#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 -1.25 0.13 -1.23 0.00 -1.26 -3.81 105.19 97.77 2kr4 n GLY 2 Ca 0.00 -0.37 -0.25 0.00 0.00 0.00 0.00 46.02 45.40 2kr4 n GLY 2 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 2kr4 n SER 3 N -1.88 1.95 0.03 1.61 3.41 -1.26 -4.55 113.62 112.93 2kr4 n SER 3 Ca 0.03 0.29 0.14 0.00 -0.26 0.00 0.00 58.87 59.07 2kr4 n SER 3 Cb 0.41 -0.82 0.54 0.00 -0.26 0.00 0.00 64.21 64.08 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2kr4 n ALA 4 N -3.73 2.38 -2.92 7.33 0.00 -1.26 -4.85 120.51 117.45 2kr4 n ALA 4 Ca -0.44 -0.09 -0.11 0.00 0.00 0.00 0.00 53.44 52.80 2kr4 n ALA 4 Cb 0.85 -1.45 -0.12 0.00 0.00 0.00 0.00 19.45 18.74 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 -3.03 0.36 0.16 0.00 2.02 -1.25 -5.05 118.70 111.91 2kr4 s GLU 5 Ca 0.13 -0.58 -0.19 0.00 0.02 0.00 0.00 54.97 54.34 2kr4 s GLU 5 Cb 0.17 -0.05 -0.08 0.00 0.10 0.00 0.00 34.13 34.27 2kr4 s GLU 5 CO 0.56 -0.01 0.66 0.42 0.02 0.00 0.00 175.26 176.91 2kr4 s ILE 6 N -1.24 4.63 -0.54 -1.63 1.09 -1.26 -4.57 121.20 117.68 2kr4 s ILE 6 Ca -0.12 1.25 -0.28 0.00 -1.10 0.00 0.00 60.65 60.41 2kr4 s ILE 6 Cb -0.09 -3.89 0.03 0.00 -1.06 0.00 0.00 42.46 37.45 2kr4 s ILE 6 CO -0.00 0.36 1.13 -0.62 -0.10 0.00 0.00 174.94 175.70 2kr4 s ASP 7 N -1.44 6.49 0.00 3.58 2.15 -1.26 -4.90 116.67 121.28 2kr4 s ASP 7 Ca 0.37 0.15 0.20 0.00 0.43 0.00 0.00 52.55 53.70 2kr4 s ASP 7 Cb -0.18 -2.53 0.53 0.00 -0.30 0.00 0.00 42.92 40.44 2kr4 s ASP 7 CO 0.21 -1.36 1.44 -1.22 -0.17 0.00 0.00 175.17 174.07 2kr4 n TYR 8 N 8.08 0.54 0.29 -5.34 4.01 -1.26 -4.32 117.16 119.16 2kr4 n TYR 8 Ca 0.08 -0.27 0.15 0.00 -0.16 0.00 0.00 57.90 57.71 2kr4 n TYR 8 Cb 0.49 0.00 0.73 0.00 -0.31 0.00 0.00 39.34 40.25 2kr4 n TYR 8 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 2kr4 h SER 9 N 3.40 0.00 0.48 7.72 0.87 -1.96 -1.69 113.55 122.38 2kr4 h SER 9 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 2kr4 h SER 9 Cb 0.76 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.72 2kr4 h SER 9 CO 0.00 0.00 0.00 -0.67 -0.53 0.00 0.00 176.83 175.63 2kr4 n ASP 10 N -2.61 0.00 -4.74 6.23 2.03 -1.26 -4.90 116.55 111.30 2kr4 n ASP 10 Ca -0.00 0.34 -0.38 0.00 0.52 0.00 0.00 54.79 55.26 2kr4 n ASP 10 Cb 0.15 -0.42 0.05 0.00 -0.72 0.00 0.00 41.12 40.18 2kr4 n ASP 10 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr4 n ALA 11 N -1.42 1.43 -1.46 -1.67 0.00 -0.64 -5.01 120.51 111.74 2kr4 n ALA 11 Ca 0.05 0.08 -0.32 0.00 0.00 0.00 0.00 53.44 53.26 2kr4 n ALA 11 Cb 0.17 -2.35 0.06 0.00 0.00 0.00 0.00 19.45 17.33 2kr4 n ALA 11 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 2kr4 s PRO 12 N -3.06 2.71 0.54 0.00 0.04 -1.26 -4.93 135.00 129.04 2kr4 s PRO 12 Ca 0.76 1.23 0.22 0.00 0.04 0.00 0.00 61.00 63.25 2kr4 s PRO 12 Cb -0.40 -1.95 1.43 0.00 0.04 0.00 0.00 34.50 33.62 2kr4 s PRO 12 CO 0.46 -1.30 2.11 0.22 0.04 0.00 0.00 177.00 178.53 2kr4 h ASP 13 N -0.40 0.00 1.10 6.66 3.58 -1.95 -1.72 116.42 123.69 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 1.23 0.00 0.00 0.00 1.72 0.00 0.00 39.33 42.28 2kr4 h ASP 13 CO 0.54 0.00 0.00 1.05 -2.88 0.00 0.00 179.24 177.95 2kr4 h GLU 14 N 0.00 0.00 -0.01 0.28 4.11 -2.01 -2.75 114.58 114.19 2kr4 h GLU 14 Ca 0.09 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.52 2kr4 h GLU 14 Cb 0.39 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.64 2kr4 h GLU 14 CO -0.00 0.00 -0.48 1.19 0.07 0.00 0.00 179.01 179.79 2kr4 n PHE 15 N -2.58 0.00 -4.17 2.06 3.72 -0.65 -5.01 117.46 110.82 2kr4 n PHE 15 Ca 0.03 0.00 -0.31 0.00 -0.05 0.00 0.00 57.45 57.12 2kr4 n PHE 15 Cb 0.32 -0.02 -0.08 0.00 -0.94 0.00 0.00 39.48 38.76 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 -2.52 2.67 0.68 -1.08 0.52 -1.04 -2.09 118.95 116.08 2kr4 s ARG 16 Ca 0.18 -0.74 -0.11 0.00 -0.52 0.00 0.00 55.73 54.54 2kr4 s ARG 16 Cb 0.18 -2.61 -0.00 0.00 0.52 0.00 0.00 34.95 33.04 2kr4 s ARG 16 CO 0.59 0.57 1.07 0.16 0.02 0.00 0.00 175.30 177.70 2kr4 s ASP 17 N -2.08 5.70 0.00 0.23 1.47 -0.60 -4.84 116.67 116.55 2kr4 s ASP 17 Ca 0.24 1.31 0.26 0.00 1.18 0.00 0.00 52.55 55.54 2kr4 s ASP 17 Cb -0.12 -2.21 0.70 0.00 -0.34 0.00 0.00 42.92 40.95 2kr4 s ASP 17 CO 0.16 -1.20 1.53 -0.81 0.68 0.00 0.00 175.17 175.53 2kr4 n PRO 18 N -2.94 1.16 0.03 2.11 -0.04 -1.26 -3.90 135.00 130.16 2kr4 n PRO 18 Ca 0.07 -0.74 0.00 0.00 -0.04 0.00 0.00 63.50 62.78 2kr4 n PRO 18 Cb 0.55 -1.48 0.00 0.00 -0.04 0.00 0.00 33.50 32.53 2kr4 n PRO 18 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 2kr4 n LEU 19 N -0.27 0.08 0.21 1.53 7.94 -1.26 -4.77 117.00 120.45 2kr4 n LEU 19 Ca 0.13 0.12 0.07 0.00 -1.11 0.00 0.00 56.01 55.22 2kr4 n LEU 19 Cb 0.38 0.05 0.41 0.00 0.53 0.00 0.00 43.42 44.79 2kr4 n LEU 19 CO 0.23 -0.46 0.75 0.24 -1.11 0.00 0.00 177.39 177.04 2kr4 h MET 20 N 0.00 0.00 -5.59 1.96 2.86 -2.03 -3.48 114.93 108.66 2kr4 h MET 20 Ca 0.00 0.00 -0.30 0.00 -2.06 0.00 0.00 59.70 57.34 2kr4 h MET 20 Cb 0.25 0.00 0.18 0.00 0.06 0.00 0.00 31.60 32.08 2kr4 h MET 20 CO 0.00 0.30 -0.82 -3.47 1.06 0.00 0.00 176.91 173.98 2kr4 n ASP 21 N -3.52 -4.48 -2.72 1.22 2.03 -1.25 -5.04 116.55 102.79 2kr4 n ASP 21 Ca -0.00 -0.69 -0.12 0.00 0.52 0.00 0.00 54.79 54.50 2kr4 n ASP 21 Cb 0.46 -5.07 -0.02 0.00 -0.72 0.00 0.00 41.12 35.77 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 -3.68 0.00 -1.82 5.18 5.66 -1.26 -4.96 114.28 113.40 2kr4 n THR 22 Ca -0.17 -1.46 -0.42 0.00 -3.05 0.00 0.00 64.05 58.95 2kr4 n THR 22 Cb 0.64 0.95 -0.03 0.00 -1.55 0.00 0.00 70.33 70.34 2kr4 n THR 22 CO 0.00 0.00 0.00 -0.22 -3.05 0.00 0.00 175.07 171.80 2kr4 s LEU 23 N 0.00 4.38 0.18 1.09 0.20 -1.26 -1.56 118.68 121.72 2kr4 s LEU 23 Ca 0.24 2.52 -0.02 0.00 0.69 0.00 0.00 54.13 57.56 2kr4 s LEU 23 Cb -0.01 -3.54 0.08 0.00 -0.43 0.00 0.00 46.19 42.29 2kr4 s LEU 23 CO 0.17 -0.98 1.46 0.00 -0.29 0.00 0.00 176.35 176.71 2kr4 h MET 24 N 9.62 0.46 0.00 1.98 -0.00 -1.74 -3.46 114.93 121.78 2kr4 h MET 24 Ca -0.45 -0.34 0.00 0.00 -0.00 0.00 0.00 59.70 58.91 2kr4 h MET 24 Cb 1.21 0.06 0.00 0.00 -0.00 0.00 0.00 31.60 32.87 2kr4 h MET 24 CO 0.94 0.96 0.00 2.41 -0.00 0.00 0.00 176.91 181.23 2kr4 n THR 25 N -3.89 0.00 -3.73 -0.10 -1.04 -1.26 -4.70 114.28 99.57 2kr4 n THR 25 Ca -0.04 0.00 -0.28 0.00 -2.04 0.00 0.00 64.05 61.69 2kr4 n THR 25 Cb 0.67 0.00 -0.12 0.00 -1.82 0.00 0.00 70.33 69.06 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 3.64 0.21 8.00 1.01 -1.26 -4.89 116.67 123.38 2kr4 s ASP 26 Ca 0.00 -3.42 -0.30 0.00 0.71 0.00 0.00 52.55 49.54 2kr4 s ASP 26 Cb 0.00 -1.20 -0.09 0.00 1.01 0.00 0.00 42.92 42.65 2kr4 s ASP 26 CO 0.00 -0.14 1.20 -2.16 0.21 0.00 0.00 175.17 174.28 2kr4 s PRO 27 N -0.71 4.49 -0.03 8.23 0.04 -1.26 -1.61 135.00 144.14 2kr4 s PRO 27 Ca 0.26 1.91 0.04 0.00 0.04 0.00 0.00 61.00 63.25 2kr4 s PRO 27 Cb -0.06 -3.21 -0.00 0.00 0.04 0.00 0.00 34.50 31.27 2kr4 s PRO 27 CO -0.15 -0.07 -0.15 0.08 0.04 0.00 0.00 177.00 176.75 2kr4 s VAL 28 N -0.28 1.26 -0.15 -0.36 1.01 0.51 -0.83 120.40 121.56 2kr4 s VAL 28 Ca 0.52 -0.63 -0.22 0.00 0.00 0.00 0.00 61.98 61.65 2kr4 s VAL 28 Cb -0.33 -1.09 -0.03 0.00 0.00 0.00 0.00 36.38 34.93 2kr4 s VAL 28 CO 0.39 0.37 0.66 -0.60 0.00 0.00 0.00 175.10 175.91 2kr4 s ARG 29 N 0.00 4.29 0.44 2.72 3.52 0.74 -1.11 118.95 129.55 2kr4 s ARG 29 Ca -0.02 0.72 -0.02 0.00 -0.13 0.00 0.00 55.73 56.28 2kr4 s ARG 29 Cb -0.10 -3.53 -0.02 0.00 -1.56 0.00 0.00 34.95 29.74 2kr4 s ARG 29 CO 0.01 -0.13 0.69 -0.51 -0.81 0.00 0.00 175.30 174.55 2kr4 s LEU 30 N 1.52 3.73 0.58 -0.88 1.02 -0.24 -2.61 118.68 121.80 2kr4 s LEU 30 Ca 0.32 0.60 0.35 0.00 0.02 0.00 0.00 54.13 55.42 2kr4 s LEU 30 Cb -0.16 -3.50 1.79 0.00 0.02 0.00 0.00 46.19 44.34 2kr4 s LEU 30 CO 0.13 -0.55 2.17 1.55 0.02 0.00 0.00 176.35 179.67 2kr4 h PRO 31 N 0.41 0.00 0.00 1.29 0.13 -1.89 -1.05 132.00 130.90 2kr4 h PRO 31 Ca -0.48 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.65 2kr4 h PRO 31 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kr4 h PRO 31 CO 0.61 0.04 0.00 -1.13 -0.23 0.00 0.00 178.00 177.29 2kr4 n SER 32 N -3.34 0.00 0.00 1.44 3.41 -1.26 -4.90 113.62 108.97 2kr4 n SER 32 Ca -0.02 0.39 0.00 0.00 -0.26 0.00 0.00 58.87 58.98 2kr4 n SER 32 Cb 0.19 -0.45 0.00 0.00 -0.26 0.00 0.00 64.21 63.68 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 0.54 0.77 3.77 5.00 0.00 -0.40 -5.07 105.19 109.80 2kr4 n GLY 33 Ca 0.06 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.67 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 -2.96 2.94 -0.14 2.61 2.01 -1.25 -4.81 115.64 114.05 2kr4 s THR 34 Ca 0.00 0.95 -0.10 0.00 0.31 0.00 0.00 61.69 62.85 2kr4 s THR 34 Cb 0.00 -3.60 -0.05 0.00 0.01 0.00 0.00 72.50 68.86 2kr4 s THR 34 CO 0.00 0.23 0.19 -0.69 -0.69 0.00 0.00 174.62 173.65 2kr4 s VAL 35 N -1.15 5.40 0.08 3.82 1.01 -1.26 -1.08 120.40 127.21 2kr4 s VAL 35 Ca 0.48 0.32 -0.03 0.00 0.00 0.00 0.00 61.98 62.74 2kr4 s VAL 35 Cb -0.37 -3.49 -0.03 0.00 0.00 0.00 0.00 36.38 32.49 2kr4 s VAL 35 CO 0.49 0.53 0.05 -0.32 0.00 0.00 0.00 175.10 175.86 2kr4 s MET 36 N -0.44 0.74 0.01 2.72 0.00 -0.27 -4.96 119.30 117.10 2kr4 s MET 36 Ca 0.14 -1.17 -0.30 0.00 0.00 0.00 0.00 55.69 54.36 2kr4 s MET 36 Cb -0.12 0.26 -0.05 0.00 0.00 0.00 0.00 34.83 34.92 2kr4 s MET 36 CO 0.03 -0.19 1.21 0.34 0.00 0.00 0.00 175.02 176.42 2kr4 s ASP 37 N -2.92 7.06 0.28 1.11 -1.08 -1.26 -0.37 116.67 119.48 2kr4 s ASP 37 Ca 0.09 1.94 0.01 0.00 -0.52 0.00 0.00 52.55 54.07 2kr4 s ASP 37 Cb 0.07 -2.57 0.64 0.00 -1.46 0.00 0.00 42.92 39.60 2kr4 s ASP 37 CO -0.08 -0.53 1.70 -0.09 0.52 0.00 0.00 175.17 176.69 2kr4 h ARG 38 N 7.13 0.37 -0.05 4.34 9.65 -1.61 -1.64 114.38 132.58 2kr4 h ARG 38 Ca -0.38 -0.02 -0.10 0.00 -1.10 0.00 0.00 59.98 58.37 2kr4 h ARG 38 Cb 1.19 -0.08 -0.01 0.00 -1.39 0.00 0.00 29.97 29.67 2kr4 h ARG 38 CO 0.84 0.25 -0.43 0.77 2.80 0.00 0.00 179.97 184.20 2kr4 h SER 39 N 0.39 0.12 0.16 -3.80 0.02 -1.90 -1.83 113.55 106.70 2kr4 h SER 39 Ca 0.51 -0.05 -0.22 0.00 -0.84 0.00 0.00 61.79 61.20 2kr4 h SER 39 Cb 0.94 -0.03 0.02 0.00 0.14 0.00 0.00 62.40 63.46 2kr4 h SER 39 CO -0.51 0.54 -0.97 0.40 -1.14 0.00 0.00 176.83 175.15 2kr4 h ILE 40 N 0.10 1.43 -0.65 3.27 2.04 -1.80 -2.64 117.51 119.27 2kr4 h ILE 40 Ca 0.01 -2.55 -0.08 0.00 1.00 0.00 0.00 64.86 63.24 2kr4 h ILE 40 Cb 0.81 3.14 -0.02 0.00 -0.74 0.00 0.00 36.82 40.00 2kr4 h ILE 40 CO 0.06 0.73 0.09 -0.29 0.00 0.00 0.00 178.15 178.74 2kr4 h ILE 41 N -0.29 1.26 -0.34 -0.67 6.09 -1.32 -1.26 117.51 120.99 2kr4 h ILE 41 Ca -0.18 -1.05 -0.13 0.00 -1.37 0.00 0.00 64.86 62.14 2kr4 h ILE 41 Cb 1.73 0.68 -0.01 0.00 0.47 0.00 0.00 36.82 39.70 2kr4 h ILE 41 CO 0.16 0.39 -0.31 0.17 -3.07 0.00 0.00 178.15 175.50 2kr4 h LEU 42 N 0.99 0.75 -0.73 2.19 8.10 -1.46 -0.55 115.31 124.60 2kr4 h LEU 42 Ca 0.19 -0.30 0.02 0.00 0.11 0.00 0.00 57.88 57.90 2kr4 h LEU 42 Cb 0.46 -0.21 -0.04 0.00 -0.44 0.00 0.00 40.66 40.43 2kr4 h LEU 42 CO 0.02 1.00 0.47 -0.09 -4.11 0.00 0.00 178.44 175.73 2kr4 h ARG 43 N 0.61 0.91 -0.22 0.17 2.43 -1.23 -1.85 114.38 115.21 2kr4 h ARG 43 Ca 0.07 -0.05 -0.16 0.00 -0.81 0.00 0.00 59.98 59.02 2kr4 h ARG 43 Cb 0.82 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 30.17 2kr4 h ARG 43 CO 0.07 0.60 -0.51 1.25 -1.51 0.00 0.00 179.97 179.88 2kr4 h HIS 44 N 0.94 0.93 -0.75 2.20 2.76 -1.03 -3.24 115.15 116.96 2kr4 h HIS 44 Ca 0.28 -0.35 0.06 0.00 -2.20 0.00 0.00 60.37 58.16 2kr4 h HIS 44 Cb -0.04 -0.17 -0.05 0.00 1.55 0.00 0.00 27.41 28.70 2kr4 h HIS 44 CO -0.03 1.15 0.49 -0.07 -1.30 0.00 0.00 177.93 178.17 2kr4 h LEU 45 N 0.44 0.71 -1.88 0.26 3.38 -0.90 0.31 115.31 117.64 2kr4 h LEU 45 Ca -0.00 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 2kr4 h LEU 45 Cb 1.12 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.72 2kr4 h LEU 45 CO 0.11 0.46 -0.03 -0.07 0.09 0.00 0.00 178.44 179.00 2kr4 h LEU 46 N 0.81 0.00 0.02 1.67 3.38 -1.36 -3.25 115.31 116.57 2kr4 h LEU 46 Ca 0.32 0.00 -0.32 0.00 0.09 0.00 0.00 57.88 57.97 2kr4 h LEU 46 Cb 0.22 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 40.93 2kr4 h LEU 46 CO -0.11 0.03 -1.78 -3.20 0.09 0.00 0.00 178.44 173.47 2kr4 n ASN 47 N -3.19 1.93 -3.64 -0.43 2.85 -0.34 -5.06 115.26 107.38 2kr4 n ASN 47 Ca -0.01 0.33 -0.15 0.00 -0.11 0.00 0.00 54.58 54.64 2kr4 n ASN 47 Cb 0.25 -0.88 -0.07 0.00 1.24 0.00 0.00 39.78 40.32 2kr4 n ASN 47 CO 0.00 0.00 0.00 -0.44 -2.11 0.00 0.00 177.26 174.71 2kr4 s SER 48 N -7.03 -0.41 -1.10 1.20 0.01 -0.05 -5.07 113.70 101.26 2kr4 s SER 48 Ca -0.31 0.35 -0.08 0.00 1.31 0.00 0.00 55.95 57.21 2kr4 s SER 48 Cb 0.09 0.43 -0.14 0.00 0.21 0.00 0.00 66.02 66.60 2kr4 s SER 48 CO 0.59 -0.55 3.08 -0.81 0.41 0.00 0.00 173.24 175.96 2kr4 n PRO 49 N 0.99 3.07 -4.05 12.44 -0.04 -1.26 -3.73 135.00 142.42 2kr4 n PRO 49 Ca -0.20 -1.78 -0.08 0.00 -0.04 0.00 0.00 63.50 61.40 2kr4 n PRO 49 Cb 0.57 -2.53 -0.10 0.00 -0.04 0.00 0.00 33.50 31.40 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 0.20 0.17 0.52 -4.23 -1.22 -1.55 115.64 111.43 2kr4 s THR 50 Ca 0.66 -1.61 -0.30 0.00 -1.18 0.00 0.00 61.69 59.26 2kr4 s THR 50 Cb 0.21 -1.31 -0.08 0.00 1.34 0.00 0.00 72.50 72.66 2kr4 s THR 50 CO -0.04 -0.89 1.29 -0.62 -0.54 0.00 0.00 174.62 173.82 2kr4 s ASP 51 N -2.68 6.94 0.59 3.99 -1.08 -0.39 -4.59 116.67 119.45 2kr4 s ASP 51 Ca 0.03 2.32 0.38 0.00 -0.52 0.00 0.00 52.55 54.76 2kr4 s ASP 51 Cb 0.05 -2.60 1.76 0.00 -1.46 0.00 0.00 42.92 40.66 2kr4 s ASP 51 CO -0.09 -0.51 2.13 1.55 0.52 0.00 0.00 175.17 178.77 2kr4 h PRO 52 N 5.72 0.00 0.00 4.34 0.13 -1.93 -2.45 132.00 137.80 2kr4 h PRO 52 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 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 0.79 0.01 -0.87 1.19 -0.23 0.00 0.00 178.00 178.88 2kr4 n PHE 53 N -3.10 0.00 -0.02 1.56 3.72 -1.26 -4.80 117.46 113.56 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 0.22 0.00 -0.13 0.00 -0.94 0.00 0.00 39.48 38.63 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 -2.04 0.37 -0.79 4.37 5.15 -1.26 -5.01 115.26 116.05 2kr4 n ASN 54 Ca 0.00 0.16 -0.10 0.00 -0.60 0.00 0.00 54.58 54.04 2kr4 n ASN 54 Cb 0.44 0.93 -0.04 0.00 -0.53 0.00 0.00 39.78 40.57 2kr4 n ASN 54 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2kr4 n ARG 55 N -2.67 -1.22 -0.89 1.20 3.00 -0.92 -4.99 116.66 110.16 2kr4 n ARG 55 Ca -0.15 0.82 -0.30 0.00 -0.01 0.00 0.00 57.85 58.21 2kr4 n ARG 55 Cb 0.85 -4.97 0.16 0.00 0.00 0.00 0.00 32.46 28.50 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 -2.71 0.95 0.39 5.56 -2.07 -1.26 -4.73 119.66 115.79 2kr4 s GLN 56 Ca 0.00 1.18 -0.27 0.00 -1.82 0.00 0.00 55.36 54.45 2kr4 s GLN 56 Cb 0.00 -1.75 -0.09 0.00 -1.09 0.00 0.00 33.01 30.08 2kr4 s GLN 56 CO 0.00 -2.56 1.37 1.41 -1.32 0.00 0.00 175.29 174.19 2kr4 s MET 57 N -4.73 4.01 -0.19 9.60 -2.45 -1.26 -1.26 119.30 123.02 2kr4 s MET 57 Ca 0.65 2.31 -0.12 0.00 -1.25 0.00 0.00 55.69 57.28 2kr4 s MET 57 Cb -0.21 -2.84 0.06 0.00 1.25 0.00 0.00 34.83 33.09 2kr4 s MET 57 CO 0.59 -0.51 0.47 -1.17 1.05 0.00 0.00 175.02 175.45 2kr4 s LEU 58 N -2.30 -0.17 0.12 4.11 1.98 -0.60 -4.71 118.68 117.12 2kr4 s LEU 58 Ca 0.55 1.01 0.07 0.00 -2.89 0.00 0.00 54.13 52.87 2kr4 s LEU 58 Cb -0.41 1.58 -0.04 0.00 0.66 0.00 0.00 46.19 47.98 2kr4 s LEU 58 CO 0.54 -0.19 -0.17 -0.89 -1.89 0.00 0.00 176.35 173.75 2kr4 s THR 59 N 1.19 1.55 0.63 3.68 2.01 -1.26 -3.46 115.64 119.97 2kr4 s THR 59 Ca -0.08 -1.67 0.33 0.00 0.31 0.00 0.00 61.69 60.58 2kr4 s THR 59 Cb -0.07 -1.57 0.37 0.00 0.01 0.00 0.00 72.50 71.24 2kr4 s THR 59 CO -0.11 -0.27 2.11 1.05 -0.69 0.00 0.00 174.62 176.72 2kr4 h GLU 60 N 3.69 0.00 0.00 4.92 4.11 -1.99 -2.20 114.58 123.11 2kr4 h GLU 60 Ca -0.42 0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.00 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 -0.03 0.77 0.07 0.00 0.00 179.01 180.28 2kr4 h SER 61 N 0.00 0.00 0.23 3.06 0.02 -2.04 -2.63 113.55 112.20 2kr4 h SER 61 Ca 0.05 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.00 2kr4 h SER 61 Cb 0.45 0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.99 2kr4 h SER 61 CO -0.00 0.03 -0.34 0.23 -1.14 0.00 0.00 176.83 175.61 2kr4 n MET 62 N -3.26 0.74 -3.17 3.45 2.81 -0.83 -4.96 117.12 111.90 2kr4 n MET 62 Ca -0.02 -0.47 -0.30 0.00 -1.81 0.00 0.00 57.70 55.10 2kr4 n MET 62 Cb 0.19 -1.49 -0.04 0.00 -0.71 0.00 0.00 33.22 31.18 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 -2.58 3.99 -0.24 4.03 1.43 -0.99 -3.98 118.68 120.34 2kr4 s LEU 63 Ca 0.21 0.91 -0.15 0.00 -1.03 0.00 0.00 54.13 54.07 2kr4 s LEU 63 Cb 0.19 -3.74 0.07 0.00 0.03 0.00 0.00 46.19 42.74 2kr4 s LEU 63 CO 0.56 -0.25 0.59 -0.70 0.23 0.00 0.00 176.35 176.78 2kr4 s GLU 64 N -3.53 0.61 0.36 1.70 2.12 -1.07 -5.00 118.70 113.88 2kr4 s GLU 64 Ca 0.47 1.02 -0.27 0.00 0.36 0.00 0.00 54.97 56.56 2kr4 s GLU 64 Cb -0.11 0.13 -0.09 0.00 0.26 0.00 0.00 34.13 34.32 2kr4 s GLU 64 CO 0.29 -0.14 1.15 -1.25 -0.54 0.00 0.00 175.26 174.77 2kr4 s PRO 65 N 1.31 4.28 -0.42 4.30 0.04 -1.26 -0.19 135.00 143.05 2kr4 s PRO 65 Ca -0.08 1.83 -0.20 0.00 0.04 0.00 0.00 61.00 62.59 2kr4 s PRO 65 Cb -0.06 -2.85 0.02 0.00 0.04 0.00 0.00 34.50 31.65 2kr4 s PRO 65 CO -0.14 -0.12 0.59 0.08 0.04 0.00 0.00 177.00 177.45 2kr4 s VAL 66 N -1.34 4.90 0.11 -0.36 1.01 -0.01 -4.82 120.40 119.89 2kr4 s VAL 66 Ca 0.52 0.05 -0.03 0.00 0.00 0.00 0.00 61.98 62.53 2kr4 s VAL 66 Cb -0.31 -4.15 -0.22 0.00 0.00 0.00 0.00 36.38 31.71 2kr4 s VAL 66 CO 0.39 -0.52 1.25 1.55 0.00 0.00 0.00 175.10 177.78 2kr4 h PRO 67 N 8.79 0.32 0.00 2.72 0.13 -1.95 -2.64 132.00 139.36 2kr4 h PRO 67 Ca -0.26 -0.41 -0.01 0.00 -0.87 0.00 0.00 66.00 64.45 2kr4 h PRO 67 Cb 1.10 0.13 -0.00 0.00 0.13 0.00 0.00 31.00 32.37 2kr4 h PRO 67 CO 0.86 1.13 -0.03 1.05 -0.23 0.00 0.00 178.00 180.77 2kr4 h GLU 68 N 0.15 0.00 0.05 0.86 4.11 -2.00 -0.34 114.58 117.40 2kr4 h GLU 68 Ca -0.10 0.00 -0.35 0.00 0.07 0.00 0.00 59.36 58.98 2kr4 h GLU 68 Cb 1.73 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.94 2kr4 h GLU 68 CO 0.17 0.03 -1.97 1.28 0.07 0.00 0.00 179.01 178.60 2kr4 n LEU 69 N -3.18 2.38 -0.24 3.06 4.77 -1.25 -4.07 117.00 118.47 2kr4 n LEU 69 Ca -0.01 0.22 -0.00 0.00 -0.03 0.00 0.00 56.01 56.20 2kr4 n LEU 69 Cb 0.26 -0.99 0.22 0.00 -2.33 0.00 0.00 43.42 40.57 2kr4 n LEU 69 CO 0.26 0.66 1.23 0.50 -1.33 0.00 0.00 177.39 178.72 2kr4 h LYS 70 N -0.42 1.04 -0.29 3.23 3.64 -1.25 0.62 116.57 123.14 2kr4 h LYS 70 Ca -0.48 -0.07 -0.09 0.00 -1.27 0.00 0.00 60.65 58.73 2kr4 h LYS 70 Cb 1.74 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 33.31 2kr4 h LYS 70 CO -0.11 0.70 -0.22 1.49 -2.27 0.00 0.00 179.45 179.04 2kr4 h GLU 71 N 1.07 0.55 -0.15 1.90 4.81 -1.29 -0.96 114.58 120.51 2kr4 h GLU 71 Ca 0.29 -0.20 -0.17 0.00 -0.13 0.00 0.00 59.36 59.14 2kr4 h GLU 71 Cb -0.10 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.25 2kr4 h GLU 71 CO -0.06 0.74 -0.57 1.96 -0.73 0.00 0.00 179.01 180.35 2kr4 h GLN 72 N 0.49 0.64 -0.07 1.92 4.20 -1.54 -3.16 115.11 117.60 2kr4 h GLN 72 Ca 0.08 -0.50 -0.00 0.00 0.06 0.00 0.00 58.65 58.29 2kr4 h GLN 72 Cb 0.65 0.09 -0.00 0.00 0.30 0.00 0.00 27.48 28.52 2kr4 h GLN 72 CO 0.05 1.12 0.04 0.82 -0.67 0.00 0.00 178.83 180.19 2kr4 h ILE 73 N 0.31 1.04 -0.20 2.54 2.04 -0.73 -1.99 117.51 120.52 2kr4 h ILE 73 Ca -0.03 -0.10 -0.07 0.00 1.00 0.00 0.00 64.86 65.66 2kr4 h ILE 73 Cb 1.20 0.99 -0.01 0.00 -0.74 0.00 0.00 36.82 38.25 2kr4 h ILE 73 CO 0.12 0.03 -0.17 0.06 0.00 0.00 0.00 178.15 178.20 2kr4 h GLN 74 N 0.07 0.34 -0.35 2.37 -0.00 -1.29 0.23 115.11 116.47 2kr4 h GLN 74 Ca 0.02 -0.09 -0.09 0.00 -0.00 0.00 0.00 58.65 58.49 2kr4 h GLN 74 Cb 0.02 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 27.45 2kr4 h GLN 74 CO -0.00 0.50 -0.15 0.00 -0.00 0.00 0.00 178.83 179.18 2kr4 h ALA 75 N 1.52 0.49 -0.37 0.06 0.00 -1.49 -1.38 119.26 118.09 2kr4 h ALA 75 Ca 0.06 -0.34 -0.05 0.00 0.00 0.00 0.00 54.91 54.58 2kr4 h ALA 75 Cb 0.48 -0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.14 2kr4 h ALA 75 CO 0.03 0.40 0.04 2.35 0.00 0.00 0.00 179.25 182.06 2kr4 h TRP 76 N 0.50 0.67 -0.62 0.00 7.01 -0.93 -1.69 115.95 120.89 2kr4 h TRP 76 Ca 0.08 -0.10 -0.01 0.00 2.11 0.00 0.00 58.89 60.97 2kr4 h TRP 76 Cb 0.68 -0.18 -0.03 0.00 -2.10 0.00 0.00 29.16 27.53 2kr4 h TRP 76 CO 0.06 0.69 0.36 0.52 -2.79 0.00 0.00 178.44 177.28 2kr4 h MET 77 N 0.46 0.86 -0.37 2.65 2.86 -1.00 -0.61 114.93 119.78 2kr4 h MET 77 Ca 0.11 -0.09 0.04 0.00 -2.06 0.00 0.00 59.70 57.70 2kr4 h MET 77 Cb 0.40 -0.17 -0.04 0.00 0.06 0.00 0.00 31.60 31.84 2kr4 h MET 77 CO 0.01 0.64 0.12 -0.09 1.06 0.00 0.00 176.91 178.65 2kr4 h ARG 78 N 0.85 0.26 -0.47 1.72 1.12 -1.12 -0.63 114.38 116.11 2kr4 h ARG 78 Ca 0.22 -0.02 -0.04 0.00 -1.11 0.00 0.00 59.98 59.04 2kr4 h ARG 78 Cb 0.02 -0.06 -0.02 0.00 -0.01 0.00 0.00 29.97 29.90 2kr4 h ARG 78 CO -0.04 0.17 0.15 1.49 -3.11 0.00 0.00 179.97 178.63 2kr4 h GLU 79 N 0.27 0.74 -0.84 0.20 4.81 -1.03 0.34 114.58 119.07 2kr4 h GLU 79 Ca 0.17 -0.16 0.03 0.00 -0.13 0.00 0.00 59.36 59.27 2kr4 h GLU 79 Cb 0.15 -0.11 -0.05 0.00 0.63 0.00 0.00 28.75 29.38 2kr4 h GLU 79 CO -0.18 0.70 0.55 0.87 -0.73 0.00 0.00 179.01 180.22 2kr4 h LYS 80 N 0.63 1.01 0.19 1.92 1.79 -0.85 -1.39 116.57 119.88 2kr4 h LYS 80 Ca 0.15 -0.06 -0.32 0.00 -2.18 0.00 0.00 60.65 58.24 2kr4 h LYS 80 Cb 0.27 -0.23 0.03 0.00 -1.58 0.00 0.00 32.23 30.72 2kr4 h LYS 80 CO -0.00 0.67 -1.36 1.96 -1.08 0.00 0.00 179.45 179.63 2kr4 h GLN 81 N 1.05 0.56 0.00 3.15 4.20 -0.87 -3.29 115.11 119.91 2kr4 h GLN 81 Ca 0.33 -0.86 -0.08 0.00 0.06 0.00 0.00 58.65 58.10 2kr4 h GLN 81 Cb 0.02 0.30 -0.01 0.00 0.30 0.00 0.00 27.48 28.09 2kr4 h GLN 81 CO -0.10 1.40 -0.40 0.66 -0.67 0.00 0.00 178.83 179.72 2kr4 h SER 82 N 0.20 0.00 0.78 1.46 4.64 -0.80 -3.06 113.55 116.77 2kr4 h SER 82 Ca -0.22 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.10 2kr4 h SER 82 Cb 2.05 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 64.14 2kr4 h SER 82 CO 0.26 0.40 0.00 -1.20 -0.87 0.00 0.00 176.83 175.42 2kr4 n SER 83 N -3.37 0.00 -4.77 4.97 7.64 -0.54 -4.92 113.62 112.63 2kr4 n SER 83 Ca 0.01 0.17 -0.38 0.00 1.01 0.00 0.00 58.87 59.67 2kr4 n SER 83 Cb 0.59 -0.39 -0.01 0.00 -1.01 0.00 0.00 64.21 63.39 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 -2.78 6.39 0.00 6.43 2.15 -1.16 -5.09 116.67 122.61 2kr4 s ASP 84 Ca 0.21 2.42 0.00 0.00 0.43 0.00 0.00 52.55 55.62 2kr4 s ASP 84 Cb 0.20 -2.62 0.00 0.00 -0.30 0.00 0.00 42.92 40.20 2kr4 s ASP 84 CO 0.49 -0.78 0.00 1.57 -0.17 0.00 0.00 175.17 176.29