#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr4 h GLY 2 N 0.00 0.00 0.00 -1.23 0.00 -2.12 -3.49 103.07 96.22 2kr4 h GLY 2 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 2kr4 h GLY 2 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 176.54 177.98 2kr4 n SER 3 N -2.71 0.00 -3.70 0.19 7.64 -1.26 -4.93 113.62 108.85 2kr4 n SER 3 Ca 0.04 0.00 -0.10 0.00 1.01 0.00 0.00 58.87 59.82 2kr4 n SER 3 Cb 0.44 -0.47 -0.04 0.00 -1.01 0.00 0.00 64.21 63.13 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 -2.96 -0.99 0.13 -0.43 0.00 -1.26 -5.19 121.76 111.06 2kr4 s ALA 4 Ca 0.00 -0.15 -0.25 0.00 0.00 0.00 0.00 51.96 51.56 2kr4 s ALA 4 Cb 0.00 0.84 0.07 0.00 0.00 0.00 0.00 23.12 24.03 2kr4 s ALA 4 CO 0.00 -0.78 0.82 -1.83 0.00 0.00 0.00 175.76 173.97 2kr4 s GLU 5 N -3.86 1.21 0.28 0.00 -1.05 -1.26 -5.17 118.70 108.85 2kr4 s GLU 5 Ca 0.08 -0.58 -0.26 0.00 -0.15 0.00 0.00 54.97 54.06 2kr4 s GLU 5 Cb -0.01 0.47 -0.09 0.00 -0.44 0.00 0.00 34.13 34.06 2kr4 s GLU 5 CO -0.05 -0.54 0.90 0.42 0.95 0.00 0.00 175.26 176.94 2kr4 s ILE 6 N -3.45 4.23 -0.90 1.83 -1.09 -1.26 -5.02 121.20 115.55 2kr4 s ILE 6 Ca 0.08 1.82 -0.24 0.00 -2.23 0.00 0.00 60.65 60.07 2kr4 s ILE 6 Cb -0.02 -4.08 0.05 0.00 -1.58 0.00 0.00 42.46 36.83 2kr4 s ILE 6 CO -0.03 0.27 1.34 -0.62 -1.23 0.00 0.00 174.94 174.66 2kr4 s ASP 7 N -1.48 6.38 0.00 3.58 2.15 -1.26 -4.91 116.67 121.13 2kr4 s ASP 7 Ca 0.46 -1.13 0.00 0.00 0.43 0.00 0.00 52.55 52.30 2kr4 s ASP 7 Cb -0.20 -2.54 0.00 0.00 -0.30 0.00 0.00 42.92 39.87 2kr4 s ASP 7 CO 0.26 -1.58 0.48 -1.22 -0.17 0.00 0.00 175.17 172.93 2kr4 n TYR 8 N 8.79 0.00 0.17 -5.34 4.01 -1.26 -4.06 117.16 119.48 2kr4 n TYR 8 Ca 0.20 0.00 0.02 0.00 -0.16 0.00 0.00 57.90 57.96 2kr4 n TYR 8 Cb 0.50 -0.09 0.11 0.00 -0.31 0.00 0.00 39.34 39.55 2kr4 n TYR 8 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 2kr4 n SER 9 N 0.02 0.00 -0.01 7.72 7.64 -1.26 -1.60 113.62 126.13 2kr4 n SER 9 Ca 0.00 0.48 0.14 0.00 1.01 0.00 0.00 58.87 60.50 2kr4 n SER 9 Cb 0.21 -0.49 0.61 0.00 -1.01 0.00 0.00 64.21 63.54 2kr4 n SER 9 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kr4 n ASP 10 N -1.49 0.09 -4.74 6.43 2.03 -1.26 -4.96 116.55 112.64 2kr4 n ASP 10 Ca 0.01 0.20 -0.36 0.00 0.52 0.00 0.00 54.79 55.16 2kr4 n ASP 10 Cb 0.06 -0.34 0.05 0.00 -0.72 0.00 0.00 41.12 40.16 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 -2.87 2.49 0.68 -1.67 0.00 -0.62 -5.02 121.76 114.74 2kr4 s ALA 11 Ca 0.18 1.10 -0.14 0.00 0.00 0.00 0.00 51.96 53.10 2kr4 s ALA 11 Cb 0.19 -3.49 0.01 0.00 0.00 0.00 0.00 23.12 19.83 2kr4 s ALA 11 CO 0.53 -1.33 1.09 -1.25 0.00 0.00 0.00 175.76 174.80 2kr4 s PRO 12 N -3.34 2.77 0.49 0.00 0.04 -1.26 -4.96 135.00 128.74 2kr4 s PRO 12 Ca 0.79 1.26 0.14 0.00 0.04 0.00 0.00 61.00 63.24 2kr4 s PRO 12 Cb -0.33 -1.96 1.16 0.00 0.04 0.00 0.00 34.50 33.42 2kr4 s PRO 12 CO 0.36 -1.26 2.11 0.22 0.04 0.00 0.00 177.00 178.47 2kr4 h ASP 13 N -0.26 0.13 0.92 6.66 3.58 -1.95 -2.07 116.42 123.44 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 1.23 -0.03 0.00 0.00 1.72 0.00 0.00 39.33 42.25 2kr4 h ASP 13 CO 0.54 0.09 0.00 1.05 -2.88 0.00 0.00 179.24 178.05 2kr4 h GLU 14 N 0.16 0.00 -0.01 0.28 4.11 -2.03 -2.51 114.58 114.58 2kr4 h GLU 14 Ca 0.06 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.49 2kr4 h GLU 14 Cb 0.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.31 2kr4 h GLU 14 CO -0.01 0.00 -0.34 1.19 0.07 0.00 0.00 179.01 179.92 2kr4 n PHE 15 N -2.44 0.00 -4.99 2.06 3.01 -0.78 -4.98 117.46 109.34 2kr4 n PHE 15 Ca 0.02 0.00 -0.32 0.00 1.01 0.00 0.00 57.45 58.16 2kr4 n PHE 15 Cb 0.28 -0.11 -0.14 0.00 -0.01 0.00 0.00 39.48 39.50 2kr4 n PHE 15 CO 0.00 0.00 0.00 1.03 1.01 0.00 0.00 176.76 178.80 2kr4 s ARG 16 N -2.56 2.65 0.24 -1.08 0.52 -0.95 -1.85 118.95 115.92 2kr4 s ARG 16 Ca 0.21 -0.76 -0.27 0.00 -0.52 0.00 0.00 55.73 54.39 2kr4 s ARG 16 Cb 0.19 -2.35 -0.09 0.00 0.52 0.00 0.00 34.95 33.22 2kr4 s ARG 16 CO 0.56 0.48 0.88 0.34 0.02 0.00 0.00 175.30 177.58 2kr4 s ASP 17 N -0.38 7.45 0.33 0.23 -1.08 -0.88 -4.88 116.67 117.47 2kr4 s ASP 17 Ca 0.04 1.79 0.03 0.00 -0.52 0.00 0.00 52.55 53.89 2kr4 s ASP 17 Cb -0.12 -2.56 0.59 0.00 -1.46 0.00 0.00 42.92 39.37 2kr4 s ASP 17 CO 0.02 0.10 1.90 -0.65 0.52 0.00 0.00 175.17 177.06 2kr4 h PRO 18 N 3.87 0.62 0.15 4.34 0.11 -1.94 -0.69 132.00 138.46 2kr4 h PRO 18 Ca -0.46 -0.11 -0.01 0.00 0.11 0.00 0.00 66.00 65.53 2kr4 h PRO 18 Cb 1.20 -0.10 0.00 0.00 0.11 0.00 0.00 31.00 32.21 2kr4 h PRO 18 CO 0.66 0.58 -0.07 1.25 -0.21 0.00 0.00 178.00 180.21 2kr4 h LEU 19 N 0.61 -0.17 0.00 2.35 5.85 -1.98 -3.35 115.31 118.61 2kr4 h LEU 19 Ca 0.14 -0.37 0.00 0.00 0.84 0.00 0.00 57.88 58.48 2kr4 h LEU 19 Cb 0.24 0.04 0.00 0.00 0.37 0.00 0.00 40.66 41.32 2kr4 h LEU 19 CO -0.00 0.38 -0.51 0.23 -0.34 0.00 0.00 178.44 178.20 2kr4 n MET 20 N -4.92 0.05 -0.97 1.25 2.81 -1.24 -4.97 117.12 109.14 2kr4 n MET 20 Ca -0.08 0.01 0.00 0.00 -1.81 0.00 0.00 57.70 55.82 2kr4 n MET 20 Cb 0.27 -1.53 0.00 0.00 -0.71 0.00 0.00 33.22 31.25 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 -1.60 -4.06 -4.04 7.83 2.03 -0.27 -4.95 116.55 111.50 2kr4 n ASP 21 Ca 0.05 0.00 -0.16 0.00 0.52 0.00 0.00 54.79 55.20 2kr4 n ASP 21 Cb 0.35 -2.04 -0.09 0.00 -0.72 0.00 0.00 41.12 38.62 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 -1.57 0.24 0.01 5.18 -1.32 -1.25 -4.82 115.64 112.10 2kr4 s THR 22 Ca 0.00 -2.00 -0.32 0.00 -1.21 0.00 0.00 61.69 58.16 2kr4 s THR 22 Cb 0.00 -2.53 -0.11 0.00 -1.51 0.00 0.00 72.50 68.35 2kr4 s THR 22 CO 0.00 0.00 1.88 -0.11 -2.21 0.00 0.00 174.62 174.18 2kr4 n LEU 23 N -0.48 3.74 0.15 9.08 0.00 -1.26 -2.07 117.00 126.17 2kr4 n LEU 23 Ca 0.02 0.96 0.00 0.00 0.00 0.00 0.00 56.01 57.00 2kr4 n LEU 23 Cb 0.65 -1.45 0.22 0.00 0.00 0.00 0.00 43.42 42.84 2kr4 n LEU 23 CO 0.34 0.04 0.55 0.00 0.00 0.00 0.00 177.39 178.33 2kr4 h MET 24 N 9.24 0.00 0.00 1.96 -0.00 -1.73 -3.47 114.93 120.92 2kr4 h MET 24 Ca -0.48 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.22 2kr4 h MET 24 Cb 1.25 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.85 2kr4 h MET 24 CO 0.94 0.55 0.00 0.25 -0.00 0.00 0.00 176.91 178.65 2kr4 n THR 25 N -3.77 0.00 -3.63 -0.10 -2.24 -1.26 -4.71 114.28 98.56 2kr4 n THR 25 Ca -0.01 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.48 2kr4 n THR 25 Cb 0.58 0.00 -0.13 0.00 -2.10 0.00 0.00 70.33 68.68 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 -0.12 3.37 0.15 3.42 1.01 -1.26 -4.90 116.67 118.34 2kr4 s ASP 26 Ca 0.00 -2.56 -0.30 0.00 0.71 0.00 0.00 52.55 50.40 2kr4 s ASP 26 Cb 0.00 -0.84 -0.07 0.00 1.01 0.00 0.00 42.92 43.02 2kr4 s ASP 26 CO 0.00 -0.27 1.03 -2.16 0.21 0.00 0.00 175.17 173.98 2kr4 s PRO 27 N 0.49 4.65 -0.07 8.23 0.04 -1.26 -1.46 135.00 145.62 2kr4 s PRO 27 Ca 0.19 1.59 0.01 0.00 0.04 0.00 0.00 61.00 62.83 2kr4 s PRO 27 Cb -0.22 -3.32 0.02 0.00 0.04 0.00 0.00 34.50 31.02 2kr4 s PRO 27 CO -0.01 0.15 -0.09 0.08 0.04 0.00 0.00 177.00 177.17 2kr4 s VAL 28 N -0.14 0.94 0.01 -0.36 1.01 0.19 -2.44 120.40 119.61 2kr4 s VAL 28 Ca 0.48 -0.32 -0.19 0.00 0.00 0.00 0.00 61.98 61.95 2kr4 s VAL 28 Cb -0.26 -0.91 -0.06 0.00 0.00 0.00 0.00 36.38 35.15 2kr4 s VAL 28 CO 0.32 0.32 0.55 -0.60 0.00 0.00 0.00 175.10 175.70 2kr4 s ARG 29 N 1.04 4.23 0.44 2.72 3.52 0.45 -1.07 118.95 130.27 2kr4 s ARG 29 Ca -0.08 0.67 0.02 0.00 -0.13 0.00 0.00 55.73 56.20 2kr4 s ARG 29 Cb -0.14 -3.30 -0.00 0.00 -1.56 0.00 0.00 34.95 29.95 2kr4 s ARG 29 CO -0.00 0.48 0.64 -0.51 -0.81 0.00 0.00 175.30 175.10 2kr4 s LEU 30 N -0.55 3.67 0.61 -0.88 1.02 -0.02 -1.85 118.68 120.69 2kr4 s LEU 30 Ca 0.29 0.14 0.37 0.00 0.02 0.00 0.00 54.13 54.95 2kr4 s LEU 30 Cb -0.18 -3.04 1.95 0.00 0.02 0.00 0.00 46.19 44.94 2kr4 s LEU 30 CO 0.17 -0.70 2.23 1.55 0.02 0.00 0.00 176.35 179.62 2kr4 h PRO 31 N 0.47 0.00 0.00 1.29 0.13 -1.88 -1.28 132.00 130.73 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 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 2kr4 h PRO 31 CO 0.56 0.03 0.00 -1.13 -0.23 0.00 0.00 178.00 177.22 2kr4 n SER 32 N -3.31 0.36 0.00 1.44 3.41 -1.26 -4.91 113.62 109.35 2kr4 n SER 32 Ca -0.02 0.58 0.00 0.00 -0.26 0.00 0.00 58.87 59.17 2kr4 n SER 32 Cb 0.15 -0.66 0.00 0.00 -0.26 0.00 0.00 64.21 63.44 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 0.22 1.17 3.79 5.00 0.00 -0.48 -5.07 105.19 109.83 2kr4 n GLY 33 Ca 0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.70 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 -2.96 3.79 -0.10 2.61 2.01 -1.26 -4.80 115.64 114.94 2kr4 s THR 34 Ca 0.00 1.23 0.02 0.00 0.31 0.00 0.00 61.69 63.25 2kr4 s THR 34 Cb 0.00 -3.57 -0.01 0.00 0.01 0.00 0.00 72.50 68.93 2kr4 s THR 34 CO 0.00 -0.13 -0.17 -0.69 -0.69 0.00 0.00 174.62 172.94 2kr4 s VAL 35 N -1.84 2.72 0.29 3.82 1.01 -1.26 -0.84 120.40 124.30 2kr4 s VAL 35 Ca 0.63 -0.80 0.06 0.00 0.00 0.00 0.00 61.98 61.86 2kr4 s VAL 35 Cb -0.19 -2.09 -0.06 0.00 0.00 0.00 0.00 36.38 34.04 2kr4 s VAL 35 CO 0.23 0.55 -0.03 -0.04 0.00 0.00 0.00 175.10 175.81 2kr4 s MET 36 N 0.06 1.56 0.16 2.72 1.00 -0.23 -4.94 119.30 119.63 2kr4 s MET 36 Ca -0.07 -1.81 -0.31 0.00 0.00 0.00 0.00 55.69 53.50 2kr4 s MET 36 Cb -0.15 -1.07 -0.10 0.00 0.00 0.00 0.00 34.83 33.51 2kr4 s MET 36 CO 0.05 -0.02 1.55 0.34 0.00 0.00 0.00 175.02 176.94 2kr4 s ASP 37 N -3.45 6.62 0.18 3.03 -1.08 -1.26 -0.63 116.67 120.07 2kr4 s ASP 37 Ca 0.31 2.58 -0.21 0.00 -0.52 0.00 0.00 52.55 54.71 2kr4 s ASP 37 Cb 0.05 -2.59 0.10 0.00 -1.46 0.00 0.00 42.92 39.02 2kr4 s ASP 37 CO 0.12 -0.80 1.60 -0.09 0.52 0.00 0.00 175.17 176.52 2kr4 h ARG 38 N 6.83 -0.18 -0.14 4.34 2.43 -1.55 -1.12 114.38 124.99 2kr4 h ARG 38 Ca -0.43 0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 58.62 2kr4 h ARG 38 Cb 1.20 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.79 2kr4 h ARG 38 CO 0.91 -0.12 -0.51 0.77 -1.51 0.00 0.00 179.97 179.51 2kr4 h SER 39 N -0.19 0.43 -0.11 -3.80 0.02 -1.93 -1.92 113.55 106.06 2kr4 h SER 39 Ca 0.21 -0.21 -0.08 0.00 -0.84 0.00 0.00 61.79 60.87 2kr4 h SER 39 Cb 0.53 -0.12 0.00 0.00 0.14 0.00 0.00 62.40 62.95 2kr4 h SER 39 CO -0.60 0.86 -0.24 0.40 -1.14 0.00 0.00 176.83 176.11 2kr4 h ILE 40 N 0.31 1.39 -0.41 3.27 2.04 -1.89 -1.99 117.51 120.23 2kr4 h ILE 40 Ca 0.01 -1.54 -0.05 0.00 1.00 0.00 0.00 64.86 64.28 2kr4 h ILE 40 Cb 1.00 2.12 -0.02 0.00 -0.74 0.00 0.00 36.82 39.19 2kr4 h ILE 40 CO 0.09 0.44 0.06 -0.29 0.00 0.00 0.00 178.15 178.45 2kr4 h ILE 41 N -0.09 1.25 -0.14 -0.67 6.09 -1.19 -1.09 117.51 121.67 2kr4 h ILE 41 Ca 0.00 -0.90 -0.12 0.00 -1.37 0.00 0.00 64.86 62.47 2kr4 h ILE 41 Cb 0.83 1.03 -0.01 0.00 0.47 0.00 0.00 36.82 39.14 2kr4 h ILE 41 CO 0.05 0.31 -0.42 0.17 -3.07 0.00 0.00 178.15 175.19 2kr4 h LEU 42 N 0.54 0.35 -0.59 2.19 8.10 -1.44 -2.95 115.31 121.52 2kr4 h LEU 42 Ca 0.12 -0.15 -0.14 0.00 0.11 0.00 0.00 57.88 57.82 2kr4 h LEU 42 Cb 0.39 -0.10 -0.01 0.00 -0.44 0.00 0.00 40.66 40.51 2kr4 h LEU 42 CO 0.01 0.73 -0.39 -0.09 -4.11 0.00 0.00 178.44 174.59 2kr4 h ARG 43 N 0.27 0.69 -0.33 0.17 1.12 -1.20 -3.20 114.38 111.89 2kr4 h ARG 43 Ca 0.02 -0.35 -0.02 0.00 -1.11 0.00 0.00 59.98 58.52 2kr4 h ARG 43 Cb 0.86 0.01 -0.02 0.00 -0.01 0.00 0.00 29.97 30.81 2kr4 h ARG 43 CO 0.07 0.96 0.11 1.25 -3.11 0.00 0.00 179.97 179.25 2kr4 h HIS 44 N 0.56 0.47 -0.72 2.20 2.76 -1.02 -2.66 115.15 116.74 2kr4 h HIS 44 Ca 0.05 -0.02 0.10 0.00 -2.20 0.00 0.00 60.37 58.30 2kr4 h HIS 44 Cb 0.93 -0.15 -0.05 0.00 1.55 0.00 0.00 27.41 29.69 2kr4 h HIS 44 CO 0.04 0.39 0.47 -0.07 -1.30 0.00 0.00 177.93 177.47 2kr4 h LEU 45 N 0.47 0.54 -1.38 0.26 3.38 -1.54 0.36 115.31 117.39 2kr4 h LEU 45 Ca 0.12 0.01 -0.05 0.00 0.09 0.00 0.00 57.88 58.05 2kr4 h LEU 45 Cb 0.14 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 2kr4 h LEU 45 CO -0.01 0.32 -0.24 -0.07 0.09 0.00 0.00 178.44 178.53 2kr4 h LEU 46 N 0.59 0.00 0.00 1.67 -0.00 -1.61 -3.24 115.31 112.73 2kr4 h LEU 46 Ca 0.33 0.00 -0.07 0.00 -0.00 0.00 0.00 57.88 58.15 2kr4 h LEU 46 Cb 0.50 0.00 -0.01 0.00 -0.00 0.00 0.00 40.66 41.15 2kr4 h LEU 46 CO -0.11 0.24 -0.43 -1.13 -0.00 0.00 0.00 178.44 177.01 2kr4 h ASN 47 N 0.00 0.00 -4.37 -0.43 -1.24 -1.26 -3.50 115.58 104.79 2kr4 h ASN 47 Ca -0.00 -0.55 -0.11 0.00 0.71 0.00 0.00 56.30 56.35 2kr4 h ASN 47 Cb 0.62 0.00 -0.22 0.00 0.73 0.00 0.00 38.32 39.45 2kr4 h ASN 47 CO 0.03 1.02 -0.18 -0.44 -1.29 0.00 0.00 177.43 176.57 2kr4 s SER 48 N -6.22 -0.40 -0.89 1.15 0.01 -0.02 -5.07 113.70 102.27 2kr4 s SER 48 Ca -0.18 0.62 -0.08 0.00 1.31 0.00 0.00 55.95 57.62 2kr4 s SER 48 Cb 0.01 0.68 -0.15 0.00 0.21 0.00 0.00 66.02 66.76 2kr4 s SER 48 CO 0.47 -0.30 3.22 -0.81 0.41 0.00 0.00 173.24 176.24 2kr4 n PRO 49 N 2.13 2.97 -3.93 12.44 -0.04 -1.26 -3.66 135.00 143.65 2kr4 n PRO 49 Ca -0.17 -1.74 -0.08 0.00 -0.04 0.00 0.00 63.50 61.47 2kr4 n PRO 49 Cb 0.57 -2.43 -0.08 0.00 -0.04 0.00 0.00 33.50 31.51 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 1.41 0.15 0.28 0.52 -4.23 -1.24 -1.52 115.64 111.01 2kr4 s THR 50 Ca 0.68 -1.37 -0.30 0.00 -1.18 0.00 0.00 61.69 59.53 2kr4 s THR 50 Cb 0.25 -1.46 -0.10 0.00 1.34 0.00 0.00 72.50 72.52 2kr4 s THR 50 CO -0.04 -0.68 1.46 -0.62 -0.54 0.00 0.00 174.62 174.20 2kr4 s ASP 51 N -2.89 6.58 0.20 3.99 -1.08 -0.44 -4.71 116.67 118.32 2kr4 s ASP 51 Ca 0.07 2.76 0.23 0.00 -0.52 0.00 0.00 52.55 55.09 2kr4 s ASP 51 Cb 0.05 -2.63 0.91 0.00 -1.46 0.00 0.00 42.92 39.79 2kr4 s ASP 51 CO -0.09 -0.75 1.69 -0.81 0.52 0.00 0.00 175.17 175.73 2kr4 n PRO 52 N 1.99 0.17 0.00 4.34 -0.04 -1.26 -2.21 135.00 137.99 2kr4 n PRO 52 Ca 0.06 0.36 0.00 0.00 -0.04 0.00 0.00 63.50 63.88 2kr4 n PRO 52 Cb 0.40 -1.79 0.00 0.00 -0.04 0.00 0.00 33.50 32.06 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 -2.10 0.00 -0.07 0.54 3.72 -1.26 -4.86 117.46 113.42 2kr4 n PHE 53 Ca 0.03 0.00 -0.08 0.00 -0.05 0.00 0.00 57.45 57.35 2kr4 n PHE 53 Cb 0.25 0.00 -0.11 0.00 -0.94 0.00 0.00 39.48 38.68 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 -1.53 1.59 -1.30 4.37 3.02 -1.25 -5.04 115.26 115.13 2kr4 n ASN 54 Ca 0.00 -0.02 -0.14 0.00 -0.03 0.00 0.00 54.58 54.39 2kr4 n ASN 54 Cb 0.31 0.68 -0.04 0.00 -0.61 0.00 0.00 39.78 40.12 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 -2.62 -1.05 -1.15 3.52 1.74 -0.94 -4.99 116.66 111.19 2kr4 n ARG 55 Ca -0.25 0.88 -0.30 0.00 -0.77 0.00 0.00 57.85 57.42 2kr4 n ARG 55 Cb 0.95 -5.06 0.15 0.00 -1.02 0.00 0.00 32.46 27.48 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 -3.78 1.04 0.58 5.56 -2.07 -1.26 -4.77 119.66 114.95 2kr4 s GLN 56 Ca 0.00 0.81 -0.20 0.00 -1.82 0.00 0.00 55.36 54.15 2kr4 s GLN 56 Cb 0.00 -1.78 -0.04 0.00 -1.09 0.00 0.00 33.01 30.10 2kr4 s GLN 56 CO 0.00 -2.39 1.33 -1.64 -1.32 0.00 0.00 175.29 171.27 2kr4 s MET 57 N -4.90 2.94 -0.23 9.60 -1.94 -1.26 -1.33 119.30 122.18 2kr4 s MET 57 Ca 0.64 2.16 -0.16 0.00 -1.71 0.00 0.00 55.69 56.62 2kr4 s MET 57 Cb -0.19 -2.11 0.07 0.00 2.01 0.00 0.00 34.83 34.61 2kr4 s MET 57 CO 0.57 -1.32 0.57 -1.17 -0.01 0.00 0.00 175.02 173.67 2kr4 s LEU 58 N -3.82 -0.44 0.09 -0.03 1.98 -0.58 -4.59 118.68 111.30 2kr4 s LEU 58 Ca 0.75 1.22 0.06 0.00 -2.89 0.00 0.00 54.13 53.27 2kr4 s LEU 58 Cb -0.39 1.96 -0.03 0.00 0.66 0.00 0.00 46.19 48.39 2kr4 s LEU 58 CO 0.44 -0.21 -0.15 -0.89 -1.89 0.00 0.00 176.35 173.65 2kr4 s THR 59 N 1.04 1.26 0.57 3.68 2.01 -1.26 -3.72 115.64 119.21 2kr4 s THR 59 Ca -0.06 -1.46 0.35 0.00 0.31 0.00 0.00 61.69 60.83 2kr4 s THR 59 Cb -0.06 -1.28 0.38 0.00 0.01 0.00 0.00 72.50 71.56 2kr4 s THR 59 CO -0.10 -0.26 2.26 1.05 -0.69 0.00 0.00 174.62 176.88 2kr4 h GLU 60 N 4.03 0.00 0.00 4.92 4.11 -1.99 -1.61 114.58 124.03 2kr4 h GLU 60 Ca -0.41 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.02 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 0.43 0.02 0.00 0.66 0.07 0.00 0.00 179.01 180.19 2kr4 h SER 61 N 0.00 0.00 0.41 3.06 4.64 -2.03 -3.09 113.55 116.53 2kr4 h SER 61 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2kr4 h SER 61 Cb 0.08 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.17 2kr4 h SER 61 CO 0.00 0.00 -0.55 0.23 -0.87 0.00 0.00 176.83 175.64 2kr4 n MET 62 N -2.88 0.08 -2.95 4.77 2.81 -0.61 -4.94 117.12 113.40 2kr4 n MET 62 Ca 0.01 -0.05 -0.33 0.00 -1.81 0.00 0.00 57.70 55.52 2kr4 n MET 62 Cb 0.32 -1.50 -0.07 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 -2.96 4.06 -0.17 4.03 1.43 -1.17 -3.73 118.68 120.18 2kr4 s LEU 63 Ca 0.12 1.54 -0.07 0.00 -1.03 0.00 0.00 54.13 54.68 2kr4 s LEU 63 Cb 0.17 -4.25 0.07 0.00 0.03 0.00 0.00 46.19 42.22 2kr4 s LEU 63 CO 0.71 -0.24 0.37 -0.70 0.23 0.00 0.00 176.35 176.71 2kr4 s GLU 64 N -2.90 0.30 -0.09 1.70 2.12 -0.77 -4.99 118.70 114.08 2kr4 s GLU 64 Ca 0.56 0.84 -0.30 0.00 0.36 0.00 0.00 54.97 56.44 2kr4 s GLU 64 Cb -0.11 0.09 -0.04 0.00 0.26 0.00 0.00 34.13 34.32 2kr4 s GLU 64 CO 0.16 -0.21 1.56 -1.25 -0.54 0.00 0.00 175.26 174.98 2kr4 s PRO 65 N 1.98 4.17 -0.32 4.30 0.04 -1.26 -0.41 135.00 143.50 2kr4 s PRO 65 Ca -0.05 2.03 -0.24 0.00 0.04 0.00 0.00 61.00 62.78 2kr4 s PRO 65 Cb -0.10 -3.94 0.00 0.00 0.04 0.00 0.00 34.50 30.50 2kr4 s PRO 65 CO -0.12 -0.84 0.80 0.54 0.04 0.00 0.00 177.00 177.43 2kr4 s VAL 66 N 3.98 4.77 0.09 -0.36 0.11 -1.02 -4.92 120.40 123.05 2kr4 s VAL 66 Ca 0.69 1.16 -0.01 0.00 -2.93 0.00 0.00 61.98 60.89 2kr4 s VAL 66 Cb -0.30 -4.17 -0.25 0.00 -1.53 0.00 0.00 36.38 30.12 2kr4 s VAL 66 CO 0.26 -0.29 1.20 1.55 -3.33 0.00 0.00 175.10 174.48 2kr4 h PRO 67 N 8.18 0.20 -0.59 1.54 0.13 -1.93 -2.54 132.00 136.99 2kr4 h PRO 67 Ca -0.24 -0.33 -0.06 0.00 -0.87 0.00 0.00 66.00 64.50 2kr4 h PRO 67 Cb 1.09 0.12 -0.03 0.00 0.13 0.00 0.00 31.00 32.32 2kr4 h PRO 67 CO 0.90 1.15 0.14 1.05 -0.23 0.00 0.00 178.00 181.00 2kr4 h GLU 68 N 0.06 0.91 -0.03 0.86 4.11 -1.99 0.05 114.58 118.55 2kr4 h GLU 68 Ca -0.10 -0.20 -0.22 0.00 0.07 0.00 0.00 59.36 58.92 2kr4 h GLU 68 Cb 1.88 -0.13 0.02 0.00 0.50 0.00 0.00 28.75 31.02 2kr4 h GLU 68 CO 0.18 0.82 -0.83 1.25 0.07 0.00 0.00 179.01 180.50 2kr4 h LEU 69 N 0.88 0.79 -0.54 3.06 6.46 -1.99 -2.77 115.31 121.20 2kr4 h LEU 69 Ca 0.19 -0.72 -0.03 0.00 -0.12 0.00 0.00 57.88 57.20 2kr4 h LEU 69 Cb 0.32 -0.24 -0.02 0.00 -0.73 0.00 0.00 40.66 39.98 2kr4 h LEU 69 CO -0.00 1.40 0.23 0.50 -0.62 0.00 0.00 178.44 179.94 2kr4 h LYS 70 N 0.25 0.80 -0.44 1.25 3.64 -1.30 -0.18 116.57 120.59 2kr4 h LYS 70 Ca -0.09 -0.14 -0.06 0.00 -1.27 0.00 0.00 60.65 59.09 2kr4 h LYS 70 Cb 1.50 -0.13 -0.02 0.00 -0.41 0.00 0.00 32.23 33.16 2kr4 h LYS 70 CO 0.17 0.69 0.03 1.49 -2.27 0.00 0.00 179.45 179.55 2kr4 h GLU 71 N 0.73 0.70 -0.15 1.90 4.81 -1.07 -0.41 114.58 121.09 2kr4 h GLU 71 Ca 0.18 -0.16 -0.05 0.00 -0.13 0.00 0.00 59.36 59.20 2kr4 h GLU 71 Cb 0.18 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.46 2kr4 h GLU 71 CO -0.02 0.69 -0.10 1.96 -0.73 0.00 0.00 179.01 180.81 2kr4 h GLN 72 N 0.66 0.33 -0.19 1.92 4.20 -1.22 -2.96 115.11 117.86 2kr4 h GLN 72 Ca 0.14 -0.16 -0.00 0.00 0.06 0.00 0.00 58.65 58.69 2kr4 h GLN 72 Cb 0.36 -0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.13 2kr4 h GLN 72 CO 0.01 0.68 0.11 0.82 -0.67 0.00 0.00 178.83 179.78 2kr4 h ILE 73 N -0.01 1.10 -0.09 2.54 2.04 -0.81 -1.52 117.51 120.75 2kr4 h ILE 73 Ca 0.03 -0.25 -0.10 0.00 1.00 0.00 0.00 64.86 65.54 2kr4 h ILE 73 Cb 0.59 0.91 -0.01 0.00 -0.74 0.00 0.00 36.82 37.57 2kr4 h ILE 73 CO 0.03 0.09 -0.39 0.06 0.00 0.00 0.00 178.15 177.94 2kr4 h GLN 74 N 0.22 0.20 -0.13 2.37 -0.00 -1.16 -0.60 115.11 116.01 2kr4 h GLN 74 Ca 0.07 -0.09 -0.05 0.00 -0.00 0.00 0.00 58.65 58.58 2kr4 h GLN 74 Cb 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 27.52 2kr4 h GLN 74 CO -0.01 0.56 -0.12 0.00 -0.00 0.00 0.00 178.83 179.26 2kr4 h ALA 75 N 1.43 0.19 -0.83 0.06 0.00 -1.49 -3.16 119.26 115.45 2kr4 h ALA 75 Ca 0.02 -0.31 -0.02 0.00 0.00 0.00 0.00 54.91 54.60 2kr4 h ALA 75 Cb 0.77 -0.04 -0.04 0.00 0.00 0.00 0.00 17.79 18.48 2kr4 h ALA 75 CO 0.06 0.04 0.44 2.35 0.00 0.00 0.00 179.25 182.14 2kr4 h TRP 76 N -0.08 1.17 -0.83 0.00 7.01 -0.92 -1.02 115.95 121.28 2kr4 h TRP 76 Ca 0.02 -0.04 0.01 0.00 2.11 0.00 0.00 58.89 60.99 2kr4 h TRP 76 Cb 0.64 -0.37 -0.04 0.00 -2.10 0.00 0.00 29.16 27.29 2kr4 h TRP 76 CO 0.08 0.82 0.54 0.52 -2.79 0.00 0.00 178.44 177.62 2kr4 h MET 77 N 1.17 1.10 -0.42 2.65 2.86 -1.22 -0.79 114.93 120.27 2kr4 h MET 77 Ca 0.29 -0.07 -0.09 0.00 -2.06 0.00 0.00 59.70 57.77 2kr4 h MET 77 Cb 0.07 -0.25 -0.01 0.00 0.06 0.00 0.00 31.60 31.47 2kr4 h MET 77 CO -0.04 0.74 -0.09 -0.09 1.06 0.00 0.00 176.91 178.48 2kr4 h ARG 78 N 1.13 0.80 -0.88 1.72 2.43 -1.35 -1.08 114.38 117.15 2kr4 h ARG 78 Ca 0.30 -0.30 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2kr4 h ARG 78 Cb -0.12 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 29.34 2kr4 h ARG 78 CO -0.06 0.92 0.56 0.93 -1.51 0.00 0.00 179.97 180.80 2kr4 h GLU 79 N 0.63 1.18 -0.13 0.20 4.39 -0.82 -0.29 114.58 119.74 2kr4 h GLU 79 Ca 0.11 -0.09 -0.15 0.00 0.34 0.00 0.00 59.36 59.57 2kr4 h GLU 79 Cb 0.62 -0.26 -0.01 0.00 -0.10 0.00 0.00 28.75 29.00 2kr4 h GLU 79 CO 0.04 0.81 -0.57 0.87 -1.16 0.00 0.00 179.01 179.00 2kr4 h LYS 80 N 1.21 0.42 -0.59 2.33 1.79 -1.05 -3.11 116.57 117.57 2kr4 h LYS 80 Ca 0.32 -0.27 -0.09 0.00 -2.18 0.00 0.00 60.65 58.43 2kr4 h LYS 80 Cb -0.09 0.03 -0.02 0.00 -1.58 0.00 0.00 32.23 30.57 2kr4 h LYS 80 CO -0.06 0.87 0.00 0.37 -1.08 0.00 0.00 179.45 179.55 2kr4 h GLN 81 N 0.32 1.03 0.00 3.15 4.15 -0.85 -3.49 115.11 119.42 2kr4 h GLN 81 Ca 0.00 -0.32 0.00 0.00 0.77 0.00 0.00 58.65 59.10 2kr4 h GLN 81 Cb 1.09 -0.10 0.00 0.00 0.21 0.00 0.00 27.48 28.68 2kr4 h GLN 81 CO 0.10 1.01 0.00 0.45 -1.93 0.00 0.00 178.83 178.46 2kr4 n SER 82 N -4.18 0.00 0.03 -0.69 2.88 -0.15 -5.01 113.62 106.49 2kr4 n SER 82 Ca 0.03 0.00 0.12 0.00 -1.33 0.00 0.00 58.87 57.69 2kr4 n SER 82 Cb 0.34 0.00 0.26 0.00 -0.75 0.00 0.00 64.21 64.06 2kr4 n SER 82 CO 0.00 0.00 0.00 -1.54 -1.23 0.00 0.00 175.04 172.27 2kr4 n SER 83 N 0.00 0.54 -4.70 -3.46 3.41 -1.26 -4.80 113.62 103.35 2kr4 n SER 83 Ca 0.00 -0.01 -0.42 0.00 -0.26 0.00 0.00 58.87 58.19 2kr4 n SER 83 Cb 0.00 0.12 -0.03 0.00 -0.26 0.00 0.00 64.21 64.04 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kr4 s ASP 84 N -3.53 7.23 0.00 4.04 2.15 -1.26 -5.17 116.67 120.13 2kr4 s ASP 84 Ca 0.09 1.50 0.00 0.00 0.43 0.00 0.00 52.55 54.58 2kr4 s ASP 84 Cb 0.16 -2.53 0.00 0.00 -0.30 0.00 0.00 42.92 40.25 2kr4 s ASP 84 CO 0.69 -0.31 0.00 1.57 -0.17 0.00 0.00 175.17 176.95