#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 -0.67 0.00 -1.23 0.00 -1.26 -4.21 105.19 97.82 2kr4 n GLY 2 Ca 0.00 -0.28 0.08 0.00 0.00 0.00 0.00 46.02 45.82 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 -0.61 0.00 -4.00 1.61 7.64 -1.26 -4.80 113.62 112.21 2kr4 n SER 3 Ca 0.22 0.36 -0.08 0.00 1.01 0.00 0.00 58.87 60.38 2kr4 n SER 3 Cb 0.19 -0.43 -0.09 0.00 -1.01 0.00 0.00 64.21 62.87 2kr4 n SER 3 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2kr4 s ALA 4 N -2.87 0.24 0.64 -0.43 0.00 -1.26 -5.18 121.76 112.90 2kr4 s ALA 4 Ca 0.10 -1.00 -0.08 0.00 0.00 0.00 0.00 51.96 50.98 2kr4 s ALA 4 Cb 0.11 0.49 0.01 0.00 0.00 0.00 0.00 23.12 23.73 2kr4 s ALA 4 CO 0.28 -0.47 0.98 -1.21 0.00 0.00 0.00 175.76 175.35 2kr4 s GLU 5 N -3.92 2.85 0.28 0.00 2.02 -1.26 -5.01 118.70 113.65 2kr4 s GLU 5 Ca 0.10 0.16 0.02 0.00 0.02 0.00 0.00 54.97 55.26 2kr4 s GLU 5 Cb 0.06 -2.17 0.41 0.00 0.10 0.00 0.00 34.13 32.54 2kr4 s GLU 5 CO -0.08 -0.86 1.74 0.82 0.02 0.00 0.00 175.26 176.90 2kr4 h ILE 6 N -0.39 1.25 0.00 -1.63 2.04 -1.99 -3.47 117.51 113.33 2kr4 h ILE 6 Ca -0.45 -1.17 0.00 0.00 1.00 0.00 0.00 64.86 64.23 2kr4 h ILE 6 Cb 1.26 1.23 0.00 0.00 -0.74 0.00 0.00 36.82 38.57 2kr4 h ILE 6 CO 0.62 0.38 0.00 -0.67 0.00 0.00 0.00 178.15 178.48 2kr4 n ASP 7 N -4.15 0.00 -2.28 1.72 2.03 -1.26 -4.58 116.55 108.03 2kr4 n ASP 7 Ca 0.00 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.16 2kr4 n ASP 7 Cb 0.37 -0.38 -0.02 0.00 -0.72 0.00 0.00 41.12 40.38 2kr4 n ASP 7 CO 0.00 0.00 0.00 -1.22 -1.92 0.00 0.00 177.20 174.06 2kr4 n TYR 8 N -2.00 -1.14 0.28 -0.67 4.01 -1.26 -4.82 117.16 111.55 2kr4 n TYR 8 Ca 0.00 0.00 0.18 0.00 -0.16 0.00 0.00 57.90 57.92 2kr4 n TYR 8 Cb 0.00 -3.07 0.95 0.00 -0.31 0.00 0.00 39.34 36.91 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 0.00 0.00 0.96 7.72 0.02 -1.95 -2.08 113.55 118.22 2kr4 h SER 9 Ca -0.35 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.60 2kr4 h SER 9 Cb 1.22 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.76 2kr4 h SER 9 CO 0.42 0.00 0.00 -0.67 -1.14 0.00 0.00 176.83 175.44 2kr4 n ASP 10 N -3.54 0.00 -4.76 3.07 2.03 -1.26 -4.92 116.55 107.17 2kr4 n ASP 10 Ca -0.01 0.44 -0.37 0.00 0.52 0.00 0.00 54.79 55.37 2kr4 n ASP 10 Cb 0.20 -0.48 0.01 0.00 -0.72 0.00 0.00 41.12 40.13 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 -2.96 2.80 0.69 -1.67 0.00 -0.78 -5.02 121.76 114.81 2kr4 s ALA 11 Ca 0.15 0.99 -0.13 0.00 0.00 0.00 0.00 51.96 52.97 2kr4 s ALA 11 Cb 0.19 -3.42 0.01 0.00 0.00 0.00 0.00 23.12 19.90 2kr4 s ALA 11 CO 0.52 -0.90 1.09 -1.25 0.00 0.00 0.00 175.76 175.22 2kr4 s PRO 12 N -2.98 2.74 0.59 0.00 0.04 -1.26 -4.90 135.00 129.23 2kr4 s PRO 12 Ca 0.70 1.23 0.39 0.00 0.04 0.00 0.00 61.00 63.35 2kr4 s PRO 12 Cb -0.30 -1.95 1.92 0.00 0.04 0.00 0.00 34.50 34.21 2kr4 s PRO 12 CO 0.35 -1.28 2.16 0.38 0.04 0.00 0.00 177.00 178.65 2kr4 h ASP 13 N -0.37 0.00 1.56 6.66 2.03 -1.95 -1.62 116.42 122.73 2kr4 h ASP 13 Ca -0.45 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.85 2kr4 h ASP 13 Cb 1.23 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.73 2kr4 h ASP 13 CO 0.54 0.00 0.00 1.05 -1.03 0.00 0.00 179.24 179.80 2kr4 h GLU 14 N 0.00 0.00 0.00 4.15 4.11 -2.03 -3.24 114.58 117.56 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 0.20 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.45 2kr4 h GLU 14 CO 0.00 0.00 -1.54 1.19 0.07 0.00 0.00 179.01 178.73 2kr4 n PHE 15 N -2.69 0.09 -3.60 2.06 3.72 -0.63 -4.96 117.46 111.44 2kr4 n PHE 15 Ca 0.04 0.03 -0.36 0.00 -0.05 0.00 0.00 57.45 57.10 2kr4 n PHE 15 Cb 0.44 -0.38 -0.07 0.00 -0.94 0.00 0.00 39.48 38.52 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 -3.33 4.16 0.18 -1.08 0.52 -1.09 -2.09 118.95 116.22 2kr4 s ARG 16 Ca -0.02 0.03 -0.25 0.00 -0.52 0.00 0.00 55.73 54.97 2kr4 s ARG 16 Cb 0.14 -3.39 -0.08 0.00 0.52 0.00 0.00 34.95 32.14 2kr4 s ARG 16 CO 0.88 0.32 0.79 0.34 0.02 0.00 0.00 175.30 177.65 2kr4 s ASP 17 N 0.24 7.39 0.26 0.23 -1.08 -0.88 -4.91 116.67 117.91 2kr4 s ASP 17 Ca 0.15 1.66 -0.04 0.00 -0.52 0.00 0.00 52.55 53.80 2kr4 s ASP 17 Cb -0.13 -2.50 0.30 0.00 -1.46 0.00 0.00 42.92 39.13 2kr4 s ASP 17 CO 0.03 0.19 1.86 -0.65 0.52 0.00 0.00 175.17 177.12 2kr4 h PRO 18 N 4.24 1.10 0.08 4.34 0.11 -1.94 -1.49 132.00 138.44 2kr4 h PRO 18 Ca -0.47 -0.15 -0.32 0.00 0.11 0.00 0.00 66.00 65.17 2kr4 h PRO 18 Cb 1.20 -0.20 -0.02 0.00 0.11 0.00 0.00 31.00 32.09 2kr4 h PRO 18 CO 0.66 0.84 -1.71 1.25 -0.21 0.00 0.00 178.00 178.83 2kr4 h LEU 19 N 1.10 0.28 -1.16 2.35 5.85 -1.97 -3.35 115.31 118.41 2kr4 h LEU 19 Ca 0.27 -0.50 -0.08 0.00 0.84 0.00 0.00 57.88 58.41 2kr4 h LEU 19 Cb 0.09 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.02 2kr4 h LEU 19 CO -0.04 1.43 -0.28 -0.03 -0.34 0.00 0.00 178.44 179.19 2kr4 h MET 20 N 0.05 0.23 -3.54 1.25 4.05 -1.96 -3.47 114.93 111.54 2kr4 h MET 20 Ca -0.30 -0.08 -0.40 0.00 -0.28 0.00 0.00 59.70 58.63 2kr4 h MET 20 Cb 2.02 -0.02 0.02 0.00 -0.80 0.00 0.00 31.60 32.82 2kr4 h MET 20 CO 0.12 0.50 -0.55 -3.47 0.23 0.00 0.00 176.91 173.73 2kr4 n ASP 21 N -4.14 -5.90 -3.54 1.39 2.03 -0.57 -4.95 116.55 100.88 2kr4 n ASP 21 Ca -0.01 -0.13 -0.03 0.00 0.52 0.00 0.00 54.79 55.14 2kr4 n ASP 21 Cb 0.38 -4.83 0.00 0.00 -0.72 0.00 0.00 41.12 35.96 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 -3.08 0.00 0.06 5.18 -1.32 -1.26 -5.00 115.64 110.23 2kr4 s THR 22 Ca 0.13 -0.57 -0.30 0.00 -1.21 0.00 0.00 61.69 59.74 2kr4 s THR 22 Cb -0.06 -2.49 -0.09 0.00 -1.51 0.00 0.00 72.50 68.35 2kr4 s THR 22 CO 0.16 0.00 1.93 -0.22 -2.21 0.00 0.00 174.62 174.28 2kr4 s LEU 23 N -3.21 4.42 0.20 9.08 0.20 -1.26 -2.08 118.68 126.04 2kr4 s LEU 23 Ca 0.18 2.70 -0.05 0.00 0.69 0.00 0.00 54.13 57.64 2kr4 s LEU 23 Cb -0.01 -3.54 0.14 0.00 -0.43 0.00 0.00 46.19 42.35 2kr4 s LEU 23 CO 0.03 -1.04 1.60 0.00 -0.29 0.00 0.00 176.35 176.65 2kr4 h MET 24 N 10.02 0.81 0.00 1.98 -0.00 -1.78 -3.47 114.93 122.49 2kr4 h MET 24 Ca -0.49 -0.34 0.00 0.00 -0.00 0.00 0.00 59.70 58.87 2kr4 h MET 24 Cb 1.23 -0.03 0.00 0.00 -0.00 0.00 0.00 31.60 32.80 2kr4 h MET 24 CO 0.94 0.97 0.00 2.41 -0.00 0.00 0.00 176.91 181.23 2kr4 n THR 25 N -4.10 0.00 -3.88 -0.10 -1.04 -1.26 -4.72 114.28 99.18 2kr4 n THR 25 Ca -0.00 0.00 -0.29 0.00 -2.04 0.00 0.00 64.05 61.72 2kr4 n THR 25 Cb 0.45 0.00 -0.13 0.00 -1.82 0.00 0.00 70.33 68.84 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 4.46 0.18 8.00 1.01 -1.26 -4.89 116.67 124.17 2kr4 s ASP 26 Ca 0.00 -3.53 -0.30 0.00 0.71 0.00 0.00 52.55 49.44 2kr4 s ASP 26 Cb 0.00 -1.55 -0.08 0.00 1.01 0.00 0.00 42.92 42.31 2kr4 s ASP 26 CO 0.00 -0.14 1.12 -2.16 0.21 0.00 0.00 175.17 174.21 2kr4 s PRO 27 N -0.97 4.57 -0.10 8.23 0.04 -1.26 -1.76 135.00 143.75 2kr4 s PRO 27 Ca 0.23 1.76 0.02 0.00 0.04 0.00 0.00 61.00 63.04 2kr4 s PRO 27 Cb -0.11 -3.26 0.02 0.00 0.04 0.00 0.00 34.50 31.18 2kr4 s PRO 27 CO -0.11 0.04 -0.13 0.08 0.04 0.00 0.00 177.00 176.92 2kr4 s VAL 28 N -0.24 1.31 -0.01 -0.36 1.01 0.21 -1.48 120.40 120.85 2kr4 s VAL 28 Ca 0.50 -0.54 -0.19 0.00 0.00 0.00 0.00 61.98 61.76 2kr4 s VAL 28 Cb -0.30 -1.22 -0.06 0.00 0.00 0.00 0.00 36.38 34.80 2kr4 s VAL 28 CO 0.36 0.40 0.53 -0.60 0.00 0.00 0.00 175.10 175.79 2kr4 s ARG 29 N 1.01 4.21 0.38 2.72 3.52 -0.08 -1.35 118.95 129.36 2kr4 s ARG 29 Ca -0.07 0.61 0.03 0.00 -0.13 0.00 0.00 55.73 56.17 2kr4 s ARG 29 Cb -0.15 -3.31 -0.01 0.00 -1.56 0.00 0.00 34.95 29.92 2kr4 s ARG 29 CO -0.01 0.47 0.56 -0.51 -0.81 0.00 0.00 175.30 174.99 2kr4 s LEU 30 N -0.46 3.88 0.54 -0.88 1.02 0.06 -2.53 118.68 120.30 2kr4 s LEU 30 Ca 0.28 0.14 0.30 0.00 0.02 0.00 0.00 54.13 54.86 2kr4 s LEU 30 Cb -0.18 -3.02 1.51 0.00 0.02 0.00 0.00 46.19 44.52 2kr4 s LEU 30 CO 0.16 -0.49 2.07 1.55 0.02 0.00 0.00 176.35 179.66 2kr4 h PRO 31 N 0.69 0.00 0.00 1.29 0.13 -1.87 -1.67 132.00 130.57 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 0.10 0.00 0.43 -0.23 0.00 0.00 178.00 178.87 2kr4 n SER 32 N -3.48 0.00 0.00 1.44 7.64 -1.26 -4.89 113.62 113.07 2kr4 n SER 32 Ca -0.01 0.30 0.00 0.00 1.01 0.00 0.00 58.87 60.17 2kr4 n SER 32 Cb 0.24 -0.41 0.00 0.00 -1.01 0.00 0.00 64.21 63.04 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 0.17 1.11 3.77 0.23 0.00 -0.63 -5.07 105.19 104.78 2kr4 n GLY 33 Ca 0.06 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.73 3.01 -0.08 2.61 2.01 -1.26 -4.81 115.64 114.39 2kr4 s THR 34 Ca 0.00 0.72 0.04 0.00 0.31 0.00 0.00 61.69 62.76 2kr4 s THR 34 Cb 0.00 -3.34 0.00 0.00 0.01 0.00 0.00 72.50 69.17 2kr4 s THR 34 CO 0.00 -0.05 -0.21 -0.69 -0.69 0.00 0.00 174.62 172.98 2kr4 s VAL 35 N -1.58 1.81 0.29 3.82 1.01 -1.26 -0.76 120.40 123.72 2kr4 s VAL 35 Ca 0.67 -0.89 0.08 0.00 0.00 0.00 0.00 61.98 61.85 2kr4 s VAL 35 Cb -0.29 -1.57 -0.06 0.00 0.00 0.00 0.00 36.38 34.46 2kr4 s VAL 35 CO 0.34 0.51 -0.10 -0.04 0.00 0.00 0.00 175.10 175.80 2kr4 s MET 36 N 0.34 1.62 0.25 2.72 -1.94 -0.46 -4.94 119.30 116.89 2kr4 s MET 36 Ca -0.15 -1.80 -0.30 0.00 -1.71 0.00 0.00 55.69 51.72 2kr4 s MET 36 Cb -0.17 -1.41 -0.11 0.00 2.01 0.00 0.00 34.83 35.16 2kr4 s MET 36 CO 0.07 0.14 1.55 0.34 -0.01 0.00 0.00 175.02 177.10 2kr4 s ASP 37 N -3.48 6.50 0.17 3.03 2.15 -1.26 -0.62 116.67 123.16 2kr4 s ASP 37 Ca 0.29 2.79 -0.23 0.00 0.43 0.00 0.00 52.55 55.84 2kr4 s ASP 37 Cb 0.01 -2.62 0.07 0.00 -0.30 0.00 0.00 42.92 40.08 2kr4 s ASP 37 CO 0.13 -0.83 1.59 -0.09 -0.17 0.00 0.00 175.17 175.80 2kr4 h ARG 38 N 5.40 -0.23 -0.18 4.34 2.43 -1.66 -1.53 114.38 122.96 2kr4 h ARG 38 Ca -0.46 0.02 -0.10 0.00 -0.81 0.00 0.00 59.98 58.63 2kr4 h ARG 38 Cb 1.21 0.05 -0.01 0.00 -0.42 0.00 0.00 29.97 30.80 2kr4 h ARG 38 CO 0.82 -0.15 -0.35 0.77 -1.51 0.00 0.00 179.97 179.56 2kr4 h SER 39 N -0.23 0.38 -0.09 -3.80 0.02 -1.93 -2.07 113.55 105.82 2kr4 h SER 39 Ca 0.19 -0.15 -0.13 0.00 -0.84 0.00 0.00 61.79 60.86 2kr4 h SER 39 Cb 0.55 -0.10 0.01 0.00 0.14 0.00 0.00 62.40 62.99 2kr4 h SER 39 CO -0.59 0.70 -0.45 0.40 -1.14 0.00 0.00 176.83 175.75 2kr4 h ILE 40 N 0.31 1.38 -0.62 3.27 2.04 -1.93 -1.87 117.51 120.10 2kr4 h ILE 40 Ca 0.04 -1.80 -0.06 0.00 1.00 0.00 0.00 64.86 64.03 2kr4 h ILE 40 Cb 0.76 2.24 -0.03 0.00 -0.74 0.00 0.00 36.82 39.06 2kr4 h ILE 40 CO 0.06 0.54 0.14 -0.29 0.00 0.00 0.00 178.15 178.59 2kr4 h ILE 41 N 0.03 1.26 -0.15 -0.67 6.09 -1.16 0.12 117.51 123.03 2kr4 h ILE 41 Ca -0.03 -0.95 -0.13 0.00 -1.37 0.00 0.00 64.86 62.38 2kr4 h ILE 41 Cb 1.10 0.68 -0.01 0.00 0.47 0.00 0.00 36.82 39.06 2kr4 h ILE 41 CO 0.09 0.36 -0.46 0.17 -3.07 0.00 0.00 178.15 175.24 2kr4 h LEU 42 N 0.92 0.40 -0.72 2.19 8.10 -1.48 -1.90 115.31 122.82 2kr4 h LEU 42 Ca 0.19 -0.19 -0.13 0.00 0.11 0.00 0.00 57.88 57.86 2kr4 h LEU 42 Cb 0.38 -0.11 -0.01 0.00 -0.44 0.00 0.00 40.66 40.47 2kr4 h LEU 42 CO 0.01 0.81 -0.52 -0.09 -4.11 0.00 0.00 178.44 174.54 2kr4 h ARG 43 N 0.31 0.32 -0.18 0.17 9.65 -0.98 -2.45 114.38 121.21 2kr4 h ARG 43 Ca 0.02 -0.19 -0.19 0.00 -1.10 0.00 0.00 59.98 58.52 2kr4 h ARG 43 Cb 0.93 0.02 0.00 0.00 -1.39 0.00 0.00 29.97 29.52 2kr4 h ARG 43 CO 0.08 0.76 -0.65 1.25 2.80 0.00 0.00 179.97 184.21 2kr4 h HIS 44 N 0.25 0.89 -0.78 2.20 2.76 -0.90 -3.12 115.15 116.45 2kr4 h HIS 44 Ca 0.01 -0.35 0.08 0.00 -2.20 0.00 0.00 60.37 57.91 2kr4 h HIS 44 Cb 1.00 -0.15 -0.05 0.00 1.55 0.00 0.00 27.41 29.75 2kr4 h HIS 44 CO 0.02 1.15 0.51 -0.07 -1.30 0.00 0.00 177.93 178.24 2kr4 h LEU 45 N 0.50 0.67 -1.67 0.26 3.38 -1.23 -0.34 115.31 116.88 2kr4 h LEU 45 Ca -0.02 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 2kr4 h LEU 45 Cb 1.24 -0.13 -0.00 0.00 0.09 0.00 0.00 40.66 41.86 2kr4 h LEU 45 CO 0.13 0.41 -0.10 -0.07 0.09 0.00 0.00 178.44 178.90 2kr4 h LEU 46 N 0.75 0.00 0.10 1.67 3.38 -1.38 -3.21 115.31 116.62 2kr4 h LEU 46 Ca 0.35 0.00 -0.28 0.00 0.09 0.00 0.00 57.88 58.04 2kr4 h LEU 46 Cb 0.38 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.12 2kr4 h LEU 46 CO -0.13 0.10 -1.47 -1.13 0.09 0.00 0.00 178.44 175.89 2kr4 h ASN 47 N 0.00 0.32 -4.68 -0.43 -0.73 -1.13 -3.50 115.58 105.43 2kr4 h ASN 47 Ca -0.00 -0.82 0.03 0.00 1.87 0.00 0.00 56.30 57.38 2kr4 h ASN 47 Cb 0.47 -0.10 -0.17 0.00 0.27 0.00 0.00 38.32 38.78 2kr4 h ASN 47 CO 0.01 1.63 0.37 -0.44 -0.37 0.00 0.00 177.43 178.64 2kr4 s SER 48 N -6.99 -0.48 -1.39 1.15 0.01 -0.28 -5.07 113.70 100.64 2kr4 s SER 48 Ca -0.22 0.28 -0.09 0.00 1.31 0.00 0.00 55.95 57.23 2kr4 s SER 48 Cb 0.05 0.45 -0.10 0.00 0.21 0.00 0.00 66.02 66.63 2kr4 s SER 48 CO 0.74 -0.62 2.89 -0.81 0.41 0.00 0.00 173.24 175.85 2kr4 n PRO 49 N 0.26 3.33 -3.97 12.44 -0.04 -1.26 -3.73 135.00 142.04 2kr4 n PRO 49 Ca -0.13 -1.99 -0.08 0.00 -0.04 0.00 0.00 63.50 61.25 2kr4 n PRO 49 Cb 0.60 -2.68 -0.09 0.00 -0.04 0.00 0.00 33.50 31.29 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 2.25 0.16 0.22 0.52 -4.23 -1.23 -1.24 115.64 112.09 2kr4 s THR 50 Ca 0.65 -1.33 -0.30 0.00 -1.18 0.00 0.00 61.69 59.53 2kr4 s THR 50 Cb 0.18 -1.15 -0.10 0.00 1.34 0.00 0.00 72.50 72.78 2kr4 s THR 50 CO -0.05 -0.73 1.40 -0.62 -0.54 0.00 0.00 174.62 174.07 2kr4 s ASP 51 N -2.49 6.74 0.55 3.99 -1.08 -0.17 -4.56 116.67 119.66 2kr4 s ASP 51 Ca 0.00 2.56 0.33 0.00 -0.52 0.00 0.00 52.55 54.92 2kr4 s ASP 51 Cb 0.02 -2.62 1.52 0.00 -1.46 0.00 0.00 42.92 40.39 2kr4 s ASP 51 CO -0.07 -0.64 2.06 1.55 0.52 0.00 0.00 175.17 178.58 2kr4 h PRO 52 N 5.27 0.00 0.00 4.34 0.13 -1.94 -2.40 132.00 137.41 2kr4 h PRO 52 Ca -0.45 0.00 -0.03 0.00 -0.87 0.00 0.00 66.00 64.64 2kr4 h PRO 52 Cb 1.22 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 2kr4 h PRO 52 CO 0.78 0.06 -1.13 1.19 -0.23 0.00 0.00 178.00 178.68 2kr4 n PHE 53 N -3.27 0.00 -0.06 1.56 3.72 -1.26 -4.82 117.46 113.33 2kr4 n PHE 53 Ca -0.01 0.00 -0.06 0.00 -0.05 0.00 0.00 57.45 57.34 2kr4 n PHE 53 Cb 0.26 -0.09 -0.15 0.00 -0.94 0.00 0.00 39.48 38.57 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 -2.37 0.24 -0.83 4.37 2.85 -1.25 -5.01 115.26 113.27 2kr4 n ASN 54 Ca -0.04 0.11 -0.11 0.00 -0.11 0.00 0.00 54.58 54.44 2kr4 n ASN 54 Cb 0.55 0.87 -0.05 0.00 1.24 0.00 0.00 39.78 42.40 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 -2.74 -1.13 -0.79 1.20 3.00 -0.90 -4.98 116.66 110.31 2kr4 n ARG 55 Ca -0.24 0.84 -0.32 0.00 -0.01 0.00 0.00 57.85 58.13 2kr4 n ARG 55 Cb 1.02 -4.95 0.15 0.00 0.00 0.00 0.00 32.46 28.69 2kr4 n ARG 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 2kr4 n GLN 56 N -1.93 -0.29 -2.04 5.56 10.64 -1.26 -4.67 117.38 123.39 2kr4 n GLN 56 Ca -0.11 -0.02 -0.40 0.00 -1.83 0.00 0.00 57.00 54.65 2kr4 n GLN 56 Cb 0.45 -2.34 -0.01 0.00 -0.86 0.00 0.00 30.24 27.49 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 -4.39 4.05 -0.18 2.61 -1.94 -1.26 -0.99 119.30 117.19 2kr4 s MET 57 Ca 0.68 2.21 -0.12 0.00 -1.71 0.00 0.00 55.69 56.74 2kr4 s MET 57 Cb -0.24 -2.83 0.06 0.00 2.01 0.00 0.00 34.83 33.82 2kr4 s MET 57 CO 0.57 -0.44 0.44 -1.17 -0.01 0.00 0.00 175.02 174.41 2kr4 s LEU 58 N -2.28 -0.03 0.11 -0.03 1.98 -0.37 -4.72 118.68 113.35 2kr4 s LEU 58 Ca 0.55 0.94 0.06 0.00 -2.89 0.00 0.00 54.13 52.78 2kr4 s LEU 58 Cb -0.39 1.48 -0.04 0.00 0.66 0.00 0.00 46.19 47.90 2kr4 s LEU 58 CO 0.51 -0.18 -0.14 -0.89 -1.89 0.00 0.00 176.35 173.76 2kr4 s THR 59 N 1.04 1.29 0.39 3.68 2.01 -1.26 -3.51 115.64 119.27 2kr4 s THR 59 Ca -0.06 -1.66 0.15 0.00 0.31 0.00 0.00 61.69 60.42 2kr4 s THR 59 Cb -0.06 -1.47 0.36 0.00 0.01 0.00 0.00 72.50 71.34 2kr4 s THR 59 CO -0.09 -0.40 1.84 -0.33 -0.69 0.00 0.00 174.62 174.95 2kr4 h GLU 60 N 3.62 0.49 0.00 4.92 5.08 -2.00 -1.30 114.58 125.39 2kr4 h GLU 60 Ca -0.40 -0.03 0.00 0.00 -1.00 0.00 0.00 59.36 57.93 2kr4 h GLU 60 Cb 1.19 -0.11 0.00 0.00 0.50 0.00 0.00 28.75 30.33 2kr4 h GLU 60 CO 0.49 0.32 0.00 0.77 -1.00 0.00 0.00 179.01 179.60 2kr4 h SER 61 N 0.50 0.00 0.70 1.42 0.02 -2.04 -2.57 113.55 111.58 2kr4 h SER 61 Ca 0.49 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 61.44 2kr4 h SER 61 Cb 1.08 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.62 2kr4 h SER 61 CO -0.22 0.00 -0.73 0.23 -1.14 0.00 0.00 176.83 174.97 2kr4 n MET 62 N -2.42 0.26 -3.24 3.45 2.81 -0.49 -4.97 117.12 112.52 2kr4 n MET 62 Ca -0.00 0.05 -0.30 0.00 -1.81 0.00 0.00 57.70 55.64 2kr4 n MET 62 Cb 0.13 -1.64 -0.04 0.00 -0.71 0.00 0.00 33.22 30.96 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 -4.01 4.04 -0.24 4.03 1.43 -0.97 -4.04 118.68 118.92 2kr4 s LEU 63 Ca 0.06 0.88 -0.08 0.00 -1.03 0.00 0.00 54.13 53.97 2kr4 s LEU 63 Cb 0.14 -3.70 0.11 0.00 0.03 0.00 0.00 46.19 42.77 2kr4 s LEU 63 CO 0.74 -0.21 0.51 -0.70 0.23 0.00 0.00 176.35 176.92 2kr4 s GLU 64 N -3.39 0.42 0.09 1.70 2.56 -1.05 -4.99 118.70 114.03 2kr4 s GLU 64 Ca 0.47 1.18 -0.33 0.00 0.00 0.00 0.00 54.97 56.30 2kr4 s GLU 64 Cb -0.11 0.53 -0.12 0.00 2.00 0.00 0.00 34.13 36.43 2kr4 s GLU 64 CO 0.27 -0.24 1.78 -2.30 -0.56 0.00 0.00 175.26 174.21 2kr4 n PRO 65 N 5.41 2.49 -3.46 4.30 -0.02 -1.26 -0.91 135.00 141.55 2kr4 n PRO 65 Ca -0.10 0.90 -0.41 0.00 -2.02 0.00 0.00 63.50 61.88 2kr4 n PRO 65 Cb 0.49 -2.75 -0.10 0.00 -0.02 0.00 0.00 33.50 31.12 2kr4 n PRO 65 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2kr4 s VAL 66 N 2.52 5.23 0.12 -1.45 0.11 -0.55 -4.89 120.40 121.48 2kr4 s VAL 66 Ca 0.83 -0.12 0.02 0.00 -2.93 0.00 0.00 61.98 59.79 2kr4 s VAL 66 Cb -0.58 -3.78 -0.22 0.00 -1.53 0.00 0.00 36.38 30.27 2kr4 s VAL 66 CO 0.41 -0.07 1.26 1.55 -3.33 0.00 0.00 175.10 174.91 2kr4 h PRO 67 N 8.49 0.14 0.00 1.54 0.13 -1.93 -2.99 132.00 137.38 2kr4 h PRO 67 Ca -0.30 -0.21 -0.00 0.00 -0.87 0.00 0.00 66.00 64.61 2kr4 h PRO 67 Cb 1.15 0.07 -0.00 0.00 0.13 0.00 0.00 31.00 32.35 2kr4 h PRO 67 CO 0.67 1.06 -0.02 1.05 -0.23 0.00 0.00 178.00 180.53 2kr4 h GLU 68 N 0.05 0.00 0.07 0.86 4.11 -2.00 -0.04 114.58 117.62 2kr4 h GLU 68 Ca -0.06 0.00 -0.26 0.00 0.07 0.00 0.00 59.36 59.11 2kr4 h GLU 68 Cb 1.77 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.00 2kr4 h GLU 68 CO 0.16 0.02 -1.38 -0.07 0.07 0.00 0.00 179.01 177.81 2kr4 h LEU 69 N 0.00 0.22 -1.22 3.06 3.38 -1.99 -3.36 115.31 115.40 2kr4 h LEU 69 Ca -0.00 -0.75 0.01 0.00 0.09 0.00 0.00 57.88 57.23 2kr4 h LEU 69 Cb 0.26 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 40.90 2kr4 h LEU 69 CO 0.00 1.58 0.53 0.50 0.09 0.00 0.00 178.44 181.14 2kr4 h LYS 70 N -0.53 1.04 -0.17 1.13 3.64 -1.23 0.90 116.57 121.35 2kr4 h LYS 70 Ca -0.32 -0.06 -0.10 0.00 -1.27 0.00 0.00 60.65 58.89 2kr4 h LYS 70 Cb 1.60 -0.23 -0.01 0.00 -0.41 0.00 0.00 32.23 33.17 2kr4 h LYS 70 CO -0.04 0.69 -0.34 1.05 -2.27 0.00 0.00 179.45 178.54 2kr4 h GLU 71 N 1.07 0.34 -0.12 1.90 4.11 -1.25 -1.30 114.58 119.33 2kr4 h GLU 71 Ca 0.30 -0.15 -0.18 0.00 0.07 0.00 0.00 59.36 59.40 2kr4 h GLU 71 Cb -0.10 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.15 2kr4 h GLU 71 CO -0.07 0.65 -0.65 1.96 0.07 0.00 0.00 179.01 180.97 2kr4 h GLN 72 N 0.30 0.64 0.13 1.06 4.20 -1.51 -3.08 115.11 116.85 2kr4 h GLN 72 Ca 0.04 -0.54 0.00 0.00 0.06 0.00 0.00 58.65 58.21 2kr4 h GLN 72 Cb 0.74 0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.63 2kr4 h GLN 72 CO 0.06 1.15 -0.11 0.82 -0.67 0.00 0.00 178.83 180.08 2kr4 h ILE 73 N 0.30 0.75 -0.20 2.54 2.04 -0.71 -1.82 117.51 120.42 2kr4 h ILE 73 Ca -0.05 0.00 -0.06 0.00 1.00 0.00 0.00 64.86 65.75 2kr4 h ILE 73 Cb 1.29 0.75 -0.01 0.00 -0.74 0.00 0.00 36.82 38.11 2kr4 h ILE 73 CO 0.13 0.00 -0.15 0.06 0.00 0.00 0.00 178.15 178.19 2kr4 h GLN 74 N -0.26 0.33 -0.43 2.37 -0.00 -1.36 -0.06 115.11 115.69 2kr4 h GLN 74 Ca 0.00 -0.09 -0.09 0.00 -0.00 0.00 0.00 58.65 58.48 2kr4 h GLN 74 Cb 0.24 -0.04 -0.01 0.00 -0.00 0.00 0.00 27.48 27.67 2kr4 h GLN 74 CO -0.02 0.48 -0.07 0.00 -0.00 0.00 0.00 178.83 179.22 2kr4 h ALA 75 N 1.54 0.59 -0.23 0.06 0.00 -1.42 -1.81 119.26 118.00 2kr4 h ALA 75 Ca 0.06 -0.31 -0.04 0.00 0.00 0.00 0.00 54.91 54.62 2kr4 h ALA 75 Cb 0.46 -0.16 -0.01 0.00 0.00 0.00 0.00 17.79 18.08 2kr4 h ALA 75 CO 0.03 0.45 -0.02 2.35 0.00 0.00 0.00 179.25 182.05 2kr4 h TRP 76 N 0.65 0.47 -0.59 0.00 7.01 -0.94 -3.11 115.95 119.44 2kr4 h TRP 76 Ca 0.11 -0.09 0.02 0.00 2.11 0.00 0.00 58.89 61.04 2kr4 h TRP 76 Cb 0.59 -0.12 -0.03 0.00 -2.10 0.00 0.00 29.16 27.50 2kr4 h TRP 76 CO 0.05 0.62 0.39 0.52 -2.79 0.00 0.00 178.44 177.23 2kr4 h MET 77 N 0.17 0.72 -1.00 2.65 2.86 -1.01 -2.40 114.93 116.92 2kr4 h MET 77 Ca 0.06 -0.04 0.04 0.00 -2.06 0.00 0.00 59.70 57.70 2kr4 h MET 77 Cb 0.46 -0.16 -0.06 0.00 0.06 0.00 0.00 31.60 31.89 2kr4 h MET 77 CO 0.02 0.48 0.65 -0.09 1.06 0.00 0.00 176.91 179.03 2kr4 h ARG 78 N 0.74 1.22 -0.41 1.72 2.43 -1.25 -0.08 114.38 118.75 2kr4 h ARG 78 Ca 0.23 -0.07 -0.08 0.00 -0.81 0.00 0.00 59.98 59.24 2kr4 h ARG 78 Cb -0.00 -0.27 -0.02 0.00 -0.42 0.00 0.00 29.97 29.25 2kr4 h ARG 78 CO -0.06 0.81 -0.09 0.93 -1.51 0.00 0.00 179.97 180.05 2kr4 h GLU 79 N 1.26 0.71 -0.20 0.20 4.39 -1.42 -0.92 114.58 118.60 2kr4 h GLU 79 Ca 0.40 -0.22 -0.15 0.00 0.34 0.00 0.00 59.36 59.73 2kr4 h GLU 79 Cb 0.02 -0.07 0.00 0.00 -0.10 0.00 0.00 28.75 28.60 2kr4 h GLU 79 CO -0.13 0.78 -0.46 0.87 -1.16 0.00 0.00 179.01 178.92 2kr4 h LYS 80 N 0.65 0.67 0.00 2.33 1.79 -1.31 -3.24 116.57 117.46 2kr4 h LYS 80 Ca 0.12 -0.45 -0.07 0.00 -2.18 0.00 0.00 60.65 58.07 2kr4 h LYS 80 Cb 0.53 0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.23 2kr4 h LYS 80 CO 0.03 1.07 -0.31 1.96 -1.08 0.00 0.00 179.45 181.12 2kr4 h GLN 81 N 0.36 0.00 0.00 3.15 1.08 -0.91 -2.80 115.11 115.99 2kr4 h GLN 81 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2kr4 h GLN 81 Cb 1.07 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.50 2kr4 h GLN 81 CO 0.10 0.31 0.00 0.77 -0.95 0.00 0.00 178.83 179.06 2kr4 h SER 82 N 0.00 0.00 1.16 1.46 0.02 -1.19 -1.82 113.55 113.19 2kr4 h SER 82 Ca -0.00 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 2kr4 h SER 82 Cb 0.61 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.15 2kr4 h SER 82 CO 0.04 0.00 -0.17 -1.20 -1.14 0.00 0.00 176.83 174.36 2kr4 n SER 83 N -2.56 0.58 0.04 3.07 7.64 -1.06 -4.01 113.62 117.32 2kr4 n SER 83 Ca -0.01 0.40 -0.06 0.00 1.01 0.00 0.00 58.87 60.22 2kr4 n SER 83 Cb 0.13 -0.45 -0.11 0.00 -1.01 0.00 0.00 64.21 62.77 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 0.00 0.00 6.43 3.58 -1.49 -3.51 116.42 121.44 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 0.67 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.72 2kr4 h ASP 84 CO 0.00 0.90 0.00 1.57 -2.88 0.00 0.00 179.24 178.83