#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 -0.94 0.14 -1.23 0.00 -1.26 -4.27 105.19 97.62 2kr4 n GLY 2 Ca 0.00 -0.08 0.08 0.00 0.00 0.00 0.00 46.02 46.02 2kr4 n GLY 2 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 2kr4 h SER 3 N 0.01 0.00 -4.50 1.61 0.02 -2.12 -3.48 113.55 105.09 2kr4 h SER 3 Ca -0.31 0.00 0.07 0.00 -0.84 0.00 0.00 61.79 60.71 2kr4 h SER 3 Cb 2.02 0.00 -0.19 0.00 0.14 0.00 0.00 62.40 64.38 2kr4 h SER 3 CO 0.08 0.18 0.46 0.00 -1.14 0.00 0.00 176.83 176.41 2kr4 s ALA 4 N -3.19 -1.85 0.22 3.77 0.00 -1.26 -5.20 121.76 114.25 2kr4 s ALA 4 Ca 0.01 1.26 0.05 0.00 0.00 0.00 0.00 51.96 53.28 2kr4 s ALA 4 Cb 0.08 -0.06 -0.05 0.00 0.00 0.00 0.00 23.12 23.09 2kr4 s ALA 4 CO 0.76 -0.50 -0.06 -1.21 0.00 0.00 0.00 175.76 174.76 2kr4 s GLU 5 N -2.09 1.34 0.30 0.00 0.41 -1.26 -0.45 118.70 116.94 2kr4 s GLU 5 Ca -0.00 -1.65 -0.29 0.00 -0.41 0.00 0.00 54.97 52.62 2kr4 s GLU 5 Cb -0.01 -0.82 -0.10 0.00 -1.78 0.00 0.00 34.13 31.42 2kr4 s GLU 5 CO -0.02 0.01 1.21 0.42 -0.49 0.00 0.00 175.26 176.39 2kr4 s ILE 6 N -3.24 3.10 -0.07 -1.63 1.09 -1.26 -4.96 121.20 114.24 2kr4 s ILE 6 Ca 0.26 1.09 -0.26 0.00 -1.10 0.00 0.00 60.65 60.64 2kr4 s ILE 6 Cb 0.04 -3.70 -0.03 0.00 -1.06 0.00 0.00 42.46 37.71 2kr4 s ILE 6 CO 0.08 0.25 0.83 -0.62 -0.10 0.00 0.00 174.94 175.38 2kr4 s ASP 7 N -0.59 7.12 -0.22 3.58 -1.08 -1.26 -5.00 116.67 119.21 2kr4 s ASP 7 Ca 0.47 1.35 0.14 0.00 -0.52 0.00 0.00 52.55 54.00 2kr4 s ASP 7 Cb -0.36 -2.48 0.52 0.00 -1.46 0.00 0.00 42.92 39.14 2kr4 s ASP 7 CO 0.46 -0.23 1.44 -1.22 0.52 0.00 0.00 175.17 176.15 2kr4 n TYR 8 N 4.14 1.02 0.22 -5.34 4.01 -1.26 -4.64 117.16 115.31 2kr4 n TYR 8 Ca 0.03 -1.13 0.10 0.00 -0.16 0.00 0.00 57.90 56.73 2kr4 n TYR 8 Cb 0.51 -0.38 0.48 0.00 -0.31 0.00 0.00 39.34 39.63 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 -0.75 0.50 0.00 7.72 7.64 -1.26 -1.59 113.62 125.88 2kr4 n SER 9 Ca 0.26 0.69 0.12 0.00 1.01 0.00 0.00 58.87 60.96 2kr4 n SER 9 Cb 0.95 -0.77 0.63 0.00 -1.01 0.00 0.00 64.21 64.01 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 -2.13 0.00 -4.75 6.43 2.03 -1.26 -4.95 116.55 111.92 2kr4 n ASP 10 Ca -0.00 -0.01 -0.39 0.00 0.52 0.00 0.00 54.79 54.92 2kr4 n ASP 10 Cb 0.09 -0.31 0.04 0.00 -0.72 0.00 0.00 41.12 40.22 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 -2.62 2.85 0.62 -1.67 0.00 -0.62 -5.01 121.76 115.31 2kr4 s ALA 11 Ca 0.23 1.37 -0.15 0.00 0.00 0.00 0.00 51.96 53.41 2kr4 s ALA 11 Cb 0.17 -3.58 -0.02 0.00 0.00 0.00 0.00 23.12 19.69 2kr4 s ALA 11 CO 0.40 -1.41 1.07 -1.25 0.00 0.00 0.00 175.76 174.57 2kr4 s PRO 12 N -2.88 3.16 0.55 0.00 0.04 -1.26 -4.96 135.00 129.65 2kr4 s PRO 12 Ca 0.71 1.19 0.27 0.00 0.04 0.00 0.00 61.00 63.21 2kr4 s PRO 12 Cb -0.41 -2.01 1.60 0.00 0.04 0.00 0.00 34.50 33.71 2kr4 s PRO 12 CO 0.49 -0.94 2.17 -0.44 0.04 0.00 0.00 177.00 178.32 2kr4 h ASP 13 N 0.17 0.00 1.01 6.66 3.32 -1.95 -2.18 116.42 123.44 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 1.22 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.77 2kr4 h ASP 13 CO 0.57 0.05 0.00 1.05 -1.72 0.00 0.00 179.24 179.19 2kr4 h GLU 14 N 0.00 0.00 -0.32 3.56 4.11 -2.02 -2.67 114.58 117.24 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 0.13 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.38 2kr4 h GLU 14 CO 0.01 0.00 0.00 1.19 0.07 0.00 0.00 179.01 180.28 2kr4 n PHE 15 N -2.82 0.40 -4.36 2.06 3.72 -0.82 -5.02 117.46 110.62 2kr4 n PHE 15 Ca 0.01 -0.20 -0.27 0.00 -0.05 0.00 0.00 57.45 56.94 2kr4 n PHE 15 Cb 0.30 0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.71 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 -1.60 1.33 0.32 -1.08 0.52 -1.01 -1.91 118.95 115.52 2kr4 s ARG 16 Ca 0.37 -1.32 -0.21 0.00 -0.52 0.00 0.00 55.73 54.05 2kr4 s ARG 16 Cb 0.22 -1.73 -0.09 0.00 0.52 0.00 0.00 34.95 33.87 2kr4 s ARG 16 CO 0.31 0.40 0.84 0.16 0.02 0.00 0.00 175.30 177.04 2kr4 s ASP 17 N -2.10 7.07 0.12 0.23 1.47 -0.32 -4.85 116.67 118.28 2kr4 s ASP 17 Ca 0.13 1.58 0.10 0.00 1.18 0.00 0.00 52.55 55.54 2kr4 s ASP 17 Cb -0.10 -2.49 -0.16 0.00 -0.34 0.00 0.00 42.92 39.84 2kr4 s ASP 17 CO 0.06 -0.13 1.19 1.55 0.68 0.00 0.00 175.17 178.52 2kr4 h PRO 18 N 2.80 0.00 0.01 2.11 0.13 -1.94 -2.62 132.00 132.49 2kr4 h PRO 18 Ca -0.48 0.00 -0.06 0.00 -0.87 0.00 0.00 66.00 64.59 2kr4 h PRO 18 Cb 1.19 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.32 2kr4 h PRO 18 CO 0.64 0.79 -0.24 1.25 -0.23 0.00 0.00 178.00 180.22 2kr4 h LEU 19 N 0.00 0.19 -1.13 1.56 6.46 -1.98 -3.36 115.31 117.05 2kr4 h LEU 19 Ca -0.06 -0.82 0.00 0.00 -0.12 0.00 0.00 57.88 56.88 2kr4 h LEU 19 Cb 1.73 -0.06 0.00 0.00 -0.73 0.00 0.00 40.66 41.60 2kr4 h LEU 19 CO 0.11 0.99 -0.41 0.23 -0.62 0.00 0.00 178.44 178.73 2kr4 n MET 20 N -4.51 1.37 -1.05 1.25 2.81 -1.26 -5.00 117.12 110.73 2kr4 n MET 20 Ca -0.10 -1.13 -0.02 0.00 -1.81 0.00 0.00 57.70 54.64 2kr4 n MET 20 Cb 0.51 -1.47 -0.01 0.00 -0.71 0.00 0.00 33.22 31.54 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 0.18 -4.81 -4.54 7.83 2.03 -0.99 -4.97 116.55 111.28 2kr4 n ASP 21 Ca 0.10 0.04 -0.25 0.00 0.52 0.00 0.00 54.79 55.20 2kr4 n ASP 21 Cb 0.49 -2.46 -0.11 0.00 -0.72 0.00 0.00 41.12 38.32 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 -1.52 1.59 -0.15 5.18 -1.32 -1.24 -4.86 115.64 113.31 2kr4 s THR 22 Ca 0.00 -2.00 -0.29 0.00 -1.21 0.00 0.00 61.69 58.19 2kr4 s THR 22 Cb 0.00 -2.87 -0.04 0.00 -1.51 0.00 0.00 72.50 68.08 2kr4 s THR 22 CO 0.00 0.00 1.70 -0.22 -2.21 0.00 0.00 174.62 173.89 2kr4 s LEU 23 N -3.62 4.02 0.20 9.08 0.20 -1.26 -1.18 118.68 126.13 2kr4 s LEU 23 Ca 0.34 1.89 0.06 0.00 0.69 0.00 0.00 54.13 57.12 2kr4 s LEU 23 Cb 0.09 -3.53 0.12 0.00 -0.43 0.00 0.00 46.19 42.44 2kr4 s LEU 23 CO 0.16 -1.21 1.47 0.00 -0.29 0.00 0.00 176.35 176.48 2kr4 h MET 24 N 10.76 0.11 0.00 1.98 -0.00 -1.71 -3.47 114.93 122.60 2kr4 h MET 24 Ca -0.37 -0.11 0.00 0.00 -0.00 0.00 0.00 59.70 59.22 2kr4 h MET 24 Cb 1.17 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.80 2kr4 h MET 24 CO 0.98 0.82 0.00 0.25 -0.00 0.00 0.00 176.91 178.96 2kr4 n THR 25 N -3.70 0.00 -3.70 -0.10 -2.24 -1.26 -4.69 114.28 98.59 2kr4 n THR 25 Ca -0.02 0.00 -0.27 0.00 -2.27 0.00 0.00 64.05 61.48 2kr4 n THR 25 Cb 0.73 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.86 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 2.77 -4.74 3.42 8.00 -1.26 -4.85 116.55 119.89 2kr4 n ASP 26 Ca 0.00 -3.17 -0.41 0.00 0.71 0.00 0.00 54.79 51.92 2kr4 n ASP 26 Cb 0.00 -0.71 -0.03 0.00 -0.02 0.00 0.00 41.12 40.36 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 -1.58 4.46 -0.04 -0.24 0.04 -1.26 -1.55 135.00 134.84 2kr4 s PRO 27 Ca 0.30 1.97 0.02 0.00 0.04 0.00 0.00 61.00 63.32 2kr4 s PRO 27 Cb 0.02 -3.20 0.01 0.00 0.04 0.00 0.00 34.50 31.37 2kr4 s PRO 27 CO -0.13 -0.12 -0.07 0.08 0.04 0.00 0.00 177.00 176.79 2kr4 s VAL 28 N -0.25 0.71 0.06 -0.36 1.01 0.58 -0.73 120.40 121.44 2kr4 s VAL 28 Ca 0.53 -0.28 -0.19 0.00 0.00 0.00 0.00 61.98 62.04 2kr4 s VAL 28 Cb -0.35 -0.67 -0.07 0.00 0.00 0.00 0.00 36.38 35.30 2kr4 s VAL 28 CO 0.39 0.24 0.56 -0.60 0.00 0.00 0.00 175.10 175.70 2kr4 s ARG 29 N 0.51 4.20 0.28 2.72 3.52 0.32 -1.13 118.95 129.38 2kr4 s ARG 29 Ca -0.08 0.72 -0.00 0.00 -0.13 0.00 0.00 55.73 56.24 2kr4 s ARG 29 Cb -0.12 -3.25 -0.04 0.00 -1.56 0.00 0.00 34.95 29.99 2kr4 s ARG 29 CO 0.01 0.62 0.48 -0.51 -0.81 0.00 0.00 175.30 175.08 2kr4 s LEU 30 N -1.02 4.12 0.51 -0.88 2.01 0.21 -2.73 118.68 120.90 2kr4 s LEU 30 Ca 0.29 0.43 0.25 0.00 0.01 0.00 0.00 54.13 55.11 2kr4 s LEU 30 Cb -0.19 -3.25 1.36 0.00 0.01 0.00 0.00 46.19 44.12 2kr4 s LEU 30 CO 0.19 -0.18 2.05 1.55 1.01 0.00 0.00 176.35 180.96 2kr4 h PRO 31 N 1.30 0.00 0.00 1.29 0.13 -1.87 -1.52 132.00 131.33 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 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 2kr4 h PRO 31 CO 0.64 0.14 0.00 0.43 -0.23 0.00 0.00 178.00 178.98 2kr4 n SER 32 N -3.71 0.00 0.00 1.44 7.64 -1.26 -4.90 113.62 112.83 2kr4 n SER 32 Ca -0.02 -0.78 0.00 0.00 1.01 0.00 0.00 58.87 59.09 2kr4 n SER 32 Cb 0.25 -0.04 0.00 0.00 -1.01 0.00 0.00 64.21 63.42 2kr4 n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr4 n GLY 33 N 0.77 0.71 3.75 0.23 0.00 -0.57 -5.07 105.19 105.01 2kr4 n GLY 33 Ca 0.20 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.30 2.54 -0.04 2.61 2.01 -1.26 -4.81 115.64 114.39 2kr4 s THR 34 Ca 0.00 0.35 0.06 0.00 0.31 0.00 0.00 61.69 62.41 2kr4 s THR 34 Cb 0.00 -3.15 -0.02 0.00 0.01 0.00 0.00 72.50 69.35 2kr4 s THR 34 CO 0.00 -0.06 -0.23 -0.69 -0.69 0.00 0.00 174.62 172.94 2kr4 s VAL 35 N -1.54 2.25 0.19 3.82 1.01 -1.26 -0.62 120.40 124.25 2kr4 s VAL 35 Ca 0.77 -1.02 0.02 0.00 0.00 0.00 0.00 61.98 61.75 2kr4 s VAL 35 Cb -0.32 -1.81 -0.05 0.00 0.00 0.00 0.00 36.38 34.20 2kr4 s VAL 35 CO 0.35 0.58 0.01 -0.32 0.00 0.00 0.00 175.10 175.72 2kr4 s MET 36 N -0.42 1.18 0.23 2.72 0.00 -0.28 -4.97 119.30 117.76 2kr4 s MET 36 Ca 0.04 -1.58 -0.30 0.00 0.00 0.00 0.00 55.69 53.85 2kr4 s MET 36 Cb -0.12 -0.31 -0.09 0.00 0.00 0.00 0.00 34.83 34.31 2kr4 s MET 36 CO 0.01 -0.15 1.25 0.34 0.00 0.00 0.00 175.02 176.48 2kr4 s ASP 37 N -3.21 6.97 0.18 1.11 2.15 -1.26 -0.30 116.67 122.30 2kr4 s ASP 37 Ca 0.26 2.40 -0.19 0.00 0.43 0.00 0.00 52.55 55.45 2kr4 s ASP 37 Cb 0.06 -2.62 0.12 0.00 -0.30 0.00 0.00 42.92 40.18 2kr4 s ASP 37 CO 0.06 -0.44 1.62 -0.09 -0.17 0.00 0.00 175.17 176.15 2kr4 h ARG 38 N 4.76 -0.13 -0.41 4.34 2.43 -1.62 -1.91 114.38 121.84 2kr4 h ARG 38 Ca -0.46 0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 58.59 2kr4 h ARG 38 Cb 1.22 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 2kr4 h ARG 38 CO 0.73 -0.09 -0.27 0.77 -1.51 0.00 0.00 179.97 179.60 2kr4 h SER 39 N -0.14 0.89 -0.25 -3.80 0.02 -1.94 -2.18 113.55 106.15 2kr4 h SER 39 Ca 0.22 -0.35 -0.03 0.00 -0.84 0.00 0.00 61.79 60.79 2kr4 h SER 39 Cb 0.48 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.76 2kr4 h SER 39 CO -0.55 1.10 0.04 0.40 -1.14 0.00 0.00 176.83 176.68 2kr4 h ILE 40 N 0.74 1.23 -0.18 3.27 2.04 -1.91 -1.09 117.51 121.61 2kr4 h ILE 40 Ca 0.09 -0.78 -0.02 0.00 1.00 0.00 0.00 64.86 65.15 2kr4 h ILE 40 Cb 0.82 1.26 -0.01 0.00 -0.74 0.00 0.00 36.82 38.15 2kr4 h ILE 40 CO 0.07 0.25 0.03 -0.29 0.00 0.00 0.00 178.15 178.21 2kr4 h ILE 41 N 0.23 1.22 -0.16 -0.67 6.09 -1.31 -2.00 117.51 120.91 2kr4 h ILE 41 Ca 0.08 -0.70 -0.09 0.00 -1.37 0.00 0.00 64.86 62.78 2kr4 h ILE 41 Cb 0.33 1.33 -0.01 0.00 0.47 0.00 0.00 36.82 38.94 2kr4 h ILE 41 CO 0.01 0.22 -0.29 0.17 -3.07 0.00 0.00 178.15 175.18 2kr4 h LEU 42 N 0.10 0.31 -0.87 2.19 8.10 -1.41 -1.00 115.31 122.72 2kr4 h LEU 42 Ca 0.06 -0.10 -0.11 0.00 0.11 0.00 0.00 57.88 57.83 2kr4 h LEU 42 Cb 0.30 -0.08 -0.01 0.00 -0.44 0.00 0.00 40.66 40.42 2kr4 h LEU 42 CO 0.00 0.60 -0.41 -0.09 -4.11 0.00 0.00 178.44 174.43 2kr4 h ARG 43 N 0.27 0.32 -0.13 0.17 9.65 -1.13 -1.46 114.38 122.08 2kr4 h ARG 43 Ca 0.04 -0.16 -0.19 0.00 -1.10 0.00 0.00 59.98 58.58 2kr4 h ARG 43 Cb 0.65 -0.00 0.01 0.00 -1.39 0.00 0.00 29.97 29.24 2kr4 h ARG 43 CO 0.05 0.68 -0.65 1.25 2.80 0.00 0.00 179.97 184.10 2kr4 h HIS 44 N 0.27 0.90 -0.70 2.20 2.76 -0.96 -3.26 115.15 116.37 2kr4 h HIS 44 Ca 0.02 -0.40 0.04 0.00 -2.20 0.00 0.00 60.37 57.83 2kr4 h HIS 44 Cb 0.84 -0.14 -0.04 0.00 1.55 0.00 0.00 27.41 29.62 2kr4 h HIS 44 CO 0.02 1.21 0.46 -0.07 -1.30 0.00 0.00 177.93 178.25 2kr4 h LEU 45 N 0.34 0.71 -1.68 0.26 3.38 -1.09 -0.10 115.31 117.12 2kr4 h LEU 45 Ca -0.05 -0.01 0.04 0.00 0.09 0.00 0.00 57.88 57.96 2kr4 h LEU 45 Cb 1.29 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.86 2kr4 h LEU 45 CO 0.14 0.49 0.28 0.25 0.09 0.00 0.00 178.44 179.69 2kr4 h LEU 46 N 0.83 0.36 0.05 1.67 5.85 -1.32 -3.24 115.31 119.49 2kr4 h LEU 46 Ca 0.28 -0.00 -0.24 0.00 0.84 0.00 0.00 57.88 58.76 2kr4 h LEU 46 Cb 0.08 -0.08 -0.02 0.00 0.37 0.00 0.00 40.66 41.01 2kr4 h LEU 46 CO -0.08 0.24 -1.26 -1.13 -0.34 0.00 0.00 178.44 175.88 2kr4 h ASN 47 N 0.41 0.16 -4.59 1.25 -1.24 -1.28 -3.49 115.58 106.80 2kr4 h ASN 47 Ca 0.18 -0.71 -0.11 0.00 0.71 0.00 0.00 56.30 56.36 2kr4 h ASN 47 Cb 0.18 -0.05 -0.21 0.00 0.73 0.00 0.00 38.32 38.97 2kr4 h ASN 47 CO -0.04 1.52 -0.22 -0.44 -1.29 0.00 0.00 177.43 176.96 2kr4 s SER 48 N -6.86 -0.32 -1.54 1.15 0.01 -0.17 -5.07 113.70 100.90 2kr4 s SER 48 Ca -0.24 0.41 -0.09 0.00 1.31 0.00 0.00 55.95 57.33 2kr4 s SER 48 Cb 0.05 0.52 -0.09 0.00 0.21 0.00 0.00 66.02 66.71 2kr4 s SER 48 CO 0.67 -0.35 2.88 -0.81 0.41 0.00 0.00 173.24 176.04 2kr4 n PRO 49 N 1.81 3.52 -3.81 12.44 -0.04 -1.26 -3.71 135.00 143.95 2kr4 n PRO 49 Ca -0.18 -2.11 -0.09 0.00 -0.04 0.00 0.00 63.50 61.08 2kr4 n PRO 49 Cb 0.57 -2.76 -0.07 0.00 -0.04 0.00 0.00 33.50 31.20 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 2.30 0.13 0.38 0.52 -4.23 -1.24 -1.42 115.64 112.07 2kr4 s THR 50 Ca 0.67 -1.05 -0.27 0.00 -1.18 0.00 0.00 61.69 59.86 2kr4 s THR 50 Cb 0.17 -1.28 -0.09 0.00 1.34 0.00 0.00 72.50 72.64 2kr4 s THR 50 CO -0.06 -0.58 1.23 -0.62 -0.54 0.00 0.00 174.62 174.05 2kr4 s ASP 51 N -2.80 6.57 0.52 3.99 -1.08 -0.34 -4.46 116.67 119.07 2kr4 s ASP 51 Ca 0.04 2.50 0.34 0.00 -0.52 0.00 0.00 52.55 54.91 2kr4 s ASP 51 Cb 0.04 -2.63 1.54 0.00 -1.46 0.00 0.00 42.92 40.41 2kr4 s ASP 51 CO -0.11 -0.65 2.01 1.55 0.52 0.00 0.00 175.17 178.49 2kr4 h PRO 52 N 2.90 0.00 0.00 4.34 0.13 -1.92 -2.82 132.00 134.63 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 0.63 0.00 -0.61 1.19 -0.23 0.00 0.00 178.00 178.98 2kr4 n PHE 53 N -2.91 0.00 -0.00 1.56 3.72 -1.26 -4.84 117.46 113.73 2kr4 n PHE 53 Ca -0.00 0.00 -0.05 0.00 -0.05 0.00 0.00 57.45 57.35 2kr4 n PHE 53 Cb 0.23 0.00 -0.12 0.00 -0.94 0.00 0.00 39.48 38.65 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 -1.58 0.84 -0.76 4.37 3.02 -1.26 -4.99 115.26 114.92 2kr4 n ASN 54 Ca 0.00 0.39 -0.10 0.00 -0.03 0.00 0.00 54.58 54.84 2kr4 n ASN 54 Cb 0.31 0.06 -0.04 0.00 -0.61 0.00 0.00 39.78 39.49 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 -2.97 -1.55 -1.58 3.52 3.00 -1.06 -4.98 116.66 111.03 2kr4 n ARG 55 Ca -0.14 0.82 -0.35 0.00 -0.01 0.00 0.00 57.85 58.17 2kr4 n ARG 55 Cb 0.97 -5.15 0.08 0.00 0.00 0.00 0.00 32.46 28.36 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 -2.74 2.33 0.35 5.56 -2.07 -1.26 -4.67 119.66 117.15 2kr4 s GLN 56 Ca 0.00 1.89 -0.28 0.00 -1.82 0.00 0.00 55.36 55.15 2kr4 s GLN 56 Cb 0.00 -1.84 -0.10 0.00 -1.09 0.00 0.00 33.01 29.98 2kr4 s GLN 56 CO 0.00 -1.72 1.32 -1.64 -1.32 0.00 0.00 175.29 171.93 2kr4 s MET 57 N -3.67 4.25 -0.15 9.60 -1.94 -1.26 -1.20 119.30 124.93 2kr4 s MET 57 Ca 0.78 2.23 -0.12 0.00 -1.71 0.00 0.00 55.69 56.87 2kr4 s MET 57 Cb -0.32 -3.00 0.04 0.00 2.01 0.00 0.00 34.83 33.56 2kr4 s MET 57 CO 0.42 -0.28 0.39 -1.17 -0.01 0.00 0.00 175.02 174.37 2kr4 s LEU 58 N -1.95 0.39 0.09 -0.03 1.98 -0.51 -4.78 118.68 113.87 2kr4 s LEU 58 Ca 0.51 0.80 0.06 0.00 -2.89 0.00 0.00 54.13 52.60 2kr4 s LEU 58 Cb -0.40 1.32 -0.03 0.00 0.66 0.00 0.00 46.19 47.74 2kr4 s LEU 58 CO 0.53 -0.15 -0.15 -0.89 -1.89 0.00 0.00 176.35 173.81 2kr4 s THR 59 N 0.47 1.22 0.47 3.68 2.01 -1.26 -3.67 115.64 118.56 2kr4 s THR 59 Ca -0.02 -1.45 0.17 0.00 0.31 0.00 0.00 61.69 60.70 2kr4 s THR 59 Cb -0.04 -1.25 0.34 0.00 0.01 0.00 0.00 72.50 71.56 2kr4 s THR 59 CO -0.02 -0.28 2.00 -0.33 -0.69 0.00 0.00 174.62 175.30 2kr4 h GLU 60 N 4.03 0.24 0.00 4.92 5.08 -1.99 -1.53 114.58 125.32 2kr4 h GLU 60 Ca -0.41 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 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 0.43 0.16 0.00 0.77 -1.00 0.00 0.00 179.01 179.37 2kr4 h SER 61 N 0.24 0.00 0.56 1.42 0.02 -2.04 -2.83 113.55 110.92 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 0.62 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.16 2kr4 h SER 61 CO -0.05 0.00 -0.37 0.23 -1.14 0.00 0.00 176.83 175.50 2kr4 n MET 62 N -2.63 0.11 -2.84 3.45 2.81 -0.58 -4.94 117.12 112.51 2kr4 n MET 62 Ca -0.00 -0.06 -0.32 0.00 -1.81 0.00 0.00 57.70 55.51 2kr4 n MET 62 Cb 0.18 -1.50 -0.05 0.00 -0.71 0.00 0.00 33.22 31.13 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 -2.93 3.90 -0.27 4.03 1.43 -1.07 -4.03 118.68 119.74 2kr4 s LEU 63 Ca 0.14 1.46 -0.03 0.00 -1.03 0.00 0.00 54.13 54.66 2kr4 s LEU 63 Cb 0.18 -4.32 0.15 0.00 0.03 0.00 0.00 46.19 42.24 2kr4 s LEU 63 CO 0.64 -0.36 0.52 -0.70 0.23 0.00 0.00 176.35 176.68 2kr4 s GLU 64 N -3.39 0.48 0.32 1.70 2.12 -1.11 -4.97 118.70 113.84 2kr4 s GLU 64 Ca 0.57 0.93 -0.29 0.00 0.36 0.00 0.00 54.97 56.55 2kr4 s GLU 64 Cb -0.10 0.27 -0.12 0.00 0.26 0.00 0.00 34.13 34.44 2kr4 s GLU 64 CO 0.21 -0.53 1.42 -2.30 -0.54 0.00 0.00 175.26 173.52 2kr4 n PRO 65 N 5.41 2.35 -3.22 4.30 -0.02 -1.26 -0.52 135.00 142.04 2kr4 n PRO 65 Ca -0.04 0.83 -0.42 0.00 -2.02 0.00 0.00 63.50 61.85 2kr4 n PRO 65 Cb 0.50 -2.50 -0.08 0.00 -0.02 0.00 0.00 33.50 31.40 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 -0.65 4.98 0.07 -1.45 1.01 0.10 -4.85 120.40 119.61 2kr4 s VAL 66 Ca 0.59 0.16 -0.09 0.00 0.00 0.00 0.00 61.98 62.65 2kr4 s VAL 66 Cb -0.55 -4.03 -0.29 0.00 0.00 0.00 0.00 36.38 31.51 2kr4 s VAL 66 CO 0.57 -0.34 1.13 1.55 0.00 0.00 0.00 175.10 178.01 2kr4 h PRO 67 N 8.61 0.42 0.00 2.72 0.13 -1.93 -3.05 132.00 138.89 2kr4 h PRO 67 Ca -0.27 -0.64 -0.06 0.00 -0.87 0.00 0.00 66.00 64.17 2kr4 h PRO 67 Cb 1.12 0.22 -0.01 0.00 0.13 0.00 0.00 31.00 32.46 2kr4 h PRO 67 CO 0.80 1.28 -0.27 1.05 -0.23 0.00 0.00 178.00 180.63 2kr4 h GLU 68 N 0.15 0.00 0.18 0.86 4.11 -1.99 -0.50 114.58 117.39 2kr4 h GLU 68 Ca -0.16 0.00 -0.25 0.00 0.07 0.00 0.00 59.36 59.01 2kr4 h GLU 68 Cb 1.94 0.00 0.03 0.00 0.50 0.00 0.00 28.75 31.22 2kr4 h GLU 68 CO 0.22 0.27 -1.13 -0.07 0.07 0.00 0.00 179.01 178.37 2kr4 h LEU 69 N 0.00 0.61 -0.69 3.06 3.38 -1.99 -3.17 115.31 116.51 2kr4 h LEU 69 Ca -0.00 -0.94 -0.09 0.00 0.09 0.00 0.00 57.88 56.94 2kr4 h LEU 69 Cb 0.51 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.04 2kr4 h LEU 69 CO 0.04 1.54 0.02 0.50 0.09 0.00 0.00 178.44 180.63 2kr4 h LYS 70 N -0.16 1.04 -0.07 1.13 3.64 -1.36 0.91 116.57 121.69 2kr4 h LYS 70 Ca -0.20 -0.31 -0.10 0.00 -1.27 0.00 0.00 60.65 58.77 2kr4 h LYS 70 Cb 1.86 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 33.56 2kr4 h LYS 70 CO 0.19 1.00 -0.40 0.93 -2.27 0.00 0.00 179.45 178.90 2kr4 h GLU 71 N 0.95 0.15 -0.15 1.90 4.39 -1.27 -2.13 114.58 118.42 2kr4 h GLU 71 Ca 0.18 -0.07 -0.22 0.00 0.34 0.00 0.00 59.36 59.59 2kr4 h GLU 71 Cb 0.52 -0.00 0.01 0.00 -0.10 0.00 0.00 28.75 29.18 2kr4 h GLU 71 CO 0.03 0.53 -0.76 1.96 -1.16 0.00 0.00 179.01 179.60 2kr4 h GLN 72 N 0.13 0.78 -0.02 2.33 4.20 -1.43 -3.09 115.11 118.02 2kr4 h GLN 72 Ca 0.01 -0.64 0.01 0.00 0.06 0.00 0.00 58.65 58.09 2kr4 h GLN 72 Cb 0.76 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.67 2kr4 h GLN 72 CO 0.06 1.25 -0.03 0.82 -0.67 0.00 0.00 178.83 180.25 2kr4 h ILE 73 N 0.51 0.92 -0.15 2.54 2.04 -0.67 -0.89 117.51 121.80 2kr4 h ILE 73 Ca -0.05 0.00 -0.08 0.00 1.00 0.00 0.00 64.86 65.73 2kr4 h ILE 73 Cb 1.39 0.92 -0.01 0.00 -0.74 0.00 0.00 36.82 38.38 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 -0.05 0.28 -0.28 2.37 -0.00 -1.51 -0.09 115.11 115.84 2kr4 h GLN 74 Ca 0.02 -0.09 -0.08 0.00 -0.00 0.00 0.00 58.65 58.49 2kr4 h GLN 74 Cb 0.07 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 27.52 2kr4 h GLN 74 CO -0.04 0.51 -0.15 0.00 -0.00 0.00 0.00 178.83 179.14 2kr4 h ALA 75 N 1.50 0.40 -0.58 0.06 0.00 -1.43 -2.28 119.26 116.93 2kr4 h ALA 75 Ca 0.04 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.59 2kr4 h ALA 75 Cb 0.58 -0.09 -0.03 0.00 0.00 0.00 0.00 17.79 18.25 2kr4 h ALA 75 CO 0.04 0.29 0.24 2.35 0.00 0.00 0.00 179.25 182.18 2kr4 h TRP 76 N 0.34 0.86 -0.99 0.00 7.01 -0.82 -1.12 115.95 121.22 2kr4 h TRP 76 Ca 0.06 -0.06 0.04 0.00 2.11 0.00 0.00 58.89 61.04 2kr4 h TRP 76 Cb 0.68 -0.26 -0.06 0.00 -2.10 0.00 0.00 29.16 27.42 2kr4 h TRP 76 CO 0.06 0.68 0.65 0.52 -2.79 0.00 0.00 178.44 177.57 2kr4 h MET 77 N 0.79 1.20 -0.28 2.65 2.86 -1.04 -1.15 114.93 119.97 2kr4 h MET 77 Ca 0.19 -0.07 -0.03 0.00 -2.06 0.00 0.00 59.70 57.73 2kr4 h MET 77 Cb 0.18 -0.27 -0.01 0.00 0.06 0.00 0.00 31.60 31.55 2kr4 h MET 77 CO -0.02 0.80 0.07 -0.09 1.06 0.00 0.00 176.91 178.72 2kr4 h ARG 78 N 1.24 0.44 -0.60 1.72 2.43 -1.08 -3.16 114.38 115.38 2kr4 h ARG 78 Ca 0.40 -0.11 -0.02 0.00 -0.81 0.00 0.00 59.98 59.45 2kr4 h ARG 78 Cb 0.03 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.50 2kr4 h ARG 78 CO -0.13 0.53 0.30 0.93 -1.51 0.00 0.00 179.97 180.09 2kr4 h GLU 79 N 0.28 0.84 0.00 0.20 5.08 -0.73 -2.47 114.58 117.77 2kr4 h GLU 79 Ca 0.09 -0.10 0.00 0.00 -1.00 0.00 0.00 59.36 58.35 2kr4 h GLU 79 Cb 0.29 -0.16 0.00 0.00 0.50 0.00 0.00 28.75 29.37 2kr4 h GLU 79 CO 0.00 0.64 0.00 1.63 -1.00 0.00 0.00 179.01 180.28 2kr4 n LYS 80 N -4.37 0.03 0.08 2.33 4.76 -0.48 -1.46 118.16 119.07 2kr4 n LYS 80 Ca 0.05 0.42 0.13 0.00 -2.87 0.00 0.00 58.31 56.04 2kr4 n LYS 80 Cb 0.12 -1.59 0.34 0.00 -1.84 0.00 0.00 35.03 32.06 2kr4 n LYS 80 CO 0.00 0.00 0.00 0.94 -1.37 0.00 0.00 177.40 176.97 2kr4 n GLN 81 N -1.66 0.25 0.00 1.97 7.27 -0.93 -4.37 117.38 119.91 2kr4 n GLN 81 Ca 0.01 0.16 0.06 0.00 0.07 0.00 0.00 57.00 57.31 2kr4 n GLN 81 Cb 0.08 -1.75 0.33 0.00 2.41 0.00 0.00 30.24 31.32 2kr4 n GLN 81 CO 0.00 0.00 0.00 -1.13 0.07 0.00 0.00 177.06 176.00 2kr4 n SER 82 N -2.16 0.00 0.19 1.69 3.41 -0.53 -2.12 113.62 114.10 2kr4 n SER 82 Ca 0.05 0.05 0.04 0.00 -0.26 0.00 0.00 58.87 58.75 2kr4 n SER 82 Cb 0.43 -0.26 0.39 0.00 -0.26 0.00 0.00 64.21 64.51 2kr4 n SER 82 CO 0.00 0.00 0.00 0.77 -0.16 0.00 0.00 175.04 175.65 2kr4 h SER 83 N 0.00 0.00 0.00 4.04 4.64 -1.81 -3.47 113.55 116.95 2kr4 h SER 83 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2kr4 h SER 83 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 2kr4 h SER 83 CO 0.00 0.35 0.00 -0.67 -0.87 0.00 0.00 176.83 175.64 2kr4 n ASP 84 N -3.97 0.00 0.00 4.97 -0.08 -0.90 -5.26 116.55 111.31 2kr4 n ASP 84 Ca -0.02 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.26 2kr4 n ASP 84 Cb 0.40 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.86 2kr4 n ASP 84 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32