#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 -1.16 3.68 -1.23 0.00 -1.26 -4.95 105.19 100.27 2kr4 n GLY 2 Ca 0.00 -0.33 -0.09 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.91 -0.38 0.31 1.61 1.04 -1.26 -5.21 113.70 106.91 2kr4 s SER 3 Ca 0.14 -0.36 -0.19 0.00 0.48 0.00 0.00 55.95 56.02 2kr4 s SER 3 Cb 0.18 0.67 0.03 0.00 0.10 0.00 0.00 66.02 67.00 2kr4 s SER 3 CO 0.65 -1.19 0.72 0.00 0.98 0.00 0.00 173.24 174.40 2kr4 s ALA 4 N -3.83 -0.99 0.17 5.32 0.00 -1.26 -5.19 121.76 115.97 2kr4 s ALA 4 Ca 0.07 -0.49 -0.19 0.00 0.00 0.00 0.00 51.96 51.35 2kr4 s ALA 4 Cb -0.04 0.82 0.04 0.00 0.00 0.00 0.00 23.12 23.95 2kr4 s ALA 4 CO -0.01 -1.01 0.53 -1.83 0.00 0.00 0.00 175.76 173.44 2kr4 s GLU 5 N -3.48 1.28 0.05 0.00 -1.05 -1.26 -5.19 118.70 109.06 2kr4 s GLU 5 Ca 0.13 -0.69 0.04 0.00 -0.15 0.00 0.00 54.97 54.30 2kr4 s GLU 5 Cb -0.05 0.54 -0.04 0.00 -0.44 0.00 0.00 34.13 34.13 2kr4 s GLU 5 CO 0.09 -0.54 -0.02 0.42 0.95 0.00 0.00 175.26 176.16 2kr4 s ILE 6 N -3.81 3.96 -0.47 1.83 -1.09 -1.26 -5.09 121.20 115.27 2kr4 s ILE 6 Ca 0.05 -0.87 -0.28 0.00 -2.23 0.00 0.00 60.65 57.31 2kr4 s ILE 6 Cb -0.00 -2.82 0.01 0.00 -1.58 0.00 0.00 42.46 38.06 2kr4 s ILE 6 CO -0.08 0.23 1.43 1.51 -1.23 0.00 0.00 174.94 176.80 2kr4 s ASP 7 N -1.96 6.23 -0.19 3.58 -4.77 -1.26 -4.93 116.67 113.38 2kr4 s ASP 7 Ca 0.22 0.64 0.05 0.00 -3.30 0.00 0.00 52.55 50.17 2kr4 s ASP 7 Cb -0.12 -2.54 0.40 0.00 -1.09 0.00 0.00 42.92 39.57 2kr4 s ASP 7 CO 0.14 -1.56 1.34 -1.22 0.70 0.00 0.00 175.17 174.57 2kr4 n TYR 8 N 9.21 1.39 0.33 2.11 4.01 -1.26 -4.51 117.16 128.44 2kr4 n TYR 8 Ca 0.15 -0.81 0.21 0.00 -0.16 0.00 0.00 57.90 57.29 2kr4 n TYR 8 Cb 0.48 -0.48 1.13 0.00 -0.31 0.00 0.00 39.34 40.17 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 1.34 0.00 0.58 7.72 0.02 -1.99 -1.71 113.55 119.51 2kr4 h SER 9 Ca 0.17 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.12 2kr4 h SER 9 Cb 1.66 0.00 0.00 0.00 0.14 0.00 0.00 62.40 64.20 2kr4 h SER 9 CO 0.43 0.00 0.00 0.47 -1.14 0.00 0.00 176.83 176.60 2kr4 n ASP 10 N -3.28 0.00 -4.77 3.07 8.00 -1.26 -4.94 116.55 113.37 2kr4 n ASP 10 Ca -0.03 0.02 -0.40 0.00 0.71 0.00 0.00 54.79 55.09 2kr4 n ASP 10 Cb 0.08 -0.33 0.01 0.00 -0.02 0.00 0.00 41.12 40.86 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 -2.65 3.34 0.69 2.24 0.00 -0.64 -5.00 121.76 119.73 2kr4 s ALA 11 Ca 0.23 1.44 -0.12 0.00 0.00 0.00 0.00 51.96 53.51 2kr4 s ALA 11 Cb 0.18 -3.57 0.01 0.00 0.00 0.00 0.00 23.12 19.74 2kr4 s ALA 11 CO 0.42 -1.07 1.08 -1.25 0.00 0.00 0.00 175.76 174.94 2kr4 s PRO 12 N -2.30 2.80 0.44 0.00 0.04 -1.26 -4.85 135.00 129.87 2kr4 s PRO 12 Ca 0.58 1.13 0.30 0.00 0.04 0.00 0.00 61.00 63.04 2kr4 s PRO 12 Cb -0.43 -1.97 1.53 0.00 0.04 0.00 0.00 34.50 33.67 2kr4 s PRO 12 CO 0.56 -1.22 1.92 -0.44 0.04 0.00 0.00 177.00 177.86 2kr4 h ASP 13 N -0.50 0.00 1.80 6.66 3.32 -1.94 -1.19 116.42 124.57 2kr4 h ASP 13 Ca -0.45 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.60 2kr4 h ASP 13 Cb 1.22 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.77 2kr4 h ASP 13 CO 0.55 0.00 0.00 1.05 -1.72 0.00 0.00 179.24 179.12 2kr4 h GLU 14 N 0.00 0.00 0.00 3.56 4.11 -2.02 -3.29 114.58 116.94 2kr4 h GLU 14 Ca 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.39 2kr4 h GLU 14 Cb 0.13 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 2kr4 h GLU 14 CO 0.00 0.00 -2.01 1.19 0.07 0.00 0.00 179.01 178.26 2kr4 n PHE 15 N -2.84 0.04 -3.37 2.06 3.72 -0.50 -4.96 117.46 111.61 2kr4 n PHE 15 Ca 0.04 0.01 -0.38 0.00 -0.05 0.00 0.00 57.45 57.08 2kr4 n PHE 15 Cb 0.49 -0.58 -0.06 0.00 -0.94 0.00 0.00 39.48 38.39 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 -3.39 4.26 0.18 -1.08 0.52 -0.91 -1.87 118.95 116.65 2kr4 s ARG 16 Ca -0.08 0.41 -0.30 0.00 -0.52 0.00 0.00 55.73 55.24 2kr4 s ARG 16 Cb 0.13 -3.39 -0.08 0.00 0.52 0.00 0.00 34.95 32.13 2kr4 s ARG 16 CO 0.90 0.27 0.97 0.34 0.02 0.00 0.00 175.30 177.80 2kr4 s ASP 17 N 0.27 7.54 0.31 0.23 -1.08 -0.94 -4.87 116.67 118.12 2kr4 s ASP 17 Ca 0.24 1.91 0.02 0.00 -0.52 0.00 0.00 52.55 54.20 2kr4 s ASP 17 Cb -0.15 -2.60 0.51 0.00 -1.46 0.00 0.00 42.92 39.22 2kr4 s ASP 17 CO 0.10 0.02 1.85 -0.65 0.52 0.00 0.00 175.17 177.01 2kr4 h PRO 18 N 4.80 0.66 0.15 4.34 0.11 -1.93 -0.25 132.00 139.89 2kr4 h PRO 18 Ca -0.44 -0.14 -0.33 0.00 0.11 0.00 0.00 66.00 65.20 2kr4 h PRO 18 Cb 1.21 -0.10 -0.00 0.00 0.11 0.00 0.00 31.00 32.22 2kr4 h PRO 18 CO 0.70 0.64 -1.67 1.25 -0.21 0.00 0.00 178.00 178.71 2kr4 h LEU 19 N 0.64 0.48 -0.90 2.35 5.85 -1.98 -3.34 115.31 118.42 2kr4 h LEU 19 Ca 0.14 -0.73 -0.12 0.00 0.84 0.00 0.00 57.88 58.02 2kr4 h LEU 19 Cb 0.31 -0.16 -0.02 0.00 0.37 0.00 0.00 40.66 41.17 2kr4 h LEU 19 CO 0.00 1.61 -0.54 -0.03 -0.34 0.00 0.00 178.44 179.15 2kr4 h MET 20 N 0.08 0.02 -5.35 1.25 4.05 -1.96 -3.47 114.93 109.55 2kr4 h MET 20 Ca -0.30 -0.01 -0.41 0.00 -0.28 0.00 0.00 59.70 58.69 2kr4 h MET 20 Cb 2.06 0.00 0.02 0.00 -0.80 0.00 0.00 31.60 32.87 2kr4 h MET 20 CO 0.16 0.56 -0.64 -3.47 0.23 0.00 0.00 176.91 173.75 2kr4 n ASP 21 N -3.90 -5.29 -3.78 1.39 2.03 -0.11 -4.96 116.55 101.94 2kr4 n ASP 21 Ca -0.01 -0.46 -0.05 0.00 0.52 0.00 0.00 54.79 54.78 2kr4 n ASP 21 Cb 0.55 -4.26 -0.02 0.00 -0.72 0.00 0.00 41.12 36.68 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 -3.17 0.00 0.03 5.18 -1.32 -1.25 -4.99 115.64 110.11 2kr4 s THR 22 Ca 0.46 -0.76 -0.30 0.00 -1.21 0.00 0.00 61.69 59.88 2kr4 s THR 22 Cb -0.22 -1.92 -0.08 0.00 -1.51 0.00 0.00 72.50 68.76 2kr4 s THR 22 CO 0.56 0.00 1.90 -0.22 -2.21 0.00 0.00 174.62 174.66 2kr4 s LEU 23 N -2.91 4.41 0.20 9.08 0.20 -1.26 -2.23 118.68 126.17 2kr4 s LEU 23 Ca 0.11 2.60 -0.02 0.00 0.69 0.00 0.00 54.13 57.51 2kr4 s LEU 23 Cb -0.03 -3.53 0.13 0.00 -0.43 0.00 0.00 46.19 42.32 2kr4 s LEU 23 CO 0.03 -1.03 1.50 0.00 -0.29 0.00 0.00 176.35 176.57 2kr4 h MET 24 N 10.30 0.49 0.00 1.98 -0.00 -1.73 -3.47 114.93 122.49 2kr4 h MET 24 Ca -0.48 -0.32 0.00 0.00 -0.00 0.00 0.00 59.70 58.90 2kr4 h MET 24 Cb 1.23 0.04 0.00 0.00 -0.00 0.00 0.00 31.60 32.87 2kr4 h MET 24 CO 0.94 0.93 0.00 0.25 -0.00 0.00 0.00 176.91 179.04 2kr4 n THR 25 N -3.93 0.00 -3.77 -0.10 -2.24 -1.26 -4.74 114.28 98.24 2kr4 n THR 25 Ca -0.03 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.47 2kr4 n THR 25 Cb 0.62 0.00 -0.12 0.00 -2.10 0.00 0.00 70.33 68.73 2kr4 n THR 25 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 2kr4 s ASP 26 N -0.39 3.88 0.18 3.42 1.01 -1.26 -4.85 116.67 118.66 2kr4 s ASP 26 Ca 0.00 -3.44 -0.30 0.00 0.71 0.00 0.00 52.55 49.52 2kr4 s ASP 26 Cb 0.00 -1.29 -0.08 0.00 1.01 0.00 0.00 42.92 42.56 2kr4 s ASP 26 CO 0.00 -0.14 1.19 -2.16 0.21 0.00 0.00 175.17 174.27 2kr4 s PRO 27 N -0.77 4.50 -0.06 8.23 0.04 -1.26 -1.50 135.00 144.18 2kr4 s PRO 27 Ca 0.25 1.86 0.02 0.00 0.04 0.00 0.00 61.00 63.17 2kr4 s PRO 27 Cb -0.07 -3.25 0.01 0.00 0.04 0.00 0.00 34.50 31.23 2kr4 s PRO 27 CO -0.13 -0.07 -0.13 0.08 0.04 0.00 0.00 177.00 176.78 2kr4 s VAL 28 N -0.06 1.16 0.04 -0.36 1.01 0.27 -1.02 120.40 121.43 2kr4 s VAL 28 Ca 0.53 -0.50 -0.19 0.00 0.00 0.00 0.00 61.98 61.81 2kr4 s VAL 28 Cb -0.32 -1.05 -0.06 0.00 0.00 0.00 0.00 36.38 34.95 2kr4 s VAL 28 CO 0.36 0.36 0.56 -0.60 0.00 0.00 0.00 175.10 175.78 2kr4 s ARG 29 N 0.57 4.22 0.28 2.72 3.52 0.05 -1.60 118.95 128.72 2kr4 s ARG 29 Ca -0.13 0.70 0.06 0.00 -0.13 0.00 0.00 55.73 56.23 2kr4 s ARG 29 Cb -0.15 -3.28 -0.02 0.00 -1.56 0.00 0.00 34.95 29.94 2kr4 s ARG 29 CO 0.03 0.54 0.39 -0.51 -0.81 0.00 0.00 175.30 174.95 2kr4 s LEU 30 N -0.77 4.11 0.55 -0.88 1.02 -0.07 -2.98 118.68 119.66 2kr4 s LEU 30 Ca 0.29 -0.09 0.32 0.00 0.02 0.00 0.00 54.13 54.68 2kr4 s LEU 30 Cb -0.19 -2.74 1.58 0.00 0.02 0.00 0.00 46.19 44.85 2kr4 s LEU 30 CO 0.18 -0.22 2.09 1.55 0.02 0.00 0.00 176.35 179.96 2kr4 h PRO 31 N 1.09 0.00 0.00 1.29 0.13 -1.88 -1.66 132.00 130.97 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 0.58 0.07 0.00 -1.13 -0.23 0.00 0.00 178.00 177.29 2kr4 n SER 32 N -3.36 0.00 0.00 1.44 3.41 -1.26 -4.91 113.62 108.94 2kr4 n SER 32 Ca -0.01 -0.77 0.00 0.00 -0.26 0.00 0.00 58.87 57.83 2kr4 n SER 32 Cb 0.24 -0.04 0.00 0.00 -0.26 0.00 0.00 64.21 64.15 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 0.77 1.12 3.78 5.00 0.00 -0.62 -5.06 105.19 110.17 2kr4 n GLY 33 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.87 2kr4 n GLY 33 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2kr4 s THR 34 N -2.97 3.36 -0.08 2.61 -4.23 -1.26 -4.84 115.64 108.24 2kr4 s THR 34 Ca 0.00 0.85 0.01 0.00 -1.18 0.00 0.00 61.69 61.37 2kr4 s THR 34 Cb 0.00 -3.34 0.02 0.00 1.34 0.00 0.00 72.50 70.52 2kr4 s THR 34 CO 0.00 -0.19 -0.11 -0.69 -0.54 0.00 0.00 174.62 173.09 2kr4 s VAL 35 N -1.85 1.16 0.25 2.29 1.01 -1.26 -0.89 120.40 121.11 2kr4 s VAL 35 Ca 0.71 -0.45 0.03 0.00 0.00 0.00 0.00 61.98 62.27 2kr4 s VAL 35 Cb -0.21 -1.09 -0.05 0.00 0.00 0.00 0.00 36.38 35.02 2kr4 s VAL 35 CO 0.25 0.37 0.02 -0.04 0.00 0.00 0.00 175.10 175.70 2kr4 s MET 36 N 0.98 1.42 0.29 2.72 -1.94 -0.63 -4.93 119.30 117.21 2kr4 s MET 36 Ca -0.08 -1.74 -0.29 0.00 -1.71 0.00 0.00 55.69 51.86 2kr4 s MET 36 Cb -0.15 -0.66 -0.10 0.00 2.01 0.00 0.00 34.83 35.93 2kr4 s MET 36 CO -0.00 -0.13 1.44 0.34 -0.01 0.00 0.00 175.02 176.66 2kr4 s ASP 37 N -3.35 6.60 0.17 3.03 2.15 -1.26 -0.57 116.67 123.45 2kr4 s ASP 37 Ca 0.31 2.76 -0.16 0.00 0.43 0.00 0.00 52.55 55.89 2kr4 s ASP 37 Cb 0.06 -2.64 0.12 0.00 -0.30 0.00 0.00 42.92 40.16 2kr4 s ASP 37 CO 0.11 -0.71 1.68 -0.09 -0.17 0.00 0.00 175.17 175.98 2kr4 h ARG 38 N 4.37 0.04 -0.31 4.34 2.43 -1.60 -1.38 114.38 122.27 2kr4 h ARG 38 Ca -0.47 -0.00 -0.15 0.00 -0.81 0.00 0.00 59.98 58.55 2kr4 h ARG 38 Cb 1.22 -0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 2kr4 h ARG 38 CO 0.73 0.03 -0.40 0.77 -1.51 0.00 0.00 179.97 179.59 2kr4 h SER 39 N 0.04 0.78 -0.26 -3.80 0.02 -1.93 -2.35 113.55 106.06 2kr4 h SER 39 Ca 0.20 -0.35 -0.07 0.00 -0.84 0.00 0.00 61.79 60.73 2kr4 h SER 39 Cb 0.31 -0.22 -0.01 0.00 0.14 0.00 0.00 62.40 62.62 2kr4 h SER 39 CO -0.40 1.09 -0.12 0.40 -1.14 0.00 0.00 176.83 176.66 2kr4 h ILE 40 N 0.60 1.30 -0.52 3.27 2.04 -1.91 -1.31 117.51 120.98 2kr4 h ILE 40 Ca 0.05 -1.20 -0.07 0.00 1.00 0.00 0.00 64.86 64.64 2kr4 h ILE 40 Cb 0.94 1.53 -0.02 0.00 -0.74 0.00 0.00 36.82 38.54 2kr4 h ILE 40 CO 0.09 0.37 0.05 -0.29 0.00 0.00 0.00 178.15 178.38 2kr4 h ILE 41 N 0.27 1.26 -0.07 -0.67 6.09 -1.23 -0.08 117.51 123.08 2kr4 h ILE 41 Ca 0.06 -1.00 -0.13 0.00 -1.37 0.00 0.00 64.86 62.42 2kr4 h ILE 41 Cb 0.62 0.89 -0.01 0.00 0.47 0.00 0.00 36.82 38.79 2kr4 h ILE 41 CO 0.04 0.36 -0.53 0.17 -3.07 0.00 0.00 178.15 175.11 2kr4 h LEU 42 N 0.76 0.20 -0.16 2.19 8.10 -1.47 -2.63 115.31 122.30 2kr4 h LEU 42 Ca 0.15 -0.10 -0.03 0.00 0.11 0.00 0.00 57.88 58.01 2kr4 h LEU 42 Cb 0.45 -0.06 -0.01 0.00 -0.44 0.00 0.00 40.66 40.60 2kr4 h LEU 42 CO 0.02 0.70 -0.01 -0.09 -4.11 0.00 0.00 178.44 174.94 2kr4 h ARG 43 N 0.14 0.29 -0.38 0.17 2.43 -1.04 -3.24 114.38 112.74 2kr4 h ARG 43 Ca 0.00 -0.10 -0.04 0.00 -0.81 0.00 0.00 59.98 59.04 2kr4 h ARG 43 Cb 0.99 -0.02 -0.02 0.00 -0.42 0.00 0.00 29.97 30.49 2kr4 h ARG 43 CO 0.08 0.52 0.08 1.25 -1.51 0.00 0.00 179.97 180.39 2kr4 h HIS 44 N 0.02 0.58 -0.72 2.20 2.76 -0.91 -1.89 115.15 117.20 2kr4 h HIS 44 Ca 0.04 -0.04 0.12 0.00 -2.20 0.00 0.00 60.37 58.29 2kr4 h HIS 44 Cb 0.40 -0.17 -0.05 0.00 1.55 0.00 0.00 27.41 29.13 2kr4 h HIS 44 CO 0.04 0.51 0.48 -0.07 -1.30 0.00 0.00 177.93 177.58 2kr4 h LEU 45 N 0.56 0.47 -0.97 0.26 3.38 -1.50 -0.70 115.31 116.81 2kr4 h LEU 45 Ca 0.13 0.02 -0.09 0.00 0.09 0.00 0.00 57.88 58.03 2kr4 h LEU 45 Cb 0.23 -0.08 -0.01 0.00 0.09 0.00 0.00 40.66 40.89 2kr4 h LEU 45 CO -0.00 0.27 -0.42 -0.07 0.09 0.00 0.00 178.44 178.31 2kr4 h LEU 46 N 0.51 0.00 0.10 1.67 3.38 -1.38 -3.23 115.31 116.36 2kr4 h LEU 46 Ca 0.34 0.00 -0.22 0.00 0.09 0.00 0.00 57.88 58.09 2kr4 h LEU 46 Cb 0.62 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.39 2kr4 h LEU 46 CO -0.11 0.42 -0.91 0.78 0.09 0.00 0.00 178.44 178.71 2kr4 h ASN 47 N 0.00 0.63 -4.40 -0.43 4.21 -1.14 -3.49 115.58 110.96 2kr4 h ASN 47 Ca -0.00 -0.85 0.08 0.00 1.21 0.00 0.00 56.30 56.74 2kr4 h ASN 47 Cb 0.89 -0.20 -0.19 0.00 -1.12 0.00 0.00 38.32 37.70 2kr4 h ASN 47 CO 0.05 1.42 0.50 -0.44 -1.29 0.00 0.00 177.43 177.68 2kr4 s SER 48 N -7.07 -0.39 -1.43 5.81 0.01 -0.40 -5.07 113.70 105.17 2kr4 s SER 48 Ca -0.12 0.26 -0.11 0.00 1.31 0.00 0.00 55.95 57.30 2kr4 s SER 48 Cb 0.03 0.35 -0.06 0.00 0.21 0.00 0.00 66.02 66.55 2kr4 s SER 48 CO 0.86 -0.47 2.63 -0.81 0.41 0.00 0.00 173.24 175.86 2kr4 n PRO 49 N 0.34 3.15 -3.91 12.44 -0.04 -1.26 -3.71 135.00 142.03 2kr4 n PRO 49 Ca -0.10 -2.13 -0.09 0.00 -0.04 0.00 0.00 63.50 61.14 2kr4 n PRO 49 Cb 0.59 -2.84 -0.08 0.00 -0.04 0.00 0.00 33.50 31.13 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 2.72 0.15 0.26 0.52 -4.23 -1.23 -1.44 115.64 112.40 2kr4 s THR 50 Ca 0.60 -1.26 -0.30 0.00 -1.18 0.00 0.00 61.69 59.55 2kr4 s THR 50 Cb 0.16 -1.28 -0.10 0.00 1.34 0.00 0.00 72.50 72.62 2kr4 s THR 50 CO -0.05 -0.69 1.38 -0.62 -0.54 0.00 0.00 174.62 174.09 2kr4 s ASP 51 N -2.71 6.73 0.59 3.99 -1.08 -0.33 -4.57 116.67 119.29 2kr4 s ASP 51 Ca 0.03 2.61 0.37 0.00 -0.52 0.00 0.00 52.55 55.05 2kr4 s ASP 51 Cb 0.04 -2.63 1.70 0.00 -1.46 0.00 0.00 42.92 40.57 2kr4 s ASP 51 CO -0.09 -0.62 2.11 1.55 0.52 0.00 0.00 175.17 178.63 2kr4 h PRO 52 N 4.72 0.00 0.00 4.34 0.13 -1.94 -2.70 132.00 136.55 2kr4 h PRO 52 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 2kr4 h PRO 52 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kr4 h PRO 52 CO 0.75 0.00 -1.00 1.19 -0.23 0.00 0.00 178.00 178.71 2kr4 n PHE 53 N -3.10 0.00 0.02 1.56 3.72 -1.26 -4.82 117.46 113.59 2kr4 n PHE 53 Ca -0.01 0.00 0.05 0.00 -0.05 0.00 0.00 57.45 57.44 2kr4 n PHE 53 Cb 0.23 0.00 -0.09 0.00 -0.94 0.00 0.00 39.48 38.68 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 -2.42 0.53 -0.70 4.37 3.02 -1.25 -4.99 115.26 113.82 2kr4 n ASN 54 Ca 0.00 0.22 -0.09 0.00 -0.03 0.00 0.00 54.58 54.68 2kr4 n ASN 54 Cb 0.50 0.81 -0.04 0.00 -0.61 0.00 0.00 39.78 40.44 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 -2.65 -1.42 -1.49 3.52 5.12 -1.02 -4.99 116.66 113.73 2kr4 n ARG 55 Ca -0.08 0.78 -0.35 0.00 -1.93 0.00 0.00 57.85 56.26 2kr4 n ARG 55 Cb 0.73 -5.02 0.09 0.00 -1.16 0.00 0.00 32.46 27.10 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 -2.61 2.18 0.33 5.56 -2.07 -1.26 -4.69 119.66 117.10 2kr4 s GLN 56 Ca 0.00 1.92 -0.29 0.00 -1.82 0.00 0.00 55.36 55.17 2kr4 s GLN 56 Cb 0.00 -1.82 -0.10 0.00 -1.09 0.00 0.00 33.01 30.00 2kr4 s GLN 56 CO 0.00 -1.84 1.36 0.00 -1.32 0.00 0.00 175.29 173.49 2kr4 s MET 57 N -3.70 4.30 -0.20 9.60 0.23 -1.26 -1.19 119.30 127.07 2kr4 s MET 57 Ca 0.78 2.30 -0.16 0.00 -1.03 0.00 0.00 55.69 57.58 2kr4 s MET 57 Cb -0.33 -3.06 0.06 0.00 -1.53 0.00 0.00 34.83 29.97 2kr4 s MET 57 CO 0.44 -0.29 0.53 -1.17 -2.03 0.00 0.00 175.02 172.50 2kr4 s LEU 58 N -1.60 -0.19 0.16 0.18 1.98 -0.52 -4.78 118.68 113.90 2kr4 s LEU 58 Ca 0.51 1.10 0.06 0.00 -2.89 0.00 0.00 54.13 52.91 2kr4 s LEU 58 Cb -0.41 1.79 -0.04 0.00 0.66 0.00 0.00 46.19 48.19 2kr4 s LEU 58 CO 0.53 -0.20 -0.14 0.42 -1.89 0.00 0.00 176.35 175.08 2kr4 s THR 59 N 0.78 1.45 0.61 3.68 -4.23 -1.26 -3.53 115.64 113.13 2kr4 s THR 59 Ca -0.04 -1.96 0.33 0.00 -1.18 0.00 0.00 61.69 58.83 2kr4 s THR 59 Cb -0.05 -1.78 0.37 0.00 1.34 0.00 0.00 72.50 72.38 2kr4 s THR 59 CO -0.06 -0.54 2.24 1.05 -0.54 0.00 0.00 174.62 176.77 2kr4 h GLU 60 N 3.03 0.00 0.00 3.99 4.11 -1.99 -2.05 114.58 121.68 2kr4 h GLU 60 Ca -0.39 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.04 2kr4 h GLU 60 Cb 1.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.45 2kr4 h GLU 60 CO 0.57 0.00 0.00 0.66 0.07 0.00 0.00 179.01 180.31 2kr4 h SER 61 N 0.00 0.00 0.28 3.06 4.64 -2.03 -3.14 113.55 116.36 2kr4 h SER 61 Ca 0.02 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.34 2kr4 h SER 61 Cb 0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.21 2kr4 h SER 61 CO -0.00 0.00 -0.35 0.23 -0.87 0.00 0.00 176.83 175.84 2kr4 n MET 62 N -2.54 0.62 -3.37 4.77 2.81 -0.77 -4.96 117.12 113.69 2kr4 n MET 62 Ca 0.03 -0.38 -0.30 0.00 -1.81 0.00 0.00 57.70 55.24 2kr4 n MET 62 Cb 0.36 -1.49 -0.04 0.00 -0.71 0.00 0.00 33.22 31.34 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 -2.64 4.10 -0.28 4.03 1.43 -1.19 -4.07 118.68 120.06 2kr4 s LEU 63 Ca 0.20 0.79 -0.19 0.00 -1.03 0.00 0.00 54.13 53.90 2kr4 s LEU 63 Cb 0.19 -3.58 0.08 0.00 0.03 0.00 0.00 46.19 42.90 2kr4 s LEU 63 CO 0.58 -0.15 0.71 -0.70 0.23 0.00 0.00 176.35 177.02 2kr4 s GLU 64 N -3.26 0.74 0.40 1.70 2.12 -1.16 -4.99 118.70 114.25 2kr4 s GLU 64 Ca 0.45 1.15 -0.25 0.00 0.36 0.00 0.00 54.97 56.68 2kr4 s GLU 64 Cb -0.11 0.21 -0.08 0.00 0.26 0.00 0.00 34.13 34.41 2kr4 s GLU 64 CO 0.27 -0.13 1.20 -1.25 -0.54 0.00 0.00 175.26 174.80 2kr4 s PRO 65 N 1.27 4.03 -0.41 4.30 0.04 -1.26 -0.77 135.00 142.21 2kr4 s PRO 65 Ca -0.07 1.91 -0.19 0.00 0.04 0.00 0.00 61.00 62.69 2kr4 s PRO 65 Cb -0.05 -2.70 0.01 0.00 0.04 0.00 0.00 34.50 31.81 2kr4 s PRO 65 CO -0.14 -0.36 0.55 0.08 0.04 0.00 0.00 177.00 177.18 2kr4 s VAL 66 N -1.38 4.95 0.07 -0.36 1.01 -0.19 -4.86 120.40 119.64 2kr4 s VAL 66 Ca 0.57 0.08 -0.06 0.00 0.00 0.00 0.00 61.98 62.57 2kr4 s VAL 66 Cb -0.32 -4.09 -0.29 0.00 0.00 0.00 0.00 36.38 31.68 2kr4 s VAL 66 CO 0.41 -0.43 1.13 1.55 0.00 0.00 0.00 175.10 177.75 2kr4 h PRO 67 N 8.70 0.32 -0.04 2.72 0.13 -1.95 -2.81 132.00 139.07 2kr4 h PRO 67 Ca -0.26 -0.53 -0.07 0.00 -0.87 0.00 0.00 66.00 64.27 2kr4 h PRO 67 Cb 1.11 0.20 -0.01 0.00 0.13 0.00 0.00 31.00 32.42 2kr4 h PRO 67 CO 0.83 1.25 -0.29 1.05 -0.23 0.00 0.00 178.00 180.61 2kr4 h GLU 68 N 0.09 0.08 0.07 0.86 4.11 -1.99 -0.45 114.58 117.35 2kr4 h GLU 68 Ca -0.15 -0.03 -0.19 0.00 0.07 0.00 0.00 59.36 59.07 2kr4 h GLU 68 Cb 1.99 -0.01 0.02 0.00 0.50 0.00 0.00 28.75 31.25 2kr4 h GLU 68 CO 0.21 0.37 -0.77 -0.07 0.07 0.00 0.00 179.01 178.82 2kr4 h LEU 69 N 0.07 0.55 -0.77 3.06 3.38 -1.99 -3.14 115.31 116.47 2kr4 h LEU 69 Ca 0.01 -0.85 -0.04 0.00 0.09 0.00 0.00 57.88 57.09 2kr4 h LEU 69 Cb 0.56 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.10 2kr4 h LEU 69 CO 0.04 1.34 0.32 0.50 0.09 0.00 0.00 178.44 180.73 2kr4 h LYS 70 N -0.16 1.15 -0.15 1.13 3.64 -1.20 0.14 116.57 121.12 2kr4 h LYS 70 Ca -0.12 -0.20 -0.10 0.00 -1.27 0.00 0.00 60.65 58.96 2kr4 h LYS 70 Cb 1.53 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 33.14 2kr4 h LYS 70 CO 0.15 0.93 -0.34 1.49 -2.27 0.00 0.00 179.45 179.41 2kr4 h GLU 71 N 1.12 0.31 -0.11 1.90 4.81 -1.25 -2.44 114.58 118.91 2kr4 h GLU 71 Ca 0.26 -0.13 -0.19 0.00 -0.13 0.00 0.00 59.36 59.17 2kr4 h GLU 71 Cb 0.20 -0.01 0.01 0.00 0.63 0.00 0.00 28.75 29.58 2kr4 h GLU 71 CO -0.02 0.62 -0.65 1.96 -0.73 0.00 0.00 179.01 180.19 2kr4 h GLN 72 N 0.27 0.64 -0.09 1.92 4.20 -1.37 -3.21 115.11 117.47 2kr4 h GLN 72 Ca 0.03 -0.54 0.01 0.00 0.06 0.00 0.00 58.65 58.21 2kr4 h GLN 72 Cb 0.73 0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.62 2kr4 h GLN 72 CO 0.06 1.16 0.01 0.82 -0.67 0.00 0.00 178.83 180.21 2kr4 h ILE 73 N 0.30 0.96 -0.17 2.54 2.04 -0.63 -1.78 117.51 120.77 2kr4 h ILE 73 Ca -0.05 -0.02 -0.06 0.00 1.00 0.00 0.00 64.86 65.74 2kr4 h ILE 73 Cb 1.29 0.90 -0.01 0.00 -0.74 0.00 0.00 36.82 38.27 2kr4 h ILE 73 CO 0.13 0.01 -0.15 0.06 0.00 0.00 0.00 178.15 178.20 2kr4 h GLN 74 N 0.05 0.28 -0.42 2.37 -0.00 -1.57 -0.37 115.11 115.45 2kr4 h GLN 74 Ca 0.04 -0.07 -0.13 0.00 -0.00 0.00 0.00 58.65 58.49 2kr4 h GLN 74 Cb 0.04 -0.03 -0.01 0.00 -0.00 0.00 0.00 27.48 27.47 2kr4 h GLN 74 CO -0.06 0.44 -0.25 0.00 -0.00 0.00 0.00 178.83 178.96 2kr4 h ALA 75 N 1.59 0.59 -0.44 0.06 0.00 -1.51 -1.63 119.26 117.93 2kr4 h ALA 75 Ca 0.05 -0.40 -0.08 0.00 0.00 0.00 0.00 54.91 54.49 2kr4 h ALA 75 Cb 0.43 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 2kr4 h ALA 75 CO 0.03 0.60 -0.02 2.35 0.00 0.00 0.00 179.25 182.20 2kr4 h TRP 76 N 0.73 0.86 -0.88 0.00 7.01 -0.90 -0.61 115.95 122.16 2kr4 h TRP 76 Ca 0.09 -0.16 0.01 0.00 2.11 0.00 0.00 58.89 60.94 2kr4 h TRP 76 Cb 0.82 -0.22 -0.04 0.00 -2.10 0.00 0.00 29.16 27.62 2kr4 h TRP 76 CO 0.06 0.85 0.57 0.52 -2.79 0.00 0.00 178.44 177.65 2kr4 h MET 77 N 0.62 1.16 -0.32 2.65 2.86 -1.08 -0.82 114.93 120.00 2kr4 h MET 77 Ca 0.12 -0.07 -0.08 0.00 -2.06 0.00 0.00 59.70 57.60 2kr4 h MET 77 Cb 0.52 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 31.92 2kr4 h MET 77 CO 0.03 0.77 -0.13 -0.09 1.06 0.00 0.00 176.91 178.55 2kr4 h ARG 78 N 1.19 0.65 -0.82 1.72 2.43 -1.10 -3.12 114.38 115.33 2kr4 h ARG 78 Ca 0.32 -0.27 -0.03 0.00 -0.81 0.00 0.00 59.98 59.19 2kr4 h ARG 78 Cb -0.13 -0.02 -0.04 0.00 -0.42 0.00 0.00 29.97 29.36 2kr4 h ARG 78 CO -0.07 0.85 0.38 1.49 -1.51 0.00 0.00 179.97 181.12 2kr4 h GLU 79 N 0.41 1.19 0.00 0.20 4.81 -0.88 -2.85 114.58 117.47 2kr4 h GLU 79 Ca 0.07 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.12 2kr4 h GLU 79 Cb 0.65 -0.21 0.00 0.00 0.63 0.00 0.00 28.75 29.81 2kr4 h GLU 79 CO 0.04 0.92 0.00 0.87 -0.73 0.00 0.00 179.01 180.11 2kr4 h LYS 80 N 1.18 0.00 0.00 1.92 1.79 -1.09 -0.35 116.57 120.02 2kr4 h LYS 80 Ca 0.28 0.00 -0.06 0.00 -2.18 0.00 0.00 60.65 58.69 2kr4 h LYS 80 Cb 0.13 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.77 2kr4 h LYS 80 CO -0.03 0.00 -0.29 0.37 -1.08 0.00 0.00 179.45 178.41 2kr4 h GLN 81 N 0.00 0.00 -0.01 3.15 4.15 -1.50 -3.36 115.11 117.55 2kr4 h GLN 81 Ca 0.00 0.00 0.00 0.00 0.77 0.00 0.00 58.65 59.42 2kr4 h GLN 81 Cb 0.02 0.00 0.00 0.00 0.21 0.00 0.00 27.48 27.71 2kr4 h GLN 81 CO 0.00 0.29 -0.17 0.43 -1.93 0.00 0.00 178.83 177.46 2kr4 n SER 82 N -3.22 1.45 -0.08 -0.69 7.64 -0.19 -4.73 113.62 113.80 2kr4 n SER 82 Ca 0.02 -1.22 0.00 0.00 1.01 0.00 0.00 58.87 58.68 2kr4 n SER 82 Cb 0.60 0.35 0.00 0.00 -1.01 0.00 0.00 64.21 64.15 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 -0.01 0.14 0.24 6.43 3.41 -0.89 -3.85 113.62 119.09 2kr4 n SER 83 Ca 0.05 -1.71 0.08 0.00 -0.26 0.00 0.00 58.87 57.04 2kr4 n SER 83 Cb 0.24 -0.07 0.59 0.00 -0.26 0.00 0.00 64.21 64.71 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.78 -0.16 0.00 0.00 175.04 174.10 2kr4 h ASP 84 N 0.02 0.00 -0.02 4.04 3.58 -1.87 -3.51 116.42 118.67 2kr4 h ASP 84 Ca 0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 2kr4 h ASP 84 Cb 0.07 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.12 2kr4 h ASP 84 CO 0.00 0.18 0.00 1.57 -2.88 0.00 0.00 179.24 178.11