#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 0.78 0.01 -1.23 0.00 -1.26 -4.99 105.19 98.50 2kr4 n GLY 2 Ca 0.00 -0.09 0.13 0.00 0.00 0.00 0.00 46.02 46.07 2kr4 n GLY 2 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kr4 n SER 3 N 0.16 0.21 -4.76 1.61 3.41 -1.26 -4.92 113.62 108.07 2kr4 n SER 3 Ca 0.00 0.12 -0.35 0.00 -0.26 0.00 0.00 58.87 58.38 2kr4 n SER 3 Cb 0.00 -0.20 0.04 0.00 -0.26 0.00 0.00 64.21 63.78 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kr4 s ALA 4 N -2.93 2.52 0.68 7.33 0.00 -1.26 -5.06 121.76 123.04 2kr4 s ALA 4 Ca 0.15 0.87 -0.10 0.00 0.00 0.00 0.00 51.96 52.88 2kr4 s ALA 4 Cb 0.19 -3.41 0.01 0.00 0.00 0.00 0.00 23.12 19.91 2kr4 s ALA 4 CO 0.58 -1.17 1.05 -1.83 0.00 0.00 0.00 175.76 174.38 2kr4 s GLU 5 N -3.52 2.86 0.29 0.00 1.03 -1.26 -5.09 118.70 113.02 2kr4 s GLU 5 Ca 0.74 0.33 -0.22 0.00 0.03 0.00 0.00 54.97 55.85 2kr4 s GLU 5 Cb -0.27 -2.09 -0.09 0.00 -0.80 0.00 0.00 34.13 30.88 2kr4 s GLU 5 CO 0.34 -0.95 0.84 0.42 -1.33 0.00 0.00 175.26 174.59 2kr4 s ILE 6 N -3.26 4.40 -0.10 1.83 -1.09 -1.26 -5.06 121.20 116.65 2kr4 s ILE 6 Ca 0.57 1.53 -0.27 0.00 -2.23 0.00 0.00 60.65 60.25 2kr4 s ILE 6 Cb -0.11 -3.90 -0.02 0.00 -1.58 0.00 0.00 42.46 36.86 2kr4 s ILE 6 CO 0.50 0.12 0.90 -0.62 -1.23 0.00 0.00 174.94 174.61 2kr4 s ASP 7 N -1.71 7.14 -0.14 3.58 -1.08 -1.26 -4.98 116.67 118.22 2kr4 s ASP 7 Ca 0.48 1.39 0.15 0.00 -0.52 0.00 0.00 52.55 54.06 2kr4 s ASP 7 Cb -0.17 -2.51 0.55 0.00 -1.46 0.00 0.00 42.92 39.34 2kr4 s ASP 7 CO 0.21 -0.35 1.46 -1.22 0.52 0.00 0.00 175.17 175.79 2kr4 n TYR 8 N 4.70 1.07 0.30 -5.34 4.01 -1.26 -4.49 117.16 116.15 2kr4 n TYR 8 Ca 0.05 -0.75 0.06 0.00 -0.16 0.00 0.00 57.90 57.11 2kr4 n TYR 8 Cb 0.50 -0.27 0.27 0.00 -0.31 0.00 0.00 39.34 39.52 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 0.07 0.16 0.00 7.72 7.64 -1.26 -1.96 113.62 125.99 2kr4 n SER 9 Ca 0.21 0.55 0.12 0.00 1.01 0.00 0.00 58.87 60.76 2kr4 n SER 9 Cb 0.84 -0.58 0.60 0.00 -1.01 0.00 0.00 64.21 64.06 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 -1.69 0.00 -4.76 6.43 2.03 -1.26 -4.96 116.55 112.33 2kr4 n ASP 10 Ca 0.02 0.00 -0.41 0.00 0.52 0.00 0.00 54.79 54.92 2kr4 n ASP 10 Cb 0.11 -0.31 0.00 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 n ALA 11 N -1.31 2.14 -1.55 -1.67 0.00 -0.83 -4.99 120.51 112.31 2kr4 n ALA 11 Ca 0.11 0.32 -0.34 0.00 0.00 0.00 0.00 53.44 53.54 2kr4 n ALA 11 Cb 0.20 -2.39 0.04 0.00 0.00 0.00 0.00 19.45 17.31 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 -2.14 2.82 0.58 0.00 0.04 -1.26 -4.84 135.00 130.20 2kr4 s PRO 12 Ca 0.55 1.49 0.29 0.00 0.04 0.00 0.00 61.00 63.37 2kr4 s PRO 12 Cb -0.48 -1.95 1.77 0.00 0.04 0.00 0.00 34.50 33.89 2kr4 s PRO 12 CO 0.62 -1.25 2.23 0.22 0.04 0.00 0.00 177.00 178.87 2kr4 h ASP 13 N 0.22 0.00 0.75 6.66 3.58 -1.94 -1.06 116.42 124.63 2kr4 h ASP 13 Ca -0.48 0.00 0.00 0.00 0.42 0.00 0.00 57.03 56.97 2kr4 h ASP 13 Cb 1.26 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.31 2kr4 h ASP 13 CO 0.54 0.02 0.00 1.05 -2.88 0.00 0.00 179.24 177.97 2kr4 h GLU 14 N 0.00 0.00 -0.00 0.28 4.11 -2.03 -2.67 114.58 114.28 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 0.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.30 2kr4 h GLU 14 CO 0.00 0.00 -0.91 1.19 0.07 0.00 0.00 179.01 179.37 2kr4 n PHE 15 N -3.01 0.00 -3.08 2.06 3.72 -0.41 -5.01 117.46 111.73 2kr4 n PHE 15 Ca -0.00 0.00 -0.35 0.00 -0.05 0.00 0.00 57.45 57.05 2kr4 n PHE 15 Cb 0.24 0.00 -0.06 0.00 -0.94 0.00 0.00 39.48 38.72 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 -2.85 4.20 0.37 -1.08 0.52 -1.01 -1.98 118.95 117.13 2kr4 s ARG 16 Ca 0.08 0.85 -0.25 0.00 -0.52 0.00 0.00 55.73 55.90 2kr4 s ARG 16 Cb 0.15 -2.73 -0.10 0.00 0.52 0.00 0.00 34.95 32.79 2kr4 s ARG 16 CO 0.80 0.31 0.99 0.16 0.02 0.00 0.00 175.30 177.58 2kr4 s ASP 17 N -1.83 7.06 0.20 0.23 1.47 -0.24 -4.81 116.67 118.75 2kr4 s ASP 17 Ca 0.47 1.89 0.11 0.00 1.18 0.00 0.00 52.55 56.20 2kr4 s ASP 17 Cb -0.15 -2.58 -0.01 0.00 -0.34 0.00 0.00 42.92 39.84 2kr4 s ASP 17 CO 0.20 -0.27 1.39 1.55 0.68 0.00 0.00 175.17 178.72 2kr4 h PRO 18 N 2.72 0.00 0.00 2.11 0.13 -1.95 -2.74 132.00 132.27 2kr4 h PRO 18 Ca -0.48 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.64 2kr4 h PRO 18 Cb 1.20 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.33 2kr4 h PRO 18 CO 0.63 0.76 -0.07 1.25 -0.23 0.00 0.00 178.00 180.34 2kr4 h LEU 19 N 0.00 0.00 0.00 1.56 7.12 -1.98 -3.39 115.31 118.62 2kr4 h LEU 19 Ca -0.01 -0.92 0.00 0.00 0.13 0.00 0.00 57.88 57.08 2kr4 h LEU 19 Cb 1.53 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.66 2kr4 h LEU 19 CO 0.10 1.00 -1.07 0.23 -0.13 0.00 0.00 178.44 178.57 2kr4 n MET 20 N -4.61 0.29 -3.56 1.25 2.81 -1.26 -5.02 117.12 107.02 2kr4 n MET 20 Ca -0.11 -0.01 -0.19 0.00 -1.81 0.00 0.00 57.70 55.58 2kr4 n MET 20 Cb 0.47 -1.58 0.06 0.00 -0.71 0.00 0.00 33.22 31.46 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 -1.95 -1.60 -3.79 7.83 2.03 -1.03 -5.03 116.55 113.01 2kr4 n ASP 21 Ca 0.02 -0.72 -0.11 0.00 0.52 0.00 0.00 54.79 54.50 2kr4 n ASP 21 Cb 0.44 -4.60 -0.05 0.00 -0.72 0.00 0.00 41.12 36.18 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 -3.51 0.00 0.05 5.18 -1.32 -1.26 -4.95 115.64 109.83 2kr4 s THR 22 Ca 0.00 -1.53 -0.30 0.00 -1.21 0.00 0.00 61.69 58.65 2kr4 s THR 22 Cb -0.00 -2.39 -0.09 0.00 -1.51 0.00 0.00 72.50 68.51 2kr4 s THR 22 CO 0.77 0.00 1.93 -0.22 -2.21 0.00 0.00 174.62 174.89 2kr4 s LEU 23 N -3.10 4.42 0.08 9.08 0.20 -1.26 -1.08 118.68 127.03 2kr4 s LEU 23 Ca 0.27 2.68 -0.16 0.00 0.69 0.00 0.00 54.13 57.61 2kr4 s LEU 23 Cb 0.00 -3.54 -0.12 0.00 -0.43 0.00 0.00 46.19 42.11 2kr4 s LEU 23 CO 0.13 -1.04 1.36 0.00 -0.29 0.00 0.00 176.35 176.51 2kr4 h MET 24 N 10.11 0.63 0.00 1.98 -0.00 -1.71 -3.46 114.93 122.48 2kr4 h MET 24 Ca -0.48 -0.38 0.00 0.00 -0.00 0.00 0.00 59.70 58.84 2kr4 h MET 24 Cb 1.23 0.04 0.00 0.00 -0.00 0.00 0.00 31.60 32.87 2kr4 h MET 24 CO 0.94 0.99 0.00 2.41 -0.00 0.00 0.00 176.91 181.25 2kr4 n THR 25 N -4.27 0.00 -3.77 -0.10 -1.04 -1.26 -4.72 114.28 99.11 2kr4 n THR 25 Ca -0.05 0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 61.64 2kr4 n THR 25 Cb 0.50 0.00 -0.09 0.00 -1.82 0.00 0.00 70.33 68.92 2kr4 n THR 25 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 2kr4 n ASP 26 N 1.15 3.58 -4.74 8.00 8.00 -1.26 -4.81 116.55 126.47 2kr4 n ASP 26 Ca 0.00 -3.19 -0.41 0.00 0.71 0.00 0.00 54.79 51.90 2kr4 n ASP 26 Cb 0.00 -0.88 -0.03 0.00 -0.02 0.00 0.00 41.12 40.18 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 -1.48 4.49 -0.05 -0.24 0.04 -1.26 -1.57 135.00 134.92 2kr4 s PRO 27 Ca 0.27 1.89 0.01 0.00 0.04 0.00 0.00 61.00 63.20 2kr4 s PRO 27 Cb -0.05 -3.23 0.02 0.00 0.04 0.00 0.00 34.50 31.28 2kr4 s PRO 27 CO -0.15 -0.08 -0.04 0.08 0.04 0.00 0.00 177.00 176.85 2kr4 s VAL 28 N -0.13 0.53 0.02 -0.36 1.01 0.58 -0.89 120.40 121.15 2kr4 s VAL 28 Ca 0.52 -0.10 -0.19 0.00 0.00 0.00 0.00 61.98 62.22 2kr4 s VAL 28 Cb -0.33 -0.57 -0.06 0.00 0.00 0.00 0.00 36.38 35.42 2kr4 s VAL 28 CO 0.37 0.23 0.55 -0.60 0.00 0.00 0.00 175.10 175.66 2kr4 s ARG 29 N 1.06 4.23 0.47 2.72 3.52 0.64 -0.94 118.95 130.64 2kr4 s ARG 29 Ca -0.09 0.67 -0.03 0.00 -0.13 0.00 0.00 55.73 56.15 2kr4 s ARG 29 Cb -0.14 -3.29 -0.02 0.00 -1.56 0.00 0.00 34.95 29.93 2kr4 s ARG 29 CO -0.01 0.50 0.74 -0.51 -0.81 0.00 0.00 175.30 175.21 2kr4 s LEU 30 N -0.59 3.62 0.59 -0.88 2.01 0.19 -2.76 118.68 120.86 2kr4 s LEU 30 Ca 0.29 0.68 0.35 0.00 0.01 0.00 0.00 54.13 55.46 2kr4 s LEU 30 Cb -0.18 -3.58 1.83 0.00 0.01 0.00 0.00 46.19 44.27 2kr4 s LEU 30 CO 0.17 -0.64 2.18 1.55 1.01 0.00 0.00 176.35 180.62 2kr4 h PRO 31 N 0.27 0.00 0.00 1.29 0.13 -1.88 -1.24 132.00 130.57 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 0.61 0.04 0.00 -1.13 -0.23 0.00 0.00 178.00 177.28 2kr4 n SER 32 N -3.33 0.13 0.00 1.44 3.41 -1.26 -4.91 113.62 109.09 2kr4 n SER 32 Ca -0.02 0.53 0.00 0.00 -0.26 0.00 0.00 58.87 59.12 2kr4 n SER 32 Cb 0.18 -0.56 0.00 0.00 -0.26 0.00 0.00 64.21 63.57 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 0.06 1.47 3.76 5.00 0.00 -0.47 -5.07 105.19 109.94 2kr4 n GLY 33 Ca 0.03 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.69 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 -2.71 2.81 -0.06 2.61 2.01 -1.26 -4.78 115.64 114.25 2kr4 s THR 34 Ca 0.00 0.52 0.03 0.00 0.31 0.00 0.00 61.69 62.55 2kr4 s THR 34 Cb 0.00 -3.22 -0.03 0.00 0.01 0.00 0.00 72.50 69.26 2kr4 s THR 34 CO 0.00 -0.09 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.03 2kr4 s VAL 35 N -1.62 3.24 0.22 3.82 1.01 -1.26 -0.64 120.40 125.17 2kr4 s VAL 35 Ca 0.74 -0.65 0.01 0.00 0.00 0.00 0.00 61.98 62.08 2kr4 s VAL 35 Cb -0.29 -2.29 -0.05 0.00 0.00 0.00 0.00 36.38 33.75 2kr4 s VAL 35 CO 0.32 0.59 0.06 -0.32 0.00 0.00 0.00 175.10 175.75 2kr4 s MET 36 N -0.67 1.27 0.20 2.72 0.00 -0.11 -4.97 119.30 117.73 2kr4 s MET 36 Ca 0.10 -1.66 -0.30 0.00 0.00 0.00 0.00 55.69 53.83 2kr4 s MET 36 Cb -0.11 -0.22 -0.08 0.00 0.00 0.00 0.00 34.83 34.42 2kr4 s MET 36 CO 0.01 -0.23 1.16 0.34 0.00 0.00 0.00 175.02 176.30 2kr4 s ASP 37 N -3.24 7.15 0.17 1.11 2.15 -1.26 -0.31 116.67 122.44 2kr4 s ASP 37 Ca 0.32 2.21 -0.21 0.00 0.43 0.00 0.00 52.55 55.31 2kr4 s ASP 37 Cb 0.07 -2.61 0.10 0.00 -0.30 0.00 0.00 42.92 40.18 2kr4 s ASP 37 CO 0.09 -0.30 1.61 -0.09 -0.17 0.00 0.00 175.17 176.31 2kr4 h ARG 38 N 4.94 -0.18 -0.37 4.34 2.43 -1.63 -1.83 114.38 122.09 2kr4 h ARG 38 Ca -0.45 0.01 -0.15 0.00 -0.81 0.00 0.00 59.98 58.58 2kr4 h ARG 38 Cb 1.21 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.80 2kr4 h ARG 38 CO 0.73 -0.12 -0.38 0.77 -1.51 0.00 0.00 179.97 179.46 2kr4 h SER 39 N -0.18 0.95 -0.20 -3.80 0.02 -1.93 -1.96 113.55 106.44 2kr4 h SER 39 Ca 0.20 -0.43 -0.01 0.00 -0.84 0.00 0.00 61.79 60.71 2kr4 h SER 39 Cb 0.51 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 62.77 2kr4 h SER 39 CO -0.56 1.21 0.08 0.40 -1.14 0.00 0.00 176.83 176.82 2kr4 h ILE 40 N 0.73 1.16 -0.33 3.27 2.04 -1.95 -1.41 117.51 121.02 2kr4 h ILE 40 Ca 0.06 -0.47 -0.05 0.00 1.00 0.00 0.00 64.86 65.40 2kr4 h ILE 40 Cb 0.96 1.11 -0.01 0.00 -0.74 0.00 0.00 36.82 38.14 2kr4 h ILE 40 CO 0.09 0.15 0.02 -0.29 0.00 0.00 0.00 178.15 178.12 2kr4 h ILE 41 N 0.17 1.25 -0.14 -0.67 6.09 -1.25 -0.62 117.51 122.33 2kr4 h ILE 41 Ca 0.07 -0.91 -0.10 0.00 -1.37 0.00 0.00 64.86 62.54 2kr4 h ILE 41 Cb 0.17 1.20 -0.01 0.00 0.47 0.00 0.00 36.82 38.65 2kr4 h ILE 41 CO -0.01 0.30 -0.34 0.17 -3.07 0.00 0.00 178.15 175.21 2kr4 h LEU 42 N 0.38 0.30 -0.22 2.19 8.10 -1.38 -0.32 115.31 124.36 2kr4 h LEU 42 Ca 0.10 -0.11 -0.04 0.00 0.11 0.00 0.00 57.88 57.93 2kr4 h LEU 42 Cb 0.41 -0.08 -0.01 0.00 -0.44 0.00 0.00 40.66 40.55 2kr4 h LEU 42 CO 0.01 0.62 -0.04 -0.09 -4.11 0.00 0.00 178.44 174.84 2kr4 h ARG 43 N 0.25 0.41 -0.57 0.17 1.12 -1.15 -2.52 114.38 112.09 2kr4 h ARG 43 Ca 0.03 -0.15 -0.07 0.00 -1.11 0.00 0.00 59.98 58.69 2kr4 h ARG 43 Cb 0.72 -0.03 -0.02 0.00 -0.01 0.00 0.00 29.97 30.63 2kr4 h ARG 43 CO 0.05 0.64 0.09 1.25 -3.11 0.00 0.00 179.97 178.89 2kr4 h HIS 44 N 0.14 0.97 -0.56 2.20 2.76 -0.83 -2.36 115.15 117.48 2kr4 h HIS 44 Ca 0.06 -0.12 0.04 0.00 -2.20 0.00 0.00 60.37 58.15 2kr4 h HIS 44 Cb 0.48 -0.27 -0.03 0.00 1.55 0.00 0.00 27.41 29.13 2kr4 h HIS 44 CO 0.05 0.83 0.37 -0.07 -1.30 0.00 0.00 177.93 177.81 2kr4 h LEU 45 N 0.87 0.54 -1.62 0.26 3.38 -1.04 0.10 115.31 117.80 2kr4 h LEU 45 Ca 0.18 -0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.10 2kr4 h LEU 45 Cb 0.39 -0.12 -0.01 0.00 0.09 0.00 0.00 40.66 41.01 2kr4 h LEU 45 CO 0.01 0.37 -0.21 0.25 0.09 0.00 0.00 178.44 178.95 2kr4 h LEU 46 N 0.62 0.00 0.04 1.67 7.12 -0.97 -3.27 115.31 120.53 2kr4 h LEU 46 Ca 0.23 0.00 -0.18 0.00 0.13 0.00 0.00 57.88 58.06 2kr4 h LEU 46 Cb 0.13 0.00 -0.01 0.00 -0.53 0.00 0.00 40.66 40.24 2kr4 h LEU 46 CO -0.06 0.21 -0.93 0.78 -0.13 0.00 0.00 178.44 178.31 2kr4 h ASN 47 N 0.00 0.14 -4.73 1.25 -0.26 -1.03 -3.49 115.58 107.45 2kr4 h ASN 47 Ca -0.00 -0.77 -0.11 0.00 -0.56 0.00 0.00 56.30 54.85 2kr4 h ASN 47 Cb 0.44 -0.04 -0.21 0.00 -1.06 0.00 0.00 38.32 37.45 2kr4 h ASN 47 CO 0.03 1.39 -0.19 -0.44 -1.06 0.00 0.00 177.43 177.15 2kr4 s SER 48 N -6.73 -0.32 -0.68 5.81 0.01 -0.11 -5.07 113.70 106.62 2kr4 s SER 48 Ca -0.23 0.36 -0.07 0.00 1.31 0.00 0.00 55.95 57.32 2kr4 s SER 48 Cb 0.03 0.47 -0.18 0.00 0.21 0.00 0.00 66.02 66.55 2kr4 s SER 48 CO 0.68 -0.40 3.21 -0.81 0.41 0.00 0.00 173.24 176.34 2kr4 n PRO 49 N 1.59 2.61 -3.91 12.44 -0.04 -1.26 -3.73 135.00 142.70 2kr4 n PRO 49 Ca -0.19 -1.46 -0.09 0.00 -0.04 0.00 0.00 63.50 61.72 2kr4 n PRO 49 Cb 0.56 -2.32 -0.07 0.00 -0.04 0.00 0.00 33.50 31.63 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 1.63 0.12 0.23 0.52 -4.23 -1.25 -1.88 115.64 110.77 2kr4 s THR 50 Ca 0.65 -1.29 -0.30 0.00 -1.18 0.00 0.00 61.69 59.57 2kr4 s THR 50 Cb 0.25 -1.53 -0.09 0.00 1.34 0.00 0.00 72.50 72.47 2kr4 s THR 50 CO -0.02 -0.54 1.12 -0.62 -0.54 0.00 0.00 174.62 174.02 2kr4 s ASP 51 N -2.90 7.22 0.45 3.99 -1.08 -0.90 -4.47 116.67 118.98 2kr4 s ASP 51 Ca 0.10 2.22 0.15 0.00 -0.52 0.00 0.00 52.55 54.50 2kr4 s ASP 51 Cb 0.05 -2.62 1.03 0.00 -1.46 0.00 0.00 42.92 39.92 2kr4 s ASP 51 CO -0.07 -0.22 1.99 1.55 0.52 0.00 0.00 175.17 178.95 2kr4 h PRO 52 N 4.48 0.00 0.00 4.34 0.13 -1.93 -1.65 132.00 137.36 2kr4 h PRO 52 Ca -0.46 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.59 2kr4 h PRO 52 Cb 1.21 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.33 2kr4 h PRO 52 CO 0.70 0.19 -1.49 1.19 -0.23 0.00 0.00 178.00 178.36 2kr4 n PHE 53 N -4.25 0.00 -0.08 1.56 3.72 -1.26 -4.71 117.46 112.44 2kr4 n PHE 53 Ca -0.02 0.00 -0.07 0.00 -0.05 0.00 0.00 57.45 57.31 2kr4 n PHE 53 Cb 0.25 -0.31 -0.15 0.00 -0.94 0.00 0.00 39.48 38.33 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 -2.09 0.37 -1.50 4.37 3.02 -1.25 -5.02 115.26 113.17 2kr4 n ASN 54 Ca -0.08 0.00 -0.19 0.00 -0.03 0.00 0.00 54.58 54.27 2kr4 n ASN 54 Cb 0.53 1.10 -0.08 0.00 -0.61 0.00 0.00 39.78 40.72 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 -2.63 -1.35 -1.25 3.52 3.00 -0.62 -4.97 116.66 112.35 2kr4 n ARG 55 Ca -0.27 1.18 -0.30 0.00 -0.01 0.00 0.00 57.85 58.45 2kr4 n ARG 55 Cb 1.03 -5.51 0.11 0.00 0.00 0.00 0.00 32.46 28.09 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 -3.66 1.89 0.28 5.56 -2.07 -1.26 -4.74 119.66 115.66 2kr4 s GLN 56 Ca 0.00 1.02 -0.30 0.00 -1.82 0.00 0.00 55.36 54.26 2kr4 s GLN 56 Cb 0.00 -1.87 -0.13 0.00 -1.09 0.00 0.00 33.01 29.93 2kr4 s GLN 56 CO 0.00 -1.86 1.37 -0.12 -1.32 0.00 0.00 175.29 173.36 2kr4 n MET 57 N -3.65 2.11 -3.67 9.60 0.00 -1.26 -2.11 117.12 118.14 2kr4 n MET 57 Ca 0.08 0.74 -0.14 0.00 -0.00 0.00 0.00 57.70 58.39 2kr4 n MET 57 Cb 0.54 -2.38 -0.08 0.00 0.00 0.00 0.00 33.22 31.30 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 -0.37 -0.11 0.03 -0.89 1.98 -0.79 -4.76 118.68 113.78 2kr4 s LEU 58 Ca 0.63 0.97 -0.06 0.00 -2.89 0.00 0.00 54.13 52.77 2kr4 s LEU 58 Cb -0.61 1.94 -0.01 0.00 0.66 0.00 0.00 46.19 48.17 2kr4 s LEU 58 CO 0.55 -0.27 0.12 -0.89 -1.89 0.00 0.00 176.35 173.96 2kr4 s THR 59 N -0.07 0.12 0.48 3.68 2.01 -1.26 -3.81 115.64 116.79 2kr4 s THR 59 Ca -0.03 -0.98 0.18 0.00 0.31 0.00 0.00 61.69 61.17 2kr4 s THR 59 Cb -0.03 -0.79 0.34 0.00 0.01 0.00 0.00 72.50 72.03 2kr4 s THR 59 CO 0.02 -0.54 2.00 -0.33 -0.69 0.00 0.00 174.62 175.09 2kr4 h GLU 60 N 3.77 0.22 0.00 4.92 5.08 -1.99 -1.50 114.58 125.09 2kr4 h GLU 60 Ca -0.32 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.03 2kr4 h GLU 60 Cb 1.19 -0.05 0.00 0.00 0.50 0.00 0.00 28.75 30.39 2kr4 h GLU 60 CO 0.48 0.15 0.00 0.77 -1.00 0.00 0.00 179.01 179.41 2kr4 h SER 61 N 0.23 0.00 0.65 1.42 0.02 -2.04 -2.74 113.55 111.08 2kr4 h SER 61 Ca 0.24 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.19 2kr4 h SER 61 Cb 0.64 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.18 2kr4 h SER 61 CO -0.05 0.00 -0.39 0.23 -1.14 0.00 0.00 176.83 175.48 2kr4 n MET 62 N -2.60 0.02 -2.73 3.45 2.81 -0.56 -4.97 117.12 112.54 2kr4 n MET 62 Ca -0.00 0.01 -0.32 0.00 -1.81 0.00 0.00 57.70 55.58 2kr4 n MET 62 Cb 0.16 -1.52 -0.04 0.00 -0.71 0.00 0.00 33.22 31.12 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 -3.10 3.80 -0.24 4.03 1.43 -1.04 -4.14 118.68 119.42 2kr4 s LEU 63 Ca 0.11 1.37 -0.10 0.00 -1.03 0.00 0.00 54.13 54.48 2kr4 s LEU 63 Cb 0.18 -4.26 0.09 0.00 0.03 0.00 0.00 46.19 42.23 2kr4 s LEU 63 CO 0.66 -0.43 0.55 -0.70 0.23 0.00 0.00 176.35 176.65 2kr4 s GLU 64 N -3.73 0.50 0.30 1.70 2.12 -1.11 -5.00 118.70 113.49 2kr4 s GLU 64 Ca 0.56 1.15 -0.29 0.00 0.36 0.00 0.00 54.97 56.74 2kr4 s GLU 64 Cb -0.10 0.36 -0.10 0.00 0.26 0.00 0.00 34.13 34.55 2kr4 s GLU 64 CO 0.27 -0.19 1.17 -1.25 -0.54 0.00 0.00 175.26 174.72 2kr4 s PRO 65 N 2.19 4.52 -0.26 4.30 0.04 -1.26 -0.26 135.00 144.26 2kr4 s PRO 65 Ca -0.07 1.93 -0.19 0.00 0.04 0.00 0.00 61.00 62.71 2kr4 s PRO 65 Cb -0.09 -3.12 -0.02 0.00 0.04 0.00 0.00 34.50 31.31 2kr4 s PRO 65 CO -0.16 0.06 0.59 0.08 0.04 0.00 0.00 177.00 177.60 2kr4 s VAL 66 N -1.17 5.01 0.01 -0.36 1.01 -0.07 -4.85 120.40 119.97 2kr4 s VAL 66 Ca 0.47 1.02 -0.08 0.00 0.00 0.00 0.00 61.98 63.38 2kr4 s VAL 66 Cb -0.34 -3.90 -0.31 0.00 0.00 0.00 0.00 36.38 31.83 2kr4 s VAL 66 CO 0.45 0.03 0.88 1.55 0.00 0.00 0.00 175.10 178.01 2kr4 h PRO 67 N 7.96 0.36 -0.15 2.72 0.13 -1.95 -3.10 132.00 137.97 2kr4 h PRO 67 Ca -0.27 -0.62 -0.07 0.00 -0.87 0.00 0.00 66.00 64.16 2kr4 h PRO 67 Cb 1.13 0.23 -0.01 0.00 0.13 0.00 0.00 31.00 32.48 2kr4 h PRO 67 CO 0.75 1.26 -0.23 1.05 -0.23 0.00 0.00 178.00 180.60 2kr4 h GLU 68 N 0.10 0.26 0.06 0.86 4.11 -1.99 0.34 114.58 118.33 2kr4 h GLU 68 Ca -0.26 -0.08 -0.15 0.00 0.07 0.00 0.00 59.36 58.94 2kr4 h GLU 68 Cb 2.07 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 31.31 2kr4 h GLU 68 CO 0.20 0.49 -0.62 -0.07 0.07 0.00 0.00 179.01 179.08 2kr4 h LEU 69 N 0.24 0.45 -0.77 3.06 3.38 -1.99 -2.93 115.31 116.76 2kr4 h LEU 69 Ca 0.04 -0.85 0.01 0.00 0.09 0.00 0.00 57.88 57.17 2kr4 h LEU 69 Cb 0.55 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.12 2kr4 h LEU 69 CO 0.04 1.25 0.51 0.50 0.09 0.00 0.00 178.44 180.83 2kr4 h LYS 70 N -0.29 1.01 -0.40 1.13 3.64 -1.42 0.46 116.57 120.69 2kr4 h LYS 70 Ca -0.09 -0.06 -0.06 0.00 -1.27 0.00 0.00 60.65 59.17 2kr4 h LYS 70 Cb 1.40 -0.23 -0.02 0.00 -0.41 0.00 0.00 32.23 32.97 2kr4 h LYS 70 CO 0.12 0.67 0.01 1.49 -2.27 0.00 0.00 179.45 179.47 2kr4 h GLU 71 N 1.04 0.64 -0.20 1.90 4.81 -1.05 -1.24 114.58 120.47 2kr4 h GLU 71 Ca 0.28 -0.15 -0.20 0.00 -0.13 0.00 0.00 59.36 59.16 2kr4 h GLU 71 Cb -0.12 -0.09 0.01 0.00 0.63 0.00 0.00 28.75 29.18 2kr4 h GLU 71 CO -0.06 0.65 -0.67 1.96 -0.73 0.00 0.00 179.01 180.16 2kr4 h GLN 72 N 0.61 0.80 -0.01 1.92 1.08 -1.25 -3.05 115.11 115.20 2kr4 h GLN 72 Ca 0.13 -0.60 -0.00 0.00 -1.45 0.00 0.00 58.65 56.73 2kr4 h GLN 72 Cb 0.37 0.11 -0.00 0.00 -0.05 0.00 0.00 27.48 27.90 2kr4 h GLN 72 CO 0.01 1.21 0.01 0.82 -0.95 0.00 0.00 178.83 179.93 2kr4 h ILE 73 N 0.54 1.05 -0.17 2.54 2.04 -0.63 -1.91 117.51 120.97 2kr4 h ILE 73 Ca -0.03 -0.14 -0.06 0.00 1.00 0.00 0.00 64.86 65.63 2kr4 h ILE 73 Cb 1.29 1.12 -0.01 0.00 -0.74 0.00 0.00 36.82 38.48 2kr4 h ILE 73 CO 0.14 0.04 -0.18 0.06 0.00 0.00 0.00 178.15 178.21 2kr4 h GLN 74 N -0.04 0.29 -0.32 2.37 -0.00 -1.34 0.28 115.11 116.35 2kr4 h GLN 74 Ca 0.00 -0.08 -0.06 0.00 -0.00 0.00 0.00 58.65 58.52 2kr4 h GLN 74 Cb 0.06 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.49 2kr4 h GLN 74 CO -0.00 0.47 -0.02 0.00 -0.00 0.00 0.00 178.83 179.28 2kr4 h ALA 75 N 1.55 0.44 -0.45 0.06 0.00 -1.44 -2.11 119.26 117.31 2kr4 h ALA 75 Ca 0.05 -0.25 -0.06 0.00 0.00 0.00 0.00 54.91 54.65 2kr4 h ALA 75 Cb 0.47 -0.12 -0.02 0.00 0.00 0.00 0.00 17.79 18.13 2kr4 h ALA 75 CO 0.03 0.21 0.05 2.35 0.00 0.00 0.00 179.25 181.89 2kr4 h TRP 76 N 0.37 0.82 -0.97 0.00 7.01 -0.91 -0.68 115.95 121.59 2kr4 h TRP 76 Ca 0.09 -0.12 0.01 0.00 2.11 0.00 0.00 58.89 60.98 2kr4 h TRP 76 Cb 0.47 -0.22 -0.05 0.00 -2.10 0.00 0.00 29.16 27.26 2kr4 h TRP 76 CO 0.04 0.78 0.65 0.52 -2.79 0.00 0.00 178.44 177.63 2kr4 h MET 77 N 0.62 1.27 -0.51 2.65 2.86 -0.98 -1.22 114.93 119.62 2kr4 h MET 77 Ca 0.13 -0.08 -0.13 0.00 -2.06 0.00 0.00 59.70 57.57 2kr4 h MET 77 Cb 0.42 -0.29 -0.02 0.00 0.06 0.00 0.00 31.60 31.77 2kr4 h MET 77 CO 0.01 0.84 -0.17 -0.09 1.06 0.00 0.00 176.91 178.56 2kr4 h ARG 78 N 1.31 1.02 0.00 1.72 2.43 -1.22 -2.87 114.38 116.77 2kr4 h ARG 78 Ca 0.36 -0.41 -0.04 0.00 -0.81 0.00 0.00 59.98 59.08 2kr4 h ARG 78 Cb -0.14 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 29.36 2kr4 h ARG 78 CO -0.08 1.09 -0.17 1.49 -1.51 0.00 0.00 179.97 180.79 2kr4 h GLU 79 N 0.89 0.00 0.00 0.20 4.81 -0.58 -0.09 114.58 119.80 2kr4 h GLU 79 Ca 0.12 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 59.34 2kr4 h GLU 79 Cb 0.75 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 30.12 2kr4 h GLU 79 CO 0.06 0.17 -0.09 0.87 -0.73 0.00 0.00 179.01 179.29 2kr4 h LYS 80 N 0.00 0.00 0.04 1.92 1.79 -1.07 -3.32 116.57 115.92 2kr4 h LYS 80 Ca -0.00 0.00 -0.23 0.00 -2.18 0.00 0.00 60.65 58.23 2kr4 h LYS 80 Cb 0.33 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.96 2kr4 h LYS 80 CO 0.02 0.09 -1.26 1.96 -1.08 0.00 0.00 179.45 179.18 2kr4 h GLN 81 N 0.00 0.08 0.00 3.15 4.20 -1.08 -3.49 115.11 117.97 2kr4 h GLN 81 Ca -0.00 -0.14 0.00 0.00 0.06 0.00 0.00 58.65 58.57 2kr4 h GLN 81 Cb 0.78 0.05 0.00 0.00 0.30 0.00 0.00 27.48 28.61 2kr4 h GLN 81 CO 0.01 1.07 0.00 -1.13 -0.67 0.00 0.00 178.83 178.11 2kr4 n SER 82 N -4.23 3.28 0.00 1.46 3.41 -0.15 -5.04 113.62 112.35 2kr4 n SER 82 Ca -0.29 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.32 2kr4 n SER 82 Cb 0.75 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.70 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 0.00 0.00 -4.68 4.04 7.64 -1.26 -4.22 113.62 115.13 2kr4 n SER 83 Ca 0.00 0.00 -0.40 0.00 1.01 0.00 0.00 58.87 59.48 2kr4 n SER 83 Cb 0.00 0.00 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 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 0.00 6.79 0.00 6.43 2.15 -1.26 -5.12 116.67 125.66 2kr4 s ASP 84 Ca 0.00 0.96 0.00 0.00 0.43 0.00 0.00 52.55 53.94 2kr4 s ASP 84 Cb 0.00 -2.37 0.00 0.00 -0.30 0.00 0.00 42.92 40.25 2kr4 s ASP 84 CO 0.00 -0.22 0.00 1.41 -0.17 0.00 0.00 175.17 176.19