#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 0.50 0.20 -1.23 0.00 -1.26 -4.95 105.19 98.45 2kr4 n GLY 2 Ca 0.00 -0.31 0.14 0.00 0.00 0.00 0.00 46.02 45.85 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 0.00 0.00 1.32 1.61 0.02 -2.09 -2.34 113.55 112.07 2kr4 h SER 3 Ca -0.03 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 2kr4 h SER 3 Cb 0.22 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.76 2kr4 h SER 3 CO 0.04 0.00 0.00 0.00 -1.14 0.00 0.00 176.83 175.73 2kr4 n ALA 4 N -1.89 2.22 -2.37 3.77 0.00 -1.26 -4.89 120.51 116.09 2kr4 n ALA 4 Ca 0.01 -0.02 -0.27 0.00 0.00 0.00 0.00 53.44 53.15 2kr4 n ALA 4 Cb 0.21 -1.46 -0.01 0.00 0.00 0.00 0.00 19.45 18.19 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 -3.11 3.58 0.27 0.00 2.02 -0.88 -4.92 118.70 115.66 2kr4 s GLU 5 Ca 0.10 0.11 0.12 0.00 0.02 0.00 0.00 54.97 55.32 2kr4 s GLU 5 Cb 0.13 -2.47 -0.05 0.00 0.10 0.00 0.00 34.13 31.84 2kr4 s GLU 5 CO 0.56 -0.06 -0.20 0.42 0.02 0.00 0.00 175.26 176.01 2kr4 s ILE 6 N -2.52 2.40 -0.65 -1.63 -1.09 -1.26 -5.09 121.20 111.36 2kr4 s ILE 6 Ca 0.46 -2.38 -0.27 0.00 -2.23 0.00 0.00 60.65 56.23 2kr4 s ILE 6 Cb -0.10 -2.27 -0.01 0.00 -1.58 0.00 0.00 42.46 38.50 2kr4 s ILE 6 CO 0.39 -0.41 1.72 -0.62 -1.23 0.00 0.00 174.94 174.79 2kr4 s ASP 7 N -3.47 5.49 -0.03 3.58 2.15 -1.26 -4.89 116.67 118.25 2kr4 s ASP 7 Ca 0.29 0.13 0.04 0.00 0.43 0.00 0.00 52.55 53.44 2kr4 s ASP 7 Cb -0.05 -2.54 0.17 0.00 -0.30 0.00 0.00 42.92 40.20 2kr4 s ASP 7 CO 0.14 -2.25 0.97 -1.22 -0.17 0.00 0.00 175.17 172.64 2kr4 n TYR 8 N 11.93 0.34 0.28 -5.34 4.01 -1.26 -3.98 117.16 123.14 2kr4 n TYR 8 Ca 0.16 -0.14 0.18 0.00 -0.16 0.00 0.00 57.90 57.95 2kr4 n TYR 8 Cb 0.51 -0.09 0.98 0.00 -0.31 0.00 0.00 39.34 40.43 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 0.96 0.00 0.49 7.72 0.02 -1.94 -1.62 113.55 119.17 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 0.51 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.05 2kr4 h SER 9 CO 0.05 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.07 2kr4 n ASP 10 N -2.77 0.00 -4.74 3.07 2.03 -1.26 -4.93 116.55 107.96 2kr4 n ASP 10 Ca -0.02 0.03 -0.36 0.00 0.52 0.00 0.00 54.79 54.95 2kr4 n ASP 10 Cb 0.07 -0.31 0.06 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 -2.63 2.41 0.69 -1.67 0.00 -0.61 -5.01 121.76 114.94 2kr4 s ALA 11 Ca 0.21 1.13 -0.14 0.00 0.00 0.00 0.00 51.96 53.16 2kr4 s ALA 11 Cb 0.16 -3.52 0.02 0.00 0.00 0.00 0.00 23.12 19.77 2kr4 s ALA 11 CO 0.36 -1.48 1.10 -1.25 0.00 0.00 0.00 175.76 174.49 2kr4 s PRO 12 N -3.40 2.65 0.57 0.00 0.04 -1.26 -4.92 135.00 128.69 2kr4 s PRO 12 Ca 0.81 1.31 0.32 0.00 0.04 0.00 0.00 61.00 63.48 2kr4 s PRO 12 Cb -0.35 -1.94 1.75 0.00 0.04 0.00 0.00 34.50 34.00 2kr4 s PRO 12 CO 0.38 -1.36 2.18 0.22 0.04 0.00 0.00 177.00 178.47 2kr4 h ASP 13 N -0.32 0.00 1.08 6.66 3.58 -1.95 -2.05 116.42 123.42 2kr4 h ASP 13 Ca -0.46 0.00 -0.01 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 0.53 0.05 -0.03 1.05 -2.88 0.00 0.00 179.24 177.96 2kr4 h GLU 14 N 0.00 0.00 0.00 0.28 4.11 -2.03 -2.99 114.58 113.95 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 0.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.42 2kr4 h GLU 14 CO 0.01 0.03 -1.07 1.19 0.07 0.00 0.00 179.01 179.24 2kr4 n PHE 15 N -3.14 0.01 -3.80 2.06 3.72 -0.78 -4.97 117.46 110.56 2kr4 n PHE 15 Ca 0.01 0.00 -0.37 0.00 -0.05 0.00 0.00 57.45 57.04 2kr4 n PHE 15 Cb 0.34 -0.09 -0.06 0.00 -0.94 0.00 0.00 39.48 38.73 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 -3.06 3.61 0.09 -1.08 0.52 -1.13 -2.28 118.95 115.62 2kr4 s ARG 16 Ca 0.06 -0.07 -0.30 0.00 -0.52 0.00 0.00 55.73 54.91 2kr4 s ARG 16 Cb 0.16 -3.23 -0.05 0.00 0.52 0.00 0.00 34.95 32.35 2kr4 s ARG 16 CO 0.86 0.69 1.01 0.34 0.02 0.00 0.00 175.30 178.23 2kr4 s ASP 17 N -0.82 7.38 0.08 0.23 -1.08 -0.76 -4.93 116.67 116.77 2kr4 s ASP 17 Ca 0.15 1.83 0.20 0.00 -0.52 0.00 0.00 52.55 54.21 2kr4 s ASP 17 Cb -0.12 -2.58 0.82 0.00 -1.46 0.00 0.00 42.92 39.57 2kr4 s ASP 17 CO 0.04 -0.18 1.62 -0.81 0.52 0.00 0.00 175.17 176.36 2kr4 n PRO 18 N 3.14 0.06 -0.04 4.34 -0.04 -1.26 -0.82 135.00 140.38 2kr4 n PRO 18 Ca 0.04 0.25 -0.00 0.00 -0.04 0.00 0.00 63.50 63.75 2kr4 n PRO 18 Cb 0.49 -1.61 -0.00 0.00 -0.04 0.00 0.00 33.50 32.34 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 -0.01 0.00 1.53 5.85 -1.98 -3.41 115.31 117.29 2kr4 h LEU 19 Ca 0.00 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.72 2kr4 h LEU 19 Cb 0.35 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.38 2kr4 h LEU 19 CO 0.00 0.45 -0.48 0.24 -0.34 0.00 0.00 178.44 178.31 2kr4 h MET 20 N -0.93 0.00 0.00 1.25 2.86 -1.98 -3.48 114.93 112.66 2kr4 h MET 20 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2kr4 h MET 20 Cb 0.01 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.67 2kr4 h MET 20 CO 0.00 0.00 0.00 -3.47 1.06 0.00 0.00 176.91 174.50 2kr4 n ASP 21 N -2.65 0.00 -4.92 1.22 2.03 0.00 -5.01 116.55 107.22 2kr4 n ASP 21 Ca 0.03 0.00 -0.27 0.00 0.52 0.00 0.00 54.79 55.07 2kr4 n ASP 21 Cb 0.51 -0.64 -0.02 0.00 -0.72 0.00 0.00 41.12 40.25 2kr4 n ASP 21 CO 0.00 0.00 0.00 0.42 -1.92 0.00 0.00 177.20 175.70 2kr4 s THR 22 N -3.07 5.08 -0.09 5.18 -4.23 -1.26 -4.71 115.64 112.54 2kr4 s THR 22 Ca 0.00 -0.16 -0.29 0.00 -1.18 0.00 0.00 61.69 60.05 2kr4 s THR 22 Cb 0.00 -3.77 -0.06 0.00 1.34 0.00 0.00 72.50 70.01 2kr4 s THR 22 CO 0.00 -0.38 1.88 -0.22 -0.54 0.00 0.00 174.62 175.37 2kr4 s LEU 23 N -3.76 4.08 0.19 4.79 0.20 -1.26 -1.83 118.68 121.09 2kr4 s LEU 23 Ca 0.42 2.18 -0.05 0.00 0.69 0.00 0.00 54.13 57.37 2kr4 s LEU 23 Cb -0.10 -3.53 0.12 0.00 -0.43 0.00 0.00 46.19 42.25 2kr4 s LEU 23 CO 0.32 -1.27 1.56 0.00 -0.29 0.00 0.00 176.35 176.67 2kr4 h MET 24 N 11.40 0.74 0.00 1.98 -0.00 -1.81 -3.47 114.93 123.76 2kr4 h MET 24 Ca -0.42 -0.36 0.00 0.00 -0.00 0.00 0.00 59.70 58.92 2kr4 h MET 24 Cb 1.21 -0.00 0.00 0.00 -0.00 0.00 0.00 31.60 32.81 2kr4 h MET 24 CO 0.96 0.98 0.00 0.25 -0.00 0.00 0.00 176.91 179.10 2kr4 n THR 25 N -4.06 0.00 -3.82 -0.10 -2.24 -1.26 -4.72 114.28 98.09 2kr4 n THR 25 Ca -0.01 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.48 2kr4 n THR 25 Cb 0.51 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.63 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 0.14 3.22 -4.73 3.42 8.00 -1.26 -4.85 116.55 120.48 2kr4 n ASP 26 Ca 0.00 -3.25 -0.41 0.00 0.71 0.00 0.00 54.79 51.84 2kr4 n ASP 26 Cb 0.00 -0.77 -0.04 0.00 -0.02 0.00 0.00 41.12 40.30 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 -1.62 4.52 -0.07 -0.24 0.04 -1.26 -1.59 135.00 134.78 2kr4 s PRO 27 Ca 0.27 1.77 0.02 0.00 0.04 0.00 0.00 61.00 63.10 2kr4 s PRO 27 Cb -0.02 -3.29 0.02 0.00 0.04 0.00 0.00 34.50 31.25 2kr4 s PRO 27 CO -0.15 -0.06 -0.11 0.08 0.04 0.00 0.00 177.00 176.80 2kr4 s VAL 28 N 0.16 1.08 0.02 -0.36 1.01 0.34 -1.62 120.40 121.04 2kr4 s VAL 28 Ca 0.53 -0.43 -0.19 0.00 0.00 0.00 0.00 61.98 61.89 2kr4 s VAL 28 Cb -0.30 -1.01 -0.06 0.00 0.00 0.00 0.00 36.38 35.00 2kr4 s VAL 28 CO 0.34 0.35 0.54 -0.60 0.00 0.00 0.00 175.10 175.73 2kr4 s ARG 29 N 0.86 4.20 0.39 2.72 3.52 0.32 -1.52 118.95 129.44 2kr4 s ARG 29 Ca -0.11 0.66 0.01 0.00 -0.13 0.00 0.00 55.73 56.16 2kr4 s ARG 29 Cb -0.15 -3.29 -0.02 0.00 -1.56 0.00 0.00 34.95 29.94 2kr4 s ARG 29 CO 0.01 0.52 0.59 -0.51 -0.81 0.00 0.00 175.30 175.11 2kr4 s LEU 30 N -0.67 3.85 0.57 -0.88 2.01 0.11 -1.95 118.68 121.72 2kr4 s LEU 30 Ca 0.28 0.31 0.33 0.00 0.01 0.00 0.00 54.13 55.06 2kr4 s LEU 30 Cb -0.18 -3.19 1.71 0.00 0.01 0.00 0.00 46.19 44.54 2kr4 s LEU 30 CO 0.17 -0.49 2.15 1.55 1.01 0.00 0.00 176.35 180.74 2kr4 h PRO 31 N 0.61 0.00 -0.00 1.29 0.13 -1.89 -1.37 132.00 130.78 2kr4 h PRO 31 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 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 0.59 0.06 -0.00 -1.13 -0.23 0.00 0.00 178.00 177.29 2kr4 n SER 32 N -3.45 0.00 0.00 1.44 3.41 -1.26 -4.93 113.62 108.83 2kr4 n SER 32 Ca -0.02 -0.35 0.00 0.00 -0.26 0.00 0.00 58.87 58.24 2kr4 n SER 32 Cb 0.19 -0.22 0.00 0.00 -0.26 0.00 0.00 64.21 63.92 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 1.22 1.24 3.75 5.00 0.00 -0.51 -5.06 105.19 110.82 2kr4 n GLY 33 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.75 2.61 -0.09 2.61 2.01 -1.26 -4.74 115.64 114.03 2kr4 s THR 34 Ca 0.00 0.38 0.03 0.00 0.31 0.00 0.00 61.69 62.40 2kr4 s THR 34 Cb 0.00 -3.14 0.01 0.00 0.01 0.00 0.00 72.50 69.38 2kr4 s THR 34 CO 0.00 -0.09 -0.17 -0.69 -0.69 0.00 0.00 174.62 172.98 2kr4 s VAL 35 N -1.61 1.54 0.21 3.82 1.01 -1.26 -0.71 120.40 123.41 2kr4 s VAL 35 Ca 0.77 -0.71 0.04 0.00 0.00 0.00 0.00 61.98 62.09 2kr4 s VAL 35 Cb -0.30 -1.37 -0.05 0.00 0.00 0.00 0.00 36.38 34.65 2kr4 s VAL 35 CO 0.34 0.45 -0.05 -0.04 0.00 0.00 0.00 175.10 175.80 2kr4 s MET 36 N 0.60 1.30 0.17 2.72 -1.94 -0.57 -4.93 119.30 116.65 2kr4 s MET 36 Ca -0.15 -1.63 -0.31 0.00 -1.71 0.00 0.00 55.69 51.89 2kr4 s MET 36 Cb -0.16 -0.73 -0.10 0.00 2.01 0.00 0.00 34.83 35.85 2kr4 s MET 36 CO 0.05 -0.02 1.56 0.34 -0.01 0.00 0.00 175.02 176.94 2kr4 s ASP 37 N -3.29 6.58 0.27 3.03 -1.08 -1.26 -0.51 116.67 120.41 2kr4 s ASP 37 Ca 0.25 2.63 -0.05 0.00 -0.52 0.00 0.00 52.55 54.87 2kr4 s ASP 37 Cb 0.04 -2.60 0.53 0.00 -1.46 0.00 0.00 42.92 39.44 2kr4 s ASP 37 CO 0.07 -0.82 1.61 -0.09 0.52 0.00 0.00 175.17 176.46 2kr4 h ARG 38 N 6.64 0.06 -0.03 4.34 2.43 -1.64 -1.68 114.38 124.51 2kr4 h ARG 38 Ca -0.43 -0.00 -0.12 0.00 -0.81 0.00 0.00 59.98 58.62 2kr4 h ARG 38 Cb 1.21 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.73 2kr4 h ARG 38 CO 0.90 0.04 -0.52 0.77 -1.51 0.00 0.00 179.97 179.65 2kr4 h SER 39 N 0.07 0.08 0.14 -3.80 0.02 -1.92 -2.40 113.55 105.73 2kr4 h SER 39 Ca 0.47 -0.04 -0.22 0.00 -0.84 0.00 0.00 61.79 61.17 2kr4 h SER 39 Cb 0.87 -0.02 0.02 0.00 0.14 0.00 0.00 62.40 63.41 2kr4 h SER 39 CO -0.78 0.59 -0.94 0.40 -1.14 0.00 0.00 176.83 174.96 2kr4 h ILE 40 N 0.06 1.44 -0.40 3.27 2.04 -1.73 -2.68 117.51 119.50 2kr4 h ILE 40 Ca -0.00 -2.49 -0.03 0.00 1.00 0.00 0.00 64.86 63.34 2kr4 h ILE 40 Cb 0.94 3.04 -0.02 0.00 -0.74 0.00 0.00 36.82 40.04 2kr4 h ILE 40 CO 0.07 0.72 0.12 -0.29 0.00 0.00 0.00 178.15 178.77 2kr4 h ILE 41 N -0.18 1.22 -0.16 -0.67 6.09 -1.39 -2.04 117.51 120.38 2kr4 h ILE 41 Ca -0.16 -0.72 -0.08 0.00 -1.37 0.00 0.00 64.86 62.53 2kr4 h ILE 41 Cb 1.71 0.94 -0.01 0.00 0.47 0.00 0.00 36.82 39.92 2kr4 h ILE 41 CO 0.18 0.25 -0.26 0.17 -3.07 0.00 0.00 178.15 175.42 2kr4 h LEU 42 N 0.50 0.30 -0.40 2.19 8.10 -1.54 -0.85 115.31 123.61 2kr4 h LEU 42 Ca 0.13 -0.09 -0.05 0.00 0.11 0.00 0.00 57.88 57.98 2kr4 h LEU 42 Cb 0.27 -0.08 -0.02 0.00 -0.44 0.00 0.00 40.66 40.39 2kr4 h LEU 42 CO -0.00 0.56 0.07 -0.09 -4.11 0.00 0.00 178.44 174.86 2kr4 h ARG 43 N 0.27 0.66 -0.43 0.17 2.43 -1.33 -1.53 114.38 114.62 2kr4 h ARG 43 Ca 0.04 -0.18 -0.09 0.00 -0.81 0.00 0.00 59.98 58.94 2kr4 h ARG 43 Cb 0.61 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 30.06 2kr4 h ARG 43 CO 0.04 0.71 -0.08 0.45 -1.51 0.00 0.00 179.97 179.58 2kr4 h HIS 44 N 0.52 0.92 -0.64 2.20 3.86 -1.09 -2.88 115.15 118.03 2kr4 h HIS 44 Ca 0.12 -0.19 0.01 0.00 -1.16 0.00 0.00 60.37 59.15 2kr4 h HIS 44 Cb 0.37 -0.23 -0.03 0.00 1.06 0.00 0.00 27.41 28.58 2kr4 h HIS 44 CO 0.03 0.92 0.43 -0.07 0.86 0.00 0.00 177.93 180.09 2kr4 h LEU 45 N 0.65 0.72 -1.19 2.43 3.38 -1.09 -0.02 115.31 120.20 2kr4 h LEU 45 Ca 0.11 -0.02 -0.05 0.00 0.09 0.00 0.00 57.88 58.01 2kr4 h LEU 45 Cb 0.61 -0.18 -0.02 0.00 0.09 0.00 0.00 40.66 41.16 2kr4 h LEU 45 CO 0.04 0.52 0.00 0.25 0.09 0.00 0.00 178.44 179.34 2kr4 h LEU 46 N 0.85 0.53 0.12 1.67 5.85 -1.18 -3.23 115.31 119.92 2kr4 h LEU 46 Ca 0.24 -0.10 -0.22 0.00 0.84 0.00 0.00 57.88 58.64 2kr4 h LEU 46 Cb -0.07 -0.14 0.02 0.00 0.37 0.00 0.00 40.66 40.85 2kr4 h LEU 46 CO -0.06 0.59 -0.91 -1.13 -0.34 0.00 0.00 178.44 176.59 2kr4 h ASN 47 N 0.54 0.60 -4.72 1.25 -0.73 -1.09 -3.49 115.58 107.93 2kr4 h ASN 47 Ca 0.11 -0.88 -0.01 0.00 1.87 0.00 0.00 56.30 57.39 2kr4 h ASN 47 Cb 0.34 -0.19 -0.20 0.00 0.27 0.00 0.00 38.32 38.54 2kr4 h ASN 47 CO 0.01 1.43 0.30 -0.44 -0.37 0.00 0.00 177.43 178.36 2kr4 s SER 48 N -7.07 -0.57 -1.43 1.15 0.01 -0.11 -5.08 113.70 100.60 2kr4 s SER 48 Ca -0.12 0.61 -0.13 0.00 1.31 0.00 0.00 55.95 57.62 2kr4 s SER 48 Cb 0.03 0.47 -0.03 0.00 0.21 0.00 0.00 66.02 66.70 2kr4 s SER 48 CO 0.86 -0.53 2.45 -0.81 0.41 0.00 0.00 173.24 175.62 2kr4 n PRO 49 N 0.84 2.99 -3.82 12.44 -0.04 -1.26 -3.67 135.00 142.47 2kr4 n PRO 49 Ca -0.16 -2.34 -0.11 0.00 -0.04 0.00 0.00 63.50 60.85 2kr4 n PRO 49 Cb 0.57 -3.05 -0.09 0.00 -0.04 0.00 0.00 33.50 30.90 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 3.01 0.09 0.34 0.52 -4.23 -1.24 -1.23 115.64 112.89 2kr4 s THR 50 Ca 0.55 -0.74 -0.29 0.00 -1.18 0.00 0.00 61.69 60.03 2kr4 s THR 50 Cb 0.15 -0.77 -0.10 0.00 1.34 0.00 0.00 72.50 73.11 2kr4 s THR 50 CO -0.06 -0.41 1.36 -0.62 -0.54 0.00 0.00 174.62 174.35 2kr4 s ASP 51 N -1.81 6.66 0.48 3.99 -1.08 -0.36 -4.45 116.67 120.11 2kr4 s ASP 51 Ca -0.08 2.78 0.25 0.00 -0.52 0.00 0.00 52.55 54.97 2kr4 s ASP 51 Cb -0.03 -2.65 1.22 0.00 -1.46 0.00 0.00 42.92 39.99 2kr4 s ASP 51 CO -0.01 -0.62 1.97 1.55 0.52 0.00 0.00 175.17 178.57 2kr4 h PRO 52 N 3.36 0.00 0.00 4.34 0.13 -1.93 -3.02 132.00 134.88 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 0.66 0.18 -0.96 1.19 -0.23 0.00 0.00 178.00 178.83 2kr4 n PHE 53 N -3.59 0.00 0.03 1.56 3.72 -1.26 -4.82 117.46 113.10 2kr4 n PHE 53 Ca -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.39 2kr4 n PHE 53 Cb 0.32 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 38.77 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 -2.42 0.79 -0.08 4.37 2.85 -1.26 -4.99 115.26 114.52 2kr4 n ASN 54 Ca 0.00 0.34 -0.01 0.00 -0.11 0.00 0.00 54.58 54.80 2kr4 n ASN 54 Cb 0.48 0.28 -0.00 0.00 1.24 0.00 0.00 39.78 41.78 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 -2.85 -1.04 -1.66 1.20 5.12 -1.14 -5.00 116.66 111.29 2kr4 n ARG 55 Ca -0.10 0.33 -0.38 0.00 -1.93 0.00 0.00 57.85 55.76 2kr4 n ARG 55 Cb 0.83 -4.14 0.04 0.00 -1.16 0.00 0.00 32.46 28.03 2kr4 n ARG 55 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 2kr4 n GLN 56 N -1.03 1.23 -2.07 5.56 10.64 -1.26 -4.66 117.38 125.78 2kr4 n GLN 56 Ca -0.01 0.46 -0.41 0.00 -1.83 0.00 0.00 57.00 55.21 2kr4 n GLN 56 Cb 0.28 -2.30 -0.02 0.00 -0.86 0.00 0.00 30.24 27.34 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 -2.72 4.30 -0.14 2.61 -1.94 -1.26 -1.22 119.30 118.93 2kr4 s MET 57 Ca 0.73 2.26 -0.14 0.00 -1.71 0.00 0.00 55.69 56.83 2kr4 s MET 57 Cb -0.44 -3.04 0.04 0.00 2.01 0.00 0.00 34.83 33.40 2kr4 s MET 57 CO 0.49 -0.25 0.39 -1.17 -0.01 0.00 0.00 175.02 174.47 2kr4 s LEU 58 N -1.87 0.50 0.07 -0.03 1.98 -0.36 -4.80 118.68 114.17 2kr4 s LEU 58 Ca 0.50 0.78 0.04 0.00 -2.89 0.00 0.00 54.13 52.56 2kr4 s LEU 58 Cb -0.40 1.35 -0.03 0.00 0.66 0.00 0.00 46.19 47.77 2kr4 s LEU 58 CO 0.54 -0.14 -0.11 -0.89 -1.89 0.00 0.00 176.35 173.85 2kr4 s THR 59 N 0.17 0.92 0.45 3.68 2.01 -1.26 -3.73 115.64 117.88 2kr4 s THR 59 Ca -0.00 -1.37 0.20 0.00 0.31 0.00 0.00 61.69 60.83 2kr4 s THR 59 Cb -0.03 -1.06 0.39 0.00 0.01 0.00 0.00 72.50 71.82 2kr4 s THR 59 CO 0.01 -0.38 1.89 -0.33 -0.69 0.00 0.00 174.62 175.12 2kr4 h GLU 60 N 4.09 0.30 0.00 4.92 5.08 -1.99 -1.30 114.58 125.69 2kr4 h GLU 60 Ca -0.38 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 57.96 2kr4 h GLU 60 Cb 1.19 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 30.38 2kr4 h GLU 60 CO 0.45 0.20 0.00 0.77 -1.00 0.00 0.00 179.01 179.42 2kr4 h SER 61 N 0.31 0.00 0.91 1.42 0.02 -2.04 -2.66 113.55 111.51 2kr4 h SER 61 Ca 0.42 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.37 2kr4 h SER 61 Cb 1.15 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.69 2kr4 h SER 61 CO -0.12 0.00 -0.34 0.23 -1.14 0.00 0.00 176.83 175.46 2kr4 n MET 62 N -2.60 0.15 -2.95 3.45 2.81 -0.49 -4.94 117.12 112.56 2kr4 n MET 62 Ca -0.00 0.07 -0.32 0.00 -1.81 0.00 0.00 57.70 55.63 2kr4 n MET 62 Cb 0.15 -1.62 -0.05 0.00 -0.71 0.00 0.00 33.22 30.98 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 -3.69 3.94 -0.23 4.03 1.43 -1.00 -3.99 118.68 119.16 2kr4 s LEU 63 Ca 0.10 1.34 -0.03 0.00 -1.03 0.00 0.00 54.13 54.51 2kr4 s LEU 63 Cb 0.15 -4.18 0.12 0.00 0.03 0.00 0.00 46.19 42.31 2kr4 s LEU 63 CO 0.65 -0.32 0.30 -0.70 0.23 0.00 0.00 176.35 176.51 2kr4 s GLU 64 N -3.33 0.28 -0.01 1.70 2.12 -0.82 -4.98 118.70 113.65 2kr4 s GLU 64 Ca 0.55 0.30 -0.33 0.00 0.36 0.00 0.00 54.97 55.85 2kr4 s GLU 64 Cb -0.10 -0.83 -0.11 0.00 0.26 0.00 0.00 34.13 33.35 2kr4 s GLU 64 CO 0.21 -0.70 1.87 -2.30 -0.54 0.00 0.00 175.26 173.80 2kr4 n PRO 65 N 5.34 2.42 -3.42 4.30 -0.02 -1.26 -0.52 135.00 141.83 2kr4 n PRO 65 Ca -0.04 0.88 -0.40 0.00 -2.02 0.00 0.00 63.50 61.92 2kr4 n PRO 65 Cb 0.49 -2.75 -0.09 0.00 -0.02 0.00 0.00 33.50 31.13 2kr4 n PRO 65 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2kr4 s VAL 66 N 3.66 5.19 0.08 -1.45 0.11 -0.64 -4.90 120.40 122.46 2kr4 s VAL 66 Ca 0.89 0.20 0.02 0.00 -2.93 0.00 0.00 61.98 60.15 2kr4 s VAL 66 Cb -0.60 -3.76 -0.25 0.00 -1.53 0.00 0.00 36.38 30.24 2kr4 s VAL 66 CO 0.46 0.01 1.16 1.55 -3.33 0.00 0.00 175.10 174.95 2kr4 h PRO 67 N 8.38 0.14 -0.85 1.54 0.13 -1.92 -3.08 132.00 136.33 2kr4 h PRO 67 Ca -0.31 -0.23 0.00 0.00 -0.87 0.00 0.00 66.00 64.59 2kr4 h PRO 67 Cb 1.15 0.09 -0.04 0.00 0.13 0.00 0.00 31.00 32.33 2kr4 h PRO 67 CO 0.66 1.08 0.53 1.05 -0.23 0.00 0.00 178.00 181.10 2kr4 h GLU 68 N 0.04 1.14 -0.33 0.86 4.11 -1.99 0.50 114.58 118.91 2kr4 h GLU 68 Ca -0.09 -0.09 -0.16 0.00 0.07 0.00 0.00 59.36 59.08 2kr4 h GLU 68 Cb 1.89 -0.25 -0.01 0.00 0.50 0.00 0.00 28.75 30.89 2kr4 h GLU 68 CO 0.16 0.79 -0.43 -0.07 0.07 0.00 0.00 179.01 179.53 2kr4 h LEU 69 N 1.16 0.91 -0.43 3.06 3.38 -1.98 -1.30 115.31 120.11 2kr4 h LEU 69 Ca 0.31 -0.43 -0.02 0.00 0.09 0.00 0.00 57.88 57.83 2kr4 h LEU 69 Cb -0.08 -0.26 -0.02 0.00 0.09 0.00 0.00 40.66 40.40 2kr4 h LEU 69 CO -0.06 1.21 0.20 0.50 0.09 0.00 0.00 178.44 180.38 2kr4 h LYS 70 N 0.68 0.63 -0.14 1.13 3.64 -1.36 0.56 116.57 121.71 2kr4 h LYS 70 Ca 0.05 -0.10 -0.09 0.00 -1.27 0.00 0.00 60.65 59.24 2kr4 h LYS 70 Cb 1.01 -0.11 -0.01 0.00 -0.41 0.00 0.00 32.23 32.70 2kr4 h LYS 70 CO 0.10 0.55 -0.30 0.93 -2.27 0.00 0.00 179.45 178.46 2kr4 h GLU 71 N 0.56 0.27 -0.18 1.90 5.08 -0.89 -1.43 114.58 119.89 2kr4 h GLU 71 Ca 0.15 -0.10 -0.17 0.00 -1.00 0.00 0.00 59.36 58.23 2kr4 h GLU 71 Cb 0.14 -0.02 0.01 0.00 0.50 0.00 0.00 28.75 29.38 2kr4 h GLU 71 CO -0.02 0.55 -0.57 1.96 -1.00 0.00 0.00 179.01 179.93 2kr4 h GLN 72 N 0.24 0.71 0.00 2.33 4.20 -1.03 -3.06 115.11 118.50 2kr4 h GLN 72 Ca 0.03 -0.52 -0.00 0.00 0.06 0.00 0.00 58.65 58.23 2kr4 h GLN 72 Cb 0.65 0.09 0.00 0.00 0.30 0.00 0.00 27.48 28.52 2kr4 h GLN 72 CO 0.05 1.14 -0.00 0.82 -0.67 0.00 0.00 178.83 180.17 2kr4 h ILE 73 N 0.41 1.03 -0.14 2.54 2.04 -0.68 -2.05 117.51 120.66 2kr4 h ILE 73 Ca -0.02 -0.08 -0.06 0.00 1.00 0.00 0.00 64.86 65.70 2kr4 h ILE 73 Cb 1.19 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 38.34 2kr4 h ILE 73 CO 0.12 0.02 -0.20 0.06 0.00 0.00 0.00 178.15 178.16 2kr4 h GLN 74 N -0.03 0.23 -0.43 2.37 -0.00 -1.37 0.43 115.11 116.30 2kr4 h GLN 74 Ca -0.00 -0.06 -0.10 0.00 -0.00 0.00 0.00 58.65 58.49 2kr4 h GLN 74 Cb 0.03 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.47 2kr4 h GLN 74 CO 0.00 0.42 -0.11 0.00 -0.00 0.00 0.00 178.83 179.14 2kr4 h ALA 75 N 1.59 0.60 -0.47 0.06 0.00 -1.44 -0.87 119.26 118.72 2kr4 h ALA 75 Ca 0.04 -0.33 -0.10 0.00 0.00 0.00 0.00 54.91 54.52 2kr4 h ALA 75 Cb 0.47 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.10 2kr4 h ALA 75 CO 0.03 0.49 -0.09 2.35 0.00 0.00 0.00 179.25 182.03 2kr4 h TRP 76 N 0.67 1.00 -0.68 0.00 7.01 -0.88 -1.63 115.95 121.43 2kr4 h TRP 76 Ca 0.11 -0.21 -0.01 0.00 2.11 0.00 0.00 58.89 60.89 2kr4 h TRP 76 Cb 0.65 -0.25 -0.03 0.00 -2.10 0.00 0.00 29.16 27.43 2kr4 h TRP 76 CO 0.05 0.97 0.40 0.52 -2.79 0.00 0.00 178.44 177.59 2kr4 h MET 77 N 0.74 0.94 -0.86 2.65 2.86 -0.91 -1.40 114.93 118.94 2kr4 h MET 77 Ca 0.12 -0.09 0.03 0.00 -2.06 0.00 0.00 59.70 57.70 2kr4 h MET 77 Cb 0.63 -0.19 -0.05 0.00 0.06 0.00 0.00 31.60 32.05 2kr4 h MET 77 CO 0.04 0.68 0.56 -0.09 1.06 0.00 0.00 176.91 179.16 2kr4 h ARG 78 N 0.93 1.06 -0.74 1.72 2.43 -1.02 -0.29 114.38 118.47 2kr4 h ARG 78 Ca 0.24 -0.06 -0.06 0.00 -0.81 0.00 0.00 59.98 59.29 2kr4 h ARG 78 Cb -0.01 -0.24 -0.03 0.00 -0.42 0.00 0.00 29.97 29.27 2kr4 h ARG 78 CO -0.04 0.70 0.24 1.49 -1.51 0.00 0.00 179.97 180.84 2kr4 h GLU 79 N 1.09 1.15 -0.53 0.20 4.81 -0.86 -0.17 114.58 120.27 2kr4 h GLU 79 Ca 0.34 -0.24 -0.10 0.00 -0.13 0.00 0.00 59.36 59.23 2kr4 h GLU 79 Cb -0.00 -0.17 -0.02 0.00 0.63 0.00 0.00 28.75 29.19 2kr4 h GLU 79 CO -0.11 0.97 -0.08 0.87 -0.73 0.00 0.00 179.01 179.93 2kr4 h LYS 80 N 1.10 0.97 -0.29 1.92 1.79 -0.79 -3.14 116.57 118.14 2kr4 h LYS 80 Ca 0.24 -0.34 -0.13 0.00 -2.18 0.00 0.00 60.65 58.24 2kr4 h LYS 80 Cb 0.30 -0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 30.86 2kr4 h LYS 80 CO -0.01 1.01 -0.36 1.96 -1.08 0.00 0.00 179.45 180.97 2kr4 h GLN 81 N 0.87 0.65 0.00 3.15 4.20 -0.86 -3.47 115.11 119.65 2kr4 h GLN 81 Ca 0.14 -0.31 0.00 0.00 0.06 0.00 0.00 58.65 58.54 2kr4 h GLN 81 Cb 0.63 -0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.40 2kr4 h GLN 81 CO 0.04 0.91 0.00 0.45 -0.67 0.00 0.00 178.83 179.56 2kr4 n SER 82 N -4.05 0.00 0.00 1.46 2.88 -0.09 -4.41 113.62 109.41 2kr4 n SER 82 Ca -0.01 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.53 2kr4 n SER 82 Cb 0.50 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 2kr4 n SER 82 CO 0.00 0.00 0.00 -0.24 -1.23 0.00 0.00 175.04 173.57 2kr4 n SER 83 N 1.56 0.00 -3.82 -3.46 2.88 -1.26 -4.98 113.62 104.54 2kr4 n SER 83 Ca 0.00 0.00 -0.12 0.00 -1.33 0.00 0.00 58.87 57.42 2kr4 n SER 83 Cb 0.00 -0.31 -0.09 0.00 -0.75 0.00 0.00 64.21 63.06 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.62 -1.23 0.00 0.00 175.04 173.19 2kr4 s ASP 84 N -3.19 -0.06 0.00 -3.46 2.15 -1.26 -5.30 116.67 105.56 2kr4 s ASP 84 Ca 0.00 -0.14 0.00 0.00 0.43 0.00 0.00 52.55 52.84 2kr4 s ASP 84 Cb 0.00 0.27 0.00 0.00 -0.30 0.00 0.00 42.92 42.89 2kr4 s ASP 84 CO 0.00 -0.46 0.00 1.57 -0.17 0.00 0.00 175.17 176.11