#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 0.59 0.03 -1.23 0.00 -1.25 -4.95 105.19 98.38 2kr4 n GLY 2 Ca 0.00 -0.89 -0.04 0.00 0.00 0.00 0.00 46.02 45.09 2kr4 n GLY 2 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kr4 n SER 3 N 1.42 3.53 0.00 1.61 7.64 -1.26 -4.84 113.62 121.73 2kr4 n SER 3 Ca -0.04 -0.03 0.00 0.00 1.01 0.00 0.00 58.87 59.81 2kr4 n SER 3 Cb 0.18 -0.08 0.00 0.00 -1.01 0.00 0.00 64.21 63.29 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kr4 n ALA 4 N -2.67 0.58 -2.80 -0.43 0.00 -1.26 -5.13 120.51 108.80 2kr4 n ALA 4 Ca -0.11 -0.26 -0.10 0.00 0.00 0.00 0.00 53.44 52.98 2kr4 n ALA 4 Cb 0.61 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 20.01 2kr4 n ALA 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 177.50 175.67 2kr4 s GLU 5 N 0.00 1.02 0.11 0.00 1.03 -1.26 -5.09 118.70 114.51 2kr4 s GLU 5 Ca 0.00 -0.89 -0.20 0.00 0.03 0.00 0.00 54.97 53.91 2kr4 s GLU 5 Cb 0.00 0.41 -0.07 0.00 -0.80 0.00 0.00 34.13 33.67 2kr4 s GLU 5 CO 0.00 -0.37 0.62 0.42 -1.33 0.00 0.00 175.26 174.60 2kr4 s ILE 6 N -3.86 4.66 -0.69 1.83 -1.09 -1.26 -3.85 121.20 116.94 2kr4 s ILE 6 Ca 0.06 1.29 -0.23 0.00 -2.23 0.00 0.00 60.65 59.55 2kr4 s ILE 6 Cb 0.03 -3.93 0.07 0.00 -1.58 0.00 0.00 42.46 37.05 2kr4 s ILE 6 CO -0.09 0.50 1.02 -1.81 -1.23 0.00 0.00 174.94 173.33 2kr4 s ASP 7 N -1.21 6.20 0.00 3.58 1.01 -1.26 -4.93 116.67 120.06 2kr4 s ASP 7 Ca 0.32 -0.99 0.00 0.00 0.71 0.00 0.00 52.55 52.59 2kr4 s ASP 7 Cb -0.20 -2.44 0.00 0.00 1.01 0.00 0.00 42.92 41.30 2kr4 s ASP 7 CO 0.21 -1.47 0.82 -1.22 0.21 0.00 0.00 175.17 173.71 2kr4 n TYR 8 N 7.87 0.00 0.29 4.23 4.01 -1.26 -3.77 117.16 128.53 2kr4 n TYR 8 Ca -0.01 0.00 0.17 0.00 -0.16 0.00 0.00 57.90 57.90 2kr4 n TYR 8 Cb 0.46 -0.01 0.93 0.00 -0.31 0.00 0.00 39.34 40.41 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 0.01 0.00 0.39 7.72 0.02 -1.96 -1.73 113.55 118.01 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 0.04 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.58 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 -2.78 0.00 -4.75 3.07 2.03 -1.25 -4.90 116.55 107.98 2kr4 n ASP 10 Ca -0.02 0.16 -0.38 0.00 0.52 0.00 0.00 54.79 55.07 2kr4 n ASP 10 Cb 0.16 -0.34 0.04 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 -2.68 2.74 0.71 -1.67 0.00 -0.65 -5.02 121.76 115.18 2kr4 s ALA 11 Ca 0.14 1.29 -0.12 0.00 0.00 0.00 0.00 51.96 53.28 2kr4 s ALA 11 Cb 0.11 -3.56 0.02 0.00 0.00 0.00 0.00 23.12 19.70 2kr4 s ALA 11 CO 0.28 -1.38 1.07 -1.25 0.00 0.00 0.00 175.76 174.48 2kr4 s PRO 12 N -2.99 2.73 0.37 0.00 0.04 -1.26 -4.94 135.00 128.95 2kr4 s PRO 12 Ca 0.73 1.09 0.23 0.00 0.04 0.00 0.00 61.00 63.09 2kr4 s PRO 12 Cb -0.39 -1.96 1.23 0.00 0.04 0.00 0.00 34.50 33.41 2kr4 s PRO 12 CO 0.46 -1.27 1.67 -0.44 0.04 0.00 0.00 177.00 177.45 2kr4 h ASP 13 N -0.68 0.00 -0.80 6.66 3.32 -1.95 -1.45 116.42 121.52 2kr4 h ASP 13 Ca -0.44 0.00 0.07 0.00 0.02 0.00 0.00 57.03 56.68 2kr4 h ASP 13 Cb 1.22 0.00 -0.05 0.00 0.22 0.00 0.00 39.33 40.72 2kr4 h ASP 13 CO 0.55 0.00 0.52 -0.33 -1.72 0.00 0.00 179.24 178.26 2kr4 h GLU 14 N 0.00 0.83 -0.06 3.56 4.39 -2.04 -3.19 114.58 118.07 2kr4 h GLU 14 Ca 0.00 -0.05 0.00 0.00 0.34 0.00 0.00 59.36 59.65 2kr4 h GLU 14 Cb 0.15 -0.19 0.00 0.00 -0.10 0.00 0.00 28.75 28.62 2kr4 h GLU 14 CO 0.00 0.55 0.00 1.19 -1.16 0.00 0.00 179.01 179.59 2kr4 n PHE 15 N -4.49 0.05 -4.79 4.33 3.72 -0.55 -4.99 117.46 110.75 2kr4 n PHE 15 Ca 0.12 -0.04 -0.33 0.00 -0.05 0.00 0.00 57.45 57.15 2kr4 n PHE 15 Cb 0.23 -0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.63 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 -1.30 3.01 0.10 -1.08 0.52 -1.21 -2.03 118.95 116.95 2kr4 s ARG 16 Ca 0.20 -0.67 -0.15 0.00 -0.52 0.00 0.00 55.73 54.59 2kr4 s ARG 16 Cb 0.14 -2.55 -0.07 0.00 0.52 0.00 0.00 34.95 33.00 2kr4 s ARG 16 CO 0.20 0.41 0.52 0.34 0.02 0.00 0.00 175.30 176.79 2kr4 s ASP 17 N -0.17 6.87 0.31 0.23 -1.08 -1.20 -4.92 116.67 116.71 2kr4 s ASP 17 Ca 0.00 1.08 0.00 0.00 -0.52 0.00 0.00 52.55 53.11 2kr4 s ASP 17 Cb -0.13 -2.29 0.50 0.00 -1.46 0.00 0.00 42.92 39.54 2kr4 s ASP 17 CO 0.03 0.19 1.92 -0.65 0.52 0.00 0.00 175.17 177.19 2kr4 h PRO 18 N 4.01 0.87 0.02 4.34 0.11 -1.94 -0.95 132.00 138.47 2kr4 h PRO 18 Ca -0.49 -0.10 -0.35 0.00 0.11 0.00 0.00 66.00 65.16 2kr4 h PRO 18 Cb 1.20 -0.17 -0.05 0.00 0.11 0.00 0.00 31.00 32.09 2kr4 h PRO 18 CO 0.64 0.66 -2.12 -0.11 -0.21 0.00 0.00 178.00 176.87 2kr4 n LEU 19 N -4.36 1.34 0.01 2.35 7.94 -1.26 -4.04 117.00 118.98 2kr4 n LEU 19 Ca 0.06 0.15 -0.01 0.00 -1.11 0.00 0.00 56.01 55.09 2kr4 n LEU 19 Cb 0.12 -0.18 0.26 0.00 0.53 0.00 0.00 43.42 44.15 2kr4 n LEU 19 CO 0.38 0.62 0.85 -0.03 -1.11 0.00 0.00 177.39 178.09 2kr4 h MET 20 N 0.01 0.49 -0.88 1.96 4.05 -1.99 -3.47 114.93 115.10 2kr4 h MET 20 Ca -0.45 -0.13 -0.28 0.00 -0.28 0.00 0.00 59.70 58.55 2kr4 h MET 20 Cb 2.07 -0.05 -0.10 0.00 -0.80 0.00 0.00 31.60 32.72 2kr4 h MET 20 CO 0.03 0.60 -0.28 -3.47 0.23 0.00 0.00 176.91 174.03 2kr4 n ASP 21 N -4.21 -4.62 -2.70 1.39 2.03 -0.36 -4.92 116.55 103.15 2kr4 n ASP 21 Ca 0.01 0.29 -0.05 0.00 0.52 0.00 0.00 54.79 55.55 2kr4 n ASP 21 Cb 0.31 -3.42 0.02 0.00 -0.72 0.00 0.00 41.12 37.32 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 -2.83 0.00 -1.61 5.18 5.66 -1.26 -5.01 114.28 114.42 2kr4 n THR 22 Ca -0.14 -0.68 -0.45 0.00 -3.05 0.00 0.00 64.05 59.73 2kr4 n THR 22 Cb 0.49 0.76 -0.04 0.00 -1.55 0.00 0.00 70.33 69.98 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 3.34 0.03 1.09 0.00 -1.26 -3.25 117.00 116.95 2kr4 n LEU 23 Ca -0.05 0.56 -0.07 0.00 0.00 0.00 0.00 56.01 56.45 2kr4 n LEU 23 Cb 0.50 -1.46 0.09 0.00 0.00 0.00 0.00 43.42 42.55 2kr4 n LEU 23 CO 0.21 -0.35 0.50 0.00 0.00 0.00 0.00 177.39 177.75 2kr4 h MET 24 N 12.38 0.45 0.00 1.96 -0.00 -1.77 -3.47 114.93 124.47 2kr4 h MET 24 Ca -0.43 -0.28 0.00 0.00 -0.00 0.00 0.00 59.70 59.00 2kr4 h MET 24 Cb 1.26 0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.89 2kr4 h MET 24 CO 0.96 0.87 0.00 2.41 -0.00 0.00 0.00 176.91 181.15 2kr4 n THR 25 N -3.95 0.00 -3.88 -0.10 -1.04 -1.26 -4.71 114.28 99.34 2kr4 n THR 25 Ca -0.03 0.00 -0.28 0.00 -2.04 0.00 0.00 64.05 61.70 2kr4 n THR 25 Cb 0.59 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 68.98 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 4.57 0.20 8.00 1.01 -1.26 -4.84 116.67 124.35 2kr4 s ASP 26 Ca 0.00 -3.67 -0.30 0.00 0.71 0.00 0.00 52.55 49.29 2kr4 s ASP 26 Cb 0.00 -1.57 -0.08 0.00 1.01 0.00 0.00 42.92 42.28 2kr4 s ASP 26 CO 0.00 -0.11 1.24 -2.16 0.21 0.00 0.00 175.17 174.35 2kr4 s PRO 27 N -1.18 4.45 -0.05 8.23 0.04 -1.26 -1.89 135.00 143.34 2kr4 s PRO 27 Ca 0.24 1.96 0.01 0.00 0.04 0.00 0.00 61.00 63.25 2kr4 s PRO 27 Cb -0.08 -3.21 0.02 0.00 0.04 0.00 0.00 34.50 31.27 2kr4 s PRO 27 CO -0.14 -0.14 -0.06 0.08 0.04 0.00 0.00 177.00 176.78 2kr4 s VAL 28 N -0.12 0.66 -0.00 -0.36 1.01 0.31 -0.76 120.40 121.13 2kr4 s VAL 28 Ca 0.53 -0.21 -0.19 0.00 0.00 0.00 0.00 61.98 62.11 2kr4 s VAL 28 Cb -0.34 -0.65 -0.05 0.00 0.00 0.00 0.00 36.38 35.33 2kr4 s VAL 28 CO 0.38 0.25 0.56 -0.60 0.00 0.00 0.00 175.10 175.69 2kr4 s ARG 29 N 0.79 4.26 0.59 2.72 3.52 0.04 -1.11 118.95 129.75 2kr4 s ARG 29 Ca -0.12 0.67 -0.06 0.00 -0.13 0.00 0.00 55.73 56.09 2kr4 s ARG 29 Cb -0.14 -3.32 0.01 0.00 -1.56 0.00 0.00 34.95 29.94 2kr4 s ARG 29 CO 0.01 0.43 0.90 -0.51 -0.81 0.00 0.00 175.30 175.32 2kr4 s LEU 30 N -0.36 3.22 0.54 -0.88 2.01 0.03 -2.40 118.68 120.84 2kr4 s LEU 30 Ca 0.29 0.69 0.31 0.00 0.01 0.00 0.00 54.13 55.43 2kr4 s LEU 30 Cb -0.18 -3.51 1.54 0.00 0.01 0.00 0.00 46.19 44.06 2kr4 s LEU 30 CO 0.16 -1.09 2.08 1.55 1.01 0.00 0.00 176.35 180.07 2kr4 h PRO 31 N -0.19 0.00 0.00 1.29 0.13 -1.89 -1.46 132.00 129.88 2kr4 h PRO 31 Ca -0.45 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 2kr4 h PRO 31 Cb 1.26 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.39 2kr4 h PRO 31 CO 0.60 0.09 0.00 0.43 -0.23 0.00 0.00 178.00 178.89 2kr4 n SER 32 N -3.41 0.00 0.00 1.44 7.64 -1.26 -4.91 113.62 113.11 2kr4 n SER 32 Ca -0.01 -0.28 0.00 0.00 1.01 0.00 0.00 58.87 59.59 2kr4 n SER 32 Cb 0.24 -0.19 0.00 0.00 -1.01 0.00 0.00 64.21 63.25 2kr4 n SER 32 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr4 n GLY 33 N 0.62 1.22 3.78 0.23 0.00 -0.55 -5.06 105.19 105.42 2kr4 n GLY 33 Ca 0.13 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 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 -2.42 3.32 -0.14 2.61 2.01 -1.26 -4.74 115.64 115.02 2kr4 s THR 34 Ca 0.00 0.90 -0.02 0.00 0.31 0.00 0.00 61.69 62.88 2kr4 s THR 34 Cb 0.00 -3.41 -0.02 0.00 0.01 0.00 0.00 72.50 69.08 2kr4 s THR 34 CO 0.00 -0.10 -0.07 -0.69 -0.69 0.00 0.00 174.62 173.07 2kr4 s VAL 35 N -1.72 3.57 0.23 3.82 1.01 -1.26 -0.79 120.40 125.27 2kr4 s VAL 35 Ca 0.67 -0.48 0.03 0.00 0.00 0.00 0.00 61.98 62.20 2kr4 s VAL 35 Cb -0.24 -2.54 -0.05 0.00 0.00 0.00 0.00 36.38 33.55 2kr4 s VAL 35 CO 0.28 0.51 0.03 -0.04 0.00 0.00 0.00 175.10 175.88 2kr4 s MET 36 N 0.25 1.31 0.21 2.72 -1.94 -0.27 -4.93 119.30 116.65 2kr4 s MET 36 Ca -0.05 -1.67 -0.30 0.00 -1.71 0.00 0.00 55.69 51.96 2kr4 s MET 36 Cb -0.14 -0.45 -0.09 0.00 2.01 0.00 0.00 34.83 36.16 2kr4 s MET 36 CO 0.04 -0.16 1.27 0.34 -0.01 0.00 0.00 175.02 176.50 2kr4 s ASP 37 N -3.28 6.96 0.17 3.03 2.15 -1.26 -0.53 116.67 123.90 2kr4 s ASP 37 Ca 0.30 2.36 -0.14 0.00 0.43 0.00 0.00 52.55 55.50 2kr4 s ASP 37 Cb 0.06 -2.61 0.11 0.00 -0.30 0.00 0.00 42.92 40.18 2kr4 s ASP 37 CO 0.09 -0.47 1.77 -0.09 -0.17 0.00 0.00 175.17 176.31 2kr4 h ARG 38 N 5.14 0.40 -0.35 4.34 9.65 -1.69 -1.39 114.38 130.48 2kr4 h ARG 38 Ca -0.45 -0.02 -0.08 0.00 -1.10 0.00 0.00 59.98 58.32 2kr4 h ARG 38 Cb 1.21 -0.09 -0.02 0.00 -1.39 0.00 0.00 29.97 29.69 2kr4 h ARG 38 CO 0.75 0.27 -0.14 0.77 2.80 0.00 0.00 179.97 184.42 2kr4 h SER 39 N 0.41 0.60 -0.10 -3.80 0.02 -1.93 -1.53 113.55 107.23 2kr4 h SER 39 Ca 0.20 -0.17 -0.14 0.00 -0.84 0.00 0.00 61.79 60.83 2kr4 h SER 39 Cb 0.13 -0.16 0.01 0.00 0.14 0.00 0.00 62.40 62.52 2kr4 h SER 39 CO -0.16 0.77 -0.49 0.40 -1.14 0.00 0.00 176.83 176.21 2kr4 h ILE 40 N 0.56 1.37 -0.54 3.27 2.04 -1.94 -1.96 117.51 120.31 2kr4 h ILE 40 Ca 0.10 -1.82 -0.10 0.00 1.00 0.00 0.00 64.86 64.04 2kr4 h ILE 40 Cb 0.56 2.20 -0.02 0.00 -0.74 0.00 0.00 36.82 38.83 2kr4 h ILE 40 CO 0.04 0.55 -0.06 -0.29 0.00 0.00 0.00 178.15 178.38 2kr4 h ILE 41 N 0.11 1.27 -0.12 -0.67 -0.00 -1.16 -1.00 117.51 115.94 2kr4 h ILE 41 Ca -0.03 -1.20 -0.15 0.00 -0.00 0.00 0.00 64.86 63.48 2kr4 h ILE 41 Cb 1.14 0.94 -0.01 0.00 -0.00 0.00 0.00 36.82 38.89 2kr4 h ILE 41 CO 0.10 0.42 -0.56 0.17 -0.00 0.00 0.00 178.15 178.29 2kr4 h LEU 42 N 0.87 0.41 -0.84 2.19 8.10 -1.37 -1.56 115.31 123.11 2kr4 h LEU 42 Ca 0.15 -0.22 -0.07 0.00 0.11 0.00 0.00 57.88 57.85 2kr4 h LEU 42 Cb 0.61 -0.12 -0.03 0.00 -0.44 0.00 0.00 40.66 40.69 2kr4 h LEU 42 CO 0.04 0.88 0.12 -0.09 -4.11 0.00 0.00 178.44 175.28 2kr4 h ARG 43 N 0.28 0.98 0.22 0.17 9.65 -1.17 -0.23 114.38 124.28 2kr4 h ARG 43 Ca 0.00 -0.24 -0.01 0.00 -1.10 0.00 0.00 59.98 58.64 2kr4 h ARG 43 Cb 1.06 -0.13 0.00 0.00 -1.39 0.00 0.00 29.97 29.52 2kr4 h ARG 43 CO 0.09 0.90 -0.11 0.45 2.80 0.00 0.00 179.97 184.10 2kr4 h HIS 44 N 0.93 -0.27 -0.76 2.20 3.86 -1.07 -2.92 115.15 117.12 2kr4 h HIS 44 Ca 0.19 -0.01 0.10 0.00 -1.16 0.00 0.00 60.37 59.49 2kr4 h HIS 44 Cb 0.38 0.09 -0.05 0.00 1.06 0.00 0.00 27.41 28.89 2kr4 h HIS 44 CO 0.03 -0.04 0.50 -0.07 0.86 0.00 0.00 177.93 179.21 2kr4 h LEU 45 N -0.47 0.60 -0.96 2.43 3.38 -1.08 0.57 115.31 119.78 2kr4 h LEU 45 Ca -0.03 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.92 2kr4 h LEU 45 Cb 0.36 -0.11 -0.03 0.00 0.09 0.00 0.00 40.66 40.96 2kr4 h LEU 45 CO 0.05 0.36 0.30 0.25 0.09 0.00 0.00 178.44 179.49 2kr4 h LEU 46 N 0.67 0.96 0.06 1.67 6.46 -1.06 -3.22 115.31 120.86 2kr4 h LEU 46 Ca 0.35 -0.13 -0.17 0.00 -0.12 0.00 0.00 57.88 57.81 2kr4 h LEU 46 Cb 0.47 -0.25 0.02 0.00 -0.73 0.00 0.00 40.66 40.17 2kr4 h LEU 46 CO -0.13 0.84 -0.69 -1.13 -0.62 0.00 0.00 178.44 176.71 2kr4 h ASN 47 N 1.03 0.50 -4.22 1.25 -1.24 -0.97 -3.50 115.58 108.42 2kr4 h ASN 47 Ca 0.24 -0.85 0.12 0.00 0.71 0.00 0.00 56.30 56.52 2kr4 h ASN 47 Cb 0.18 -0.16 -0.21 0.00 0.73 0.00 0.00 38.32 38.87 2kr4 h ASN 47 CO -0.02 1.29 0.59 -0.94 -1.29 0.00 0.00 177.43 177.06 2kr4 s SER 48 N -6.84 -0.32 -1.40 1.15 1.04 0.05 -5.08 113.70 102.30 2kr4 s SER 48 Ca -0.13 0.22 -0.14 0.00 0.48 0.00 0.00 55.95 56.37 2kr4 s SER 48 Cb 0.02 0.29 -0.01 0.00 0.10 0.00 0.00 66.02 66.43 2kr4 s SER 48 CO 0.82 -0.39 2.32 -0.81 0.98 0.00 0.00 173.24 176.17 2kr4 n PRO 49 N 0.34 2.84 -3.97 4.02 -0.04 -1.26 -3.53 135.00 133.39 2kr4 n PRO 49 Ca -0.08 -2.42 -0.11 0.00 -0.04 0.00 0.00 63.50 60.85 2kr4 n PRO 49 Cb 0.59 -3.14 -0.12 0.00 -0.04 0.00 0.00 33.50 30.79 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 3.22 0.15 0.33 0.52 -4.23 -1.23 -1.28 115.64 113.11 2kr4 s THR 50 Ca 0.52 -0.65 -0.29 0.00 -1.18 0.00 0.00 61.69 60.10 2kr4 s THR 50 Cb 0.15 -0.24 -0.10 0.00 1.34 0.00 0.00 72.50 73.64 2kr4 s THR 50 CO -0.06 -0.32 1.36 -0.62 -0.54 0.00 0.00 174.62 174.45 2kr4 s ASP 51 N -1.00 6.66 0.48 3.99 -1.08 -0.41 -4.48 116.67 120.83 2kr4 s ASP 51 Ca -0.10 2.76 0.26 0.00 -0.52 0.00 0.00 52.55 54.96 2kr4 s ASP 51 Cb -0.07 -2.65 1.17 0.00 -1.46 0.00 0.00 42.92 39.91 2kr4 s ASP 51 CO -0.01 -0.63 1.94 1.55 0.52 0.00 0.00 175.17 178.54 2kr4 h PRO 52 N 3.52 0.00 0.00 4.34 0.13 -1.92 -3.05 132.00 135.02 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 0.67 0.18 -0.81 1.19 -0.23 0.00 0.00 178.00 178.99 2kr4 n PHE 53 N -3.47 0.00 0.07 1.56 3.72 -1.26 -4.80 117.46 113.28 2kr4 n PHE 53 Ca -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.40 2kr4 n PHE 53 Cb 0.35 0.00 -0.05 0.00 -0.94 0.00 0.00 39.48 38.84 2kr4 n PHE 53 CO 0.00 0.00 0.00 -0.97 -0.05 0.00 0.00 176.76 175.74 2kr4 h ASN 54 N 0.00 0.00 0.00 4.37 -0.73 -2.00 -3.48 115.58 113.74 2kr4 h ASN 54 Ca 0.00 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.17 2kr4 h ASN 54 Cb 0.81 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.40 2kr4 h ASN 54 CO 0.00 0.57 0.00 0.54 -0.37 0.00 0.00 177.43 178.17 2kr4 n ARG 55 N -3.03 -0.52 -0.99 6.67 5.12 -1.15 -5.01 116.66 117.76 2kr4 n ARG 55 Ca -0.05 0.13 -0.33 0.00 -1.93 0.00 0.00 57.85 55.67 2kr4 n ARG 55 Cb 0.81 -3.66 0.13 0.00 -1.16 0.00 0.00 32.46 28.58 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 -1.57 -0.01 -2.06 5.56 10.64 -1.26 -4.63 117.38 124.06 2kr4 n GLN 56 Ca 0.00 0.07 -0.41 0.00 -1.83 0.00 0.00 57.00 54.83 2kr4 n GLN 56 Cb 0.13 -2.28 -0.02 0.00 -0.86 0.00 0.00 30.24 27.20 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 -4.01 4.30 -0.17 2.61 -1.94 -1.26 -1.29 119.30 117.54 2kr4 s MET 57 Ca 0.69 2.25 -0.13 0.00 -1.71 0.00 0.00 55.69 56.79 2kr4 s MET 57 Cb -0.27 -3.11 0.05 0.00 2.01 0.00 0.00 34.83 33.51 2kr4 s MET 57 CO 0.55 -0.34 0.44 -1.17 -0.01 0.00 0.00 175.02 174.49 2kr4 s LEU 58 N -0.77 0.14 0.13 -0.03 1.98 -0.41 -4.79 118.68 114.94 2kr4 s LEU 58 Ca 0.56 0.91 0.09 0.00 -2.89 0.00 0.00 54.13 52.80 2kr4 s LEU 58 Cb -0.41 1.48 -0.04 0.00 0.66 0.00 0.00 46.19 47.89 2kr4 s LEU 58 CO 0.46 -0.17 -0.21 -0.89 -1.89 0.00 0.00 176.35 173.65 2kr4 s THR 59 N 0.67 1.89 0.63 3.68 2.01 -1.26 -3.53 115.64 119.72 2kr4 s THR 59 Ca -0.04 -1.73 0.36 0.00 0.31 0.00 0.00 61.69 60.59 2kr4 s THR 59 Cb -0.05 -1.76 0.39 0.00 0.01 0.00 0.00 72.50 71.09 2kr4 s THR 59 CO -0.04 -0.12 2.26 1.05 -0.69 0.00 0.00 174.62 177.08 2kr4 h GLU 60 N 3.72 0.00 0.00 4.92 4.11 -1.99 -1.76 114.58 123.58 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 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 2kr4 h GLU 60 CO 0.44 0.00 0.00 0.66 0.07 0.00 0.00 179.01 180.18 2kr4 h SER 61 N 0.00 0.00 0.46 3.06 4.64 -2.03 -2.94 113.55 116.73 2kr4 h SER 61 Ca 0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.33 2kr4 h SER 61 Cb 0.11 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.20 2kr4 h SER 61 CO -0.00 0.00 -0.38 0.23 -0.87 0.00 0.00 176.83 175.81 2kr4 n MET 62 N -2.70 0.25 -2.70 4.77 2.81 -0.66 -4.94 117.12 113.95 2kr4 n MET 62 Ca 0.01 -0.14 -0.30 0.00 -1.81 0.00 0.00 57.70 55.46 2kr4 n MET 62 Cb 0.24 -1.50 -0.03 0.00 -0.71 0.00 0.00 33.22 31.22 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 -2.84 3.74 -0.25 4.03 1.43 -1.11 -3.76 118.68 119.92 2kr4 s LEU 63 Ca 0.16 1.19 -0.06 0.00 -1.03 0.00 0.00 54.13 54.38 2kr4 s LEU 63 Cb 0.18 -4.10 0.12 0.00 0.03 0.00 0.00 46.19 42.42 2kr4 s LEU 63 CO 0.63 -0.48 0.50 -0.70 0.23 0.00 0.00 176.35 176.53 2kr4 s GLU 64 N -4.08 0.43 0.29 1.70 2.12 -1.01 -4.98 118.70 113.17 2kr4 s GLU 64 Ca 0.52 1.08 -0.30 0.00 0.36 0.00 0.00 54.97 56.63 2kr4 s GLU 64 Cb -0.10 0.39 -0.12 0.00 0.26 0.00 0.00 34.13 34.56 2kr4 s GLU 64 CO 0.34 -0.34 1.46 -2.30 -0.54 0.00 0.00 175.26 173.88 2kr4 n PRO 65 N 5.41 2.35 -3.05 4.30 -0.02 -1.26 -0.78 135.00 141.95 2kr4 n PRO 65 Ca -0.08 0.83 -0.42 0.00 -2.02 0.00 0.00 63.50 61.82 2kr4 n PRO 65 Cb 0.50 -2.53 -0.06 0.00 -0.02 0.00 0.00 33.50 31.39 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 -0.36 4.83 0.05 -1.45 1.01 0.06 -4.86 120.40 119.68 2kr4 s VAL 66 Ca 0.63 0.73 -0.14 0.00 0.00 0.00 0.00 61.98 63.20 2kr4 s VAL 66 Cb -0.56 -4.12 -0.31 0.00 0.00 0.00 0.00 36.38 31.39 2kr4 s VAL 66 CO 0.53 -0.34 1.08 1.55 0.00 0.00 0.00 175.10 177.92 2kr4 h PRO 67 N 8.43 0.59 0.00 2.72 0.13 -1.93 -2.79 132.00 139.15 2kr4 h PRO 67 Ca -0.26 -0.84 -0.01 0.00 -0.87 0.00 0.00 66.00 64.02 2kr4 h PRO 67 Cb 1.10 0.29 -0.00 0.00 0.13 0.00 0.00 31.00 32.52 2kr4 h PRO 67 CO 0.86 1.39 -0.04 1.05 -0.23 0.00 0.00 178.00 181.03 2kr4 h GLU 68 N 0.23 0.00 0.10 0.86 4.11 -1.99 -0.34 114.58 117.55 2kr4 h GLU 68 Ca -0.20 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 58.91 2kr4 h GLU 68 Cb 1.99 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.22 2kr4 h GLU 68 CO 0.25 0.04 -1.68 -0.07 0.07 0.00 0.00 179.01 177.62 2kr4 h LEU 69 N 0.00 0.33 -0.90 3.06 3.38 -1.98 -3.33 115.31 115.87 2kr4 h LEU 69 Ca -0.00 -0.83 -0.08 0.00 0.09 0.00 0.00 57.88 57.06 2kr4 h LEU 69 Cb 0.40 -0.11 -0.02 0.00 0.09 0.00 0.00 40.66 41.02 2kr4 h LEU 69 CO 0.01 1.72 -0.03 0.50 0.09 0.00 0.00 178.44 180.73 2kr4 h LYS 70 N -0.25 0.78 -0.03 1.13 3.64 -1.15 0.77 116.57 121.45 2kr4 h LYS 70 Ca -0.37 -0.22 -0.10 0.00 -1.27 0.00 0.00 60.65 58.69 2kr4 h LYS 70 Cb 1.81 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 33.53 2kr4 h LYS 70 CO 0.02 0.80 -0.46 0.93 -2.27 0.00 0.00 179.45 178.48 2kr4 h GLU 71 N 0.72 0.06 -0.17 1.90 5.08 -1.30 -1.63 114.58 119.24 2kr4 h GLU 71 Ca 0.14 -0.03 -0.21 0.00 -1.00 0.00 0.00 59.36 58.26 2kr4 h GLU 71 Cb 0.48 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.74 2kr4 h GLU 71 CO 0.02 0.51 -0.70 1.96 -1.00 0.00 0.00 179.01 179.80 2kr4 h GLN 72 N 0.05 0.77 0.13 2.33 4.20 -1.52 -3.10 115.11 117.98 2kr4 h GLN 72 Ca 0.00 -0.60 0.00 0.00 0.06 0.00 0.00 58.65 58.11 2kr4 h GLN 72 Cb 0.83 0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.71 2kr4 h GLN 72 CO 0.06 1.22 -0.12 0.82 -0.67 0.00 0.00 178.83 180.13 2kr4 h ILE 73 N 0.50 0.72 -0.05 2.54 2.04 -0.71 -1.24 117.51 121.31 2kr4 h ILE 73 Ca -0.04 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.76 2kr4 h ILE 73 Cb 1.32 0.72 -0.01 0.00 -0.74 0.00 0.00 36.82 38.11 2kr4 h ILE 73 CO 0.15 0.00 -0.26 0.06 0.00 0.00 0.00 178.15 178.09 2kr4 h GLN 74 N -0.28 0.09 -0.17 2.37 -0.00 -1.41 -0.01 115.11 115.70 2kr4 h GLN 74 Ca 0.00 -0.03 -0.08 0.00 -0.00 0.00 0.00 58.65 58.55 2kr4 h GLN 74 Cb 0.26 -0.01 -0.00 0.00 -0.00 0.00 0.00 27.48 27.73 2kr4 h GLN 74 CO -0.03 0.35 -0.21 0.00 -0.00 0.00 0.00 178.83 178.93 2kr4 h ALA 75 N 1.66 0.25 -0.52 0.06 0.00 -1.45 -2.89 119.26 116.37 2kr4 h ALA 75 Ca 0.01 -0.36 -0.04 0.00 0.00 0.00 0.00 54.91 54.52 2kr4 h ALA 75 Cb 0.51 -0.05 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 2kr4 h ALA 75 CO 0.04 0.20 0.17 2.35 0.00 0.00 0.00 179.25 182.01 2kr4 h TRP 76 N 0.08 0.83 -0.45 0.00 7.01 -0.81 -1.14 115.95 121.48 2kr4 h TRP 76 Ca 0.02 -0.08 -0.01 0.00 2.11 0.00 0.00 58.89 60.93 2kr4 h TRP 76 Cb 0.77 -0.24 -0.02 0.00 -2.10 0.00 0.00 29.16 27.57 2kr4 h TRP 76 CO 0.09 0.71 0.25 0.52 -2.79 0.00 0.00 178.44 177.21 2kr4 h MET 77 N 0.71 0.61 -0.28 2.65 2.86 -1.11 -1.16 114.93 119.20 2kr4 h MET 77 Ca 0.17 -0.05 -0.07 0.00 -2.06 0.00 0.00 59.70 57.69 2kr4 h MET 77 Cb 0.26 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.78 2kr4 h MET 77 CO -0.01 0.45 -0.08 -0.09 1.06 0.00 0.00 176.91 178.24 2kr4 h ARG 78 N 0.62 0.55 -0.61 1.72 2.43 -1.24 -3.20 114.38 114.65 2kr4 h ARG 78 Ca 0.16 -0.22 -0.01 0.00 -0.81 0.00 0.00 59.98 59.10 2kr4 h ARG 78 Cb 0.01 -0.03 -0.03 0.00 -0.42 0.00 0.00 29.97 29.50 2kr4 h ARG 78 CO -0.03 0.76 0.33 0.93 -1.51 0.00 0.00 179.97 180.45 2kr4 h GLU 79 N 0.31 0.84 0.00 0.20 5.08 -0.70 -0.08 114.58 120.24 2kr4 h GLU 79 Ca 0.07 -0.09 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 2kr4 h GLU 79 Cb 0.56 -0.17 0.00 0.00 0.50 0.00 0.00 28.75 29.64 2kr4 h GLU 79 CO 0.03 0.62 0.00 0.87 -1.00 0.00 0.00 179.01 179.53 2kr4 h LYS 80 N 0.85 0.00 0.00 2.33 1.79 -1.24 -2.70 116.57 117.60 2kr4 h LYS 80 Ca 0.22 0.00 -0.37 0.00 -2.18 0.00 0.00 60.65 58.31 2kr4 h LYS 80 Cb 0.03 0.00 -0.07 0.00 -1.58 0.00 0.00 32.23 30.61 2kr4 h LYS 80 CO -0.04 0.00 -2.41 1.04 -1.08 0.00 0.00 179.45 176.96 2kr4 n GLN 81 N -2.80 0.69 0.01 3.15 6.02 -0.81 -4.53 117.38 119.12 2kr4 n GLN 81 Ca -0.00 0.06 0.11 0.00 -0.01 0.00 0.00 57.00 57.15 2kr4 n GLN 81 Cb 0.18 -1.51 0.47 0.00 1.02 0.00 0.00 30.24 30.40 2kr4 n GLN 81 CO 0.00 0.00 0.00 0.43 -1.01 0.00 0.00 177.06 176.48 2kr4 n SER 82 N -2.97 0.07 0.02 1.08 7.64 -0.11 -3.26 113.62 116.10 2kr4 n SER 82 Ca -0.38 0.51 0.11 0.00 1.01 0.00 0.00 58.87 60.12 2kr4 n SER 82 Cb 1.08 -0.53 0.46 0.00 -1.01 0.00 0.00 64.21 64.22 2kr4 n SER 82 CO 0.00 0.00 0.00 -1.54 -3.01 0.00 0.00 175.04 170.49 2kr4 n SER 83 N -1.57 0.14 -4.72 6.43 3.41 -1.04 -4.86 113.62 111.42 2kr4 n SER 83 Ca 0.05 0.52 -0.42 0.00 -0.26 0.00 0.00 58.87 58.76 2kr4 n SER 83 Cb 0.26 -0.56 -0.03 0.00 -0.26 0.00 0.00 64.21 63.63 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.62 -0.16 0.00 0.00 175.04 174.26 2kr4 s ASP 84 N -3.26 6.47 0.00 4.04 2.15 -1.20 -5.16 116.67 119.71 2kr4 s ASP 84 Ca 0.10 2.76 0.28 0.00 0.43 0.00 0.00 52.55 56.12 2kr4 s ASP 84 Cb 0.14 -2.60 1.68 0.00 -0.30 0.00 0.00 42.92 41.84 2kr4 s ASP 84 CO 0.42 -0.91 2.02 1.41 -0.17 0.00 0.00 175.17 177.94