#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 0.73 0.17 -1.23 0.00 -1.26 -4.98 105.19 98.62 2kr4 n GLY 2 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.15 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 -5.01 1.61 0.02 -2.07 -3.46 113.55 104.64 2kr4 h SER 3 Ca 0.00 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 60.92 2kr4 h SER 3 Cb 0.00 0.00 -0.14 0.00 0.14 0.00 0.00 62.40 62.40 2kr4 h SER 3 CO 0.00 0.00 0.18 0.00 -1.14 0.00 0.00 176.83 175.87 2kr4 s ALA 4 N -3.27 -1.58 0.44 3.77 0.00 -1.26 -5.18 121.76 114.68 2kr4 s ALA 4 Ca 0.07 0.64 -0.10 0.00 0.00 0.00 0.00 51.96 52.57 2kr4 s ALA 4 Cb 0.09 0.66 -0.06 0.00 0.00 0.00 0.00 23.12 23.81 2kr4 s ALA 4 CO 0.56 -0.66 0.81 -1.21 0.00 0.00 0.00 175.76 175.26 2kr4 s GLU 5 N -3.12 3.74 0.34 0.00 2.02 -1.26 -5.07 118.70 115.34 2kr4 s GLU 5 Ca -0.02 0.48 -0.27 0.00 0.02 0.00 0.00 54.97 55.18 2kr4 s GLU 5 Cb -0.01 -2.35 -0.09 0.00 0.10 0.00 0.00 34.13 31.78 2kr4 s GLU 5 CO -0.07 -0.12 1.12 0.42 0.02 0.00 0.00 175.26 176.63 2kr4 s ILE 6 N -2.50 3.40 -0.73 -1.63 1.09 -1.26 -5.00 121.20 114.56 2kr4 s ILE 6 Ca 0.51 1.27 -0.25 0.00 -1.10 0.00 0.00 60.65 61.09 2kr4 s ILE 6 Cb -0.10 -3.76 0.05 0.00 -1.06 0.00 0.00 42.46 37.59 2kr4 s ILE 6 CO 0.35 0.20 1.17 -0.62 -0.10 0.00 0.00 174.94 175.94 2kr4 s ASP 7 N -1.06 6.19 0.00 3.58 2.15 -1.26 -4.94 116.67 121.33 2kr4 s ASP 7 Ca 0.51 -0.74 -0.02 0.00 0.43 0.00 0.00 52.55 52.73 2kr4 s ASP 7 Cb -0.30 -2.50 -0.08 0.00 -0.30 0.00 0.00 42.92 39.74 2kr4 s ASP 7 CO 0.38 -1.66 2.22 -1.22 -0.17 0.00 0.00 175.17 174.73 2kr4 n TYR 8 N 8.66 0.00 0.30 -5.34 4.01 -1.26 -4.57 117.16 118.96 2kr4 n TYR 8 Ca 0.02 -1.01 0.18 0.00 -0.16 0.00 0.00 57.90 56.93 2kr4 n TYR 8 Cb 0.48 -0.79 1.00 0.00 -0.31 0.00 0.00 39.34 39.72 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 2.07 0.00 0.32 7.72 0.02 -1.97 -2.23 113.55 119.47 2kr4 h SER 9 Ca 0.05 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.00 2kr4 h SER 9 Cb 1.01 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.55 2kr4 h SER 9 CO 0.09 0.00 -0.02 -0.67 -1.14 0.00 0.00 176.83 175.09 2kr4 n ASP 10 N -3.54 0.14 -4.76 3.07 2.03 -1.26 -4.95 116.55 107.27 2kr4 n ASP 10 Ca -0.02 -0.56 -0.39 0.00 0.52 0.00 0.00 54.79 54.33 2kr4 n ASP 10 Cb 0.13 -0.14 0.01 0.00 -0.72 0.00 0.00 41.12 40.40 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 -2.34 3.10 0.63 -1.67 0.00 -0.84 -5.01 121.76 115.62 2kr4 s ALA 11 Ca 0.36 1.29 -0.15 0.00 0.00 0.00 0.00 51.96 53.46 2kr4 s ALA 11 Cb 0.21 -3.53 -0.02 0.00 0.00 0.00 0.00 23.12 19.78 2kr4 s ALA 11 CO 0.43 -1.07 1.08 -1.25 0.00 0.00 0.00 175.76 174.95 2kr4 s PRO 12 N -2.54 3.08 0.56 0.00 0.04 -1.26 -4.95 135.00 129.92 2kr4 s PRO 12 Ca 0.63 1.26 0.29 0.00 0.04 0.00 0.00 61.00 63.22 2kr4 s PRO 12 Cb -0.39 -2.00 1.65 0.00 0.04 0.00 0.00 34.50 33.80 2kr4 s PRO 12 CO 0.49 -1.01 2.16 -0.44 0.04 0.00 0.00 177.00 178.24 2kr4 h ASP 13 N 0.18 0.00 0.98 6.66 3.32 -1.95 -1.66 116.42 123.95 2kr4 h ASP 13 Ca -0.47 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.58 2kr4 h ASP 13 Cb 1.23 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.78 2kr4 h ASP 13 CO 0.56 0.06 0.00 1.05 -1.72 0.00 0.00 179.24 179.19 2kr4 h GLU 14 N 0.00 0.00 -0.02 3.56 4.11 -2.03 -2.78 114.58 117.42 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 0.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.43 2kr4 h GLU 14 CO 0.01 0.00 -0.29 1.19 0.07 0.00 0.00 179.01 179.99 2kr4 n PHE 15 N -2.79 0.00 -4.29 2.06 3.72 -0.63 -4.99 117.46 110.54 2kr4 n PHE 15 Ca 0.01 0.00 -0.33 0.00 -0.05 0.00 0.00 57.45 57.08 2kr4 n PHE 15 Cb 0.29 -0.03 -0.09 0.00 -0.94 0.00 0.00 39.48 38.72 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 -2.34 2.86 -0.11 -1.08 0.52 -1.05 -1.78 118.95 115.97 2kr4 s ARG 16 Ca 0.24 -0.55 -0.13 0.00 -0.52 0.00 0.00 55.73 54.77 2kr4 s ARG 16 Cb 0.19 -2.71 -0.05 0.00 0.52 0.00 0.00 34.95 32.90 2kr4 s ARG 16 CO 0.48 0.65 0.30 0.34 0.02 0.00 0.00 175.30 177.09 2kr4 s ASP 17 N -1.40 6.53 0.22 0.23 -1.08 -1.08 -4.88 116.67 115.20 2kr4 s ASP 17 Ca 0.18 0.63 0.24 0.00 -0.52 0.00 0.00 52.55 53.08 2kr4 s ASP 17 Cb -0.11 -2.18 0.92 0.00 -1.46 0.00 0.00 42.92 40.09 2kr4 s ASP 17 CO 0.09 0.22 1.71 -0.81 0.52 0.00 0.00 175.17 176.90 2kr4 n PRO 18 N 2.77 0.19 -0.01 4.34 -0.04 -1.26 -0.82 135.00 140.17 2kr4 n PRO 18 Ca -0.14 0.35 -0.20 0.00 -0.04 0.00 0.00 63.50 63.47 2kr4 n PRO 18 Cb 0.53 -1.82 -0.14 0.00 -0.04 0.00 0.00 33.50 32.03 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 0.29 -1.07 1.53 7.12 -1.97 -3.38 115.31 117.82 2kr4 h LEU 19 Ca 0.00 -0.86 -0.08 0.00 0.13 0.00 0.00 57.88 57.07 2kr4 h LEU 19 Cb 0.44 -0.10 -0.01 0.00 -0.53 0.00 0.00 40.66 40.46 2kr4 h LEU 19 CO 0.00 1.44 -0.22 -0.03 -0.13 0.00 0.00 178.44 179.49 2kr4 h MET 20 N -0.53 0.39 0.00 1.25 4.05 -1.89 -3.47 114.93 114.74 2kr4 h MET 20 Ca -0.21 -0.13 0.00 0.00 -0.28 0.00 0.00 59.70 59.08 2kr4 h MET 20 Cb 1.54 -0.03 0.00 0.00 -0.80 0.00 0.00 31.60 32.31 2kr4 h MET 20 CO 0.04 0.59 0.00 -3.47 0.23 0.00 0.00 176.91 174.31 2kr4 n ASP 21 N -4.16 -1.12 -2.48 1.39 2.03 -0.00 -4.94 116.55 107.28 2kr4 n ASP 21 Ca -0.00 0.00 -0.10 0.00 0.52 0.00 0.00 54.79 55.21 2kr4 n ASP 21 Cb 0.37 -0.83 -0.01 0.00 -0.72 0.00 0.00 41.12 39.92 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 -2.22 0.00 -1.67 5.18 5.66 -1.26 -4.95 114.28 115.01 2kr4 n THR 22 Ca 0.00 -1.20 -0.46 0.00 -3.05 0.00 0.00 64.05 59.34 2kr4 n THR 22 Cb 0.04 0.81 -0.04 0.00 -1.55 0.00 0.00 70.33 69.59 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 3.72 0.01 1.09 0.00 -1.26 -2.65 117.00 117.91 2kr4 n LEU 23 Ca -0.01 0.95 -0.05 0.00 0.00 0.00 0.00 56.01 56.89 2kr4 n LEU 23 Cb 0.45 -1.44 0.15 0.00 0.00 0.00 0.00 43.42 42.58 2kr4 n LEU 23 CO 0.22 0.04 0.64 0.00 0.00 0.00 0.00 177.39 178.29 2kr4 h MET 24 N 9.58 0.49 0.00 1.96 -0.00 -1.69 -3.47 114.93 121.80 2kr4 h MET 24 Ca -0.49 -0.23 0.00 0.00 -0.00 0.00 0.00 59.70 58.98 2kr4 h MET 24 Cb 1.26 -0.01 0.00 0.00 -0.00 0.00 0.00 31.60 32.85 2kr4 h MET 24 CO 0.94 0.78 0.00 2.41 -0.00 0.00 0.00 176.91 181.05 2kr4 n THR 25 N -4.05 0.00 -3.91 -0.10 -1.04 -1.26 -4.73 114.28 99.18 2kr4 n THR 25 Ca -0.01 0.00 -0.29 0.00 -2.04 0.00 0.00 64.05 61.71 2kr4 n THR 25 Cb 0.48 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.86 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 4.64 0.18 8.00 1.01 -1.26 -4.84 116.67 124.40 2kr4 s ASP 26 Ca 0.00 -3.48 -0.30 0.00 0.71 0.00 0.00 52.55 49.48 2kr4 s ASP 26 Cb 0.00 -1.65 -0.08 0.00 1.01 0.00 0.00 42.92 42.20 2kr4 s ASP 26 CO 0.00 -0.15 1.24 -2.16 0.21 0.00 0.00 175.17 174.31 2kr4 s PRO 27 N -0.94 4.45 -0.05 8.23 0.04 -1.26 -1.93 135.00 143.53 2kr4 s PRO 27 Ca 0.21 1.94 0.02 0.00 0.04 0.00 0.00 61.00 63.21 2kr4 s PRO 27 Cb -0.14 -3.23 0.01 0.00 0.04 0.00 0.00 34.50 31.19 2kr4 s PRO 27 CO -0.09 -0.16 -0.09 0.08 0.04 0.00 0.00 177.00 176.77 2kr4 s VAL 28 N 0.06 0.90 0.06 -0.36 1.01 0.42 -0.91 120.40 121.58 2kr4 s VAL 28 Ca 0.55 -0.35 -0.17 0.00 0.00 0.00 0.00 61.98 62.00 2kr4 s VAL 28 Cb -0.34 -0.85 -0.06 0.00 0.00 0.00 0.00 36.38 35.13 2kr4 s VAL 28 CO 0.37 0.30 0.51 -0.60 0.00 0.00 0.00 175.10 175.68 2kr4 s ARG 29 N 0.67 4.07 0.47 2.72 3.52 0.23 -0.98 118.95 129.66 2kr4 s ARG 29 Ca -0.12 0.59 -0.02 0.00 -0.13 0.00 0.00 55.73 56.04 2kr4 s ARG 29 Cb -0.15 -3.18 -0.01 0.00 -1.56 0.00 0.00 34.95 30.05 2kr4 s ARG 29 CO 0.02 0.63 0.72 -0.51 -0.81 0.00 0.00 175.30 175.36 2kr4 s LEU 30 N -1.24 3.62 0.58 -0.88 1.43 0.21 -3.00 118.68 119.39 2kr4 s LEU 30 Ca 0.29 0.54 0.34 0.00 -1.03 0.00 0.00 54.13 54.26 2kr4 s LEU 30 Cb -0.18 -3.42 1.78 0.00 0.03 0.00 0.00 46.19 44.41 2kr4 s LEU 30 CO 0.17 -0.69 2.17 1.55 0.23 0.00 0.00 176.35 179.79 2kr4 h PRO 31 N 0.30 0.00 0.00 1.29 0.13 -1.89 -1.60 132.00 130.24 2kr4 h PRO 31 Ca -0.47 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.66 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 0.05 0.00 -1.13 -0.23 0.00 0.00 178.00 177.28 2kr4 n SER 32 N -3.41 0.00 0.00 1.44 3.41 -1.26 -4.91 113.62 108.89 2kr4 n SER 32 Ca -0.02 0.35 0.00 0.00 -0.26 0.00 0.00 58.87 58.94 2kr4 n SER 32 Cb 0.18 -0.43 0.00 0.00 -0.26 0.00 0.00 64.21 63.69 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 0.37 1.25 3.77 5.00 0.00 -0.60 -5.06 105.19 109.92 2kr4 n GLY 33 Ca 0.06 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.70 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 2.93 -0.09 2.61 2.01 -1.26 -4.75 115.64 114.64 2kr4 s THR 34 Ca 0.00 0.77 -0.05 0.00 0.31 0.00 0.00 61.69 62.72 2kr4 s THR 34 Cb 0.00 -3.43 -0.04 0.00 0.01 0.00 0.00 72.50 69.05 2kr4 s THR 34 CO 0.00 0.06 0.10 -0.69 -0.69 0.00 0.00 174.62 173.40 2kr4 s VAL 35 N -1.39 5.07 0.11 3.82 1.01 -1.26 -0.62 120.40 127.14 2kr4 s VAL 35 Ca 0.59 -0.01 -0.05 0.00 0.00 0.00 0.00 61.98 62.51 2kr4 s VAL 35 Cb -0.33 -3.21 -0.02 0.00 0.00 0.00 0.00 36.38 32.82 2kr4 s VAL 35 CO 0.41 0.57 0.14 -0.32 0.00 0.00 0.00 175.10 175.90 2kr4 s MET 36 N -1.12 0.91 0.15 2.72 0.00 -0.15 -4.97 119.30 116.85 2kr4 s MET 36 Ca 0.16 -1.19 -0.31 0.00 0.00 0.00 0.00 55.69 54.36 2kr4 s MET 36 Cb -0.12 0.30 -0.08 0.00 0.00 0.00 0.00 34.83 34.93 2kr4 s MET 36 CO 0.05 -0.28 1.35 0.34 0.00 0.00 0.00 175.02 176.48 2kr4 s ASP 37 N -2.95 6.86 0.15 1.11 2.15 -1.26 -0.44 116.67 122.29 2kr4 s ASP 37 Ca 0.14 2.35 -0.26 0.00 0.43 0.00 0.00 52.55 55.21 2kr4 s ASP 37 Cb 0.06 -2.60 0.00 0.00 -0.30 0.00 0.00 42.92 40.08 2kr4 s ASP 37 CO -0.04 -0.60 1.59 -0.09 -0.17 0.00 0.00 175.17 175.86 2kr4 h ARG 38 N 6.22 -0.35 -0.30 4.34 2.43 -1.71 -2.23 114.38 122.78 2kr4 h ARG 38 Ca -0.43 0.02 -0.12 0.00 -0.81 0.00 0.00 59.98 58.64 2kr4 h ARG 38 Cb 1.21 0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 30.83 2kr4 h ARG 38 CO 0.83 -0.23 -0.31 0.77 -1.51 0.00 0.00 179.97 179.51 2kr4 h SER 39 N -0.36 0.65 -0.18 -3.80 0.02 -1.93 -2.52 113.55 105.42 2kr4 h SER 39 Ca 0.12 -0.25 -0.15 0.00 -0.84 0.00 0.00 61.79 60.67 2kr4 h SER 39 Cb 0.57 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.93 2kr4 h SER 39 CO -0.47 0.92 -0.46 0.40 -1.14 0.00 0.00 176.83 176.08 2kr4 h ILE 40 N 0.53 1.33 -0.43 3.27 2.04 -1.95 -1.21 117.51 121.08 2kr4 h ILE 40 Ca 0.06 -1.70 -0.05 0.00 1.00 0.00 0.00 64.86 64.17 2kr4 h ILE 40 Cb 0.80 1.92 -0.02 0.00 -0.74 0.00 0.00 36.82 38.78 2kr4 h ILE 40 CO 0.07 0.53 0.08 -0.29 0.00 0.00 0.00 178.15 178.53 2kr4 h ILE 41 N 0.31 1.24 -0.16 -0.67 6.09 -1.39 -0.69 117.51 122.25 2kr4 h ILE 41 Ca -0.01 -0.88 -0.11 0.00 -1.37 0.00 0.00 64.86 62.50 2kr4 h ILE 41 Cb 1.07 0.98 -0.01 0.00 0.47 0.00 0.00 36.82 39.32 2kr4 h ILE 41 CO 0.10 0.31 -0.37 0.17 -3.07 0.00 0.00 178.15 175.29 2kr4 h LEU 42 N 0.58 0.34 -0.47 2.19 8.10 -1.49 -0.49 115.31 124.07 2kr4 h LEU 42 Ca 0.13 -0.14 -0.05 0.00 0.11 0.00 0.00 57.88 57.94 2kr4 h LEU 42 Cb 0.37 -0.09 -0.02 0.00 -0.44 0.00 0.00 40.66 40.48 2kr4 h LEU 42 CO 0.01 0.69 0.09 -0.09 -4.11 0.00 0.00 178.44 175.03 2kr4 h ARG 43 N 0.28 0.76 -0.41 0.17 2.43 -1.09 -1.69 114.38 114.83 2kr4 h ARG 43 Ca 0.03 -0.20 -0.12 0.00 -0.81 0.00 0.00 59.98 58.89 2kr4 h ARG 43 Cb 0.78 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 30.23 2kr4 h ARG 43 CO 0.06 0.77 -0.21 1.25 -1.51 0.00 0.00 179.97 180.33 2kr4 h HIS 44 N 0.64 1.00 -0.65 2.20 2.76 -0.82 -3.06 115.15 117.21 2kr4 h HIS 44 Ca 0.14 -0.25 0.04 0.00 -2.20 0.00 0.00 60.37 58.11 2kr4 h HIS 44 Cb 0.36 -0.23 -0.04 0.00 1.55 0.00 0.00 27.41 29.05 2kr4 h HIS 44 CO 0.02 1.03 0.43 -0.07 -1.30 0.00 0.00 177.93 178.05 2kr4 h LEU 45 N 0.69 0.64 -1.85 0.26 3.38 -1.03 0.86 115.31 118.26 2kr4 h LEU 45 Ca 0.09 -0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 2kr4 h LEU 45 Cb 0.77 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.37 2kr4 h LEU 45 CO 0.06 0.44 -0.14 0.25 0.09 0.00 0.00 178.44 179.14 2kr4 h LEU 46 N 0.74 0.00 0.02 1.67 5.85 -1.21 -3.24 115.31 119.15 2kr4 h LEU 46 Ca 0.27 0.00 -0.27 0.00 0.84 0.00 0.00 57.88 58.72 2kr4 h LEU 46 Cb 0.13 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.13 2kr4 h LEU 46 CO -0.08 0.14 -1.48 0.59 -0.34 0.00 0.00 178.44 177.27 2kr4 n ASN 47 N -3.83 1.91 -3.72 1.25 3.02 -0.46 -5.04 115.26 108.39 2kr4 n ASN 47 Ca -0.02 0.38 -0.14 0.00 -0.03 0.00 0.00 54.58 54.77 2kr4 n ASN 47 Cb 0.24 -0.94 -0.09 0.00 -0.61 0.00 0.00 39.78 38.38 2kr4 n ASN 47 CO 0.00 0.00 0.00 -0.44 -2.62 0.00 0.00 177.26 174.20 2kr4 s SER 48 N -6.93 -0.36 -1.12 6.41 0.01 0.17 -5.07 113.70 106.82 2kr4 s SER 48 Ca -0.28 0.52 -0.09 0.00 1.31 0.00 0.00 55.95 57.41 2kr4 s SER 48 Cb 0.07 0.60 -0.14 0.00 0.21 0.00 0.00 66.02 66.76 2kr4 s SER 48 CO 0.62 -0.31 3.09 -0.81 0.41 0.00 0.00 173.24 176.23 2kr4 n PRO 49 N 2.01 3.12 -3.89 12.44 -0.04 -1.26 -3.63 135.00 143.75 2kr4 n PRO 49 Ca -0.17 -1.81 -0.09 0.00 -0.04 0.00 0.00 63.50 61.39 2kr4 n PRO 49 Cb 0.57 -2.55 -0.07 0.00 -0.04 0.00 0.00 33.50 31.41 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 1.91 0.10 0.20 0.52 -4.23 -1.24 -1.69 115.64 111.22 2kr4 s THR 50 Ca 0.67 -1.24 -0.30 0.00 -1.18 0.00 0.00 61.69 59.64 2kr4 s THR 50 Cb 0.21 -1.56 -0.09 0.00 1.34 0.00 0.00 72.50 72.40 2kr4 s THR 50 CO -0.04 -0.46 1.26 -0.62 -0.54 0.00 0.00 174.62 174.22 2kr4 s ASP 51 N -2.91 6.97 0.55 3.99 -1.08 -0.13 -4.55 116.67 119.52 2kr4 s ASP 51 Ca 0.11 2.35 0.31 0.00 -0.52 0.00 0.00 52.55 54.80 2kr4 s ASP 51 Cb 0.04 -2.61 1.62 0.00 -1.46 0.00 0.00 42.92 40.51 2kr4 s ASP 51 CO -0.06 -0.46 2.12 1.55 0.52 0.00 0.00 175.17 178.84 2kr4 h PRO 52 N 5.17 0.00 0.00 4.34 0.13 -1.93 -1.96 132.00 137.75 2kr4 h PRO 52 Ca -0.45 0.00 -0.30 0.00 -0.87 0.00 0.00 66.00 64.38 2kr4 h PRO 52 Cb 1.21 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.29 2kr4 h PRO 52 CO 0.75 0.08 -2.10 1.19 -0.23 0.00 0.00 178.00 177.69 2kr4 n PHE 53 N -3.48 0.00 -0.04 1.56 3.72 -1.26 -4.78 117.46 113.17 2kr4 n PHE 53 Ca -0.02 0.00 0.02 0.00 -0.05 0.00 0.00 57.45 57.40 2kr4 n PHE 53 Cb 0.21 -0.73 -0.14 0.00 -0.94 0.00 0.00 39.48 37.88 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 -3.31 0.84 -0.49 4.37 2.85 -1.25 -5.02 115.26 113.26 2kr4 n ASN 54 Ca -0.36 0.00 -0.06 0.00 -0.11 0.00 0.00 54.58 54.05 2kr4 n ASN 54 Cb 0.84 1.44 -0.03 0.00 1.24 0.00 0.00 39.78 43.27 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 -2.34 -0.96 -1.35 1.20 5.12 -0.74 -4.98 116.66 112.62 2kr4 n ARG 55 Ca -0.14 0.62 -0.31 0.00 -1.93 0.00 0.00 57.85 56.09 2kr4 n ARG 55 Cb 0.72 -4.55 0.08 0.00 -1.16 0.00 0.00 32.46 27.55 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 -2.14 2.32 0.41 5.56 -2.07 -1.26 -4.65 119.66 117.83 2kr4 s GLN 56 Ca 0.00 1.24 -0.26 0.00 -1.82 0.00 0.00 55.36 54.52 2kr4 s GLN 56 Cb 0.00 -1.90 -0.09 0.00 -1.09 0.00 0.00 33.01 29.93 2kr4 s GLN 56 CO 0.00 -1.60 1.35 -1.64 -1.32 0.00 0.00 175.29 172.08 2kr4 s MET 57 N -4.70 3.93 -0.19 9.60 -1.94 -1.26 -0.96 119.30 123.77 2kr4 s MET 57 Ca 0.63 2.27 -0.20 0.00 -1.71 0.00 0.00 55.69 56.68 2kr4 s MET 57 Cb -0.18 -2.77 0.05 0.00 2.01 0.00 0.00 34.83 33.94 2kr4 s MET 57 CO 0.53 -0.56 0.55 -1.17 -0.01 0.00 0.00 175.02 174.36 2kr4 s LEU 58 N -2.44 -0.12 0.07 -0.03 1.98 -0.68 -4.73 118.68 112.73 2kr4 s LEU 58 Ca 0.57 1.06 0.03 0.00 -2.89 0.00 0.00 54.13 52.91 2kr4 s LEU 58 Cb -0.40 1.92 -0.03 0.00 0.66 0.00 0.00 46.19 48.34 2kr4 s LEU 58 CO 0.52 -0.22 -0.10 0.42 -1.89 0.00 0.00 176.35 175.08 2kr4 s THR 59 N 0.16 0.78 0.54 3.68 -4.23 -1.26 -3.64 115.64 111.67 2kr4 s THR 59 Ca -0.01 -1.35 0.21 0.00 -1.18 0.00 0.00 61.69 59.36 2kr4 s THR 59 Cb -0.04 -1.00 0.32 0.00 1.34 0.00 0.00 72.50 73.12 2kr4 s THR 59 CO 0.01 -0.44 2.13 1.05 -0.54 0.00 0.00 174.62 176.83 2kr4 h GLU 60 N 4.07 0.00 0.00 3.99 4.11 -1.98 -2.81 114.58 121.96 2kr4 h GLU 60 Ca -0.37 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.06 2kr4 h GLU 60 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 2kr4 h GLU 60 CO 0.46 0.00 0.00 0.77 0.07 0.00 0.00 179.01 180.31 2kr4 h SER 61 N 0.00 0.00 -0.00 3.06 0.02 -2.04 -3.10 113.55 111.49 2kr4 h SER 61 Ca 0.06 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.01 2kr4 h SER 61 Cb 0.26 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.80 2kr4 h SER 61 CO -0.00 0.00 -0.32 0.23 -1.14 0.00 0.00 176.83 175.60 2kr4 n MET 62 N -2.80 1.51 -2.79 3.45 2.81 -1.06 -4.98 117.12 113.26 2kr4 n MET 62 Ca 0.01 -1.22 -0.34 0.00 -1.81 0.00 0.00 57.70 54.34 2kr4 n MET 62 Cb 0.27 -1.47 -0.07 0.00 -0.71 0.00 0.00 33.22 31.24 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 -2.33 3.99 -0.25 4.03 1.43 -1.18 -4.04 118.68 120.33 2kr4 s LEU 63 Ca 0.22 1.73 -0.15 0.00 -1.03 0.00 0.00 54.13 54.90 2kr4 s LEU 63 Cb 0.19 -4.47 0.07 0.00 0.03 0.00 0.00 46.19 42.01 2kr4 s LEU 63 CO 0.49 -0.35 0.62 -0.70 0.23 0.00 0.00 176.35 176.64 2kr4 s GLU 64 N -3.03 0.65 0.33 1.70 2.12 -1.16 -5.00 118.70 114.31 2kr4 s GLU 64 Ca 0.61 1.08 -0.28 0.00 0.36 0.00 0.00 54.97 56.74 2kr4 s GLU 64 Cb -0.11 0.14 -0.10 0.00 0.26 0.00 0.00 34.13 34.32 2kr4 s GLU 64 CO 0.15 -0.14 1.21 -1.25 -0.54 0.00 0.00 175.26 174.68 2kr4 s PRO 65 N 1.40 4.38 -0.35 4.30 0.04 -1.26 -0.60 135.00 142.90 2kr4 s PRO 65 Ca -0.08 1.99 -0.21 0.00 0.04 0.00 0.00 61.00 62.74 2kr4 s PRO 65 Cb -0.06 -3.01 0.00 0.00 0.04 0.00 0.00 34.50 31.47 2kr4 s PRO 65 CO -0.15 -0.09 0.65 0.08 0.04 0.00 0.00 177.00 177.53 2kr4 s VAL 66 N -1.21 4.87 0.07 -0.36 1.01 -0.09 -4.86 120.40 119.83 2kr4 s VAL 66 Ca 0.49 0.64 -0.12 0.00 0.00 0.00 0.00 61.98 63.00 2kr4 s VAL 66 Cb -0.35 -4.09 -0.26 0.00 0.00 0.00 0.00 36.38 31.68 2kr4 s VAL 66 CO 0.46 -0.32 1.16 1.55 0.00 0.00 0.00 175.10 177.95 2kr4 h PRO 67 N 8.44 0.56 0.00 2.72 0.13 -1.95 -2.68 132.00 139.23 2kr4 h PRO 67 Ca -0.26 -0.71 -0.00 0.00 -0.87 0.00 0.00 66.00 64.15 2kr4 h PRO 67 Cb 1.11 0.23 -0.00 0.00 0.13 0.00 0.00 31.00 32.47 2kr4 h PRO 67 CO 0.84 1.31 -0.02 1.05 -0.23 0.00 0.00 178.00 180.95 2kr4 h GLU 68 N 0.27 0.00 0.05 0.86 4.11 -2.00 -0.86 114.58 117.01 2kr4 h GLU 68 Ca -0.15 0.00 -0.32 0.00 0.07 0.00 0.00 59.36 58.96 2kr4 h GLU 68 Cb 1.83 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.04 2kr4 h GLU 68 CO 0.22 0.02 -1.76 1.28 0.07 0.00 0.00 179.01 178.84 2kr4 n LEU 69 N -3.14 2.24 -0.22 3.06 4.77 -1.25 -3.95 117.00 118.51 2kr4 n LEU 69 Ca -0.00 0.30 -0.01 0.00 -0.03 0.00 0.00 56.01 56.26 2kr4 n LEU 69 Cb 0.27 -1.01 0.20 0.00 -2.33 0.00 0.00 43.42 40.55 2kr4 n LEU 69 CO 0.26 0.57 1.16 0.50 -1.33 0.00 0.00 177.39 178.55 2kr4 h LYS 70 N -0.53 1.00 -0.24 3.23 3.64 -1.20 0.98 116.57 123.45 2kr4 h LYS 70 Ca -0.43 -0.11 -0.11 0.00 -1.27 0.00 0.00 60.65 58.73 2kr4 h LYS 70 Cb 1.65 -0.20 -0.01 0.00 -0.41 0.00 0.00 32.23 33.26 2kr4 h LYS 70 CO -0.11 0.73 -0.31 1.49 -2.27 0.00 0.00 179.45 178.97 2kr4 h GLU 71 N 1.01 0.50 -0.18 1.90 4.81 -1.39 -1.30 114.58 119.92 2kr4 h GLU 71 Ca 0.26 -0.21 -0.21 0.00 -0.13 0.00 0.00 59.36 59.06 2kr4 h GLU 71 Cb 0.02 -0.02 0.01 0.00 0.63 0.00 0.00 28.75 29.39 2kr4 h GLU 71 CO -0.04 0.76 -0.71 1.96 -0.73 0.00 0.00 179.01 180.24 2kr4 h GLN 72 N 0.43 0.81 -0.02 1.92 1.08 -1.50 -3.11 115.11 114.72 2kr4 h GLN 72 Ca 0.05 -0.62 -0.00 0.00 -1.45 0.00 0.00 58.65 56.63 2kr4 h GLN 72 Cb 0.76 0.12 -0.00 0.00 -0.05 0.00 0.00 27.48 28.31 2kr4 h GLN 72 CO 0.06 1.23 0.01 0.82 -0.95 0.00 0.00 178.83 180.00 2kr4 h ILE 73 N 0.55 1.07 -0.09 2.54 2.04 -0.72 -1.60 117.51 121.29 2kr4 h ILE 73 Ca -0.04 -0.19 -0.08 0.00 1.00 0.00 0.00 64.86 65.55 2kr4 h ILE 73 Cb 1.34 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 38.58 2kr4 h ILE 73 CO 0.15 0.05 -0.31 0.06 0.00 0.00 0.00 178.15 178.11 2kr4 h GLN 74 N -0.06 0.17 -0.34 2.37 -0.00 -1.34 -0.08 115.11 115.83 2kr4 h GLN 74 Ca 0.01 -0.06 -0.12 0.00 -0.00 0.00 0.00 58.65 58.47 2kr4 h GLN 74 Cb 0.08 -0.01 -0.01 0.00 -0.00 0.00 0.00 27.48 27.54 2kr4 h GLN 74 CO -0.00 0.47 -0.26 0.00 -0.00 0.00 0.00 178.83 179.03 2kr4 h ALA 75 N 1.54 0.50 -0.29 0.06 0.00 -1.49 -2.95 119.26 116.61 2kr4 h ALA 75 Ca 0.02 -0.40 -0.04 0.00 0.00 0.00 0.00 54.91 54.50 2kr4 h ALA 75 Cb 0.62 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 2kr4 h ALA 75 CO 0.05 0.50 0.03 2.35 0.00 0.00 0.00 179.25 182.17 2kr4 h TRP 76 N 0.57 0.54 -0.62 0.00 7.01 -0.77 -3.03 115.95 119.64 2kr4 h TRP 76 Ca 0.06 -0.08 0.04 0.00 2.11 0.00 0.00 58.89 61.02 2kr4 h TRP 76 Cb 0.83 -0.14 -0.03 0.00 -2.10 0.00 0.00 29.16 27.71 2kr4 h TRP 76 CO 0.06 0.61 0.41 0.52 -2.79 0.00 0.00 178.44 177.26 2kr4 h MET 77 N 0.31 0.70 -0.74 2.65 2.86 -1.11 -2.09 114.93 117.51 2kr4 h MET 77 Ca 0.09 -0.04 -0.02 0.00 -2.06 0.00 0.00 59.70 57.66 2kr4 h MET 77 Cb 0.38 -0.16 -0.03 0.00 0.06 0.00 0.00 31.60 31.85 2kr4 h MET 77 CO 0.01 0.46 0.36 -0.09 1.06 0.00 0.00 176.91 178.71 2kr4 h ARG 78 N 0.72 1.04 0.00 1.72 2.43 -1.40 -1.30 114.38 117.59 2kr4 h ARG 78 Ca 0.25 -0.14 -0.06 0.00 -0.81 0.00 0.00 59.98 59.22 2kr4 h ARG 78 Cb 0.10 -0.20 -0.01 0.00 -0.42 0.00 0.00 29.97 29.45 2kr4 h ARG 78 CO -0.07 0.80 -0.30 0.93 -1.51 0.00 0.00 179.97 179.82 2kr4 h GLU 79 N 1.04 0.00 0.07 0.20 4.39 -1.30 -0.16 114.58 118.81 2kr4 h GLU 79 Ca 0.26 0.00 -0.24 0.00 0.34 0.00 0.00 59.36 59.71 2kr4 h GLU 79 Cb 0.09 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.74 2kr4 h GLU 79 CO -0.03 0.30 -1.10 0.87 -1.16 0.00 0.00 179.01 177.89 2kr4 h LYS 80 N 0.00 0.25 0.00 2.33 1.79 -1.25 -3.32 116.57 116.37 2kr4 h LYS 80 Ca -0.00 -0.37 -0.19 0.00 -2.18 0.00 0.00 60.65 57.91 2kr4 h LYS 80 Cb 0.57 0.13 -0.03 0.00 -1.58 0.00 0.00 32.23 31.32 2kr4 h LYS 80 CO 0.04 1.13 -0.91 0.37 -1.08 0.00 0.00 179.45 178.99 2kr4 h GLN 81 N 0.10 0.00 -6.97 3.15 4.15 -1.07 -3.41 115.11 111.06 2kr4 h GLN 81 Ca -0.09 0.00 -0.54 0.00 0.77 0.00 0.00 58.65 58.78 2kr4 h GLN 81 Cb 1.80 0.00 0.12 0.00 0.21 0.00 0.00 27.48 29.60 2kr4 h GLN 81 CO 0.18 0.91 0.75 0.45 -1.93 0.00 0.00 178.83 179.18 2kr4 s SER 82 N -6.72 6.05 0.00 -0.69 0.15 -0.09 -1.78 113.70 110.62 2kr4 s SER 82 Ca 0.01 3.01 0.00 0.00 0.70 0.00 0.00 55.95 59.67 2kr4 s SER 82 Cb 0.10 -2.66 0.00 0.00 -1.71 0.00 0.00 66.02 61.75 2kr4 s SER 82 CO 0.81 -1.07 0.00 -1.20 1.20 0.00 0.00 173.24 172.98 2kr4 n SER 83 N 0.07 0.00 -0.03 5.45 7.64 -1.26 -4.64 113.62 120.84 2kr4 n SER 83 Ca 0.03 0.00 -0.14 0.00 1.01 0.00 0.00 58.87 59.77 2kr4 n SER 83 Cb 0.40 -0.09 -0.10 0.00 -1.01 0.00 0.00 64.21 63.41 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.78 -3.01 0.00 0.00 175.04 171.25 2kr4 h ASP 84 N 0.00 0.15 -0.01 6.43 1.82 -1.77 -3.55 116.42 119.50 2kr4 h ASP 84 Ca 0.00 -0.64 0.00 0.00 -0.39 0.00 0.00 57.03 56.00 2kr4 h ASP 84 Cb 0.00 -0.05 0.00 0.00 0.68 0.00 0.00 39.33 39.96 2kr4 h ASP 84 CO 0.00 0.77 0.00 1.41 -1.61 0.00 0.00 179.24 179.81