#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 -1.17 3.09 -1.23 0.00 -1.26 -4.94 105.19 99.68 2kr4 n GLY 2 Ca 0.00 -0.43 -0.07 0.00 0.00 0.00 0.00 46.02 45.51 2kr4 n GLY 2 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kr4 s SER 3 N -3.01 0.45 0.28 1.61 0.01 -1.26 -5.19 113.70 106.59 2kr4 s SER 3 Ca 0.10 -0.94 -0.18 0.00 1.31 0.00 0.00 55.95 56.24 2kr4 s SER 3 Cb 0.17 0.20 0.02 0.00 0.21 0.00 0.00 66.02 66.61 2kr4 s SER 3 CO 0.76 -0.58 0.67 0.00 0.41 0.00 0.00 173.24 174.49 2kr4 s ALA 4 N -3.70 -0.92 0.20 1.44 0.00 -1.26 -5.20 121.76 112.32 2kr4 s ALA 4 Ca 0.05 -0.50 -0.21 0.00 0.00 0.00 0.00 51.96 51.30 2kr4 s ALA 4 Cb 0.06 0.89 0.05 0.00 0.00 0.00 0.00 23.12 24.12 2kr4 s ALA 4 CO -0.09 -0.99 0.61 -1.83 0.00 0.00 0.00 175.76 173.46 2kr4 s GLU 5 N -3.79 1.43 0.36 0.00 -1.05 -1.26 -5.17 118.70 109.22 2kr4 s GLU 5 Ca 0.14 -0.70 -0.25 0.00 -0.15 0.00 0.00 54.97 54.01 2kr4 s GLU 5 Cb -0.05 0.58 -0.09 0.00 -0.44 0.00 0.00 34.13 34.13 2kr4 s GLU 5 CO 0.08 -0.63 1.01 0.42 0.95 0.00 0.00 175.26 177.09 2kr4 s ILE 6 N -3.82 3.92 -1.40 1.83 -1.09 -1.26 -4.96 121.20 114.42 2kr4 s ILE 6 Ca 0.06 1.53 -0.12 0.00 -2.23 0.00 0.00 60.65 59.89 2kr4 s ILE 6 Cb -0.02 -3.82 -0.04 0.00 -1.58 0.00 0.00 42.46 36.99 2kr4 s ILE 6 CO -0.05 0.07 2.48 -0.67 -1.23 0.00 0.00 174.94 175.54 2kr4 n ASP 7 N 0.23 5.84 0.00 3.58 2.03 -1.26 -4.74 116.55 122.23 2kr4 n ASP 7 Ca 0.03 -2.66 0.08 0.00 0.52 0.00 0.00 54.79 52.77 2kr4 n ASP 7 Cb 0.50 -1.50 0.48 0.00 -0.72 0.00 0.00 41.12 39.88 2kr4 n ASP 7 CO 0.00 0.00 0.00 -1.22 -1.92 0.00 0.00 177.20 174.06 2kr4 n TYR 8 N 5.01 0.00 0.27 -0.67 4.01 -1.26 -2.44 117.16 122.08 2kr4 n TYR 8 Ca 0.62 0.00 0.18 0.00 -0.16 0.00 0.00 57.90 58.54 2kr4 n TYR 8 Cb 0.30 -0.04 0.94 0.00 -0.31 0.00 0.00 39.34 40.23 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 0.00 0.00 0.47 7.72 0.02 -1.90 -1.87 113.55 117.99 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 0.02 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.56 2kr4 h SER 9 CO 0.00 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.02 2kr4 n ASP 10 N -2.73 0.00 -4.74 3.07 2.03 -1.02 -4.89 116.55 108.27 2kr4 n ASP 10 Ca -0.02 0.36 -0.34 0.00 0.52 0.00 0.00 54.79 55.30 2kr4 n ASP 10 Cb 0.06 -0.43 0.06 0.00 -0.72 0.00 0.00 41.12 40.09 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 -2.86 2.34 0.75 -1.67 0.00 -0.70 -5.03 121.76 114.58 2kr4 s ALA 11 Ca 0.10 0.84 -0.12 0.00 0.00 0.00 0.00 51.96 52.78 2kr4 s ALA 11 Cb 0.11 -3.43 0.05 0.00 0.00 0.00 0.00 23.12 19.85 2kr4 s ALA 11 CO 0.28 -1.50 1.12 -1.25 0.00 0.00 0.00 175.76 174.41 2kr4 s PRO 12 N -3.76 2.24 0.60 0.00 0.04 -1.26 -4.87 135.00 127.99 2kr4 s PRO 12 Ca 0.74 1.37 0.32 0.00 0.04 0.00 0.00 61.00 63.46 2kr4 s PRO 12 Cb -0.27 -1.88 1.89 0.00 0.04 0.00 0.00 34.50 34.27 2kr4 s PRO 12 CO 0.40 -1.68 2.26 0.22 0.04 0.00 0.00 177.00 178.24 2kr4 h ASP 13 N -0.75 0.00 1.16 6.66 3.58 -1.96 -1.41 116.42 123.70 2kr4 h ASP 13 Ca -0.45 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.00 2kr4 h ASP 13 Cb 1.25 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.30 2kr4 h ASP 13 CO 0.51 0.01 0.00 1.05 -2.88 0.00 0.00 179.24 177.93 2kr4 h GLU 14 N 0.00 0.00 0.00 0.28 4.11 -2.03 -3.10 114.58 113.85 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 0.04 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.29 2kr4 h GLU 14 CO 0.00 0.00 -1.69 1.19 0.07 0.00 0.00 179.01 178.58 2kr4 n PHE 15 N -2.54 0.26 -3.69 2.06 3.01 -0.55 -4.96 117.46 111.04 2kr4 n PHE 15 Ca 0.03 0.07 -0.36 0.00 1.01 0.00 0.00 57.45 58.21 2kr4 n PHE 15 Cb 0.34 -0.60 -0.09 0.00 -0.01 0.00 0.00 39.48 39.12 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 -3.46 4.14 0.13 -1.08 0.52 -1.09 -2.35 118.95 115.76 2kr4 s ARG 16 Ca -0.05 -0.24 -0.30 0.00 -0.52 0.00 0.00 55.73 54.62 2kr4 s ARG 16 Cb 0.13 -3.48 -0.06 0.00 0.52 0.00 0.00 34.95 32.06 2kr4 s ARG 16 CO 0.88 0.19 0.99 0.34 0.02 0.00 0.00 175.30 177.71 2kr4 s ASP 17 N 0.69 7.46 0.21 0.23 -1.08 -1.06 -4.90 116.67 118.21 2kr4 s ASP 17 Ca 0.08 1.87 0.24 0.00 -0.52 0.00 0.00 52.55 54.22 2kr4 s ASP 17 Cb -0.12 -2.59 0.91 0.00 -1.46 0.00 0.00 42.92 39.66 2kr4 s ASP 17 CO 0.01 -0.08 1.72 -0.81 0.52 0.00 0.00 175.17 176.53 2kr4 n PRO 18 N 2.62 0.19 -0.02 4.34 -0.04 -1.26 -0.83 135.00 140.01 2kr4 n PRO 18 Ca 0.02 0.32 -0.20 0.00 -0.04 0.00 0.00 63.50 63.60 2kr4 n PRO 18 Cb 0.48 -1.80 -0.14 0.00 -0.04 0.00 0.00 33.50 32.01 2kr4 n PRO 18 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 2kr4 n LEU 19 N -2.14 2.50 0.09 1.53 7.94 -1.26 -4.43 117.00 121.22 2kr4 n LEU 19 Ca 0.04 0.18 -0.01 0.00 -1.11 0.00 0.00 56.01 55.10 2kr4 n LEU 19 Cb 0.29 -0.96 0.26 0.00 0.53 0.00 0.00 43.42 43.54 2kr4 n LEU 19 CO 0.23 0.82 0.72 -0.03 -1.11 0.00 0.00 177.39 178.03 2kr4 h MET 20 N 0.06 0.28 0.00 1.96 4.05 -1.90 -3.47 114.93 115.91 2kr4 h MET 20 Ca -0.43 -0.11 0.00 0.00 -0.28 0.00 0.00 59.70 58.88 2kr4 h MET 20 Cb 2.02 -0.02 0.00 0.00 -0.80 0.00 0.00 31.60 32.80 2kr4 h MET 20 CO 0.07 0.57 0.00 -3.47 0.23 0.00 0.00 176.91 174.30 2kr4 n ASP 21 N -4.11 0.00 -2.56 1.39 2.03 -0.01 -4.93 116.55 108.37 2kr4 n ASP 21 Ca -0.01 0.00 -0.12 0.00 0.52 0.00 0.00 54.79 55.17 2kr4 n ASP 21 Cb 0.41 -0.69 -0.04 0.00 -0.72 0.00 0.00 41.12 40.08 2kr4 n ASP 21 CO 0.00 0.00 0.00 1.07 -1.92 0.00 0.00 177.20 176.35 2kr4 n THR 22 N -2.00 0.00 -1.68 5.18 5.66 -1.26 -4.89 114.28 115.30 2kr4 n THR 22 Ca 0.00 -1.54 -0.43 0.00 -3.05 0.00 0.00 64.05 59.03 2kr4 n THR 22 Cb 0.00 0.86 -0.03 0.00 -1.55 0.00 0.00 70.33 69.60 2kr4 n THR 22 CO 0.00 0.00 0.00 -0.11 -3.05 0.00 0.00 175.07 171.91 2kr4 n LEU 23 N 0.00 4.01 0.06 1.09 0.00 -1.26 -2.56 117.00 118.35 2kr4 n LEU 23 Ca 0.03 0.95 -0.02 0.00 0.00 0.00 0.00 56.01 56.97 2kr4 n LEU 23 Cb 0.44 -1.52 0.24 0.00 0.00 0.00 0.00 43.42 42.59 2kr4 n LEU 23 CO 0.22 0.15 0.73 0.00 0.00 0.00 0.00 177.39 178.49 2kr4 h MET 24 N 9.39 0.35 0.00 1.96 -0.00 -1.83 -3.47 114.93 121.32 2kr4 h MET 24 Ca -0.48 -0.13 0.00 0.00 -0.00 0.00 0.00 59.70 59.09 2kr4 h MET 24 Cb 1.24 -0.02 0.00 0.00 -0.00 0.00 0.00 31.60 32.82 2kr4 h MET 24 CO 0.94 0.61 0.00 2.41 -0.00 0.00 0.00 176.91 180.87 2kr4 n THR 25 N -4.11 0.00 -3.91 -0.10 -1.04 -1.26 -4.73 114.28 99.13 2kr4 n THR 25 Ca -0.01 0.00 -0.30 0.00 -2.04 0.00 0.00 64.05 61.70 2kr4 n THR 25 Cb 0.41 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.79 2kr4 n THR 25 CO 0.00 0.00 0.00 -1.81 -0.64 0.00 0.00 175.07 172.62 2kr4 s ASP 26 N 0.00 4.58 0.20 8.00 1.01 -1.26 -4.82 116.67 124.38 2kr4 s ASP 26 Ca 0.00 -3.32 -0.30 0.00 0.71 0.00 0.00 52.55 49.64 2kr4 s ASP 26 Cb 0.00 -1.66 -0.08 0.00 1.01 0.00 0.00 42.92 42.19 2kr4 s ASP 26 CO 0.00 -0.19 1.18 -2.16 0.21 0.00 0.00 175.17 174.21 2kr4 s PRO 27 N -0.72 4.52 -0.06 8.23 0.04 -1.26 -2.09 135.00 143.65 2kr4 s PRO 27 Ca 0.20 1.85 0.02 0.00 0.04 0.00 0.00 61.00 63.11 2kr4 s PRO 27 Cb -0.18 -3.24 0.02 0.00 0.04 0.00 0.00 34.50 31.14 2kr4 s PRO 27 CO -0.06 -0.03 -0.09 0.08 0.04 0.00 0.00 177.00 176.93 2kr4 s VAL 28 N -0.23 0.94 0.08 -0.36 1.01 0.03 -1.09 120.40 120.77 2kr4 s VAL 28 Ca 0.51 -0.35 -0.19 0.00 0.00 0.00 0.00 61.98 61.95 2kr4 s VAL 28 Cb -0.32 -0.89 -0.07 0.00 0.00 0.00 0.00 36.38 35.10 2kr4 s VAL 28 CO 0.37 0.32 0.57 -0.60 0.00 0.00 0.00 175.10 175.75 2kr4 s ARG 29 N 0.82 4.17 0.21 2.72 3.52 0.32 -0.96 118.95 129.76 2kr4 s ARG 29 Ca -0.12 0.71 0.05 0.00 -0.13 0.00 0.00 55.73 56.24 2kr4 s ARG 29 Cb -0.15 -3.20 -0.03 0.00 -1.56 0.00 0.00 34.95 30.01 2kr4 s ARG 29 CO 0.02 0.62 0.28 -0.51 -0.81 0.00 0.00 175.30 174.89 2kr4 s LEU 30 N -1.22 4.14 0.57 -0.88 1.02 0.05 -2.38 118.68 119.99 2kr4 s LEU 30 Ca 0.30 -0.01 0.34 0.00 0.02 0.00 0.00 54.13 54.79 2kr4 s LEU 30 Cb -0.19 -2.70 1.66 0.00 0.02 0.00 0.00 46.19 44.98 2kr4 s LEU 30 CO 0.19 -0.02 2.11 1.55 0.02 0.00 0.00 176.35 180.20 2kr4 h PRO 31 N 1.61 0.00 0.00 1.29 0.13 -1.87 -1.45 132.00 131.71 2kr4 h PRO 31 Ca -0.50 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.63 2kr4 h PRO 31 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kr4 h PRO 31 CO 0.63 0.05 0.00 -1.13 -0.23 0.00 0.00 178.00 177.32 2kr4 n SER 32 N -3.26 0.18 0.00 1.44 3.41 -1.26 -4.89 113.62 109.24 2kr4 n SER 32 Ca -0.01 0.55 0.00 0.00 -0.26 0.00 0.00 58.87 59.15 2kr4 n SER 32 Cb 0.23 -0.58 0.00 0.00 -0.26 0.00 0.00 64.21 63.60 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 -0.16 0.72 3.78 5.00 0.00 -0.54 -5.08 105.19 108.91 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 -2.85 3.42 -0.08 2.61 2.01 -1.25 -4.86 115.64 114.64 2kr4 s THR 34 Ca 0.00 0.99 0.05 0.00 0.31 0.00 0.00 61.69 63.04 2kr4 s THR 34 Cb 0.00 -3.46 -0.01 0.00 0.01 0.00 0.00 72.50 69.04 2kr4 s THR 34 CO 0.00 -0.08 -0.23 -0.69 -0.69 0.00 0.00 174.62 172.93 2kr4 s VAL 35 N -1.71 2.22 0.26 3.82 1.01 -1.26 -0.77 120.40 123.97 2kr4 s VAL 35 Ca 0.65 -0.99 0.08 0.00 0.00 0.00 0.00 61.98 61.71 2kr4 s VAL 35 Cb -0.23 -1.83 -0.05 0.00 0.00 0.00 0.00 36.38 34.26 2kr4 s VAL 35 CO 0.28 0.56 -0.10 -0.32 0.00 0.00 0.00 175.10 175.52 2kr4 s MET 36 N -0.01 1.50 0.21 2.72 0.00 -0.13 -4.94 119.30 118.64 2kr4 s MET 36 Ca -0.08 -1.72 -0.31 0.00 0.00 0.00 0.00 55.69 53.59 2kr4 s MET 36 Cb -0.15 -1.23 -0.10 0.00 0.00 0.00 0.00 34.83 33.35 2kr4 s MET 36 CO 0.05 0.12 1.47 0.34 0.00 0.00 0.00 175.02 177.01 2kr4 s ASP 37 N -3.41 6.65 0.16 1.11 2.15 -1.26 -0.79 116.67 121.28 2kr4 s ASP 37 Ca 0.27 2.62 -0.17 0.00 0.43 0.00 0.00 52.55 55.69 2kr4 s ASP 37 Cb 0.01 -2.61 0.09 0.00 -0.30 0.00 0.00 42.92 40.11 2kr4 s ASP 37 CO 0.11 -0.73 1.67 -0.09 -0.17 0.00 0.00 175.17 175.95 2kr4 h ARG 38 N 5.75 -0.02 -0.35 4.34 2.43 -1.74 -1.99 114.38 122.80 2kr4 h ARG 38 Ca -0.45 0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 58.58 2kr4 h ARG 38 Cb 1.21 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 2kr4 h ARG 38 CO 0.83 -0.01 -0.36 0.77 -1.51 0.00 0.00 179.97 179.69 2kr4 h SER 39 N -0.02 0.87 -0.24 -3.80 0.02 -1.93 -2.49 113.55 105.97 2kr4 h SER 39 Ca 0.19 -0.38 -0.09 0.00 -0.84 0.00 0.00 61.79 60.67 2kr4 h SER 39 Cb 0.30 -0.24 -0.00 0.00 0.14 0.00 0.00 62.40 62.59 2kr4 h SER 39 CO -0.40 1.14 -0.19 0.40 -1.14 0.00 0.00 176.83 176.64 2kr4 h ILE 40 N 0.68 1.31 -0.34 3.27 2.04 -1.94 -1.07 117.51 121.47 2kr4 h ILE 40 Ca 0.06 -1.32 -0.03 0.00 1.00 0.00 0.00 64.86 64.57 2kr4 h ILE 40 Cb 0.92 1.65 -0.01 0.00 -0.74 0.00 0.00 36.82 38.63 2kr4 h ILE 40 CO 0.08 0.41 0.08 -0.29 0.00 0.00 0.00 178.15 178.43 2kr4 h ILE 41 N 0.25 1.22 -0.28 -0.67 6.09 -1.38 -1.00 117.51 121.75 2kr4 h ILE 41 Ca 0.04 -0.76 -0.11 0.00 -1.37 0.00 0.00 64.86 62.67 2kr4 h ILE 41 Cb 0.72 1.08 -0.01 0.00 0.47 0.00 0.00 36.82 39.08 2kr4 h ILE 41 CO 0.05 0.26 -0.27 0.17 -3.07 0.00 0.00 178.15 175.28 2kr4 h LEU 42 N 0.39 0.58 -0.90 2.19 8.10 -1.48 -1.60 115.31 122.58 2kr4 h LEU 42 Ca 0.10 -0.21 -0.09 0.00 0.11 0.00 0.00 57.88 57.79 2kr4 h LEU 42 Cb 0.31 -0.16 -0.02 0.00 -0.44 0.00 0.00 40.66 40.35 2kr4 h LEU 42 CO 0.00 0.83 -0.20 -0.09 -4.11 0.00 0.00 178.44 174.87 2kr4 h ARG 43 N 0.49 0.59 -0.17 0.17 1.12 -1.02 -0.89 114.38 114.67 2kr4 h ARG 43 Ca 0.07 -0.21 -0.06 0.00 -1.11 0.00 0.00 59.98 58.67 2kr4 h ARG 43 Cb 0.73 -0.04 -0.00 0.00 -0.01 0.00 0.00 29.97 30.65 2kr4 h ARG 43 CO 0.06 0.75 -0.12 1.25 -3.11 0.00 0.00 179.97 178.80 2kr4 h HIS 44 N 0.52 0.44 -0.64 2.20 2.76 -0.96 -3.21 115.15 116.26 2kr4 h HIS 44 Ca 0.08 -0.12 0.08 0.00 -2.20 0.00 0.00 60.37 58.21 2kr4 h HIS 44 Cb 0.64 -0.10 -0.04 0.00 1.55 0.00 0.00 27.41 29.46 2kr4 h HIS 44 CO 0.03 0.72 0.43 -0.07 -1.30 0.00 0.00 177.93 177.73 2kr4 h LEU 45 N 0.04 0.50 -1.68 0.26 4.07 -1.13 -0.21 115.31 117.14 2kr4 h LEU 45 Ca 0.03 0.01 0.08 0.00 0.08 0.00 0.00 57.88 58.08 2kr4 h LEU 45 Cb 0.62 -0.10 -0.03 0.00 1.08 0.00 0.00 40.66 42.24 2kr4 h LEU 45 CO 0.03 0.31 0.36 -0.07 -1.08 0.00 0.00 178.44 177.99 2kr4 h LEU 46 N 0.56 0.33 0.00 1.67 -0.00 -1.17 -3.22 115.31 113.49 2kr4 h LEU 46 Ca 0.29 0.00 -0.18 0.00 -0.00 0.00 0.00 57.88 58.00 2kr4 h LEU 46 Cb 0.40 -0.07 -0.03 0.00 -0.00 0.00 0.00 40.66 40.97 2kr4 h LEU 46 CO -0.09 0.21 -1.06 -1.13 -0.00 0.00 0.00 178.44 176.36 2kr4 h ASN 47 N 0.37 0.00 -3.85 -0.43 -0.73 -1.25 -3.50 115.58 106.19 2kr4 h ASN 47 Ca 0.24 -0.41 -0.14 0.00 1.87 0.00 0.00 56.30 57.86 2kr4 h ASN 47 Cb 0.46 0.00 -0.25 0.00 0.27 0.00 0.00 38.32 38.81 2kr4 h ASN 47 CO -0.06 1.32 -0.33 -0.44 -0.37 0.00 0.00 177.43 177.55 2kr4 s SER 48 N -6.60 -0.35 -1.30 1.15 0.01 -0.22 -5.08 113.70 101.31 2kr4 s SER 48 Ca -0.25 0.67 -0.16 0.00 1.31 0.00 0.00 55.95 57.52 2kr4 s SER 48 Cb 0.05 0.68 0.00 0.00 0.21 0.00 0.00 66.02 66.96 2kr4 s SER 48 CO 0.51 -0.12 2.09 -0.81 0.41 0.00 0.00 173.24 175.32 2kr4 n PRO 49 N 2.90 2.60 -3.94 12.44 -0.04 -1.26 -3.45 135.00 144.26 2kr4 n PRO 49 Ca -0.13 -2.55 -0.09 0.00 -0.04 0.00 0.00 63.50 60.69 2kr4 n PRO 49 Cb 0.58 -3.27 -0.09 0.00 -0.04 0.00 0.00 33.50 30.68 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 3.99 0.15 0.12 0.52 -4.23 -1.18 -1.21 115.64 113.80 2kr4 s THR 50 Ca 0.51 -1.21 -0.31 0.00 -1.18 0.00 0.00 61.69 59.50 2kr4 s THR 50 Cb 0.12 -1.06 -0.08 0.00 1.34 0.00 0.00 72.50 72.82 2kr4 s THR 50 CO -0.02 -0.67 1.43 -0.62 -0.54 0.00 0.00 174.62 174.20 2kr4 s ASP 51 N -2.36 6.78 0.51 3.99 -1.08 -0.21 -4.61 116.67 119.68 2kr4 s ASP 51 Ca -0.02 2.38 0.34 0.00 -0.52 0.00 0.00 52.55 54.74 2kr4 s ASP 51 Cb 0.01 -2.59 1.62 0.00 -1.46 0.00 0.00 42.92 40.50 2kr4 s ASP 51 CO -0.06 -0.69 2.02 1.55 0.52 0.00 0.00 175.17 178.51 2kr4 h PRO 52 N 6.81 0.00 0.00 4.34 0.13 -1.94 -1.69 132.00 139.65 2kr4 h PRO 52 Ca -0.42 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.64 2kr4 h PRO 52 Cb 1.21 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.32 2kr4 h PRO 52 CO 0.87 0.00 -1.27 1.19 -0.23 0.00 0.00 178.00 178.56 2kr4 n PHE 53 N -2.83 0.00 -0.02 1.56 3.72 -1.26 -4.81 117.46 113.82 2kr4 n PHE 53 Ca -0.01 0.00 0.01 0.00 -0.05 0.00 0.00 57.45 57.41 2kr4 n PHE 53 Cb 0.18 -0.19 -0.14 0.00 -0.94 0.00 0.00 39.48 38.40 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 -2.48 0.27 -0.92 4.37 5.15 -1.23 -5.00 115.26 115.42 2kr4 n ASN 54 Ca -0.08 0.12 -0.12 0.00 -0.60 0.00 0.00 54.58 53.90 2kr4 n ASN 54 Cb 0.60 1.11 -0.05 0.00 -0.53 0.00 0.00 39.78 40.91 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2kr4 n ARG 55 N -2.61 -1.22 -0.85 1.20 5.12 -0.64 -4.98 116.66 112.69 2kr4 n ARG 55 Ca -0.15 0.89 -0.30 0.00 -1.93 0.00 0.00 57.85 56.36 2kr4 n ARG 55 Cb 0.83 -5.06 0.17 0.00 -1.16 0.00 0.00 32.46 27.24 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 -2.90 0.82 0.43 5.56 -2.07 -1.26 -4.73 119.66 115.51 2kr4 s GLN 56 Ca 0.00 1.18 -0.26 0.00 -1.82 0.00 0.00 55.36 54.47 2kr4 s GLN 56 Cb 0.00 -1.73 -0.08 0.00 -1.09 0.00 0.00 33.01 30.10 2kr4 s GLN 56 CO 0.00 -2.65 1.35 1.41 -1.32 0.00 0.00 175.29 174.09 2kr4 s MET 57 N -4.71 3.84 -0.27 9.60 -2.45 -1.26 -1.04 119.30 123.02 2kr4 s MET 57 Ca 0.66 2.26 -0.04 0.00 -1.25 0.00 0.00 55.69 57.32 2kr4 s MET 57 Cb -0.21 -2.71 0.15 0.00 1.25 0.00 0.00 34.83 33.31 2kr4 s MET 57 CO 0.59 -0.63 0.50 -1.17 1.05 0.00 0.00 175.02 175.36 2kr4 s LEU 58 N -2.56 -0.99 0.08 4.11 1.98 -0.35 -4.64 118.68 116.31 2kr4 s LEU 58 Ca 0.59 0.77 0.02 0.00 -2.89 0.00 0.00 54.13 52.62 2kr4 s LEU 58 Cb -0.40 1.71 -0.04 0.00 0.66 0.00 0.00 46.19 48.12 2kr4 s LEU 58 CO 0.52 -0.26 0.15 -0.89 -1.89 0.00 0.00 176.35 173.98 2kr4 s THR 59 N 2.72 4.93 0.55 3.68 2.01 -1.26 -3.13 115.64 125.15 2kr4 s THR 59 Ca 0.11 -0.63 0.23 0.00 0.31 0.00 0.00 61.69 61.71 2kr4 s THR 59 Cb -0.14 -3.41 0.33 0.00 0.01 0.00 0.00 72.50 69.29 2kr4 s THR 59 CO -0.18 0.10 2.13 1.05 -0.69 0.00 0.00 174.62 177.03 2kr4 h GLU 60 N 3.06 0.00 0.00 4.92 4.11 -1.98 -1.59 114.58 123.10 2kr4 h GLU 60 Ca -0.46 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.97 2kr4 h GLU 60 Cb 1.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.42 2kr4 h GLU 60 CO 0.70 0.00 0.00 0.77 0.07 0.00 0.00 179.01 180.55 2kr4 h SER 61 N 0.00 0.00 0.26 3.06 0.02 -2.04 -3.00 113.55 111.85 2kr4 h SER 61 Ca 0.07 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.02 2kr4 h SER 61 Cb 0.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.85 2kr4 h SER 61 CO -0.00 0.00 -0.33 0.23 -1.14 0.00 0.00 176.83 175.59 2kr4 n MET 62 N -2.56 0.70 -2.92 3.45 2.81 -0.60 -4.95 117.12 113.05 2kr4 n MET 62 Ca 0.01 -0.43 -0.33 0.00 -1.81 0.00 0.00 57.70 55.14 2kr4 n MET 62 Cb 0.21 -1.49 -0.07 0.00 -0.71 0.00 0.00 33.22 31.16 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 -2.60 3.99 -0.25 4.03 1.43 -1.14 -4.12 118.68 120.03 2kr4 s LEU 63 Ca 0.21 1.56 -0.07 0.00 -1.03 0.00 0.00 54.13 54.80 2kr4 s LEU 63 Cb 0.19 -4.38 0.12 0.00 0.03 0.00 0.00 46.19 42.15 2kr4 s LEU 63 CO 0.56 -0.30 0.53 -0.70 0.23 0.00 0.00 176.35 176.67 2kr4 s GLU 64 N -3.08 0.45 0.34 1.70 2.12 -1.00 -4.98 118.70 114.25 2kr4 s GLU 64 Ca 0.59 1.15 -0.28 0.00 0.36 0.00 0.00 54.97 56.79 2kr4 s GLU 64 Cb -0.10 0.50 -0.12 0.00 0.26 0.00 0.00 34.13 34.67 2kr4 s GLU 64 CO 0.15 -0.31 1.38 -2.30 -0.54 0.00 0.00 175.26 173.64 2kr4 n PRO 65 N 5.42 2.31 -3.29 4.30 -0.02 -1.26 -0.52 135.00 141.94 2kr4 n PRO 65 Ca -0.09 0.81 -0.42 0.00 -2.02 0.00 0.00 63.50 61.78 2kr4 n PRO 65 Cb 0.49 -2.46 -0.08 0.00 -0.02 0.00 0.00 33.50 31.43 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 -0.92 5.05 0.08 -1.45 1.01 -0.25 -4.84 120.40 119.08 2kr4 s VAL 66 Ca 0.57 -0.07 -0.11 0.00 0.00 0.00 0.00 61.98 62.36 2kr4 s VAL 66 Cb -0.55 -4.01 -0.24 0.00 0.00 0.00 0.00 36.38 31.59 2kr4 s VAL 66 CO 0.60 -0.35 1.19 1.55 0.00 0.00 0.00 175.10 178.10 2kr4 h PRO 67 N 8.65 0.57 0.00 2.72 0.13 -1.94 -2.40 132.00 139.73 2kr4 h PRO 67 Ca -0.27 -0.68 -0.01 0.00 -0.87 0.00 0.00 66.00 64.17 2kr4 h PRO 67 Cb 1.12 0.21 -0.00 0.00 0.13 0.00 0.00 31.00 32.45 2kr4 h PRO 67 CO 0.79 1.28 -0.07 1.05 -0.23 0.00 0.00 178.00 180.81 2kr4 h GLU 68 N 0.30 0.00 0.06 0.86 4.11 -2.00 -0.68 114.58 117.23 2kr4 h GLU 68 Ca -0.13 0.00 -0.28 0.00 0.07 0.00 0.00 59.36 59.02 2kr4 h GLU 68 Cb 1.75 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.98 2kr4 h GLU 68 CO 0.20 0.07 -1.49 -0.07 0.07 0.00 0.00 179.01 177.79 2kr4 h LEU 69 N 0.00 0.19 -0.69 3.06 3.38 -1.99 -3.34 115.31 115.92 2kr4 h LEU 69 Ca -0.00 -0.71 0.06 0.00 0.09 0.00 0.00 57.88 57.32 2kr4 h LEU 69 Cb 0.41 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.04 2kr4 h LEU 69 CO 0.01 1.62 0.39 0.50 0.09 0.00 0.00 178.44 181.05 2kr4 h LYS 70 N -0.55 0.69 -0.14 1.13 3.64 -1.07 0.13 116.57 120.40 2kr4 h LYS 70 Ca -0.36 -0.04 -0.10 0.00 -1.27 0.00 0.00 60.65 58.88 2kr4 h LYS 70 Cb 1.60 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 33.25 2kr4 h LYS 70 CO -0.07 0.45 -0.35 0.93 -2.27 0.00 0.00 179.45 178.14 2kr4 h GLU 71 N 0.71 0.29 -0.13 1.90 5.08 -1.36 -1.51 114.58 119.56 2kr4 h GLU 71 Ca 0.31 -0.12 -0.19 0.00 -1.00 0.00 0.00 59.36 58.36 2kr4 h GLU 71 Cb 0.20 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.45 2kr4 h GLU 71 CO -0.19 0.61 -0.66 1.96 -1.00 0.00 0.00 179.01 179.73 2kr4 h GLN 72 N 0.25 0.68 0.05 2.33 4.20 -1.52 -3.20 115.11 117.90 2kr4 h GLN 72 Ca 0.03 -0.56 -0.00 0.00 0.06 0.00 0.00 58.65 58.18 2kr4 h GLN 72 Cb 0.74 0.12 0.00 0.00 0.30 0.00 0.00 27.48 28.64 2kr4 h GLN 72 CO 0.06 1.17 -0.03 0.82 -0.67 0.00 0.00 178.83 180.18 2kr4 h ILE 73 N 0.36 0.98 -0.15 2.54 2.04 -0.60 -1.73 117.51 120.95 2kr4 h ILE 73 Ca -0.04 -0.11 -0.05 0.00 1.00 0.00 0.00 64.86 65.66 2kr4 h ILE 73 Cb 1.30 1.05 -0.01 0.00 -0.74 0.00 0.00 36.82 38.42 2kr4 h ILE 73 CO 0.14 0.03 -0.12 0.06 0.00 0.00 0.00 178.15 178.25 2kr4 h GLN 74 N -0.12 0.24 -0.18 2.37 -0.00 -1.41 0.29 115.11 116.30 2kr4 h GLN 74 Ca -0.01 -0.05 -0.07 0.00 -0.00 0.00 0.00 58.65 58.52 2kr4 h GLN 74 Cb 0.10 -0.03 -0.00 0.00 -0.00 0.00 0.00 27.48 27.54 2kr4 h GLN 74 CO 0.01 0.37 -0.15 0.00 -0.00 0.00 0.00 178.83 179.06 2kr4 h ALA 75 N 1.66 0.26 -0.56 0.06 0.00 -1.53 -2.22 119.26 116.94 2kr4 h ALA 75 Ca 0.05 -0.33 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 2kr4 h ALA 75 Cb 0.36 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 2kr4 h ALA 75 CO 0.02 0.15 0.22 2.35 0.00 0.00 0.00 179.25 181.98 2kr4 h TRP 76 N 0.08 0.85 -0.90 0.00 7.01 -0.89 -2.20 115.95 119.90 2kr4 h TRP 76 Ca 0.03 -0.07 0.02 0.00 2.11 0.00 0.00 58.89 60.98 2kr4 h TRP 76 Cb 0.68 -0.25 -0.05 0.00 -2.10 0.00 0.00 29.16 27.44 2kr4 h TRP 76 CO 0.08 0.70 0.59 0.52 -2.79 0.00 0.00 178.44 177.54 2kr4 h MET 77 N 0.76 1.16 -0.30 2.65 2.86 -1.00 -1.61 114.93 119.45 2kr4 h MET 77 Ca 0.18 -0.07 0.01 0.00 -2.06 0.00 0.00 59.70 57.76 2kr4 h MET 77 Cb 0.21 -0.26 -0.02 0.00 0.06 0.00 0.00 31.60 31.59 2kr4 h MET 77 CO -0.01 0.77 0.19 -0.09 1.06 0.00 0.00 176.91 178.83 2kr4 h ARG 78 N 1.20 0.39 -0.55 1.72 2.43 -1.12 -0.03 114.38 118.41 2kr4 h ARG 78 Ca 0.34 -0.02 -0.03 0.00 -0.81 0.00 0.00 59.98 59.46 2kr4 h ARG 78 Cb -0.10 -0.09 -0.03 0.00 -0.42 0.00 0.00 29.97 29.33 2kr4 h ARG 78 CO -0.08 0.26 0.24 0.93 -1.51 0.00 0.00 179.97 179.80 2kr4 h GLU 79 N 0.40 0.78 -0.13 0.20 5.08 -1.05 0.21 114.58 120.08 2kr4 h GLU 79 Ca 0.11 -0.11 -0.17 0.00 -1.00 0.00 0.00 59.36 58.20 2kr4 h GLU 79 Cb -0.04 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 2kr4 h GLU 79 CO -0.03 0.63 -0.62 0.87 -1.00 0.00 0.00 179.01 178.86 2kr4 h LYS 80 N 0.78 0.45 0.17 2.33 1.79 -1.01 -3.31 116.57 117.76 2kr4 h LYS 80 Ca 0.19 -0.31 -0.29 0.00 -2.18 0.00 0.00 60.65 58.06 2kr4 h LYS 80 Cb 0.13 0.05 0.02 0.00 -1.58 0.00 0.00 32.23 30.84 2kr4 h LYS 80 CO -0.02 0.93 -1.39 0.37 -1.08 0.00 0.00 179.45 178.26 2kr4 h GLN 81 N 0.33 0.37 -0.90 3.15 4.15 -0.69 -3.36 115.11 118.15 2kr4 h GLN 81 Ca -0.01 -0.62 -0.11 0.00 0.77 0.00 0.00 58.65 58.67 2kr4 h GLN 81 Cb 1.16 0.23 -0.07 0.00 0.21 0.00 0.00 27.48 29.02 2kr4 h GLN 81 CO 0.11 1.30 0.15 0.43 -1.93 0.00 0.00 178.83 178.88 2kr4 n SER 82 N -3.84 3.26 0.17 -0.69 7.64 0.04 -4.45 113.62 115.75 2kr4 n SER 82 Ca -0.21 -2.57 0.13 0.00 1.01 0.00 0.00 58.87 57.23 2kr4 n SER 82 Cb 0.98 -0.62 0.42 0.00 -1.01 0.00 0.00 64.21 63.98 2kr4 n SER 82 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 2kr4 h SER 83 N 1.16 0.00 -3.55 6.43 4.64 -1.72 -3.46 113.55 117.05 2kr4 h SER 83 Ca 0.14 0.00 -0.52 0.00 -0.47 0.00 0.00 61.79 60.94 2kr4 h SER 83 Cb 1.51 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 63.61 2kr4 h SER 83 CO 0.36 0.00 0.50 -0.62 -0.87 0.00 0.00 176.83 176.20 2kr4 s ASP 84 N -5.11 7.21 0.00 4.97 2.15 -1.26 -5.16 116.67 119.46 2kr4 s ASP 84 Ca 0.06 2.14 0.00 0.00 0.43 0.00 0.00 52.55 55.19 2kr4 s ASP 84 Cb 0.09 -2.61 0.00 0.00 -0.30 0.00 0.00 42.92 40.11 2kr4 s ASP 84 CO 0.56 -0.27 0.00 1.57 -0.17 0.00 0.00 175.17 176.86