.42 -0.02 0.00 -0.87 0.00 0.00 66.00 64.40 2kr4 h PRO 67 Cb 1.13 0.16 -0.00 0.00 0.13 0.00 0.00 31.00 32.41 2kr4 h PRO 67 CO 0.73 1.18 -0.10 1.05 -0.23 0.00 0.00 178.00 180.63 2kr4 h GLU 68 N 0.07 0.00 0.10 0.86 4.11 -1.99 -0.08 114.58 117.65 2kr4 h GLU 68 Ca -0.14 0.00 -0.34 0.00 0.07 0.00 0.00 59.36 58.95 2kr4 h GLU 68 Cb 1.96 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.19 2kr4 h GLU 68 CO 0.19 0.10 -1.88 1.28 0.07 0.00 0.00 179.01 178.78 2kr4 n LEU 69 N -3.43 2.50 -0.04 3.06 4.77 -1.25 -3.88 117.00 118.73 2kr4 n LEU 69 Ca -0.01 0.24 -0.02 0.00 -0.03 0.00 0.00 56.01 56.20 2kr4 n LEU 69 Cb 0.26 -1.09 0.25 0.00 -2.33 0.00 0.00 43.42 40.51 2kr4 n LEU 69 CO 0.29 0.75 0.91 0.50 -1.33 0.00 0.00 177.39 178.51 2kr4 h LYS 70 N -0.14 0.62 -0.33 3.23 3.64 -1.30 0.10 116.57 122.39 2kr4 h LYS 70 Ca -0.42 -0.14 -0.06 0.00 -1.27 0.00 0.00 60.65 58.76 2kr4 h LYS 70 Cb 1.90 -0.08 -0.02 0.00 -0.41 0.00 0.00 32.23 33.62 2kr4 h LYS 70 CO 0.03 0.64 -0.06 1.49 -2.27 0.00 0.00 179.45 179.28 2kr4 h GLU 71 N 0.59 0.54 -0.13 1.90 4.81 -1.22 -0.98 114.58 120.08 2kr4 h GLU 71 Ca 0.12 -0.14 -0.21 0.00 -0.13 0.00 0.00 59.36 59.01 2kr4 h GLU 71 Cb 0.37 -0.07 0.01 0.00 0.63 0.00 0.00 28.75 29.70 2kr4 h GLU 71 CO 0.01 0.61 -0.74 1.96 -0.73 0.00 0.00 179.01 180.12 2kr4 h GLN 72 N 0.51 0.74 -0.11 1.92 4.20 -1.51 -3.02 115.11 117.83 2kr4 h GLN 72 Ca 0.10 -0.61 -0.00 0.00 0.06 0.00 0.00 58.65 58.20 2kr4 h GLN 72 Cb 0.42 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.33 2kr4 h GLN 72 CO 0.02 1.22 0.07 0.82 -0.67 0.00 0.00 178.83 180.29 2kr4 h ILE 73 N 0.44 1.07 -0.13 2.54 2.04 -0.77 -2.22 117.51 120.48 2kr4 h ILE 73 Ca -0.05 -0.18 -0.08 0.00 1.00 0.00 0.00 64.86 65.55 2kr4 h ILE 73 Cb 1.38 0.99 -0.01 0.00 -0.74 0.00 0.00 36.82 38.43 2kr4 h ILE 73 CO 0.15 0.06 -0.26 0.06 0.00 0.00 0.00 178.15 178.17 2kr4 h GLN 74 N 0.11 0.24 -0.54 2.37 -0.00 -1.29 -0.32 115.11 115.68 2kr4 h GLN 74 Ca 0.04 -0.08 -0.09 0.00 -0.00 0.00 0.00 58.65 58.53 2kr4 h GLN 74 Cb 0.04 -0.02 -0.02 0.00 -0.00 0.00 0.00 27.48 27.48 2kr4 h GLN 74 CO -0.01 0.48 0.01 0.00 -0.00 0.00 0.00 178.83 179.31 2kr4 h ALA 75 N 1.52 0.73 -0.32 0.06 0.00 -1.41 -1.57 119.26 118.27 2kr4 h ALA 75 Ca 0.03 -0.29 -0.07 0.00 0.00 0.00 0.00 54.91 54.58 2kr4 h ALA 75 Cb 0.57 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 2kr4 h ALA 75 CO 0.04 0.55 -0.08 2.35 0.00 0.00 0.00 179.25 182.11 2kr4 h TRP 76 N 0.83 0.70 -0.66 0.00 7.01 -1.01 -3.01 115.95 119.81 2kr4 h TRP 76 Ca 0.15 -0.15 0.06 0.00 2.11 0.00 0.00 58.89 61.06 2kr4 h TRP 76 Cb 0.53 -0.17 -0.04 0.00 -2.10 0.00 0.00 29.16 27.38 2kr4 h TRP 76 CO 0.04 0.79 0.44 0.52 -2.79 0.00 0.00 178.44 177.44 2kr4 h MET 77 N 0.40 0.67 -0.48 2.65 2.86 -1.04 -2.00 114.93 117.98 2kr4 h MET 77 Ca 0.08 -0.04 0.01 0.00 -2.06 0.00 0.00 59.70 57.69 2kr4 h MET 77 Cb 0.57 -0.15 -0.03 0.00 0.06 0.00 0.00 31.60 32.05 2kr4 h MET 77 CO 0.03 0.44 0.32 -0.09 1.06 0.00 0.00 176.91 178.67 2kr4 h ARG 78 N 0.69 0.62 -0.38 1.72 2.43 -1.15 0.30 114.38 118.60 2kr4 h ARG 78 Ca 0.28 -0.04 -0.11 0.00 -0.81 0.00 0.00 59.98 59.31 2kr4 h ARG 78 Cb 0.24 -0.14 -0.02 0.00 -0.42 0.00 0.00 29.97 29.63 2kr4 h ARG 78 CO -0.09 0.41 -0.20 0.93 -1.51 0.00 0.00 179.97 179.51 2kr4 h GLU 79 N 0.64 0.74 -0.18 0.20 5.08 -1.35 0.67 114.58 120.39 2kr4 h GLU 79 Ca 0.18 -0.28 -0.11 0.00 -1.00 0.00 0.00 59.36 58.15 2kr4 h GLU 79 Cb -0.06 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.14 2kr4 h GLU 79 CO -0.05 0.88 -0.35 0.87 -1.00 0.00 0.00 179.01 179.36 2kr4 h LYS 80 N 0.65 0.37 0.15 2.33 1.79 -1.10 -3.27 116.57 117.48 2kr4 h LYS 80 Ca 0.10 -0.16 -0.01 0.00 -2.18 0.00 0.00 60.65 58.40 2kr4 h LYS 80 Cb 0.69 -0.01 0.00 0.00 -1.58 0.00 0.00 32.23 31.33 2kr4 h LYS 80 CO 0.05 0.68 -0.07 0.37 -1.08 0.00 0.00 179.45 179.40 2kr4 h GLN 81 N 0.32 -0.19 0.00 3.15 4.15 -0.81 -3.47 115.11 118.25 2kr4 h GLN 81 Ca 0.04 0.01 0.00 0.00 0.77 0.00 0.00 58.65 59.47 2kr4 h GLN 81 Cb 0.77 0.04 0.00 0.00 0.21 0.00 0.00 27.48 28.51 2kr4 h GLN 81 CO 0.06 0.26 0.00 -1.13 -1.93 0.00 0.00 178.83 176.09 2kr4 n SER 82 N -4.93 0.00 0.00 -0.69 3.41 -0.60 -5.02 113.62 105.80 2kr4 n SER 82 Ca -0.08 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.53 2kr4 n SER 82 Cb 0.27 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.22 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 -0.17 -0.92 -4.71 4.04 7.64 0.13 -4.96 113.62 114.66 2kr4 n SER 83 Ca 0.00 0.00 -0.42 0.00 1.01 0.00 0.00 58.87 59.46 2kr4 n SER 83 Cb 0.00 -1.57 -0.03 0.00 -1.01 0.00 0.00 64.21 61.60 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 -2.35 6.61 0.00 6.43 2.15 -1.26 -4.93 116.67 123.31 2kr4 s ASP 84 Ca 0.00 2.56 0.28 0.00 0.43 0.00 0.00 52.55 55.82 2kr4 s ASP 84 Cb 0.00 -2.59 1.02 0.00 -0.30 0.00 0.00 42.92 41.05 2kr4 s ASP 84 CO 0.00 -0.83 1.73 1.41 -0.17 0.00 0.00 175.17 177.31