#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 2.67 3.57 -1.23 0.00 -1.26 -4.96 105.19 103.99 2kr4 n GLY 2 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 -1.85 -0.62 -0.08 1.61 0.01 -1.26 -5.19 113.70 106.32 2kr4 s SER 3 Ca 0.00 0.89 -0.31 0.00 1.31 0.00 0.00 55.95 57.85 2kr4 s SER 3 Cb 0.00 0.80 0.08 0.00 0.21 0.00 0.00 66.02 67.11 2kr4 s SER 3 CO 0.00 -0.42 0.75 0.00 0.41 0.00 0.00 173.24 173.98 2kr4 s ALA 4 N -0.58 -1.80 -0.12 1.44 0.00 -1.26 -5.19 121.76 114.24 2kr4 s ALA 4 Ca -0.05 1.40 -0.32 0.00 0.00 0.00 0.00 51.96 52.99 2kr4 s ALA 4 Cb -0.02 -0.19 0.13 0.00 0.00 0.00 0.00 23.12 23.04 2kr4 s ALA 4 CO 0.04 -0.36 1.07 -1.83 0.00 0.00 0.00 175.76 174.69 2kr4 s GLU 5 N -1.12 0.53 0.22 0.00 -1.05 -1.26 -5.17 118.70 110.85 2kr4 s GLU 5 Ca -0.09 -0.14 -0.20 0.00 -0.15 0.00 0.00 54.97 54.39 2kr4 s GLU 5 Cb -0.00 0.24 -0.08 0.00 -0.44 0.00 0.00 34.13 33.85 2kr4 s GLU 5 CO 0.08 -0.22 0.73 0.42 0.95 0.00 0.00 175.26 177.22 2kr4 s ILE 6 N -2.43 4.56 -1.03 1.83 -1.09 -1.26 -5.02 121.20 116.77 2kr4 s ILE 6 Ca 0.06 1.30 -0.23 0.00 -2.23 0.00 0.00 60.65 59.56 2kr4 s ILE 6 Cb -0.01 -3.87 0.03 0.00 -1.58 0.00 0.00 42.46 37.03 2kr4 s ILE 6 CO -0.06 0.23 1.57 -0.62 -1.23 0.00 0.00 174.94 174.83 2kr4 s ASP 7 N -1.62 6.26 0.00 3.58 2.15 -1.26 -4.88 116.67 120.90 2kr4 s ASP 7 Ca 0.42 -1.40 0.00 0.00 0.43 0.00 0.00 52.55 52.01 2kr4 s ASP 7 Cb -0.17 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 39.88 2kr4 s ASP 7 CO 0.21 -1.73 1.02 -1.22 -0.17 0.00 0.00 175.17 173.28 2kr4 n TYR 8 N 9.85 0.00 0.31 -5.34 4.01 -1.26 -4.44 117.16 120.29 2kr4 n TYR 8 Ca 0.36 -0.51 0.20 0.00 -0.16 0.00 0.00 57.90 57.79 2kr4 n TYR 8 Cb 0.50 -0.27 1.03 0.00 -0.31 0.00 0.00 39.34 40.29 2kr4 n TYR 8 CO 0.00 0.00 0.00 0.66 -0.46 0.00 0.00 176.86 177.06 2kr4 h SER 9 N 0.38 0.00 0.47 7.72 4.64 -2.02 -2.12 113.55 122.62 2kr4 h SER 9 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2kr4 h SER 9 Cb 0.89 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.98 2kr4 h SER 9 CO 0.00 0.02 0.00 0.47 -0.87 0.00 0.00 176.83 176.45 2kr4 n ASP 10 N -3.26 0.00 -4.75 4.97 8.00 -1.26 -4.95 116.55 115.30 2kr4 n ASP 10 Ca -0.02 -0.24 -0.42 0.00 0.71 0.00 0.00 54.79 54.83 2kr4 n ASP 10 Cb 0.13 -0.25 -0.02 0.00 -0.02 0.00 0.00 41.12 40.97 2kr4 n ASP 10 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr4 s ALA 11 N -2.49 3.77 0.70 2.24 0.00 -0.80 -4.99 121.76 120.18 2kr4 s ALA 11 Ca 0.30 1.58 -0.13 0.00 0.00 0.00 0.00 51.96 53.70 2kr4 s ALA 11 Cb 0.20 -3.65 0.02 0.00 0.00 0.00 0.00 23.12 19.68 2kr4 s ALA 11 CO 0.43 -0.98 1.10 -1.25 0.00 0.00 0.00 175.76 175.05 2kr4 s PRO 12 N -0.35 2.60 0.54 0.00 0.04 -1.26 -4.95 135.00 131.63 2kr4 s PRO 12 Ca 0.64 1.28 0.20 0.00 0.04 0.00 0.00 61.00 63.16 2kr4 s PRO 12 Cb -0.48 -1.93 1.42 0.00 0.04 0.00 0.00 34.50 33.55 2kr4 s PRO 12 CO 0.46 -1.39 2.17 0.22 0.04 0.00 0.00 177.00 178.50 2kr4 h ASP 13 N -0.45 0.00 0.84 6.66 3.58 -1.94 -1.83 116.42 123.27 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 1.24 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.29 2kr4 h ASP 13 CO 0.53 0.00 0.00 1.05 -2.88 0.00 0.00 179.24 177.94 2kr4 h GLU 14 N 0.00 0.00 -0.00 0.28 4.11 -2.03 -2.56 114.58 114.38 2kr4 h GLU 14 Ca 0.01 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.44 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 -0.00 0.00 -0.59 1.19 0.07 0.00 0.00 179.01 179.68 2kr4 n PHE 15 N -2.36 0.00 -3.98 2.06 3.01 -0.69 -4.98 117.46 110.52 2kr4 n PHE 15 Ca 0.02 0.00 -0.32 0.00 1.01 0.00 0.00 57.45 58.17 2kr4 n PHE 15 Cb 0.26 -0.17 -0.05 0.00 -0.01 0.00 0.00 39.48 39.51 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 -2.93 3.23 -0.16 -1.08 0.52 -0.96 -1.81 118.95 115.76 2kr4 s ARG 16 Ca 0.12 -0.49 -0.08 0.00 -0.52 0.00 0.00 55.73 54.75 2kr4 s ARG 16 Cb 0.17 -2.94 -0.04 0.00 0.52 0.00 0.00 34.95 32.66 2kr4 s ARG 16 CO 0.72 0.62 0.12 0.34 0.02 0.00 0.00 175.30 177.11 2kr4 s ASP 17 N -2.26 6.19 0.04 0.23 -1.08 -1.05 -4.86 116.67 113.88 2kr4 s ASP 17 Ca 0.30 0.30 0.15 0.00 -0.52 0.00 0.00 52.55 52.79 2kr4 s ASP 17 Cb -0.13 -2.05 0.66 0.00 -1.46 0.00 0.00 42.92 39.95 2kr4 s ASP 17 CO 0.23 0.28 1.49 -0.81 0.52 0.00 0.00 175.17 176.87 2kr4 n PRO 18 N 2.88 0.03 -0.04 4.34 -0.04 -1.26 -0.66 135.00 140.25 2kr4 n PRO 18 Ca -0.18 0.29 -0.15 0.00 -0.04 0.00 0.00 63.50 63.42 2kr4 n PRO 18 Cb 0.53 -1.56 -0.13 0.00 -0.04 0.00 0.00 33.50 32.30 2kr4 n PRO 18 CO 0.00 0.00 0.00 -0.07 -0.04 0.00 0.00 175.50 175.39 2kr4 h LEU 19 N 0.00 0.10 0.00 1.53 3.38 -1.97 -3.37 115.31 114.98 2kr4 h LEU 19 Ca 0.00 -0.94 0.00 0.00 0.09 0.00 0.00 57.88 57.03 2kr4 h LEU 19 Cb 0.26 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 40.97 2kr4 h LEU 19 CO 0.00 1.03 -0.52 0.24 0.09 0.00 0.00 178.44 179.28 2kr4 h MET 20 N -0.81 0.00 -0.24 1.13 2.86 -1.97 -3.48 114.93 112.43 2kr4 h MET 20 Ca -0.03 0.00 -0.10 0.00 -2.06 0.00 0.00 59.70 57.51 2kr4 h MET 20 Cb 1.08 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.70 2kr4 h MET 20 CO 0.03 0.00 -0.09 -3.47 1.06 0.00 0.00 176.91 174.44 2kr4 n ASP 21 N -2.77 -4.73 -3.04 1.22 2.03 0.17 -4.94 116.55 104.48 2kr4 n ASP 21 Ca 0.02 0.12 -0.16 0.00 0.52 0.00 0.00 54.79 55.30 2kr4 n ASP 21 Cb 0.53 -2.67 -0.04 0.00 -0.72 0.00 0.00 41.12 38.21 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 -2.48 0.00 -1.68 5.18 5.66 -1.25 -4.91 114.28 114.81 2kr4 n THR 22 Ca -0.05 -1.91 -0.47 0.00 -3.05 0.00 0.00 64.05 58.56 2kr4 n THR 22 Cb 0.35 1.12 -0.04 0.00 -1.55 0.00 0.00 70.33 70.21 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 3.58 0.06 1.09 0.00 -1.26 -2.52 117.00 117.95 2kr4 n LEU 23 Ca 0.02 0.96 -0.09 0.00 0.00 0.00 0.00 56.01 56.90 2kr4 n LEU 23 Cb 0.59 -1.40 0.04 0.00 0.00 0.00 0.00 43.42 42.65 2kr4 n LEU 23 CO 0.29 -0.01 0.36 0.00 0.00 0.00 0.00 177.39 178.04 2kr4 h MET 24 N 9.43 0.37 0.00 1.96 -0.00 -1.69 -3.47 114.93 121.53 2kr4 h MET 24 Ca -0.49 -0.30 0.00 0.00 -0.00 0.00 0.00 59.70 58.91 2kr4 h MET 24 Cb 1.27 0.06 0.00 0.00 -0.00 0.00 0.00 31.60 32.93 2kr4 h MET 24 CO 0.95 0.94 0.00 2.41 -0.00 0.00 0.00 176.91 181.21 2kr4 n THR 25 N -3.83 0.00 -3.88 -0.10 -1.04 -1.26 -4.71 114.28 99.46 2kr4 n THR 25 Ca -0.04 0.00 -0.30 0.00 -2.04 0.00 0.00 64.05 61.67 2kr4 n THR 25 Cb 0.70 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 69.09 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 4.80 0.18 8.00 1.01 -1.26 -4.80 116.67 124.59 2kr4 s ASP 26 Ca 0.00 -3.51 -0.30 0.00 0.71 0.00 0.00 52.55 49.45 2kr4 s ASP 26 Cb 0.00 -1.68 -0.08 0.00 1.01 0.00 0.00 42.92 42.17 2kr4 s ASP 26 CO 0.00 -0.16 1.18 -2.16 0.21 0.00 0.00 175.17 174.24 2kr4 s PRO 27 N -0.98 4.50 -0.06 8.23 0.04 -1.26 -1.50 135.00 143.97 2kr4 s PRO 27 Ca 0.22 1.85 0.02 0.00 0.04 0.00 0.00 61.00 63.13 2kr4 s PRO 27 Cb -0.13 -3.25 0.02 0.00 0.04 0.00 0.00 34.50 31.18 2kr4 s PRO 27 CO -0.10 -0.07 -0.11 0.08 0.04 0.00 0.00 177.00 176.85 2kr4 s VAL 28 N -0.07 1.03 -0.01 -0.36 1.01 0.53 -1.07 120.40 121.46 2kr4 s VAL 28 Ca 0.52 -0.41 -0.19 0.00 0.00 0.00 0.00 61.98 61.90 2kr4 s VAL 28 Cb -0.32 -0.96 -0.05 0.00 0.00 0.00 0.00 36.38 35.05 2kr4 s VAL 28 CO 0.36 0.33 0.54 -0.60 0.00 0.00 0.00 175.10 175.74 2kr4 s ARG 29 N 0.76 4.24 0.26 2.72 3.52 0.58 -0.88 118.95 130.15 2kr4 s ARG 29 Ca -0.13 0.64 0.07 0.00 -0.13 0.00 0.00 55.73 56.17 2kr4 s ARG 29 Cb -0.15 -3.32 -0.03 0.00 -1.56 0.00 0.00 34.95 29.88 2kr4 s ARG 29 CO 0.03 0.43 0.26 -0.51 -0.81 0.00 0.00 175.30 174.70 2kr4 s LEU 30 N -0.36 3.92 0.53 -0.88 1.02 -0.03 -2.58 118.68 120.31 2kr4 s LEU 30 Ca 0.29 -0.20 0.32 0.00 0.02 0.00 0.00 54.13 54.56 2kr4 s LEU 30 Cb -0.18 -2.48 1.35 0.00 0.02 0.00 0.00 46.19 44.90 2kr4 s LEU 30 CO 0.16 -0.10 1.98 1.55 0.02 0.00 0.00 176.35 179.96 2kr4 h PRO 31 N 1.36 0.00 0.00 1.29 0.13 -1.87 -1.71 132.00 131.20 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 1.24 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.37 2kr4 h PRO 31 CO 0.60 0.06 0.00 -1.13 -0.23 0.00 0.00 178.00 177.30 2kr4 n SER 32 N -3.21 0.21 0.00 1.44 3.41 -1.26 -4.89 113.62 109.33 2kr4 n SER 32 Ca 0.00 0.57 0.00 0.00 -0.26 0.00 0.00 58.87 59.18 2kr4 n SER 32 Cb 0.31 -0.61 0.00 0.00 -0.26 0.00 0.00 64.21 63.66 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 -0.49 0.92 3.77 5.00 0.00 -0.64 -5.07 105.19 108.68 2kr4 n GLY 33 Ca 0.02 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.64 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 -2.45 2.63 -0.09 2.61 2.01 -1.26 -4.83 115.64 114.27 2kr4 s THR 34 Ca 0.00 0.59 -0.00 0.00 0.31 0.00 0.00 61.69 62.59 2kr4 s THR 34 Cb 0.00 -3.35 -0.03 0.00 0.01 0.00 0.00 72.50 69.13 2kr4 s THR 34 CO 0.00 0.10 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.27 2kr4 s VAL 35 N -1.23 3.63 0.06 3.82 1.01 -1.26 -0.85 120.40 125.58 2kr4 s VAL 35 Ca 0.55 -0.49 -0.00 0.00 0.00 0.00 0.00 61.98 62.04 2kr4 s VAL 35 Cb -0.39 -2.51 -0.04 0.00 0.00 0.00 0.00 36.38 33.44 2kr4 s VAL 35 CO 0.50 0.57 -0.04 -0.32 0.00 0.00 0.00 175.10 175.81 2kr4 s MET 36 N -0.41 0.67 0.05 2.72 0.00 -0.06 -4.95 119.30 117.32 2kr4 s MET 36 Ca 0.06 -1.23 -0.31 0.00 0.00 0.00 0.00 55.69 54.21 2kr4 s MET 36 Cb -0.12 0.08 -0.07 0.00 0.00 0.00 0.00 34.83 34.71 2kr4 s MET 36 CO 0.02 -0.08 1.56 0.34 0.00 0.00 0.00 175.02 176.86 2kr4 s ASP 37 N -2.91 6.69 0.18 1.11 -1.08 -1.26 -0.34 116.67 119.05 2kr4 s ASP 37 Ca 0.08 2.36 -0.22 0.00 -0.52 0.00 0.00 52.55 54.25 2kr4 s ASP 37 Cb 0.07 -2.56 0.10 0.00 -1.46 0.00 0.00 42.92 39.06 2kr4 s ASP 37 CO -0.08 -0.82 1.59 -0.09 0.52 0.00 0.00 175.17 176.28 2kr4 h ARG 38 N 8.08 -0.19 -0.26 4.34 2.43 -1.59 -1.75 114.38 125.45 2kr4 h ARG 38 Ca -0.41 0.01 -0.13 0.00 -0.81 0.00 0.00 59.98 58.64 2kr4 h ARG 38 Cb 1.19 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.78 2kr4 h ARG 38 CO 0.92 -0.12 -0.39 0.77 -1.51 0.00 0.00 179.97 179.64 2kr4 h SER 39 N -0.19 0.63 -0.14 -3.80 0.02 -1.92 -2.22 113.55 105.92 2kr4 h SER 39 Ca 0.21 -0.27 -0.03 0.00 -0.84 0.00 0.00 61.79 60.86 2kr4 h SER 39 Cb 0.54 -0.18 -0.00 0.00 0.14 0.00 0.00 62.40 62.90 2kr4 h SER 39 CO -0.63 0.95 -0.02 0.40 -1.14 0.00 0.00 176.83 176.39 2kr4 h ILE 40 N 0.49 1.28 -0.42 3.27 2.04 -1.89 -1.33 117.51 120.95 2kr4 h ILE 40 Ca 0.04 -0.94 -0.05 0.00 1.00 0.00 0.00 64.86 64.91 2kr4 h ILE 40 Cb 0.89 1.64 -0.02 0.00 -0.74 0.00 0.00 36.82 38.59 2kr4 h ILE 40 CO 0.08 0.27 0.07 -0.29 0.00 0.00 0.00 178.15 178.28 2kr4 h ILE 41 N -0.04 1.24 -0.16 -0.67 6.09 -1.30 -0.85 117.51 121.82 2kr4 h ILE 41 Ca 0.04 -0.87 -0.11 0.00 -1.37 0.00 0.00 64.86 62.54 2kr4 h ILE 41 Cb 0.44 1.01 -0.01 0.00 0.47 0.00 0.00 36.82 38.72 2kr4 h ILE 41 CO 0.01 0.30 -0.36 0.17 -3.07 0.00 0.00 178.15 175.20 2kr4 h LEU 42 N 0.54 0.35 -0.43 2.19 8.10 -1.45 -0.58 115.31 124.04 2kr4 h LEU 42 Ca 0.13 -0.14 -0.03 0.00 0.11 0.00 0.00 57.88 57.94 2kr4 h LEU 42 Cb 0.37 -0.10 -0.02 0.00 -0.44 0.00 0.00 40.66 40.48 2kr4 h LEU 42 CO 0.01 0.69 0.14 -0.09 -4.11 0.00 0.00 178.44 175.07 2kr4 h ARG 43 N 0.29 0.66 -0.53 0.17 2.43 -1.09 -2.68 114.38 113.63 2kr4 h ARG 43 Ca 0.03 -0.14 -0.08 0.00 -0.81 0.00 0.00 59.98 58.98 2kr4 h ARG 43 Cb 0.78 -0.10 -0.02 0.00 -0.42 0.00 0.00 29.97 30.21 2kr4 h ARG 43 CO 0.06 0.65 0.00 1.25 -1.51 0.00 0.00 179.97 180.42 2kr4 h HIS 44 N 0.55 1.02 -0.65 2.20 2.76 -0.83 -3.06 115.15 117.14 2kr4 h HIS 44 Ca 0.14 -0.18 0.05 0.00 -2.20 0.00 0.00 60.37 58.18 2kr4 h HIS 44 Cb 0.26 -0.27 -0.04 0.00 1.55 0.00 0.00 27.41 28.91 2kr4 h HIS 44 CO 0.01 0.94 0.43 -0.07 -1.30 0.00 0.00 177.93 177.94 2kr4 h LEU 45 N 0.81 0.60 -1.86 0.26 3.38 -1.03 0.49 115.31 117.97 2kr4 h LEU 45 Ca 0.15 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.10 2kr4 h LEU 45 Cb 0.53 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 2kr4 h LEU 45 CO 0.03 0.40 -0.07 -0.07 0.09 0.00 0.00 178.44 178.82 2kr4 h LEU 46 N 0.69 0.00 0.00 1.67 3.38 -1.37 -3.26 115.31 116.42 2kr4 h LEU 46 Ca 0.27 0.00 -0.24 0.00 0.09 0.00 0.00 57.88 58.01 2kr4 h LEU 46 Cb 0.20 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 2kr4 h LEU 46 CO -0.08 0.07 -1.31 -3.20 0.09 0.00 0.00 178.44 174.01 2kr4 n ASN 47 N -3.30 1.86 -3.75 -0.43 2.85 -0.29 -5.04 115.26 107.16 2kr4 n ASN 47 Ca -0.01 0.42 -0.13 0.00 -0.11 0.00 0.00 54.58 54.75 2kr4 n ASN 47 Cb 0.26 -0.95 -0.10 0.00 1.24 0.00 0.00 39.78 40.22 2kr4 n ASN 47 CO 0.00 0.00 0.00 -0.44 -2.11 0.00 0.00 177.26 174.71 2kr4 s SER 48 N -6.85 -0.33 -1.59 1.20 0.01 0.01 -5.07 113.70 101.07 2kr4 s SER 48 Ca -0.29 0.54 -0.11 0.00 1.31 0.00 0.00 55.95 57.40 2kr4 s SER 48 Cb 0.06 0.61 -0.06 0.00 0.21 0.00 0.00 66.02 66.84 2kr4 s SER 48 CO 0.57 -0.24 2.81 -0.81 0.41 0.00 0.00 173.24 175.99 2kr4 n PRO 49 N 2.33 3.53 -3.95 12.44 -0.04 -1.26 -3.71 135.00 144.34 2kr4 n PRO 49 Ca -0.16 -2.28 -0.08 0.00 -0.04 0.00 0.00 63.50 60.94 2kr4 n PRO 49 Cb 0.57 -2.90 -0.09 0.00 -0.04 0.00 0.00 33.50 31.04 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 2.39 0.17 0.01 0.52 -4.23 -1.23 -1.84 115.64 111.42 2kr4 s THR 50 Ca 0.65 -1.38 -0.30 0.00 -1.18 0.00 0.00 61.69 59.48 2kr4 s THR 50 Cb 0.17 -1.30 -0.05 0.00 1.34 0.00 0.00 72.50 72.66 2kr4 s THR 50 CO -0.07 -0.76 1.32 -0.62 -0.54 0.00 0.00 174.62 173.95 2kr4 s ASP 51 N -2.71 6.93 0.58 3.99 -1.08 -0.03 -4.67 116.67 119.69 2kr4 s ASP 51 Ca 0.03 2.05 0.31 0.00 -0.52 0.00 0.00 52.55 54.42 2kr4 s ASP 51 Cb 0.05 -2.57 1.81 0.00 -1.46 0.00 0.00 42.92 40.75 2kr4 s ASP 51 CO -0.09 -0.64 2.23 1.55 0.52 0.00 0.00 175.17 178.74 2kr4 h PRO 52 N 7.46 0.00 0.00 4.34 0.13 -1.96 -1.86 132.00 140.11 2kr4 h PRO 52 Ca -0.38 0.00 -0.29 0.00 -0.87 0.00 0.00 66.00 64.46 2kr4 h PRO 52 Cb 1.18 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.27 2kr4 h PRO 52 CO 0.88 0.02 -2.04 1.19 -0.23 0.00 0.00 178.00 177.82 2kr4 n PHE 53 N -3.74 0.00 -0.01 1.56 3.72 -1.26 -4.75 117.46 112.98 2kr4 n PHE 53 Ca -0.03 0.00 -0.01 0.00 -0.05 0.00 0.00 57.45 57.36 2kr4 n PHE 53 Cb 0.11 -0.69 -0.12 0.00 -0.94 0.00 0.00 39.48 37.84 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 -3.25 0.54 0.00 4.37 2.85 -1.23 -5.00 115.26 113.53 2kr4 n ASN 54 Ca -0.34 0.24 0.00 0.00 -0.11 0.00 0.00 54.58 54.37 2kr4 n ASN 54 Cb 0.82 0.61 0.00 0.00 1.24 0.00 0.00 39.78 42.45 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 -2.77 -0.21 -0.79 1.20 5.12 -0.70 -5.01 116.66 113.49 2kr4 n ARG 55 Ca -0.15 0.05 -0.31 0.00 -1.93 0.00 0.00 57.85 55.52 2kr4 n ARG 55 Cb 0.89 -3.18 0.16 0.00 -1.16 0.00 0.00 32.46 29.17 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 -0.32 1.07 0.52 5.56 -2.07 -1.26 -4.68 119.66 118.47 2kr4 s GLN 56 Ca 0.00 1.41 -0.20 0.00 -1.82 0.00 0.00 55.36 54.74 2kr4 s GLN 56 Cb 0.00 -1.74 -0.06 0.00 -1.09 0.00 0.00 33.01 30.12 2kr4 s GLN 56 CO 0.00 -2.55 1.15 -1.64 -1.32 0.00 0.00 175.29 170.93 2kr4 s MET 57 N -4.69 3.45 -0.27 9.60 -1.94 -1.26 -0.85 119.30 123.33 2kr4 s MET 57 Ca 0.66 1.68 -0.23 0.00 -1.71 0.00 0.00 55.69 56.09 2kr4 s MET 57 Cb -0.22 -2.12 0.08 0.00 2.01 0.00 0.00 34.83 34.58 2kr4 s MET 57 CO 0.58 -0.79 0.78 -1.17 -0.01 0.00 0.00 175.02 174.41 2kr4 s LEU 58 N -3.58 -0.73 0.20 -0.03 1.98 -0.77 -4.68 118.68 111.08 2kr4 s LEU 58 Ca 0.70 1.33 0.04 0.00 -2.89 0.00 0.00 54.13 53.32 2kr4 s LEU 58 Cb -0.26 2.32 -0.05 0.00 0.66 0.00 0.00 46.19 48.86 2kr4 s LEU 58 CO 0.30 -0.23 -0.05 0.42 -1.89 0.00 0.00 176.35 174.90 2kr4 s THR 59 N 0.64 1.18 0.57 3.68 -4.23 -1.26 -3.52 115.64 112.70 2kr4 s THR 59 Ca -0.02 -2.06 0.27 0.00 -1.18 0.00 0.00 61.69 58.69 2kr4 s THR 59 Cb -0.05 -2.16 0.37 0.00 1.34 0.00 0.00 72.50 71.99 2kr4 s THR 59 CO -0.05 -0.49 2.05 1.05 -0.54 0.00 0.00 174.62 176.64 2kr4 h GLU 60 N 2.57 0.00 0.00 3.99 4.11 -1.99 -1.68 114.58 121.58 2kr4 h GLU 60 Ca -0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.05 2kr4 h GLU 60 Cb 1.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.46 2kr4 h GLU 60 CO 0.64 0.00 0.00 -1.13 0.07 0.00 0.00 179.01 178.59 2kr4 n SER 61 N -4.01 0.57 -0.17 3.06 3.41 -1.26 -3.18 113.62 112.04 2kr4 n SER 61 Ca 0.04 0.59 0.12 0.00 -0.26 0.00 0.00 58.87 59.36 2kr4 n SER 61 Cb 0.43 -0.73 0.23 0.00 -0.26 0.00 0.00 64.21 63.88 2kr4 n SER 61 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 2kr4 n MET 62 N -2.08 0.52 -2.95 4.33 2.81 -0.63 -4.97 117.12 114.16 2kr4 n MET 62 Ca 0.04 -0.34 -0.30 0.00 -1.81 0.00 0.00 57.70 55.29 2kr4 n MET 62 Cb 0.32 -1.49 -0.04 0.00 -0.71 0.00 0.00 33.22 31.30 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 -2.72 3.89 -0.29 4.03 1.43 -1.19 -4.06 118.68 119.77 2kr4 s LEU 63 Ca 0.17 1.10 -0.14 0.00 -1.03 0.00 0.00 54.13 54.24 2kr4 s LEU 63 Cb 0.18 -3.97 0.11 0.00 0.03 0.00 0.00 46.19 42.54 2kr4 s LEU 63 CO 0.62 -0.35 0.73 -0.70 0.23 0.00 0.00 176.35 176.88 2kr4 s GLU 64 N -3.69 0.62 0.33 1.70 2.12 -1.06 -4.99 118.70 113.73 2kr4 s GLU 64 Ca 0.51 1.20 -0.28 0.00 0.36 0.00 0.00 54.97 56.76 2kr4 s GLU 64 Cb -0.10 0.35 -0.09 0.00 0.26 0.00 0.00 34.13 34.55 2kr4 s GLU 64 CO 0.29 -0.15 1.16 -1.25 -0.54 0.00 0.00 175.26 174.77 2kr4 s PRO 65 N 2.00 4.38 -0.30 4.30 0.04 -1.26 -0.31 135.00 143.85 2kr4 s PRO 65 Ca -0.08 1.88 -0.18 0.00 0.04 0.00 0.00 61.00 62.66 2kr4 s PRO 65 Cb -0.07 -2.97 -0.02 0.00 0.04 0.00 0.00 34.50 31.49 2kr4 s PRO 65 CO -0.19 -0.05 0.53 0.08 0.04 0.00 0.00 177.00 177.41 2kr4 s VAL 66 N -1.27 5.03 0.01 -0.36 1.01 -0.23 -4.86 120.40 119.74 2kr4 s VAL 66 Ca 0.50 0.69 -0.14 0.00 0.00 0.00 0.00 61.98 63.02 2kr4 s VAL 66 Cb -0.33 -3.90 -0.34 0.00 0.00 0.00 0.00 36.38 31.81 2kr4 s VAL 66 CO 0.42 -0.05 0.91 1.55 0.00 0.00 0.00 175.10 177.93 2kr4 h PRO 67 N 8.21 0.50 -0.20 2.72 0.13 -1.95 -3.01 132.00 138.40 2kr4 h PRO 67 Ca -0.28 -0.86 -0.08 0.00 -0.87 0.00 0.00 66.00 63.91 2kr4 h PRO 67 Cb 1.13 0.32 -0.01 0.00 0.13 0.00 0.00 31.00 32.57 2kr4 h PRO 67 CO 0.75 1.41 -0.21 1.05 -0.23 0.00 0.00 178.00 180.76 2kr4 h GLU 68 N 0.14 0.35 0.03 0.86 4.11 -1.99 -0.38 114.58 117.71 2kr4 h GLU 68 Ca -0.28 -0.11 -0.12 0.00 0.07 0.00 0.00 59.36 58.92 2kr4 h GLU 68 Cb 2.15 -0.03 0.01 0.00 0.50 0.00 0.00 28.75 31.38 2kr4 h GLU 68 CO 0.25 0.56 -0.47 -0.07 0.07 0.00 0.00 179.01 179.35 2kr4 h LEU 69 N 0.32 0.36 -0.72 3.06 3.38 -1.99 -2.96 115.31 116.75 2kr4 h LEU 69 Ca 0.05 -0.83 -0.01 0.00 0.09 0.00 0.00 57.88 57.18 2kr4 h LEU 69 Cb 0.56 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 41.17 2kr4 h LEU 69 CO 0.04 1.15 0.42 0.50 0.09 0.00 0.00 178.44 180.64 2kr4 h LYS 70 N -0.39 0.99 -0.27 1.13 3.64 -1.37 0.12 116.57 120.43 2kr4 h LYS 70 Ca -0.07 -0.10 -0.09 0.00 -1.27 0.00 0.00 60.65 59.12 2kr4 h LYS 70 Cb 1.25 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 32.86 2kr4 h LYS 70 CO 0.09 0.72 -0.21 1.49 -2.27 0.00 0.00 179.45 179.28 2kr4 h GLU 71 N 0.99 0.51 -0.17 1.90 4.81 -1.21 -1.66 114.58 119.75 2kr4 h GLU 71 Ca 0.26 -0.18 -0.17 0.00 -0.13 0.00 0.00 59.36 59.14 2kr4 h GLU 71 Cb 0.00 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.35 2kr4 h GLU 71 CO -0.04 0.69 -0.55 1.96 -0.73 0.00 0.00 179.01 180.34 2kr4 h GLN 72 N 0.45 0.66 0.08 1.92 1.08 -1.28 -3.20 115.11 114.83 2kr4 h GLN 72 Ca 0.07 -0.49 -0.00 0.00 -1.45 0.00 0.00 58.65 56.78 2kr4 h GLN 72 Cb 0.62 0.09 -0.00 0.00 -0.05 0.00 0.00 27.48 28.13 2kr4 h GLN 72 CO 0.04 1.11 -0.05 0.82 -0.95 0.00 0.00 178.83 179.80 2kr4 h ILE 73 N 0.34 0.89 -0.18 2.54 2.04 -0.60 -2.47 117.51 120.07 2kr4 h ILE 73 Ca -0.02 0.00 -0.05 0.00 1.00 0.00 0.00 64.86 65.79 2kr4 h ILE 73 Cb 1.17 0.89 -0.01 0.00 -0.74 0.00 0.00 36.82 38.13 2kr4 h ILE 73 CO 0.12 0.00 -0.11 0.06 0.00 0.00 0.00 178.15 178.21 2kr4 h GLN 74 N -0.13 0.29 -0.28 2.37 -0.00 -1.42 0.05 115.11 115.98 2kr4 h GLN 74 Ca -0.01 -0.07 -0.05 0.00 -0.00 0.00 0.00 58.65 58.52 2kr4 h GLN 74 Cb 0.11 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 27.54 2kr4 h GLN 74 CO 0.01 0.41 -0.04 0.00 -0.00 0.00 0.00 178.83 179.21 2kr4 h ALA 75 N 1.62 0.38 -0.56 0.06 0.00 -1.53 -1.89 119.26 117.34 2kr4 h ALA 75 Ca 0.06 -0.26 -0.11 0.00 0.00 0.00 0.00 54.91 54.60 2kr4 h ALA 75 Cb 0.37 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.04 2kr4 h ALA 75 CO 0.02 0.17 -0.09 2.35 0.00 0.00 0.00 179.25 181.70 2kr4 h TRP 76 N 0.29 1.16 -0.90 0.00 7.01 -1.01 -0.86 115.95 121.64 2kr4 h TRP 76 Ca 0.08 -0.23 -0.01 0.00 2.11 0.00 0.00 58.89 60.83 2kr4 h TRP 76 Cb 0.49 -0.29 -0.04 0.00 -2.10 0.00 0.00 29.16 27.22 2kr4 h TRP 76 CO 0.04 1.06 0.51 0.52 -2.79 0.00 0.00 178.44 177.79 2kr4 h MET 77 N 0.93 1.24 -0.58 2.65 2.86 -1.02 -0.94 114.93 120.07 2kr4 h MET 77 Ca 0.15 -0.13 -0.11 0.00 -2.06 0.00 0.00 59.70 57.55 2kr4 h MET 77 Cb 0.66 -0.25 -0.02 0.00 0.06 0.00 0.00 31.60 32.05 2kr4 h MET 77 CO 0.05 0.89 -0.05 -0.09 1.06 0.00 0.00 176.91 178.76 2kr4 h ARG 78 N 1.25 1.06 -0.48 1.72 1.12 -1.13 -1.46 114.38 116.45 2kr4 h ARG 78 Ca 0.32 -0.37 -0.06 0.00 -1.11 0.00 0.00 59.98 58.76 2kr4 h ARG 78 Cb -0.01 -0.08 -0.02 0.00 -0.01 0.00 0.00 29.97 29.85 2kr4 h ARG 78 CO -0.05 1.07 0.06 1.49 -3.11 0.00 0.00 179.97 179.42 2kr4 h GLU 79 N 0.96 0.76 -0.11 0.20 4.57 -0.83 -0.18 114.58 119.95 2kr4 h GLU 79 Ca 0.16 -0.18 -0.11 0.00 -1.18 0.00 0.00 59.36 58.06 2kr4 h GLU 79 Cb 0.62 -0.10 -0.01 0.00 -0.16 0.00 0.00 28.75 29.09 2kr4 h GLU 79 CO 0.04 0.73 -0.41 0.87 -1.18 0.00 0.00 179.01 179.07 2kr4 h LYS 80 N 0.73 0.23 0.15 1.92 1.79 -1.05 -3.29 116.57 117.05 2kr4 h LYS 80 Ca 0.15 -0.11 -0.28 0.00 -2.18 0.00 0.00 60.65 58.23 2kr4 h LYS 80 Cb 0.36 -0.00 0.01 0.00 -1.58 0.00 0.00 32.23 31.02 2kr4 h LYS 80 CO 0.01 0.61 -1.28 0.37 -1.08 0.00 0.00 179.45 178.08 2kr4 h GLN 81 N 0.20 0.33 -6.81 3.15 4.15 -0.65 -3.44 115.11 112.05 2kr4 h GLN 81 Ca 0.02 -0.56 -0.55 0.00 0.77 0.00 0.00 58.65 58.33 2kr4 h GLN 81 Cb 0.81 0.21 0.10 0.00 0.21 0.00 0.00 27.48 28.80 2kr4 h GLN 81 CO 0.06 1.26 0.76 0.43 -1.93 0.00 0.00 178.83 179.42 2kr4 n SER 82 N -3.58 3.55 0.00 -0.69 7.64 -0.13 -3.20 113.62 117.20 2kr4 n SER 82 Ca -0.10 1.18 0.00 0.00 1.01 0.00 0.00 58.87 60.96 2kr4 n SER 82 Cb 1.03 -1.57 0.00 0.00 -1.01 0.00 0.00 64.21 62.67 2kr4 n SER 82 CO 0.00 0.00 0.00 -1.20 -3.01 0.00 0.00 175.04 170.83 2kr4 n SER 83 N 1.42 -0.41 -4.75 6.43 7.64 -1.26 -4.99 113.62 117.70 2kr4 n SER 83 Ca 0.06 0.00 -0.41 0.00 1.01 0.00 0.00 58.87 59.53 2kr4 n SER 83 Cb 0.37 -0.96 -0.02 0.00 -1.01 0.00 0.00 64.21 62.58 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 -2.58 6.72 0.00 6.43 2.15 -1.19 -5.24 116.67 122.96 2kr4 s ASP 84 Ca 0.00 2.63 0.00 0.00 0.43 0.00 0.00 52.55 55.61 2kr4 s ASP 84 Cb 0.00 -2.63 0.00 0.00 -0.30 0.00 0.00 42.92 39.99 2kr4 s ASP 84 CO 0.00 -0.63 0.03 1.41 -0.17 0.00 0.00 175.17 175.81