#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 2.50 3.74 -1.23 0.00 -1.26 -5.01 105.19 103.93 2kr4 n GLY 2 Ca 0.00 -0.73 -0.09 0.00 0.00 0.00 0.00 46.02 45.21 2kr4 n GLY 2 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kr4 s SER 3 N -1.02 -0.05 0.24 1.61 1.04 -1.26 -5.20 113.70 109.06 2kr4 s SER 3 Ca 0.44 -0.89 0.01 0.00 0.48 0.00 0.00 55.95 55.99 2kr4 s SER 3 Cb 0.23 0.71 -0.04 0.00 0.10 0.00 0.00 66.02 67.02 2kr4 s SER 3 CO 0.30 -1.36 0.14 0.00 0.98 0.00 0.00 173.24 173.31 2kr4 s ALA 4 N -3.53 1.51 0.25 5.32 0.00 -1.26 -5.19 121.76 118.86 2kr4 s ALA 4 Ca 0.17 -1.78 -0.18 0.00 0.00 0.00 0.00 51.96 50.17 2kr4 s ALA 4 Cb -0.04 1.27 0.02 0.00 0.00 0.00 0.00 23.12 24.37 2kr4 s ALA 4 CO 0.10 -0.55 0.60 -2.00 0.00 0.00 0.00 175.76 173.91 2kr4 s GLU 5 N -4.01 1.62 0.25 0.00 2.56 -1.26 -5.15 118.70 112.71 2kr4 s GLU 5 Ca 0.38 -1.03 -0.30 0.00 0.00 0.00 0.00 54.97 54.02 2kr4 s GLU 5 Cb 0.06 0.55 -0.14 0.00 2.00 0.00 0.00 34.13 36.60 2kr4 s GLU 5 CO 0.15 -0.71 1.13 -0.89 -0.56 0.00 0.00 175.26 174.38 2kr4 n ILE 6 N -0.41 1.52 -2.35 -3.70 2.08 -1.26 -4.91 119.36 110.33 2kr4 n ILE 6 Ca -0.05 -0.38 -0.41 0.00 0.56 0.00 0.00 62.75 62.47 2kr4 n ILE 6 Cb 0.61 -1.05 -0.03 0.00 -0.75 0.00 0.00 39.64 38.42 2kr4 n ILE 6 CO 0.00 0.00 0.00 -0.62 0.56 0.00 0.00 176.55 176.49 2kr4 s ASP 7 N -0.26 5.95 -0.06 4.38 2.15 -1.26 -4.90 116.67 122.67 2kr4 s ASP 7 Ca 0.64 0.14 0.02 0.00 0.43 0.00 0.00 52.55 53.78 2kr4 s ASP 7 Cb -0.73 -2.55 0.13 0.00 -0.30 0.00 0.00 42.92 39.48 2kr4 s ASP 7 CO 0.56 -1.88 0.91 -1.22 -0.17 0.00 0.00 175.17 173.37 2kr4 n TYR 8 N 10.21 0.44 0.32 -5.34 4.01 -1.26 -4.16 117.16 121.38 2kr4 n TYR 8 Ca 0.12 -0.39 0.20 0.00 -0.16 0.00 0.00 57.90 57.66 2kr4 n TYR 8 Cb 0.50 -0.26 1.06 0.00 -0.31 0.00 0.00 39.34 40.32 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 0.47 0.00 0.50 7.72 4.64 -1.97 -1.93 113.55 122.98 2kr4 h SER 9 Ca 0.05 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.37 2kr4 h SER 9 Cb 1.01 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.10 2kr4 h SER 9 CO 0.13 0.00 0.00 -0.67 -0.87 0.00 0.00 176.83 175.42 2kr4 n ASP 10 N -3.22 0.00 -4.77 4.97 2.03 -1.26 -4.91 116.55 109.39 2kr4 n ASP 10 Ca -0.02 -0.00 -0.40 0.00 0.52 0.00 0.00 54.79 54.89 2kr4 n ASP 10 Cb 0.17 -0.31 -0.01 0.00 -0.72 0.00 0.00 41.12 40.26 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 3.30 0.73 -1.67 0.00 -0.73 -5.01 121.76 115.76 2kr4 s ALA 11 Ca 0.22 1.26 -0.13 0.00 0.00 0.00 0.00 51.96 53.31 2kr4 s ALA 11 Cb 0.16 -3.50 0.04 0.00 0.00 0.00 0.00 23.12 19.83 2kr4 s ALA 11 CO 0.38 -0.83 1.12 -1.25 0.00 0.00 0.00 175.76 175.18 2kr4 s PRO 12 N -2.20 2.35 0.61 0.00 0.04 -1.26 -4.90 135.00 129.65 2kr4 s PRO 12 Ca 0.56 1.39 0.38 0.00 0.04 0.00 0.00 61.00 63.37 2kr4 s PRO 12 Cb -0.39 -1.89 1.99 0.00 0.04 0.00 0.00 34.50 34.25 2kr4 s PRO 12 CO 0.50 -1.60 2.24 0.22 0.04 0.00 0.00 177.00 178.40 2kr4 h ASP 13 N -0.57 0.00 1.26 6.66 3.58 -1.95 -1.51 116.42 123.89 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 0.02 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 -2.04 -3.18 114.58 113.75 2kr4 h GLU 14 Ca -0.00 0.00 -0.02 0.00 0.07 0.00 0.00 59.36 59.41 2kr4 h GLU 14 Cb 0.15 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 29.40 2kr4 h GLU 14 CO 0.00 0.00 -1.47 1.19 0.07 0.00 0.00 179.01 178.81 2kr4 n PHE 15 N -2.36 0.56 -3.54 2.06 3.01 -0.57 -4.94 117.46 111.66 2kr4 n PHE 15 Ca 0.04 0.16 -0.37 0.00 1.01 0.00 0.00 57.45 58.30 2kr4 n PHE 15 Cb 0.37 -0.79 -0.07 0.00 -0.01 0.00 0.00 39.48 38.99 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 -3.38 4.11 0.20 -1.08 0.52 -1.19 -1.92 118.95 116.21 2kr4 s ARG 16 Ca -0.04 0.17 -0.30 0.00 -0.52 0.00 0.00 55.73 55.04 2kr4 s ARG 16 Cb 0.11 -3.36 -0.08 0.00 0.52 0.00 0.00 34.95 32.14 2kr4 s ARG 16 CO 0.84 0.38 1.00 0.34 0.02 0.00 0.00 175.30 177.88 2kr4 s ASP 17 N -0.00 7.49 0.24 0.23 -1.08 -1.15 -4.87 116.67 117.53 2kr4 s ASP 17 Ca 0.19 1.97 0.21 0.00 -0.52 0.00 0.00 52.55 54.40 2kr4 s ASP 17 Cb -0.14 -2.61 0.95 0.00 -1.46 0.00 0.00 42.92 39.67 2kr4 s ASP 17 CO 0.06 -0.01 1.63 -0.81 0.52 0.00 0.00 175.17 176.57 2kr4 n PRO 18 N 1.96 0.15 -0.04 4.34 -0.04 -1.26 -0.76 135.00 139.34 2kr4 n PRO 18 Ca 0.00 0.48 -0.00 0.00 -0.04 0.00 0.00 63.50 63.94 2kr4 n PRO 18 Cb 0.47 -1.85 -0.00 0.00 -0.04 0.00 0.00 33.50 32.09 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 -0.00 0.00 1.53 5.85 -1.99 -3.41 115.31 117.28 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 0.22 0.00 0.00 0.00 0.37 0.00 0.00 40.66 41.25 2kr4 h LEU 19 CO 0.00 0.46 -0.59 0.24 -0.34 0.00 0.00 178.44 178.21 2kr4 h MET 20 N -0.93 0.00 -6.20 1.25 2.86 -1.95 -3.48 114.93 106.48 2kr4 h MET 20 Ca -0.00 0.00 -0.46 0.00 -2.06 0.00 0.00 59.70 57.18 2kr4 h MET 20 Cb 0.00 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 -0.75 -3.47 1.06 0.00 0.00 176.91 173.75 2kr4 n ASP 21 N -2.74 -4.74 -3.96 1.22 2.03 0.06 -4.99 116.55 103.43 2kr4 n ASP 21 Ca 0.02 -0.74 -0.09 0.00 0.52 0.00 0.00 54.79 54.50 2kr4 n ASP 21 Cb 0.53 -4.11 -0.08 0.00 -0.72 0.00 0.00 41.12 36.74 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 -3.34 0.12 -0.03 5.18 -1.32 -1.26 -4.92 115.64 110.07 2kr4 s THR 22 Ca 0.59 -1.42 -0.31 0.00 -1.21 0.00 0.00 61.69 59.33 2kr4 s THR 22 Cb -0.29 -1.62 -0.10 0.00 -1.51 0.00 0.00 72.50 68.99 2kr4 s THR 22 CO 0.81 -0.56 1.97 -0.11 -2.21 0.00 0.00 174.62 174.52 2kr4 n LEU 23 N -0.09 3.84 0.03 9.08 0.00 -1.26 -2.95 117.00 125.65 2kr4 n LEU 23 Ca -0.11 0.87 -0.09 0.00 0.00 0.00 0.00 56.01 56.68 2kr4 n LEU 23 Cb 0.63 -1.47 0.05 0.00 0.00 0.00 0.00 43.42 42.63 2kr4 n LEU 23 CO 0.25 0.05 0.44 0.00 0.00 0.00 0.00 177.39 178.12 2kr4 h MET 24 N 10.47 0.49 0.00 1.96 -0.00 -1.75 -3.47 114.93 122.62 2kr4 h MET 24 Ca -0.49 -0.33 0.00 0.00 -0.00 0.00 0.00 59.70 58.88 2kr4 h MET 24 Cb 1.25 0.05 0.00 0.00 -0.00 0.00 0.00 31.60 32.90 2kr4 h MET 24 CO 0.95 0.95 0.00 2.41 -0.00 0.00 0.00 176.91 181.21 2kr4 n THR 25 N -3.92 0.00 -3.76 -0.10 -1.04 -1.26 -4.70 114.28 99.51 2kr4 n THR 25 Ca -0.04 0.00 -0.28 0.00 -2.04 0.00 0.00 64.05 61.70 2kr4 n THR 25 Cb 0.64 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 69.03 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 -0.05 3.87 0.19 8.00 1.01 -1.26 -4.88 116.67 123.55 2kr4 s ASP 26 Ca 0.00 -3.62 -0.30 0.00 0.71 0.00 0.00 52.55 49.34 2kr4 s ASP 26 Cb 0.00 -1.30 -0.08 0.00 1.01 0.00 0.00 42.92 42.55 2kr4 s ASP 26 CO 0.00 -0.11 1.25 -2.16 0.21 0.00 0.00 175.17 174.36 2kr4 s PRO 27 N -1.01 4.45 -0.02 8.23 0.04 -1.26 -1.51 135.00 143.91 2kr4 s PRO 27 Ca 0.27 1.96 0.03 0.00 0.04 0.00 0.00 61.00 63.30 2kr4 s PRO 27 Cb -0.03 -3.22 -0.00 0.00 0.04 0.00 0.00 34.50 31.29 2kr4 s PRO 27 CO -0.17 -0.16 -0.11 0.08 0.04 0.00 0.00 177.00 176.68 2kr4 s VAL 28 N -0.01 0.89 -0.08 -0.36 1.01 0.63 -0.78 120.40 121.70 2kr4 s VAL 28 Ca 0.54 -0.45 -0.20 0.00 0.00 0.00 0.00 61.98 61.87 2kr4 s VAL 28 Cb -0.34 -0.76 -0.04 0.00 0.00 0.00 0.00 36.38 35.23 2kr4 s VAL 28 CO 0.38 0.26 0.57 -0.60 0.00 0.00 0.00 175.10 175.70 2kr4 s ARG 29 N -0.04 4.35 0.36 2.72 6.06 0.42 -1.30 118.95 131.51 2kr4 s ARG 29 Ca 0.01 0.63 0.01 0.00 -2.50 0.00 0.00 55.73 53.88 2kr4 s ARG 29 Cb -0.07 -3.41 -0.02 0.00 0.06 0.00 0.00 34.95 31.50 2kr4 s ARG 29 CO 0.00 0.19 0.55 -0.51 -2.50 0.00 0.00 175.30 173.03 2kr4 s LEU 30 N 0.46 3.96 0.55 -0.88 1.02 -0.10 -3.03 118.68 120.67 2kr4 s LEU 30 Ca 0.30 0.34 0.33 0.00 0.02 0.00 0.00 54.13 55.12 2kr4 s LEU 30 Cb -0.17 -3.20 1.56 0.00 0.02 0.00 0.00 46.19 44.40 2kr4 s LEU 30 CO 0.14 -0.37 2.07 1.55 0.02 0.00 0.00 176.35 179.76 2kr4 h PRO 31 N 0.73 0.00 0.00 1.29 0.13 -1.89 -1.25 132.00 131.00 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 1.23 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.36 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 -3.28 0.00 0.00 1.44 3.41 -1.26 -4.90 113.62 109.02 2kr4 n SER 32 Ca -0.01 -0.02 0.00 0.00 -0.26 0.00 0.00 58.87 58.58 2kr4 n SER 32 Cb 0.25 -0.29 0.00 0.00 -0.26 0.00 0.00 64.21 63.91 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 0.63 0.74 3.77 5.00 0.00 -0.47 -5.07 105.19 109.79 2kr4 n GLY 33 Ca 0.11 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.73 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 -2.82 3.06 -0.12 2.61 2.01 -1.25 -4.81 115.64 114.31 2kr4 s THR 34 Ca 0.00 1.02 -0.05 0.00 0.31 0.00 0.00 61.69 62.97 2kr4 s THR 34 Cb 0.00 -3.63 -0.04 0.00 0.01 0.00 0.00 72.50 68.84 2kr4 s THR 34 CO 0.00 0.21 0.07 -0.69 -0.69 0.00 0.00 174.62 173.52 2kr4 s VAL 35 N -1.21 4.91 0.10 3.82 1.01 -1.26 -0.93 120.40 126.84 2kr4 s VAL 35 Ca 0.49 -0.01 -0.13 0.00 0.00 0.00 0.00 61.98 62.32 2kr4 s VAL 35 Cb -0.35 -3.13 0.02 0.00 0.00 0.00 0.00 36.38 32.92 2kr4 s VAL 35 CO 0.46 0.58 0.32 -0.32 0.00 0.00 0.00 175.10 176.14 2kr4 s MET 36 N -0.67 0.96 0.10 2.72 0.00 -0.42 -4.96 119.30 117.03 2kr4 s MET 36 Ca 0.12 -0.75 -0.31 0.00 0.00 0.00 0.00 55.69 54.75 2kr4 s MET 36 Cb -0.12 0.41 -0.08 0.00 0.00 0.00 0.00 34.83 35.05 2kr4 s MET 36 CO 0.02 -0.35 1.47 0.34 0.00 0.00 0.00 175.02 176.51 2kr4 s ASP 37 N -2.70 6.75 0.26 1.11 -1.08 -1.26 -0.27 116.67 119.47 2kr4 s ASP 37 Ca 0.02 2.37 -0.05 0.00 -0.52 0.00 0.00 52.55 54.37 2kr4 s ASP 37 Cb 0.02 -2.58 0.50 0.00 -1.46 0.00 0.00 42.92 39.40 2kr4 s ASP 37 CO -0.10 -0.74 1.64 -0.09 0.52 0.00 0.00 175.17 176.40 2kr4 h ARG 38 N 7.25 0.13 -0.31 4.34 2.43 -1.60 -1.77 114.38 124.84 2kr4 h ARG 38 Ca -0.42 -0.01 -0.14 0.00 -0.81 0.00 0.00 59.98 58.61 2kr4 h ARG 38 Cb 1.20 -0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.71 2kr4 h ARG 38 CO 0.89 0.09 -0.38 1.03 -1.51 0.00 0.00 179.97 180.09 2kr4 h SER 39 N 0.13 0.77 -0.12 -3.80 0.87 -1.92 -2.21 113.55 107.26 2kr4 h SER 39 Ca 0.44 -0.34 -0.20 0.00 -1.23 0.00 0.00 61.79 60.46 2kr4 h SER 39 Cb 0.81 -0.22 0.01 0.00 -0.44 0.00 0.00 62.40 62.57 2kr4 h SER 39 CO -0.66 1.06 -0.71 0.40 -0.53 0.00 0.00 176.83 176.39 2kr4 h ILE 40 N 0.60 1.31 -0.39 2.23 2.04 -1.81 -1.37 117.51 120.11 2kr4 h ILE 40 Ca 0.05 -1.95 -0.10 0.00 1.00 0.00 0.00 64.86 63.87 2kr4 h ILE 40 Cb 0.91 2.09 -0.01 0.00 -0.74 0.00 0.00 36.82 39.07 2kr4 h ILE 40 CO 0.08 0.61 -0.15 -0.29 0.00 0.00 0.00 178.15 178.40 2kr4 h ILE 41 N 0.39 1.28 -0.09 -0.67 6.09 -1.37 -0.92 117.51 122.21 2kr4 h ILE 41 Ca -0.05 -1.26 -0.11 0.00 -1.37 0.00 0.00 64.86 62.07 2kr4 h ILE 41 Cb 1.35 1.27 -0.01 0.00 0.47 0.00 0.00 36.82 39.90 2kr4 h ILE 41 CO 0.15 0.42 -0.44 0.17 -3.07 0.00 0.00 178.15 175.38 2kr4 h LEU 42 N 0.59 0.21 -0.23 2.19 8.10 -1.43 -0.41 115.31 124.33 2kr4 h LEU 42 Ca 0.09 -0.09 -0.03 0.00 0.11 0.00 0.00 57.88 57.97 2kr4 h LEU 42 Cb 0.68 -0.06 -0.01 0.00 -0.44 0.00 0.00 40.66 40.84 2kr4 h LEU 42 CO 0.05 0.62 0.04 -0.09 -4.11 0.00 0.00 178.44 174.96 2kr4 h ARG 43 N 0.17 0.38 -0.22 0.17 2.43 -1.16 -2.64 114.38 113.51 2kr4 h ARG 43 Ca 0.01 -0.10 -0.12 0.00 -0.81 0.00 0.00 59.98 58.96 2kr4 h ARG 43 Cb 0.84 -0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.33 2kr4 h ARG 43 CO 0.07 0.51 -0.37 1.25 -1.51 0.00 0.00 179.97 179.91 2kr4 h HIS 44 N 0.19 0.57 -0.65 2.20 2.76 -0.92 -2.61 115.15 116.69 2kr4 h HIS 44 Ca 0.07 -0.15 0.07 0.00 -2.20 0.00 0.00 60.37 58.15 2kr4 h HIS 44 Cb 0.31 -0.13 -0.04 0.00 1.55 0.00 0.00 27.41 29.10 2kr4 h HIS 44 CO 0.02 0.79 0.43 -0.07 -1.30 0.00 0.00 177.93 177.80 2kr4 h LEU 45 N 0.41 0.55 -0.58 0.26 3.38 -1.04 0.61 115.31 118.90 2kr4 h LEU 45 Ca 0.04 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.97 2kr4 h LEU 45 Cb 0.84 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.45 2kr4 h LEU 45 CO 0.07 0.35 0.20 0.25 0.09 0.00 0.00 178.44 179.40 2kr4 h LEU 46 N 0.62 0.82 -0.25 1.67 6.46 -1.10 -3.26 115.31 120.27 2kr4 h LEU 46 Ca 0.28 -0.19 -0.06 0.00 -0.12 0.00 0.00 57.88 57.79 2kr4 h LEU 46 Cb 0.30 -0.21 -0.01 0.00 -0.73 0.00 0.00 40.66 40.01 2kr4 h LEU 46 CO -0.09 0.80 -0.07 -1.13 -0.62 0.00 0.00 178.44 177.33 2kr4 h ASN 47 N 0.80 0.50 -4.68 1.25 -1.24 -1.00 -3.48 115.58 107.73 2kr4 h ASN 47 Ca 0.19 -0.37 0.01 0.00 0.71 0.00 0.00 56.30 56.84 2kr4 h ASN 47 Cb 0.25 -0.14 -0.19 0.00 0.73 0.00 0.00 38.32 38.98 2kr4 h ASN 47 CO -0.01 0.76 0.35 -0.44 -1.29 0.00 0.00 177.43 176.79 2kr4 s SER 48 N -6.11 -0.51 -0.24 1.15 0.01 0.10 -5.06 113.70 103.04 2kr4 s SER 48 Ca -0.13 0.41 -0.06 0.00 1.31 0.00 0.00 55.95 57.47 2kr4 s SER 48 Cb 0.07 0.45 -0.21 0.00 0.21 0.00 0.00 66.02 66.55 2kr4 s SER 48 CO 0.77 -0.59 3.15 -0.81 0.41 0.00 0.00 173.24 176.17 2kr4 n PRO 49 N 0.48 2.00 -3.94 12.44 -0.04 -1.26 -3.73 135.00 140.95 2kr4 n PRO 49 Ca -0.14 -1.06 -0.08 0.00 -0.04 0.00 0.00 63.50 62.17 2kr4 n PRO 49 Cb 0.59 -2.07 -0.08 0.00 -0.04 0.00 0.00 33.50 31.91 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 1.47 0.16 0.17 0.52 -4.23 -1.25 -1.58 115.64 110.89 2kr4 s THR 50 Ca 0.59 -1.40 -0.31 0.00 -1.18 0.00 0.00 61.69 59.40 2kr4 s THR 50 Cb 0.26 -1.45 -0.09 0.00 1.34 0.00 0.00 72.50 72.56 2kr4 s THR 50 CO -0.01 -0.72 1.39 -0.62 -0.54 0.00 0.00 174.62 174.12 2kr4 s ASP 51 N -2.89 6.80 0.54 3.99 -1.08 -0.35 -4.49 116.67 119.19 2kr4 s ASP 51 Ca 0.07 2.42 0.30 0.00 -0.52 0.00 0.00 52.55 54.82 2kr4 s ASP 51 Cb 0.06 -2.60 1.56 0.00 -1.46 0.00 0.00 42.92 40.47 2kr4 s ASP 51 CO -0.09 -0.63 2.10 1.55 0.52 0.00 0.00 175.17 178.61 2kr4 h PRO 52 N 6.08 0.00 0.00 4.34 0.13 -1.93 -2.67 132.00 137.95 2kr4 h PRO 52 Ca -0.44 0.00 -0.19 0.00 -0.87 0.00 0.00 66.00 64.51 2kr4 h PRO 52 Cb 1.21 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.31 2kr4 h PRO 52 CO 0.83 0.09 -1.71 1.19 -0.23 0.00 0.00 178.00 178.16 2kr4 n PHE 53 N -3.52 0.00 0.03 1.56 3.72 -1.26 -4.80 117.46 113.19 2kr4 n PHE 53 Ca -0.02 0.00 0.10 0.00 -0.05 0.00 0.00 57.45 57.48 2kr4 n PHE 53 Cb 0.22 -0.48 -0.15 0.00 -0.94 0.00 0.00 39.48 38.13 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 -2.84 0.52 -0.24 4.37 3.02 -1.25 -5.01 115.26 113.83 2kr4 n ASN 54 Ca -0.22 -0.05 -0.03 0.00 -0.03 0.00 0.00 54.58 54.25 2kr4 n ASN 54 Cb 0.74 1.86 -0.01 0.00 -0.61 0.00 0.00 39.78 41.75 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 -2.15 -1.24 -1.77 3.52 5.12 -1.01 -4.99 116.66 114.15 2kr4 n ARG 55 Ca -0.03 0.48 -0.35 0.00 -1.93 0.00 0.00 57.85 56.02 2kr4 n ARG 55 Cb 0.50 -4.49 0.06 0.00 -1.16 0.00 0.00 32.46 27.37 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 -1.74 2.66 0.35 5.56 -2.07 -1.26 -4.71 119.66 118.45 2kr4 s GLN 56 Ca 0.00 1.73 -0.28 0.00 -1.82 0.00 0.00 55.36 54.99 2kr4 s GLN 56 Cb 0.00 -1.90 -0.10 0.00 -1.09 0.00 0.00 33.01 29.92 2kr4 s GLN 56 CO 0.00 -1.43 1.37 -1.64 -1.32 0.00 0.00 175.29 172.26 2kr4 s MET 57 N -3.65 4.26 -0.17 9.60 -1.94 -1.26 -1.21 119.30 124.92 2kr4 s MET 57 Ca 0.75 2.33 -0.15 0.00 -1.71 0.00 0.00 55.69 56.91 2kr4 s MET 57 Cb -0.28 -3.02 0.04 0.00 2.01 0.00 0.00 34.83 33.58 2kr4 s MET 57 CO 0.39 -0.32 0.44 -1.17 -0.01 0.00 0.00 175.02 174.35 2kr4 s LEU 58 N -1.92 0.30 0.07 -0.03 1.98 -0.61 -4.79 118.68 113.68 2kr4 s LEU 58 Ca 0.50 0.89 0.03 0.00 -2.89 0.00 0.00 54.13 52.67 2kr4 s LEU 58 Cb -0.42 1.52 -0.03 0.00 0.66 0.00 0.00 46.19 47.92 2kr4 s LEU 58 CO 0.56 -0.15 -0.09 -0.89 -1.89 0.00 0.00 176.35 173.89 2kr4 s THR 59 N 0.24 0.74 0.47 3.68 2.01 -1.26 -3.90 115.64 117.63 2kr4 s THR 59 Ca -0.00 -1.36 0.21 0.00 0.31 0.00 0.00 61.69 60.85 2kr4 s THR 59 Cb -0.03 -1.00 0.38 0.00 0.01 0.00 0.00 72.50 71.87 2kr4 s THR 59 CO 0.01 -0.46 1.94 -0.33 -0.69 0.00 0.00 174.62 175.08 2kr4 h GLU 60 N 4.05 0.22 0.00 4.92 5.08 -1.99 -1.46 114.58 125.40 2kr4 h GLU 60 Ca -0.37 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 57.98 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 0.47 0.14 0.00 -1.13 -1.00 0.00 0.00 179.01 177.49 2kr4 n SER 61 N -4.42 0.66 -0.13 1.42 3.41 -1.26 -2.91 113.62 110.39 2kr4 n SER 61 Ca 0.13 0.66 0.13 0.00 -0.26 0.00 0.00 58.87 59.53 2kr4 n SER 61 Cb 0.60 -0.80 0.41 0.00 -0.26 0.00 0.00 64.21 64.16 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 -2.23 0.50 -3.09 4.33 2.81 -0.55 -4.94 117.12 113.96 2kr4 n MET 62 Ca 0.02 -0.25 -0.31 0.00 -1.81 0.00 0.00 57.70 55.35 2kr4 n MET 62 Cb 0.24 -1.49 -0.05 0.00 -0.71 0.00 0.00 33.22 31.20 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 -2.68 3.99 -0.27 4.03 1.43 -1.14 -4.09 118.68 119.94 2kr4 s LEU 63 Ca 0.21 1.12 -0.17 0.00 -1.03 0.00 0.00 54.13 54.26 2kr4 s LEU 63 Cb 0.19 -3.95 0.08 0.00 0.03 0.00 0.00 46.19 42.54 2kr4 s LEU 63 CO 0.56 -0.26 0.66 -0.70 0.23 0.00 0.00 176.35 176.84 2kr4 s GLU 64 N -3.35 0.69 0.37 1.70 2.12 -1.17 -5.00 118.70 114.07 2kr4 s GLU 64 Ca 0.51 1.14 -0.27 0.00 0.36 0.00 0.00 54.97 56.71 2kr4 s GLU 64 Cb -0.10 0.17 -0.09 0.00 0.26 0.00 0.00 34.13 34.36 2kr4 s GLU 64 CO 0.25 -0.14 1.21 -1.25 -0.54 0.00 0.00 175.26 174.78 2kr4 s PRO 65 N 1.39 4.17 -0.40 4.30 0.04 -1.26 -0.44 135.00 142.80 2kr4 s PRO 65 Ca -0.08 1.96 -0.22 0.00 0.04 0.00 0.00 61.00 62.70 2kr4 s PRO 65 Cb -0.05 -2.83 0.01 0.00 0.04 0.00 0.00 34.50 31.67 2kr4 s PRO 65 CO -0.16 -0.25 0.72 0.08 0.04 0.00 0.00 177.00 177.43 2kr4 s VAL 66 N -1.30 4.76 0.08 -0.36 1.01 0.04 -4.83 120.40 119.80 2kr4 s VAL 66 Ca 0.54 0.55 -0.11 0.00 0.00 0.00 0.00 61.98 62.96 2kr4 s VAL 66 Cb -0.34 -4.21 -0.25 0.00 0.00 0.00 0.00 36.38 31.58 2kr4 s VAL 66 CO 0.43 -0.51 1.17 1.55 0.00 0.00 0.00 175.10 177.74 2kr4 h PRO 67 N 8.69 0.57 0.00 2.72 0.13 -1.95 -2.69 132.00 139.47 2kr4 h PRO 67 Ca -0.25 -0.70 -0.01 0.00 -0.87 0.00 0.00 66.00 64.17 2kr4 h PRO 67 Cb 1.10 0.22 -0.00 0.00 0.13 0.00 0.00 31.00 32.45 2kr4 h PRO 67 CO 0.90 1.30 -0.03 1.05 -0.23 0.00 0.00 178.00 180.99 2kr4 h GLU 68 N 0.28 0.00 0.04 0.86 4.11 -2.00 -1.13 114.58 116.75 2kr4 h GLU 68 Ca -0.15 0.00 -0.33 0.00 0.07 0.00 0.00 59.36 58.95 2kr4 h GLU 68 Cb 1.80 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 31.01 2kr4 h GLU 68 CO 0.21 0.03 -1.85 1.28 0.07 0.00 0.00 179.01 178.74 2kr4 n LEU 69 N -3.16 2.26 -0.35 3.06 4.77 -1.25 -4.03 117.00 118.30 2kr4 n LEU 69 Ca -0.00 0.27 -0.03 0.00 -0.03 0.00 0.00 56.01 56.22 2kr4 n LEU 69 Cb 0.26 -0.99 0.10 0.00 -2.33 0.00 0.00 43.42 40.46 2kr4 n LEU 69 CO 0.26 0.59 1.24 0.50 -1.33 0.00 0.00 177.39 178.65 2kr4 h LYS 70 N -0.53 1.26 -0.26 3.23 3.64 -1.28 0.80 116.57 123.43 2kr4 h LYS 70 Ca -0.46 -0.10 -0.09 0.00 -1.27 0.00 0.00 60.65 58.73 2kr4 h LYS 70 Cb 1.66 -0.27 -0.01 0.00 -0.41 0.00 0.00 32.23 33.20 2kr4 h LYS 70 CO -0.14 0.87 -0.22 1.49 -2.27 0.00 0.00 179.45 179.18 2kr4 h GLU 71 N 1.29 0.47 -0.16 1.90 4.81 -1.45 -1.93 114.58 119.51 2kr4 h GLU 71 Ca 0.34 -0.17 -0.19 0.00 -0.13 0.00 0.00 59.36 59.21 2kr4 h GLU 71 Cb -0.08 -0.03 0.01 0.00 0.63 0.00 0.00 28.75 29.27 2kr4 h GLU 71 CO -0.07 0.67 -0.65 1.96 -0.73 0.00 0.00 179.01 180.19 2kr4 h GLN 72 N 0.42 0.72 0.05 1.92 4.20 -1.54 -3.11 115.11 117.78 2kr4 h GLN 72 Ca 0.07 -0.56 0.01 0.00 0.06 0.00 0.00 58.65 58.22 2kr4 h GLN 72 Cb 0.62 0.11 -0.01 0.00 0.30 0.00 0.00 27.48 28.50 2kr4 h GLN 72 CO 0.04 1.18 -0.08 0.82 -0.67 0.00 0.00 178.83 180.13 2kr4 h ILE 73 N 0.42 0.81 -0.16 2.54 2.04 -0.71 -1.23 117.51 121.23 2kr4 h ILE 73 Ca -0.04 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.75 2kr4 h ILE 73 Cb 1.28 0.81 -0.01 0.00 -0.74 0.00 0.00 36.82 38.16 2kr4 h ILE 73 CO 0.14 0.00 -0.21 0.06 0.00 0.00 0.00 178.15 178.13 2kr4 h GLN 74 N -0.16 0.27 -0.30 2.37 -0.00 -1.46 -0.10 115.11 115.74 2kr4 h GLN 74 Ca 0.01 -0.08 -0.10 0.00 -0.00 0.00 0.00 58.65 58.48 2kr4 h GLN 74 Cb 0.17 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.62 2kr4 h GLN 74 CO -0.04 0.48 -0.21 0.00 -0.00 0.00 0.00 178.83 179.07 2kr4 h ALA 75 N 1.53 0.43 -0.32 0.06 0.00 -1.45 -2.74 119.26 116.77 2kr4 h ALA 75 Ca 0.04 -0.36 -0.03 0.00 0.00 0.00 0.00 54.91 54.56 2kr4 h ALA 75 Cb 0.53 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.21 2kr4 h ALA 75 CO 0.04 0.37 0.06 2.35 0.00 0.00 0.00 179.25 182.07 2kr4 h TRP 76 N 0.41 0.55 -0.70 0.00 7.01 -0.82 -1.41 115.95 120.99 2kr4 h TRP 76 Ca 0.06 -0.07 0.06 0.00 2.11 0.00 0.00 58.89 61.05 2kr4 h TRP 76 Cb 0.75 -0.15 -0.04 0.00 -2.10 0.00 0.00 29.16 27.62 2kr4 h TRP 76 CO 0.07 0.58 0.46 0.52 -2.79 0.00 0.00 178.44 177.28 2kr4 h MET 77 N 0.35 0.71 -0.21 2.65 2.86 -1.09 -0.52 114.93 119.68 2kr4 h MET 77 Ca 0.10 -0.04 -0.06 0.00 -2.06 0.00 0.00 59.70 57.63 2kr4 h MET 77 Cb 0.33 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 31.82 2kr4 h MET 77 CO 0.00 0.47 -0.11 -0.09 1.06 0.00 0.00 176.91 178.24 2kr4 h ARG 78 N 0.73 0.44 -0.66 1.72 2.43 -1.25 -3.12 114.38 114.67 2kr4 h ARG 78 Ca 0.30 -0.20 -0.06 0.00 -0.81 0.00 0.00 59.98 59.21 2kr4 h ARG 78 Cb 0.24 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.75 2kr4 h ARG 78 CO -0.10 0.74 0.17 1.49 -1.51 0.00 0.00 179.97 180.76 2kr4 h GLU 79 N 0.14 1.03 0.00 0.20 4.81 -0.68 -2.55 114.58 117.52 2kr4 h GLU 79 Ca 0.04 -0.23 -0.03 0.00 -0.13 0.00 0.00 59.36 59.02 2kr4 h GLU 79 Cb 0.61 -0.15 -0.00 0.00 0.63 0.00 0.00 28.75 29.84 2kr4 h GLU 79 CO 0.03 0.91 -0.13 0.87 -0.73 0.00 0.00 179.01 179.96 2kr4 h LYS 80 N 0.99 0.00 -0.01 1.92 1.79 -1.17 -2.33 116.57 117.75 2kr4 h LYS 80 Ca 0.21 0.00 -0.21 0.00 -2.18 0.00 0.00 60.65 58.47 2kr4 h LYS 80 Cb 0.33 0.00 -0.00 0.00 -1.58 0.00 0.00 32.23 30.98 2kr4 h LYS 80 CO -0.00 0.13 -0.89 1.96 -1.08 0.00 0.00 179.45 179.57 2kr4 h GLN 81 N 0.00 0.35 0.00 3.15 4.20 -1.39 -3.22 115.11 118.19 2kr4 h GLN 81 Ca -0.00 -0.36 0.00 0.00 0.06 0.00 0.00 58.65 58.35 2kr4 h GLN 81 Cb 0.31 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.19 2kr4 h GLN 81 CO 0.02 1.04 0.00 0.77 -0.67 0.00 0.00 178.83 179.99 2kr4 h SER 82 N 0.20 0.00 0.69 1.46 0.02 -1.25 -3.23 113.55 111.45 2kr4 h SER 82 Ca -0.06 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.89 2kr4 h SER 82 Cb 1.51 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.05 2kr4 h SER 82 CO 0.15 0.00 0.00 -1.20 -1.14 0.00 0.00 176.83 174.64 2kr4 n SER 83 N -3.09 0.46 -4.42 3.07 7.64 -0.93 -4.59 113.62 111.77 2kr4 n SER 83 Ca 0.01 0.61 -0.33 0.00 1.01 0.00 0.00 58.87 60.17 2kr4 n SER 83 Cb 0.34 -0.71 -0.14 0.00 -1.01 0.00 0.00 64.21 62.69 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 -3.86 4.24 0.00 6.43 2.15 -1.22 -5.12 116.67 119.29 2kr4 s ASP 84 Ca 0.05 -0.26 0.00 0.00 0.43 0.00 0.00 52.55 52.78 2kr4 s ASP 84 Cb 0.10 -1.60 0.00 0.00 -0.30 0.00 0.00 42.92 41.12 2kr4 s ASP 84 CO 0.36 0.18 0.00 0.00 -0.17 0.00 0.00 175.17 175.55