#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 0.89 0.27 -1.23 0.00 -1.26 -5.00 105.19 98.86 2kr4 n GLY 2 Ca 0.00 -0.13 -0.12 0.00 0.00 0.00 0.00 46.02 45.76 2kr4 n GLY 2 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kr4 n SER 3 N 0.24 2.15 0.00 1.61 2.88 -1.26 -4.91 113.62 114.34 2kr4 n SER 3 Ca 0.00 0.03 0.00 0.00 -1.33 0.00 0.00 58.87 57.57 2kr4 n SER 3 Cb 0.00 -0.30 0.00 0.00 -0.75 0.00 0.00 64.21 63.16 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 2kr4 n ALA 4 N -3.21 0.05 -1.83 -1.46 0.00 -1.26 -5.14 120.51 107.65 2kr4 n ALA 4 Ca -0.26 -0.01 -0.32 0.00 0.00 0.00 0.00 53.44 52.84 2kr4 n ALA 4 Cb 0.74 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 20.15 2kr4 n ALA 4 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 2kr4 s GLU 5 N 0.00 3.93 0.43 0.00 8.01 -1.26 -5.06 118.70 124.76 2kr4 s GLU 5 Ca 0.00 0.98 -0.07 0.00 0.01 0.00 0.00 54.97 55.89 2kr4 s GLU 5 Cb 0.00 -2.13 -0.05 0.00 -4.31 0.00 0.00 34.13 27.64 2kr4 s GLU 5 CO 0.00 -0.29 0.75 0.42 0.01 0.00 0.00 175.26 176.16 2kr4 s ILE 6 N -2.59 4.88 -1.01 -1.63 -1.09 -1.26 -4.85 121.20 113.65 2kr4 s ILE 6 Ca 0.59 0.32 -0.23 0.00 -2.23 0.00 0.00 60.65 59.10 2kr4 s ILE 6 Cb -0.10 -3.81 0.00 0.00 -1.58 0.00 0.00 42.46 36.97 2kr4 s ILE 6 CO 0.31 -0.68 1.71 -0.62 -1.23 0.00 0.00 174.94 174.43 2kr4 s ASP 7 N -3.69 5.87 0.00 3.58 2.15 -1.26 -4.88 116.67 118.44 2kr4 s ASP 7 Ca 0.48 -1.25 0.00 0.00 0.43 0.00 0.00 52.55 52.21 2kr4 s ASP 7 Cb -0.10 -2.57 0.00 0.00 -0.30 0.00 0.00 42.92 39.95 2kr4 s ASP 7 CO 0.39 -2.10 0.52 -1.22 -0.17 0.00 0.00 175.17 172.59 2kr4 n TYR 8 N 11.32 0.00 0.21 -5.34 4.01 -1.26 -3.90 117.16 122.20 2kr4 n TYR 8 Ca 0.38 0.00 0.02 0.00 -0.16 0.00 0.00 57.90 58.15 2kr4 n TYR 8 Cb 0.49 -0.05 0.12 0.00 -0.31 0.00 0.00 39.34 39.59 2kr4 n TYR 8 CO 0.00 0.00 0.00 0.43 -0.46 0.00 0.00 176.86 176.83 2kr4 n SER 9 N -0.12 0.00 0.00 7.72 7.64 -1.26 -1.48 113.62 126.12 2kr4 n SER 9 Ca 0.00 0.30 0.14 0.00 1.01 0.00 0.00 58.87 60.31 2kr4 n SER 9 Cb 0.11 -0.35 0.65 0.00 -1.01 0.00 0.00 64.21 63.62 2kr4 n SER 9 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 2kr4 n ASP 10 N -1.35 0.00 -4.73 6.43 2.03 -1.25 -4.96 116.55 112.73 2kr4 n ASP 10 Ca 0.02 0.21 -0.35 0.00 0.52 0.00 0.00 54.79 55.19 2kr4 n ASP 10 Cb 0.04 -0.40 0.08 0.00 -0.72 0.00 0.00 41.12 40.12 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 -2.80 2.22 0.66 -1.67 0.00 -0.55 -5.02 121.76 114.60 2kr4 s ALA 11 Ca 0.20 0.97 -0.14 0.00 0.00 0.00 0.00 51.96 52.99 2kr4 s ALA 11 Cb 0.19 -3.49 -0.00 0.00 0.00 0.00 0.00 23.12 19.82 2kr4 s ALA 11 CO 0.48 -1.73 1.08 -1.25 0.00 0.00 0.00 175.76 174.34 2kr4 s PRO 12 N -3.72 2.90 0.57 0.00 0.04 -1.26 -4.96 135.00 128.57 2kr4 s PRO 12 Ca 0.76 1.23 0.28 0.00 0.04 0.00 0.00 61.00 63.32 2kr4 s PRO 12 Cb -0.31 -1.97 1.71 0.00 0.04 0.00 0.00 34.50 33.96 2kr4 s PRO 12 CO 0.43 -1.15 2.21 -0.44 0.04 0.00 0.00 177.00 178.09 2kr4 h ASP 13 N -0.13 0.00 1.19 6.66 3.32 -1.95 -2.12 116.42 123.38 2kr4 h ASP 13 Ca -0.46 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.59 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 0.55 0.03 0.00 1.05 -1.72 0.00 0.00 179.24 179.15 2kr4 h GLU 14 N 0.00 0.00 -0.02 3.56 4.11 -2.00 -2.76 114.58 117.47 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 0.08 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.33 2kr4 h GLU 14 CO 0.00 0.00 -0.01 1.19 0.07 0.00 0.00 179.01 180.26 2kr4 n PHE 15 N -3.06 0.00 -4.91 2.06 3.72 -0.80 -4.99 117.46 109.49 2kr4 n PHE 15 Ca 0.01 0.00 -0.30 0.00 -0.05 0.00 0.00 57.45 57.11 2kr4 n PHE 15 Cb 0.34 -0.00 -0.14 0.00 -0.94 0.00 0.00 39.48 38.74 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 -2.02 1.88 0.03 -1.08 0.52 -1.04 -2.16 118.95 115.08 2kr4 s ARG 16 Ca 0.33 -1.07 -0.17 0.00 -0.52 0.00 0.00 55.73 54.30 2kr4 s ARG 16 Cb 0.20 -2.02 -0.06 0.00 0.52 0.00 0.00 34.95 33.59 2kr4 s ARG 16 CO 0.33 0.52 0.49 0.34 0.02 0.00 0.00 175.30 177.00 2kr4 s ASP 17 N -1.20 6.92 0.29 0.23 -1.08 -1.00 -4.91 116.67 115.92 2kr4 s ASP 17 Ca 0.12 1.10 -0.01 0.00 -0.52 0.00 0.00 52.55 53.24 2kr4 s ASP 17 Cb -0.10 -2.30 0.42 0.00 -1.46 0.00 0.00 42.92 39.48 2kr4 s ASP 17 CO 0.02 0.29 1.85 -0.65 0.52 0.00 0.00 175.17 177.20 2kr4 h PRO 18 N 4.72 0.85 0.23 4.34 0.11 -1.93 -0.68 132.00 139.64 2kr4 h PRO 18 Ca -0.50 -0.15 -0.34 0.00 0.11 0.00 0.00 66.00 65.11 2kr4 h PRO 18 Cb 1.22 -0.14 0.03 0.00 0.11 0.00 0.00 31.00 32.22 2kr4 h PRO 18 CO 0.63 0.73 -1.58 1.25 -0.21 0.00 0.00 178.00 178.82 2kr4 h LEU 19 N 0.83 0.77 -1.20 2.35 5.85 -1.98 -3.33 115.31 118.61 2kr4 h LEU 19 Ca 0.19 -0.93 -0.08 0.00 0.84 0.00 0.00 57.88 57.90 2kr4 h LEU 19 Cb 0.23 -0.25 -0.01 0.00 0.37 0.00 0.00 40.66 40.99 2kr4 h LEU 19 CO -0.01 1.74 -0.40 -0.03 -0.34 0.00 0.00 178.44 179.41 2kr4 h MET 20 N 0.13 0.00 0.00 1.25 4.05 -1.96 -3.47 114.93 114.93 2kr4 h MET 20 Ca -0.29 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.13 2kr4 h MET 20 Cb 2.15 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 32.95 2kr4 h MET 20 CO 0.24 0.40 0.00 -3.47 0.23 0.00 0.00 176.91 174.31 2kr4 n ASP 21 N -4.05 -2.37 -3.03 1.39 2.03 -0.27 -4.93 116.55 105.32 2kr4 n ASP 21 Ca -0.02 0.00 -0.13 0.00 0.52 0.00 0.00 54.79 55.16 2kr4 n ASP 21 Cb 0.43 -1.42 -0.02 0.00 -0.72 0.00 0.00 41.12 39.39 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 -2.11 0.00 -0.03 5.18 -1.32 -1.25 -4.93 115.64 111.18 2kr4 s THR 22 Ca 0.00 -1.41 -0.30 0.00 -1.21 0.00 0.00 61.69 58.78 2kr4 s THR 22 Cb 0.00 -2.78 -0.07 0.00 -1.51 0.00 0.00 72.50 68.14 2kr4 s THR 22 CO 0.00 0.00 1.88 -0.22 -2.21 0.00 0.00 174.62 174.07 2kr4 s LEU 23 N -3.21 4.27 0.17 9.08 0.20 -1.26 -2.38 118.68 125.55 2kr4 s LEU 23 Ca 0.26 2.40 -0.01 0.00 0.69 0.00 0.00 54.13 57.47 2kr4 s LEU 23 Cb -0.02 -3.53 0.02 0.00 -0.43 0.00 0.00 46.19 42.23 2kr4 s LEU 23 CO 0.19 -1.13 1.40 0.00 -0.29 0.00 0.00 176.35 176.52 2kr4 h MET 24 N 10.77 0.35 0.00 1.98 -0.00 -1.78 -3.48 114.93 122.77 2kr4 h MET 24 Ca -0.45 -0.32 0.00 0.00 -0.00 0.00 0.00 59.70 58.93 2kr4 h MET 24 Cb 1.22 0.08 0.00 0.00 -0.00 0.00 0.00 31.60 32.89 2kr4 h MET 24 CO 0.95 0.98 0.00 0.25 -0.00 0.00 0.00 176.91 179.09 2kr4 n THR 25 N -3.78 0.00 -3.69 -0.10 -2.24 -1.26 -4.76 114.28 98.44 2kr4 n THR 25 Ca -0.05 0.00 -0.28 0.00 -2.27 0.00 0.00 64.05 61.46 2kr4 n THR 25 Cb 0.75 0.00 -0.11 0.00 -2.10 0.00 0.00 70.33 68.86 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 -0.70 3.43 0.17 3.42 1.01 -1.26 -4.88 116.67 117.86 2kr4 s ASP 26 Ca 0.00 -3.45 -0.30 0.00 0.71 0.00 0.00 52.55 49.51 2kr4 s ASP 26 Cb 0.00 -1.13 -0.07 0.00 1.01 0.00 0.00 42.92 42.72 2kr4 s ASP 26 CO 0.00 -0.13 1.09 -2.16 0.21 0.00 0.00 175.17 174.18 2kr4 s PRO 27 N -0.72 4.60 -0.09 8.23 0.04 -1.26 -1.31 135.00 144.49 2kr4 s PRO 27 Ca 0.27 1.70 0.03 0.00 0.04 0.00 0.00 61.00 63.04 2kr4 s PRO 27 Cb -0.03 -3.29 0.01 0.00 0.04 0.00 0.00 34.50 31.23 2kr4 s PRO 27 CO -0.16 0.08 -0.19 0.08 0.04 0.00 0.00 177.00 176.85 2kr4 s VAL 28 N -0.20 1.70 -0.01 -0.36 1.01 0.42 -2.05 120.40 120.90 2kr4 s VAL 28 Ca 0.49 -0.81 -0.19 0.00 0.00 0.00 0.00 61.98 61.48 2kr4 s VAL 28 Cb -0.29 -1.50 -0.05 0.00 0.00 0.00 0.00 36.38 34.54 2kr4 s VAL 28 CO 0.34 0.48 0.55 -0.60 0.00 0.00 0.00 175.10 175.87 2kr4 s ARG 29 N 0.53 4.26 0.40 2.72 3.52 0.53 -1.48 118.95 129.43 2kr4 s ARG 29 Ca -0.16 0.64 0.02 0.00 -0.13 0.00 0.00 55.73 56.10 2kr4 s ARG 29 Cb -0.17 -3.33 -0.01 0.00 -1.56 0.00 0.00 34.95 29.88 2kr4 s ARG 29 CO 0.06 0.41 0.60 -0.51 -0.81 0.00 0.00 175.30 175.04 2kr4 s LEU 30 N -0.27 3.79 0.53 -0.88 2.01 0.07 -2.15 118.68 121.78 2kr4 s LEU 30 Ca 0.29 0.19 0.29 0.00 0.01 0.00 0.00 54.13 54.91 2kr4 s LEU 30 Cb -0.18 -3.08 1.48 0.00 0.01 0.00 0.00 46.19 44.43 2kr4 s LEU 30 CO 0.16 -0.57 2.07 1.55 1.01 0.00 0.00 176.35 180.57 2kr4 h PRO 31 N 0.58 0.00 0.00 1.29 0.13 -1.88 -1.91 132.00 130.21 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 1.25 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.38 2kr4 h PRO 31 CO 0.57 0.11 0.00 0.43 -0.23 0.00 0.00 178.00 178.88 2kr4 n SER 32 N -3.56 0.00 0.00 1.44 7.64 -1.26 -4.91 113.62 112.97 2kr4 n SER 32 Ca -0.02 0.10 0.00 0.00 1.01 0.00 0.00 58.87 59.96 2kr4 n SER 32 Cb 0.24 -0.34 0.00 0.00 -1.01 0.00 0.00 64.21 63.10 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 0.68 1.60 3.75 0.23 0.00 -0.72 -5.06 105.19 105.67 2kr4 n GLY 33 Ca 0.09 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.75 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 -2.63 2.49 -0.06 2.61 2.01 -1.26 -4.74 115.64 114.05 2kr4 s THR 34 Ca 0.00 0.30 0.04 0.00 0.31 0.00 0.00 61.69 62.34 2kr4 s THR 34 Cb 0.00 -3.11 0.00 0.00 0.01 0.00 0.00 72.50 69.40 2kr4 s THR 34 CO 0.00 -0.07 -0.18 -0.69 -0.69 0.00 0.00 174.62 172.99 2kr4 s VAL 35 N -1.56 1.54 0.25 3.82 1.01 -1.26 -0.75 120.40 123.44 2kr4 s VAL 35 Ca 0.78 -0.74 0.01 0.00 0.00 0.00 0.00 61.98 62.03 2kr4 s VAL 35 Cb -0.32 -1.34 -0.04 0.00 0.00 0.00 0.00 36.38 34.68 2kr4 s VAL 35 CO 0.35 0.44 0.14 -0.04 0.00 0.00 0.00 175.10 175.99 2kr4 s MET 36 N 0.28 1.38 0.23 2.72 -1.94 -0.55 -4.94 119.30 116.48 2kr4 s MET 36 Ca -0.11 -1.76 -0.30 0.00 -1.71 0.00 0.00 55.69 51.82 2kr4 s MET 36 Cb -0.14 0.07 -0.09 0.00 2.01 0.00 0.00 34.83 36.68 2kr4 s MET 36 CO 0.04 -0.40 1.25 0.34 -0.01 0.00 0.00 175.02 176.23 2kr4 s ASP 37 N -3.26 6.99 0.18 3.03 2.15 -1.26 -0.43 116.67 124.06 2kr4 s ASP 37 Ca 0.38 2.37 -0.19 0.00 0.43 0.00 0.00 52.55 55.55 2kr4 s ASP 37 Cb 0.06 -2.62 0.11 0.00 -0.30 0.00 0.00 42.92 40.18 2kr4 s ASP 37 CO 0.15 -0.43 1.62 -0.09 -0.17 0.00 0.00 175.17 176.25 2kr4 h ARG 38 N 4.82 -0.13 -0.30 4.34 2.43 -1.53 -1.39 114.38 122.62 2kr4 h ARG 38 Ca -0.46 0.01 -0.16 0.00 -0.81 0.00 0.00 59.98 58.56 2kr4 h ARG 38 Cb 1.22 0.03 -0.01 0.00 -0.42 0.00 0.00 29.97 30.79 2kr4 h ARG 38 CO 0.73 -0.09 -0.46 0.77 -1.51 0.00 0.00 179.97 179.41 2kr4 h SER 39 N -0.14 0.85 -0.30 -3.80 0.02 -1.94 -2.56 113.55 105.69 2kr4 h SER 39 Ca 0.21 -0.42 -0.09 0.00 -0.84 0.00 0.00 61.79 60.65 2kr4 h SER 39 Cb 0.47 -0.24 -0.01 0.00 0.14 0.00 0.00 62.40 62.76 2kr4 h SER 39 CO -0.53 1.18 -0.16 0.40 -1.14 0.00 0.00 176.83 176.57 2kr4 h ILE 40 N 0.62 1.29 -0.23 3.27 2.04 -1.91 -0.76 117.51 121.84 2kr4 h ILE 40 Ca 0.04 -1.27 -0.02 0.00 1.00 0.00 0.00 64.86 64.60 2kr4 h ILE 40 Cb 1.03 1.48 -0.01 0.00 -0.74 0.00 0.00 36.82 38.58 2kr4 h ILE 40 CO 0.10 0.41 0.07 -0.29 0.00 0.00 0.00 178.15 178.44 2kr4 h ILE 41 N 0.39 1.19 -0.34 -0.67 6.09 -1.28 -1.39 117.51 121.51 2kr4 h ILE 41 Ca 0.06 -0.61 -0.10 0.00 -1.37 0.00 0.00 64.86 62.84 2kr4 h ILE 41 Cb 0.69 1.16 -0.01 0.00 0.47 0.00 0.00 36.82 39.13 2kr4 h ILE 41 CO 0.05 0.20 -0.21 0.17 -3.07 0.00 0.00 178.15 175.28 2kr4 h LEU 42 N 0.20 0.64 -0.99 2.19 8.10 -1.48 -1.56 115.31 122.42 2kr4 h LEU 42 Ca 0.07 -0.22 -0.09 0.00 0.11 0.00 0.00 57.88 57.76 2kr4 h LEU 42 Cb 0.24 -0.18 -0.01 0.00 -0.44 0.00 0.00 40.66 40.27 2kr4 h LEU 42 CO -0.00 0.85 -0.19 -0.09 -4.11 0.00 0.00 178.44 174.90 2kr4 h ARG 43 N 0.57 0.51 -0.22 0.17 1.12 -1.02 -1.49 114.38 114.01 2kr4 h ARG 43 Ca 0.09 -0.17 -0.10 0.00 -1.11 0.00 0.00 59.98 58.68 2kr4 h ARG 43 Cb 0.67 -0.04 -0.00 0.00 -0.01 0.00 0.00 29.97 30.59 2kr4 h ARG 43 CO 0.05 0.68 -0.25 1.25 -3.11 0.00 0.00 179.97 178.59 2kr4 h HIS 44 N 0.46 0.67 -0.72 2.20 2.76 -1.00 -3.19 115.15 116.34 2kr4 h HIS 44 Ca 0.08 -0.21 0.05 0.00 -2.20 0.00 0.00 60.37 58.09 2kr4 h HIS 44 Cb 0.59 -0.14 -0.04 0.00 1.55 0.00 0.00 27.41 29.37 2kr4 h HIS 44 CO 0.02 0.91 0.47 -0.07 -1.30 0.00 0.00 177.93 177.96 2kr4 h LEU 45 N 0.24 0.69 -1.85 0.26 4.07 -1.05 -0.02 115.31 117.65 2kr4 h LEU 45 Ca 0.03 -0.00 -0.02 0.00 0.08 0.00 0.00 57.88 57.97 2kr4 h LEU 45 Cb 0.81 -0.15 -0.00 0.00 1.08 0.00 0.00 40.66 42.40 2kr4 h LEU 45 CO 0.06 0.45 -0.11 -0.07 -1.08 0.00 0.00 178.44 177.70 2kr4 h LEU 46 N 0.79 0.00 0.00 1.67 3.38 -1.31 -3.19 115.31 116.64 2kr4 h LEU 46 Ca 0.30 0.00 -0.11 0.00 0.09 0.00 0.00 57.88 58.16 2kr4 h LEU 46 Cb 0.20 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 40.93 2kr4 h LEU 46 CO -0.10 0.11 -0.66 -1.13 0.09 0.00 0.00 178.44 176.74 2kr4 h ASN 47 N 0.00 0.00 -4.03 -0.43 -1.24 -1.15 -3.50 115.58 105.24 2kr4 h ASN 47 Ca -0.00 -0.52 -0.12 0.00 0.71 0.00 0.00 56.30 56.37 2kr4 h ASN 47 Cb 0.39 0.00 -0.24 0.00 0.73 0.00 0.00 38.32 39.20 2kr4 h ASN 47 CO 0.01 1.14 -0.24 -0.44 -1.29 0.00 0.00 177.43 176.61 2kr4 s SER 48 N -6.37 -0.39 -1.36 1.15 0.01 -0.16 -5.08 113.70 101.49 2kr4 s SER 48 Ca -0.21 0.72 -0.12 0.00 1.31 0.00 0.00 55.95 57.65 2kr4 s SER 48 Cb 0.02 0.75 -0.05 0.00 0.21 0.00 0.00 66.02 66.95 2kr4 s SER 48 CO 0.50 -0.18 2.48 -0.81 0.41 0.00 0.00 173.24 175.65 2kr4 n PRO 49 N 2.64 2.93 -3.92 12.44 -0.04 -1.26 -3.61 135.00 144.19 2kr4 n PRO 49 Ca -0.14 -2.16 -0.09 0.00 -0.04 0.00 0.00 63.50 61.07 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 3.00 0.14 0.16 0.52 -4.23 -1.22 -1.12 115.64 112.89 2kr4 s THR 50 Ca 0.56 -1.16 -0.31 0.00 -1.18 0.00 0.00 61.69 59.61 2kr4 s THR 50 Cb 0.15 -1.04 -0.09 0.00 1.34 0.00 0.00 72.50 72.86 2kr4 s THR 50 CO -0.05 -0.64 1.42 -0.62 -0.54 0.00 0.00 174.62 174.20 2kr4 s ASP 51 N -2.33 6.76 0.59 3.99 -1.08 -0.49 -4.51 116.67 119.60 2kr4 s ASP 51 Ca -0.02 2.45 0.38 0.00 -0.52 0.00 0.00 52.55 54.83 2kr4 s ASP 51 Cb 0.01 -2.60 1.78 0.00 -1.46 0.00 0.00 42.92 40.65 2kr4 s ASP 51 CO -0.06 -0.67 2.13 1.55 0.52 0.00 0.00 175.17 178.64 2kr4 h PRO 52 N 6.29 0.00 0.00 4.34 0.13 -1.93 -1.97 132.00 138.86 2kr4 h PRO 52 Ca -0.43 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.70 2kr4 h PRO 52 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 2kr4 h PRO 52 CO 0.85 0.00 -0.97 1.19 -0.23 0.00 0.00 178.00 178.84 2kr4 n PHE 53 N -3.06 0.00 -0.04 1.56 3.72 -1.26 -4.81 117.46 113.57 2kr4 n PHE 53 Ca -0.01 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.36 2kr4 n PHE 53 Cb 0.21 0.00 -0.14 0.00 -0.94 0.00 0.00 39.48 38.61 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 -2.13 0.34 -0.64 4.37 2.85 -1.25 -5.01 115.26 113.79 2kr4 n ASN 54 Ca 0.00 0.15 -0.08 0.00 -0.11 0.00 0.00 54.58 54.54 2kr4 n ASN 54 Cb 0.48 0.82 -0.04 0.00 1.24 0.00 0.00 39.78 42.29 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 -2.73 -1.11 -1.32 1.20 3.00 -0.74 -4.98 116.66 109.98 2kr4 n ARG 55 Ca -0.19 0.73 -0.34 0.00 -0.01 0.00 0.00 57.85 58.04 2kr4 n ARG 55 Cb 0.95 -4.78 0.11 0.00 0.00 0.00 0.00 32.46 28.73 2kr4 n ARG 55 CO 0.00 0.00 0.00 1.14 0.00 0.00 0.00 177.63 178.77 2kr4 s GLN 56 N -2.45 1.96 0.23 5.56 -2.07 -1.26 -4.69 119.66 116.95 2kr4 s GLN 56 Ca 0.00 1.76 -0.32 0.00 -1.82 0.00 0.00 55.36 54.98 2kr4 s GLN 56 Cb 0.00 -1.81 -0.13 0.00 -1.09 0.00 0.00 33.01 29.98 2kr4 s GLN 56 CO 0.00 -1.97 1.54 -0.12 -1.32 0.00 0.00 175.29 173.42 2kr4 n MET 57 N -2.93 2.34 -3.48 9.60 0.00 -1.26 -1.39 117.12 119.99 2kr4 n MET 57 Ca 0.13 0.84 -0.09 0.00 -0.00 0.00 0.00 57.70 58.58 2kr4 n MET 57 Cb 0.50 -2.58 -0.09 0.00 0.00 0.00 0.00 33.22 31.06 2kr4 n MET 57 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 175.97 174.80 2kr4 s LEU 58 N 0.24 -0.60 0.12 -0.89 1.98 -0.28 -4.77 118.68 114.48 2kr4 s LEU 58 Ca 0.70 0.51 0.04 0.00 -2.89 0.00 0.00 54.13 52.49 2kr4 s LEU 58 Cb -0.59 1.15 -0.04 0.00 0.66 0.00 0.00 46.19 47.37 2kr4 s LEU 58 CO 0.45 -0.27 0.10 -0.89 -1.89 0.00 0.00 176.35 173.84 2kr4 s THR 59 N 2.56 4.48 0.62 3.68 2.01 -1.26 -3.42 115.64 124.31 2kr4 s THR 59 Ca 0.07 -0.92 0.35 0.00 0.31 0.00 0.00 61.69 61.50 2kr4 s THR 59 Cb -0.14 -3.21 0.39 0.00 0.01 0.00 0.00 72.50 69.55 2kr4 s THR 59 CO -0.14 0.02 2.27 1.05 -0.69 0.00 0.00 174.62 177.13 2kr4 h GLU 60 N 2.91 0.00 0.00 4.92 4.11 -1.98 -1.22 114.58 123.31 2kr4 h GLU 60 Ca -0.47 0.00 0.00 0.00 0.07 0.00 0.00 59.36 58.96 2kr4 h GLU 60 Cb 1.18 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.43 2kr4 h GLU 60 CO 0.64 0.00 0.00 0.66 0.07 0.00 0.00 179.01 180.38 2kr4 h SER 61 N 0.00 0.00 1.05 3.06 4.64 -2.05 -3.10 113.55 117.16 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 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.18 2kr4 h SER 61 CO -0.00 0.00 -0.33 0.23 -0.87 0.00 0.00 176.83 175.86 2kr4 n MET 62 N -2.66 0.22 -2.80 4.77 2.81 -0.46 -4.93 117.12 114.07 2kr4 n MET 62 Ca 0.01 0.11 -0.32 0.00 -1.81 0.00 0.00 57.70 55.70 2kr4 n MET 62 Cb 0.27 -1.69 -0.05 0.00 -0.71 0.00 0.00 33.22 31.04 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 -4.06 3.87 -0.20 4.03 1.43 -1.17 -3.94 118.68 118.64 2kr4 s LEU 63 Ca 0.09 1.43 -0.06 0.00 -1.03 0.00 0.00 54.13 54.56 2kr4 s LEU 63 Cb 0.14 -4.29 0.09 0.00 0.03 0.00 0.00 46.19 42.16 2kr4 s LEU 63 CO 0.65 -0.39 0.39 -0.70 0.23 0.00 0.00 176.35 176.54 2kr4 s GLU 64 N -3.51 0.30 0.15 1.70 2.12 -0.91 -5.01 118.70 113.54 2kr4 s GLU 64 Ca 0.57 0.91 -0.31 0.00 0.36 0.00 0.00 54.97 56.50 2kr4 s GLU 64 Cb -0.10 0.14 -0.08 0.00 0.26 0.00 0.00 34.13 34.35 2kr4 s GLU 64 CO 0.23 -0.32 1.37 -1.25 -0.54 0.00 0.00 175.26 174.75 2kr4 s PRO 65 N 2.57 4.34 -0.42 4.30 0.04 -1.26 -0.35 135.00 144.23 2kr4 s PRO 65 Ca 0.01 2.09 -0.09 0.00 0.04 0.00 0.00 61.00 63.04 2kr4 s PRO 65 Cb -0.13 -3.22 0.07 0.00 0.04 0.00 0.00 34.50 31.27 2kr4 s PRO 65 CO -0.13 -0.38 0.26 0.54 0.04 0.00 0.00 177.00 177.33 2kr4 s VAL 66 N 0.73 4.25 0.15 -0.36 0.11 -0.87 -4.89 120.40 119.53 2kr4 s VAL 66 Ca 0.62 -1.36 0.05 0.00 -2.93 0.00 0.00 61.98 58.36 2kr4 s VAL 66 Cb -0.37 -3.59 -0.17 0.00 -1.53 0.00 0.00 36.38 30.72 2kr4 s VAL 66 CO 0.33 -0.49 1.34 1.55 -3.33 0.00 0.00 175.10 174.51 2kr4 h PRO 67 N 8.41 0.08 0.00 1.54 0.13 -1.94 -3.07 132.00 137.15 2kr4 h PRO 67 Ca -0.23 -0.10 -0.02 0.00 -0.87 0.00 0.00 66.00 64.78 2kr4 h PRO 67 Cb 1.08 0.03 -0.00 0.00 0.13 0.00 0.00 31.00 32.25 2kr4 h PRO 67 CO 0.75 0.95 -0.09 1.05 -0.23 0.00 0.00 178.00 180.43 2kr4 h GLU 68 N 0.03 0.00 0.13 0.86 4.11 -1.99 0.35 114.58 118.07 2kr4 h GLU 68 Ca -0.03 0.00 -0.22 0.00 0.07 0.00 0.00 59.36 59.18 2kr4 h GLU 68 Cb 1.62 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.88 2kr4 h GLU 68 CO 0.13 0.09 -1.02 -0.07 0.07 0.00 0.00 179.01 178.21 2kr4 h LEU 69 N 0.00 0.44 -1.04 3.06 3.38 -1.98 -3.20 115.31 115.97 2kr4 h LEU 69 Ca -0.00 -0.92 0.01 0.00 0.09 0.00 0.00 57.88 57.06 2kr4 h LEU 69 Cb 0.22 -0.14 -0.05 0.00 0.09 0.00 0.00 40.66 40.78 2kr4 h LEU 69 CO 0.01 1.47 0.63 0.50 0.09 0.00 0.00 178.44 181.15 2kr4 h LYS 70 N -0.35 1.27 -0.22 1.13 3.64 -1.33 0.92 116.57 121.62 2kr4 h LYS 70 Ca -0.20 -0.08 -0.11 0.00 -1.27 0.00 0.00 60.65 59.00 2kr4 h LYS 70 Cb 1.69 -0.29 -0.01 0.00 -0.41 0.00 0.00 32.23 33.21 2kr4 h LYS 70 CO 0.12 0.85 -0.31 1.49 -2.27 0.00 0.00 179.45 179.33 2kr4 h GLU 71 N 1.31 0.46 -0.10 1.90 4.81 -1.11 -1.94 114.58 119.90 2kr4 h GLU 71 Ca 0.35 -0.19 -0.22 0.00 -0.13 0.00 0.00 59.36 59.17 2kr4 h GLU 71 Cb -0.14 -0.02 0.01 0.00 0.63 0.00 0.00 28.75 29.23 2kr4 h GLU 71 CO -0.08 0.72 -0.82 1.96 -0.73 0.00 0.00 179.01 180.06 2kr4 h GLN 72 N 0.39 0.67 0.18 1.92 1.08 -1.41 -3.07 115.11 114.87 2kr4 h GLN 72 Ca 0.05 -0.58 0.00 0.00 -1.45 0.00 0.00 58.65 56.67 2kr4 h GLN 72 Cb 0.74 0.13 -0.01 0.00 -0.05 0.00 0.00 27.48 28.29 2kr4 h GLN 72 CO 0.06 1.19 -0.17 0.82 -0.95 0.00 0.00 178.83 179.78 2kr4 h ILE 73 N 0.44 0.63 -0.13 2.54 2.04 -0.69 -1.40 117.51 120.93 2kr4 h ILE 73 Ca -0.06 0.00 -0.07 0.00 1.00 0.00 0.00 64.86 65.73 2kr4 h ILE 73 Cb 1.44 0.63 -0.01 0.00 -0.74 0.00 0.00 36.82 38.14 2kr4 h ILE 73 CO 0.16 0.00 -0.22 0.06 0.00 0.00 0.00 178.15 178.15 2kr4 h GLN 74 N -0.37 0.22 -0.33 2.37 -0.00 -1.46 -0.04 115.11 115.51 2kr4 h GLN 74 Ca 0.00 -0.07 -0.09 0.00 -0.00 0.00 0.00 58.65 58.50 2kr4 h GLN 74 Cb 0.35 -0.02 -0.01 0.00 -0.00 0.00 0.00 27.48 27.80 2kr4 h GLN 74 CO -0.04 0.44 -0.14 0.00 -0.00 0.00 0.00 178.83 179.09 2kr4 h ALA 75 N 1.58 0.46 -0.49 0.06 0.00 -1.44 -2.01 119.26 117.42 2kr4 h ALA 75 Ca 0.04 -0.33 -0.07 0.00 0.00 0.00 0.00 54.91 54.54 2kr4 h ALA 75 Cb 0.50 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 2kr4 h ALA 75 CO 0.03 0.36 0.03 2.35 0.00 0.00 0.00 179.25 182.02 2kr4 h TRP 76 N 0.45 0.91 -0.70 0.00 7.01 -0.80 -0.99 115.95 121.82 2kr4 h TRP 76 Ca 0.08 -0.15 -0.00 0.00 2.11 0.00 0.00 58.89 60.93 2kr4 h TRP 76 Cb 0.67 -0.24 -0.03 0.00 -2.10 0.00 0.00 29.16 27.45 2kr4 h TRP 76 CO 0.06 0.85 0.43 0.52 -2.79 0.00 0.00 178.44 177.51 2kr4 h MET 77 N 0.71 0.95 -0.38 2.65 2.86 -1.04 -1.17 114.93 119.51 2kr4 h MET 77 Ca 0.14 -0.08 -0.00 0.00 -2.06 0.00 0.00 59.70 57.70 2kr4 h MET 77 Cb 0.47 -0.20 -0.02 0.00 0.06 0.00 0.00 31.60 31.91 2kr4 h MET 77 CO 0.02 0.67 0.22 -0.09 1.06 0.00 0.00 176.91 178.79 2kr4 h ARG 78 N 0.96 0.52 -0.70 1.72 2.43 -1.21 -1.23 114.38 116.86 2kr4 h ARG 78 Ca 0.25 -0.05 -0.00 0.00 -0.81 0.00 0.00 59.98 59.37 2kr4 h ARG 78 Cb -0.04 -0.11 -0.03 0.00 -0.42 0.00 0.00 29.97 29.37 2kr4 h ARG 78 CO -0.05 0.40 0.43 1.49 -1.51 0.00 0.00 179.97 180.73 2kr4 h GLU 79 N 0.49 0.94 -0.73 0.20 4.81 -0.85 -0.49 114.58 118.95 2kr4 h GLU 79 Ca 0.13 -0.08 -0.05 0.00 -0.13 0.00 0.00 59.36 59.24 2kr4 h GLU 79 Cb 0.02 -0.20 -0.03 0.00 0.63 0.00 0.00 28.75 29.17 2kr4 h GLU 79 CO -0.02 0.65 0.28 0.87 -0.73 0.00 0.00 179.01 180.06 2kr4 h LYS 80 N 0.95 1.10 -0.04 1.92 1.79 -1.12 -3.17 116.57 118.00 2kr4 h LYS 80 Ca 0.25 -0.21 -0.15 0.00 -2.18 0.00 0.00 60.65 58.36 2kr4 h LYS 80 Cb -0.05 -0.17 -0.01 0.00 -1.58 0.00 0.00 32.23 30.41 2kr4 h LYS 80 CO -0.05 0.91 -0.65 0.37 -1.08 0.00 0.00 179.45 178.95 2kr4 h GLN 81 N 1.05 0.15 0.00 3.15 4.15 -0.84 -3.26 115.11 119.51 2kr4 h GLN 81 Ca 0.24 -0.11 0.00 0.00 0.77 0.00 0.00 58.65 59.55 2kr4 h GLN 81 Cb 0.23 0.02 0.00 0.00 0.21 0.00 0.00 27.48 27.94 2kr4 h GLN 81 CO -0.02 0.75 0.00 0.43 -1.93 0.00 0.00 178.83 178.06 2kr4 n SER 82 N -3.81 0.00 0.03 -0.69 7.64 -0.23 -3.78 113.62 112.79 2kr4 n SER 82 Ca -0.02 0.37 0.07 0.00 1.01 0.00 0.00 58.87 60.30 2kr4 n SER 82 Cb 0.65 -0.44 0.31 0.00 -1.01 0.00 0.00 64.21 63.72 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 -1.44 0.15 0.06 6.43 7.64 -1.23 -3.19 113.62 122.03 2kr4 n SER 83 Ca 0.06 0.54 0.13 0.00 1.01 0.00 0.00 58.87 60.61 2kr4 n SER 83 Cb 0.20 -0.57 0.48 0.00 -1.01 0.00 0.00 64.21 63.31 2kr4 n SER 83 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 2kr4 n ASP 84 N -1.67 0.44 0.00 6.43 5.75 -1.25 -5.19 116.55 121.06 2kr4 n ASP 84 Ca 0.03 0.55 0.14 0.00 -0.01 0.00 0.00 54.79 55.50 2kr4 n ASP 84 Cb 0.15 -0.67 0.85 0.00 -1.03 0.00 0.00 41.12 40.43 2kr4 n ASP 84 CO 0.00 0.00 0.00 1.57 -0.11 0.00 0.00 177.20 178.66