#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr5 s MET 2 N 0.00 2.83 -0.16 0.00 0.00 -1.26 -5.12 119.30 115.60 2kr5 s MET 2 Ca 0.00 -0.72 -0.11 0.00 0.00 0.00 0.00 55.69 54.85 2kr5 s MET 2 Cb 0.00 -2.69 0.05 0.00 0.00 0.00 0.00 34.83 32.19 2kr5 s MET 2 CO 0.00 0.56 0.40 0.00 0.00 0.00 0.00 175.02 175.98 2kr5 s ALA 3 N -1.40 -1.01 0.36 3.16 0.00 -1.26 -5.12 121.76 116.49 2kr5 s ALA 3 Ca 0.29 1.34 0.00 0.00 0.00 0.00 0.00 51.96 53.58 2kr5 s ALA 3 Cb -0.12 -0.80 0.00 0.00 0.00 0.00 0.00 23.12 22.20 2kr5 s ALA 3 CO 0.22 -0.23 0.00 1.17 0.00 0.00 0.00 175.76 176.92 2kr5 n LYS 4 N 3.64 -1.92 0.00 0.00 4.81 -1.26 -5.10 118.16 118.34 2kr5 n LYS 4 Ca -0.19 1.57 0.00 0.00 -0.87 0.00 0.00 58.31 58.82 2kr5 n LYS 4 Cb 0.56 -2.24 0.00 0.00 0.02 0.00 0.00 35.03 33.36 2kr5 n LYS 4 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2kr5 n GLY 5 N -3.36 4.42 0.02 3.14 0.00 -1.26 -5.09 105.19 103.06 2kr5 n GLY 5 Ca -0.05 -0.67 -0.01 0.00 0.00 0.00 0.00 46.02 45.29 2kr5 n GLY 5 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2kr5 h VAL 6 N 0.00 0.00 -1.04 1.61 2.07 -1.88 -3.51 116.25 113.49 2kr5 h VAL 6 Ca 0.00 -0.34 0.00 0.00 0.82 0.00 0.00 66.70 67.18 2kr5 h VAL 6 Cb 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.77 2kr5 h VAL 6 CO 0.00 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.20 2kr5 n GLY 7 N 1.79 -0.89 3.85 2.17 0.00 -1.22 -5.10 105.19 105.79 2kr5 n GLY 7 Ca -0.01 -0.73 -0.25 0.00 0.00 0.00 0.00 46.02 45.03 2kr5 n GLY 7 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kr5 s VAL 8 N 0.00 4.73 0.78 1.61 -7.23 -0.56 -5.00 120.40 114.72 2kr5 s VAL 8 Ca 0.00 -1.07 -0.08 0.00 -1.81 0.00 0.00 61.98 59.02 2kr5 s VAL 8 Cb 0.00 -3.47 0.11 0.00 0.56 0.00 0.00 36.38 33.58 2kr5 s VAL 8 CO 0.00 -0.19 1.09 -0.44 -0.31 0.00 0.00 175.10 175.26 2kr5 s SER 9 N -3.41 4.25 0.33 4.85 0.01 -1.26 -4.66 113.70 113.81 2kr5 s SER 9 Ca 0.32 0.22 0.02 0.00 1.31 0.00 0.00 55.95 57.82 2kr5 s SER 9 Cb -0.10 -0.64 0.57 0.00 0.21 0.00 0.00 66.02 66.06 2kr5 s SER 9 CO 0.25 -1.97 1.94 -1.13 0.41 0.00 0.00 173.24 172.74 2kr5 h ASN 10 N -0.87 0.69 -0.81 2.44 -0.73 -1.99 -0.68 115.58 113.63 2kr5 h ASN 10 Ca -0.43 -0.07 0.02 0.00 1.87 0.00 0.00 56.30 57.70 2kr5 h ASN 10 Cb 1.28 -0.18 -0.05 0.00 0.27 0.00 0.00 38.32 39.65 2kr5 h ASN 10 CO 0.50 0.59 0.52 -0.08 -0.37 0.00 0.00 177.43 178.59 2kr5 h GLU 11 N 0.77 1.01 -0.09 6.67 4.81 -1.99 -0.84 114.58 124.92 2kr5 h GLU 11 Ca 0.19 -0.06 -0.09 0.00 -0.13 0.00 0.00 59.36 59.27 2kr5 h GLU 11 Cb 0.09 -0.23 -0.01 0.00 0.63 0.00 0.00 28.75 29.23 2kr5 h GLU 11 CO -0.03 0.67 -0.35 0.87 -0.73 0.00 0.00 179.01 179.44 2kr5 h LYS 12 N 1.04 0.17 0.00 1.92 1.79 -1.54 -1.30 116.57 118.65 2kr5 h LYS 12 Ca 0.31 -0.07 -0.05 0.00 -2.18 0.00 0.00 60.65 58.66 2kr5 h LYS 12 Cb -0.04 -0.01 -0.01 0.00 -1.58 0.00 0.00 32.23 30.59 2kr5 h LYS 12 CO -0.09 0.50 -0.25 1.25 -1.08 0.00 0.00 179.45 179.78 2kr5 h LEU 13 N 0.15 0.00 0.00 2.94 5.85 -0.16 -1.22 115.31 122.87 2kr5 h LEU 13 Ca 0.02 0.00 -0.21 0.00 0.84 0.00 0.00 57.88 58.52 2kr5 h LEU 13 Cb 0.69 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.69 2kr5 h LEU 13 CO 0.05 0.25 -1.04 -0.78 -0.34 0.00 0.00 178.44 176.58 2kr5 h ASP 14 N 0.00 0.00 1.27 1.25 1.82 -0.13 -3.17 116.42 117.46 2kr5 h ASP 14 Ca -0.00 0.00 -0.15 0.00 -0.39 0.00 0.00 57.03 56.48 2kr5 h ASP 14 Cb 0.60 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.59 2kr5 h ASP 14 CO 0.03 1.00 -0.74 0.00 -1.61 0.00 0.00 179.24 177.92 2kr5 h ALA 15 N 1.00 0.53 -0.00 -0.78 0.00 -0.81 -3.27 119.26 115.94 2kr5 h ALA 15 Ca -0.03 -0.66 -0.03 0.00 0.00 0.00 0.00 54.91 54.18 2kr5 h ALA 15 Cb 1.78 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.47 2kr5 h ALA 15 CO 0.13 0.91 -0.13 -0.24 0.00 0.00 0.00 179.25 179.92 2kr5 h VAL 16 N 0.00 1.58 -0.07 0.00 3.04 -1.32 -3.24 116.25 116.24 2kr5 h VAL 16 Ca -0.01 -1.89 0.01 0.00 -1.01 0.00 0.00 66.70 63.80 2kr5 h VAL 16 Cb 1.56 2.82 -0.00 0.00 -2.01 0.00 0.00 31.29 33.65 2kr5 h VAL 16 CO 0.09 0.51 0.05 0.24 -1.01 0.00 0.00 177.57 177.45 2kr5 h MET 17 N -0.64 0.04 -0.28 4.17 2.07 -1.65 0.53 114.93 119.18 2kr5 h MET 17 Ca -0.02 -0.00 -0.16 0.00 -2.07 0.00 0.00 59.70 57.45 2kr5 h MET 17 Cb 0.90 -0.01 -0.01 0.00 -1.87 0.00 0.00 31.60 30.61 2kr5 h MET 17 CO 0.03 0.03 -0.47 0.07 1.07 0.00 0.00 176.91 177.64 2kr5 h ARG 18 N 0.04 0.73 -0.52 1.72 0.11 -1.66 0.90 114.38 115.71 2kr5 h ARG 18 Ca 0.03 -0.41 -0.05 0.00 0.10 0.00 0.00 59.98 59.65 2kr5 h ARG 18 Cb 0.08 0.03 -0.02 0.00 1.11 0.00 0.00 29.97 31.16 2kr5 h ARG 18 CO -0.00 1.04 0.13 0.28 0.10 0.00 0.00 179.97 181.52 2kr5 h VAL 19 N 0.58 1.24 -0.70 0.08 2.07 -0.98 -0.21 116.25 118.33 2kr5 h VAL 19 Ca 0.03 -0.85 -0.02 0.00 0.82 0.00 0.00 66.70 66.68 2kr5 h VAL 19 Cb 1.03 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 31.56 2kr5 h VAL 19 CO 0.10 0.31 0.35 0.58 0.02 0.00 0.00 177.57 178.93 2kr5 h VAL 20 N 0.73 1.23 0.00 2.57 2.07 -1.07 -2.45 116.25 119.33 2kr5 h VAL 20 Ca 0.17 -0.61 -0.04 0.00 0.82 0.00 0.00 66.70 67.03 2kr5 h VAL 20 Cb 0.33 0.34 -0.01 0.00 -1.52 0.00 0.00 31.29 30.43 2kr5 h VAL 20 CO 0.00 0.26 -0.21 -1.28 0.02 0.00 0.00 177.57 176.36 2kr5 h SER 21 N 0.97 0.00 0.13 0.57 0.87 -0.23 -1.77 113.55 114.09 2kr5 h SER 21 Ca 0.24 0.00 -0.22 0.00 -1.23 0.00 0.00 61.79 60.59 2kr5 h SER 21 Cb 0.09 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 62.07 2kr5 h SER 21 CO -0.03 0.21 -0.93 -0.33 -0.53 0.00 0.00 176.83 175.22 2kr5 h GLU 22 N 0.00 0.40 -0.00 2.24 5.08 -0.75 -1.42 114.58 120.13 2kr5 h GLU 22 Ca -0.00 -0.60 0.00 0.00 -1.00 0.00 0.00 59.36 57.75 2kr5 h GLU 22 Cb 0.78 0.21 0.00 0.00 0.50 0.00 0.00 28.75 30.24 2kr5 h GLU 22 CO 0.03 1.27 -0.26 0.39 -1.00 0.00 0.00 179.01 179.43 2kr5 n GLU 23 N -4.04 0.24 -0.10 2.33 -0.58 -0.95 -3.70 120.64 113.84 2kr5 n GLU 23 Ca -0.14 -0.10 -0.20 0.00 -0.42 0.00 0.00 57.16 56.30 2kr5 n GLU 23 Cb 0.86 -1.50 -0.12 0.00 -0.57 0.00 0.00 31.44 30.11 2kr5 n GLU 23 CO 0.00 0.00 0.00 -1.13 -0.48 0.00 0.00 177.13 175.52 2kr5 n SER 24 N -1.29 2.01 -0.07 1.62 3.41 -0.67 -4.94 113.62 113.69 2kr5 n SER 24 Ca 0.09 -0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.69 2kr5 n SER 24 Cb 0.32 -0.57 0.00 0.00 -0.26 0.00 0.00 64.21 63.71 2kr5 n SER 24 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2kr5 n GLY 25 N 2.08 0.90 3.41 5.00 0.00 -0.61 -5.06 105.19 110.92 2kr5 n GLY 25 Ca -0.43 -0.07 -0.20 0.00 0.00 0.00 0.00 46.02 45.31 2kr5 n GLY 25 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kr5 s ILE 26 N -1.95 1.44 0.21 -0.61 1.01 -0.78 -5.06 121.20 115.46 2kr5 s ILE 26 Ca 0.00 -2.08 -0.24 0.00 0.00 0.00 0.00 60.65 58.33 2kr5 s ILE 26 Cb 0.00 -2.49 -0.08 0.00 0.01 0.00 0.00 42.46 39.90 2kr5 s ILE 26 CO 0.00 -0.25 0.79 0.00 0.00 0.00 0.00 174.94 175.47 2kr5 s ALA 27 N -3.14 3.40 0.41 9.38 0.00 -1.26 -4.65 121.76 125.90 2kr5 s ALA 27 Ca 0.30 0.33 0.08 0.00 0.00 0.00 0.00 51.96 52.67 2kr5 s ALA 27 Cb 0.05 -2.95 0.87 0.00 0.00 0.00 0.00 23.12 21.09 2kr5 s ALA 27 CO 0.12 0.29 2.03 1.25 0.00 0.00 0.00 175.76 179.44 2kr5 h LEU 28 N 3.88 0.37 -0.13 0.00 5.85 -1.93 -0.96 115.31 122.39 2kr5 h LEU 28 Ca -0.47 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.22 2kr5 h LEU 28 Cb 1.20 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 42.14 2kr5 h LEU 28 CO 0.66 0.33 0.00 -0.62 -0.34 0.00 0.00 178.44 178.46 2kr5 n GLU 29 N -4.43 0.10 0.00 1.25 -0.58 -1.26 -2.52 120.64 113.20 2kr5 n GLU 29 Ca 0.01 0.19 0.08 0.00 -0.42 0.00 0.00 57.16 57.02 2kr5 n GLU 29 Cb 0.12 -1.64 -0.01 0.00 -0.57 0.00 0.00 31.44 29.34 2kr5 n GLU 29 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 2kr5 n GLU 30 N -1.82 1.70 -2.74 3.49 -0.58 -0.40 -4.83 120.64 115.47 2kr5 n GLU 30 Ca 0.05 -0.75 -0.42 0.00 -0.42 0.00 0.00 57.16 55.61 2kr5 n GLU 30 Cb 0.30 -1.27 -0.03 0.00 -0.57 0.00 0.00 31.44 29.87 2kr5 n GLU 30 CO 0.00 0.00 0.00 -1.17 -0.48 0.00 0.00 177.13 175.48 2kr5 s LEU 31 N -2.07 4.03 0.41 -4.62 2.96 -1.01 -4.97 118.68 113.42 2kr5 s LEU 31 Ca 0.13 -1.11 0.07 0.00 -0.22 0.00 0.00 54.13 53.00 2kr5 s LEU 31 Cb 0.13 -2.48 -0.06 0.00 0.50 0.00 0.00 46.19 44.28 2kr5 s LEU 31 CO 0.42 -1.49 0.14 0.42 -1.32 0.00 0.00 176.35 174.52 2kr5 s THR 32 N 4.42 2.28 -1.67 3.68 -4.23 -1.26 -5.01 115.64 113.85 2kr5 s THR 32 Ca 0.31 -1.76 0.24 0.00 -1.18 0.00 0.00 61.69 59.31 2kr5 s THR 32 Cb -0.10 -2.99 0.54 0.00 1.34 0.00 0.00 72.50 71.30 2kr5 s THR 32 CO 0.05 -0.01 1.81 -0.90 -0.54 0.00 0.00 174.62 175.02 2kr5 n ASP 33 N -1.18 0.00 0.26 3.99 5.75 -1.26 -2.40 116.55 121.71 2kr5 n ASP 33 Ca -0.02 -0.36 0.15 0.00 -0.01 0.00 0.00 54.79 54.55 2kr5 n ASP 33 Cb 0.65 -0.16 0.53 0.00 -1.03 0.00 0.00 41.12 41.10 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.44 -0.11 0.00 0.00 177.20 177.53 2kr5 h ASP 34 N 0.00 0.00 -4.29 -1.12 5.19 -1.96 -3.41 116.42 110.83 2kr5 h ASP 34 Ca 0.00 0.00 -0.49 0.00 -0.62 0.00 0.00 57.03 55.92 2kr5 h ASP 34 Cb 0.13 0.00 0.04 0.00 0.18 0.00 0.00 39.33 39.68 2kr5 h ASP 34 CO 0.00 0.01 0.40 -0.44 -3.12 0.00 0.00 179.24 176.09 2kr5 s SER 35 N -5.87 6.35 -0.13 6.45 0.01 -1.01 -5.03 113.70 114.47 2kr5 s SER 35 Ca 0.03 1.49 -0.00 0.00 1.31 0.00 0.00 55.95 58.78 2kr5 s SER 35 Cb 0.08 -2.49 0.03 0.00 0.21 0.00 0.00 66.02 63.85 2kr5 s SER 35 CO 0.58 -0.78 -0.10 0.21 0.41 0.00 0.00 173.24 173.57 2kr5 s ASN 36 N -3.70 2.43 0.28 2.44 3.84 -1.26 -3.39 114.94 115.59 2kr5 s ASN 36 Ca 0.57 -0.41 -0.01 0.00 0.21 0.00 0.00 52.86 53.22 2kr5 s ASN 36 Cb -0.11 -0.97 0.45 0.00 -0.55 0.00 0.00 41.25 40.08 2kr5 s ASN 36 CO 0.45 -0.11 1.90 -0.26 -2.79 0.00 0.00 177.10 176.30 2kr5 h PHE 37 N 8.13 1.13 0.00 0.43 0.04 -1.41 0.14 116.94 125.40 2kr5 h PHE 37 Ca -0.32 0.03 -0.05 0.00 2.80 0.00 0.00 57.97 60.43 2kr5 h PHE 37 Cb 1.13 -0.37 -0.01 0.00 2.20 0.00 0.00 35.95 38.90 2kr5 h PHE 37 CO 0.47 0.61 -0.23 0.00 -0.60 0.00 0.00 178.31 178.55 2kr5 h ALA 38 N 1.47 1.31 0.00 2.45 0.00 -1.86 -1.83 119.26 120.79 2kr5 h ALA 38 Ca 0.40 -0.21 -0.09 0.00 0.00 0.00 0.00 54.91 55.01 2kr5 h ALA 38 Cb 0.14 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 17.88 2kr5 h ALA 38 CO -0.15 0.29 -0.43 0.22 0.00 0.00 0.00 179.25 179.18 2kr5 h ASP 39 N 0.00 0.00 0.69 0.00 1.82 -1.30 -1.68 116.42 115.94 2kr5 h ASP 39 Ca -0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 2kr5 h ASP 39 Cb 0.52 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.53 2kr5 h ASP 39 CO 0.03 0.43 -0.15 0.23 -1.61 0.00 0.00 179.24 178.17 2kr5 n MET 40 N -3.99 0.20 -2.13 0.28 2.81 -0.73 -4.92 117.12 108.64 2kr5 n MET 40 Ca -0.02 -0.06 -0.00 0.00 -1.81 0.00 0.00 57.70 55.82 2kr5 n MET 40 Cb 0.46 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.47 2kr5 n MET 40 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2kr5 n GLY 41 N 1.43 0.51 3.59 3.03 0.00 -0.63 -4.98 105.19 108.14 2kr5 n GLY 41 Ca 0.09 -0.83 -0.42 0.00 0.00 0.00 0.00 46.02 44.86 2kr5 n GLY 41 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 2kr5 s ILE 42 N -2.26 3.44 0.76 -0.61 1.01 -0.94 -4.98 121.20 117.61 2kr5 s ILE 42 Ca 0.00 0.42 -0.12 0.00 0.00 0.00 0.00 60.65 60.96 2kr5 s ILE 42 Cb -0.00 -3.64 0.05 0.00 0.01 0.00 0.00 42.46 38.87 2kr5 s ILE 42 CO 0.00 -0.45 1.12 -0.62 0.00 0.00 0.00 174.94 174.99 2kr5 s ASP 43 N 6.54 4.91 0.26 3.58 2.15 -1.26 -4.76 116.67 128.08 2kr5 s ASP 43 Ca 0.79 1.10 -0.02 0.00 0.43 0.00 0.00 52.55 54.85 2kr5 s ASP 43 Cb -0.21 -1.81 0.52 0.00 -0.30 0.00 0.00 42.92 41.12 2kr5 s ASP 43 CO 0.32 -1.68 1.74 -1.28 -0.17 0.00 0.00 175.17 174.10 2kr5 h SER 44 N -0.89 0.41 0.45 -0.34 0.87 -1.93 -0.09 113.55 112.03 2kr5 h SER 44 Ca -0.46 0.10 -0.01 0.00 -1.23 0.00 0.00 61.79 60.19 2kr5 h SER 44 Cb 1.28 0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 63.28 2kr5 h SER 44 CO 0.63 0.15 -0.30 0.25 -0.53 0.00 0.00 176.83 177.03 2kr5 h LEU 45 N 0.53 -0.78 -0.54 2.23 7.12 -1.99 -0.50 115.31 121.39 2kr5 h LEU 45 Ca 0.45 0.05 -0.01 0.00 0.13 0.00 0.00 57.88 58.50 2kr5 h LEU 45 Cb 0.68 0.24 -0.03 0.00 -0.53 0.00 0.00 40.66 41.02 2kr5 h LEU 45 CO -0.39 -0.47 0.30 0.28 -0.13 0.00 0.00 178.44 178.03 2kr5 h SER 46 N -0.73 0.67 0.26 1.25 0.02 -1.80 -1.59 113.55 111.62 2kr5 h SER 46 Ca -0.05 -0.08 -0.09 0.00 -0.84 0.00 0.00 61.79 60.73 2kr5 h SER 46 Cb 0.61 -0.17 -0.01 0.00 0.14 0.00 0.00 62.40 62.97 2kr5 h SER 46 CO 0.03 0.56 -0.37 0.77 -1.14 0.00 0.00 176.83 176.68 2kr5 h SER 47 N 0.72 0.17 -0.02 3.07 4.64 -0.93 -2.21 113.55 118.99 2kr5 h SER 47 Ca 0.19 -0.06 -0.16 0.00 -0.47 0.00 0.00 61.79 61.29 2kr5 h SER 47 Cb 0.03 -0.05 -0.01 0.00 -0.31 0.00 0.00 62.40 62.07 2kr5 h SER 47 CO -0.03 0.53 -0.51 -0.03 -0.87 0.00 0.00 176.83 175.92 2kr5 h MET 48 N 0.14 0.59 -0.47 4.77 -1.53 -0.71 -3.02 114.93 114.70 2kr5 h MET 48 Ca 0.02 -0.35 -0.06 0.00 -3.44 0.00 0.00 59.70 55.87 2kr5 h MET 48 Cb 0.73 0.03 -0.02 0.00 -0.55 0.00 0.00 31.60 31.79 2kr5 h MET 48 CO 0.05 0.96 0.05 0.28 0.14 0.00 0.00 176.91 178.39 2kr5 h VAL 49 N 0.46 1.22 0.20 -5.77 2.07 -0.73 0.02 116.25 113.73 2kr5 h VAL 49 Ca 0.02 -0.87 -0.01 0.00 0.82 0.00 0.00 66.70 66.66 2kr5 h VAL 49 Cb 1.05 0.81 0.00 0.00 -1.52 0.00 0.00 31.29 31.63 2kr5 h VAL 49 CO 0.10 0.31 -0.10 0.40 0.02 0.00 0.00 177.57 178.30 2kr5 h ILE 50 N 0.71 0.79 0.00 4.57 2.04 -1.30 -1.05 117.51 123.26 2kr5 h ILE 50 Ca 0.15 0.00 -0.04 0.00 1.00 0.00 0.00 64.86 65.97 2kr5 h ILE 50 Cb 0.36 0.79 -0.01 0.00 -0.74 0.00 0.00 36.82 37.22 2kr5 h ILE 50 CO 0.01 0.00 -0.18 1.23 0.00 0.00 0.00 178.15 179.21 2kr5 h GLY 51 N -0.27 0.00 0.98 5.37 0.00 -1.36 -1.96 103.07 105.82 2kr5 h GLY 51 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.31 2kr5 h GLY 51 CO 0.04 0.00 0.02 1.76 0.00 0.00 0.00 176.54 178.36 2kr5 h SER 52 N 0.00 0.04 0.27 0.19 0.02 -0.49 -2.75 113.55 110.83 2kr5 h SER 52 Ca -0.00 -0.03 -0.04 0.00 -0.84 0.00 0.00 61.79 60.88 2kr5 h SER 52 Cb 0.34 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 62.86 2kr5 h SER 52 CO 0.02 0.06 -0.19 0.03 -1.14 0.00 0.00 176.83 175.61 2kr5 h ARG 53 N 0.02 0.00 -0.71 3.45 3.08 -0.54 -0.61 114.38 119.08 2kr5 h ARG 53 Ca 0.01 0.00 0.10 0.00 0.07 0.00 0.00 59.98 60.17 2kr5 h ARG 53 Cb 0.02 0.00 -0.08 0.00 0.08 0.00 0.00 29.97 30.00 2kr5 h ARG 53 CO -0.00 0.19 0.33 0.74 -1.07 0.00 0.00 179.97 180.16 2kr5 h PHE 54 N 0.00 0.59 0.11 3.04 0.04 -1.08 0.13 116.94 119.76 2kr5 h PHE 54 Ca -0.00 0.03 -0.30 0.00 2.80 0.00 0.00 57.97 60.49 2kr5 h PHE 54 Cb 0.38 -0.16 -0.01 0.00 2.20 0.00 0.00 35.95 38.36 2kr5 h PHE 54 CO 0.00 0.18 -1.55 0.00 -0.60 0.00 0.00 178.31 176.34 2kr5 h ARG 55 N 0.55 0.22 0.00 1.51 3.08 -1.10 0.64 114.38 119.29 2kr5 h ARG 55 Ca 0.36 -0.38 -0.05 0.00 0.07 0.00 0.00 59.98 59.98 2kr5 h ARG 55 Cb 0.43 0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.61 2kr5 h ARG 55 CO -0.30 1.07 -0.46 0.93 -1.07 0.00 0.00 179.97 180.14 2kr5 h GLU 56 N 0.06 0.00 0.08 0.04 4.39 -1.03 -3.05 114.58 115.06 2kr5 h GLU 56 Ca -0.25 0.00 -0.00 0.00 0.34 0.00 0.00 59.36 59.45 2kr5 h GLU 56 Cb 2.01 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 30.66 2kr5 h GLU 56 CO 0.15 0.38 -0.04 -0.44 -1.16 0.00 0.00 179.01 177.91 2kr5 h ASP 57 N -1.00 -0.09 0.49 1.42 5.19 -0.98 -3.37 116.42 118.09 2kr5 h ASP 57 Ca -0.08 -0.52 -0.29 0.00 -0.62 0.00 0.00 57.03 55.52 2kr5 h ASP 57 Cb 0.63 0.02 -0.04 0.00 0.18 0.00 0.00 39.33 40.13 2kr5 h ASP 57 CO -0.05 0.55 -1.64 -0.07 -3.12 0.00 0.00 179.24 174.91 2kr5 h LEU 58 N -0.82 0.11 -0.30 1.55 4.07 -1.40 -3.49 115.31 115.04 2kr5 h LEU 58 Ca -0.01 -0.20 0.00 0.00 0.08 0.00 0.00 57.88 57.75 2kr5 h LEU 58 Cb 0.60 -0.04 0.00 0.00 1.08 0.00 0.00 40.66 42.31 2kr5 h LEU 58 CO 0.02 1.18 0.00 0.61 -1.08 0.00 0.00 178.44 179.17 2kr5 n GLY 59 N 1.61 0.85 3.88 0.83 0.00 0.39 -4.98 105.19 107.76 2kr5 n GLY 59 Ca -0.17 -0.61 -0.31 0.00 0.00 0.00 0.00 46.02 44.93 2kr5 n GLY 59 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2kr5 s LEU 60 N -0.30 4.05 -0.31 0.99 1.43 0.20 -4.92 118.68 119.82 2kr5 s LEU 60 Ca 0.00 0.99 -0.04 0.00 -1.03 0.00 0.00 54.13 54.06 2kr5 s LEU 60 Cb 0.00 -3.80 0.04 0.00 0.03 0.00 0.00 46.19 42.46 2kr5 s LEU 60 CO 0.00 -0.19 0.03 -1.81 0.23 0.00 0.00 176.35 174.61 2kr5 s ASP 61 N -2.68 4.97 0.00 2.29 1.01 -1.26 -3.80 116.67 117.19 2kr5 s ASP 61 Ca 0.49 -1.14 0.00 0.00 0.71 0.00 0.00 52.55 52.61 2kr5 s ASP 61 Cb -0.11 -1.77 0.00 0.00 1.01 0.00 0.00 42.92 42.06 2kr5 s ASP 61 CO 0.24 -0.26 0.68 0.18 0.21 0.00 0.00 175.17 176.23 2kr5 n LEU 62 N 4.70 1.26 0.00 1.23 7.99 -1.26 -4.85 117.00 126.07 2kr5 n LEU 62 Ca -0.13 -1.26 0.00 0.00 -0.01 0.00 0.00 56.01 54.61 2kr5 n LEU 62 Cb 0.44 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.75 2kr5 n LEU 62 CO 0.28 0.31 0.00 0.61 -1.51 0.00 0.00 177.39 177.09 2kr5 n GLY 63 N -0.22 -0.96 0.29 -0.72 0.00 -1.26 -4.37 105.19 97.95 2kr5 n GLY 63 Ca 0.00 -1.63 0.14 0.00 0.00 0.00 0.00 46.02 44.53 2kr5 n GLY 63 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2kr5 n PRO 64 N -0.83 1.20 -0.37 1.61 -0.04 -1.26 -3.79 135.00 131.53 2kr5 n PRO 64 Ca 0.00 -0.59 0.08 0.00 -0.04 0.00 0.00 63.50 62.95 2kr5 n PRO 64 Cb 0.00 -1.49 0.25 0.00 -0.04 0.00 0.00 33.50 32.22 2kr5 n PRO 64 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2kr5 n GLU 65 N -0.38 3.09 -3.21 0.54 1.02 -1.26 -4.93 120.64 115.51 2kr5 n GLU 65 Ca 0.17 -2.50 -0.42 0.00 -0.02 0.00 0.00 57.16 54.38 2kr5 n GLU 65 Cb 0.31 -1.58 -0.08 0.00 -0.02 0.00 0.00 31.44 30.07 2kr5 n GLU 65 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 2kr5 s PHE 66 N -1.53 3.13 -0.05 -0.32 5.36 -1.25 -5.00 117.98 118.33 2kr5 s PHE 66 Ca 0.38 -0.04 0.01 0.00 -0.96 0.00 0.00 56.93 56.31 2kr5 s PHE 66 Cb 0.23 -3.09 0.02 0.00 -0.34 0.00 0.00 43.02 39.85 2kr5 s PHE 66 CO 0.20 -0.71 -0.04 -1.12 -1.46 0.00 0.00 175.22 172.09 2kr5 s SER 67 N 1.87 1.04 0.10 6.13 0.01 -1.26 -4.77 113.70 116.82 2kr5 s SER 67 Ca 0.19 -0.12 -0.17 0.00 1.31 0.00 0.00 55.95 57.15 2kr5 s SER 67 Cb -0.15 -0.45 -0.07 0.00 0.21 0.00 0.00 66.02 65.56 2kr5 s SER 67 CO 0.16 -0.07 1.52 -0.07 0.41 0.00 0.00 173.24 175.18 2kr5 h LEU 68 N 7.35 0.53 0.00 2.44 3.38 -1.86 0.20 115.31 127.35 2kr5 h LEU 68 Ca -0.35 -0.33 0.00 0.00 0.09 0.00 0.00 57.88 57.29 2kr5 h LEU 68 Cb 1.15 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 41.76 2kr5 h LEU 68 CO 0.44 0.73 0.00 0.33 0.09 0.00 0.00 178.44 180.03 2kr5 n PHE 69 N -4.55 0.00 -0.03 1.13 7.35 -1.26 -0.38 117.46 119.72 2kr5 n PHE 69 Ca -0.03 0.00 -0.04 0.00 -0.76 0.00 0.00 57.45 56.63 2kr5 n PHE 69 Cb 0.27 -0.23 -0.02 0.00 0.35 0.00 0.00 39.48 39.85 2kr5 n PHE 69 CO 0.00 0.00 0.00 -0.89 -0.76 0.00 0.00 176.76 175.11 2kr5 n ILE 70 N -1.23 0.29 -0.30 -2.13 5.41 -0.75 -4.84 119.36 115.81 2kr5 n ILE 70 Ca 0.04 -0.11 0.00 0.00 1.00 0.00 0.00 62.75 63.68 2kr5 n ILE 70 Cb 0.05 -0.71 0.00 0.00 -0.71 0.00 0.00 39.64 38.27 2kr5 n ILE 70 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 2kr5 n ASP 71 N -2.67 1.28 -3.34 4.38 2.03 0.63 -4.92 116.55 113.94 2kr5 n ASP 71 Ca -0.09 -1.59 -0.18 0.00 0.52 0.00 0.00 54.79 53.46 2kr5 n ASP 71 Cb 0.60 0.00 -0.08 0.00 -0.72 0.00 0.00 41.12 40.92 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr5 h THR 73 N 4.98 1.50 -0.76 0.00 1.35 -1.92 -3.39 112.91 114.68 2kr5 h THR 73 Ca 0.07 -3.19 -0.58 0.00 -0.55 0.00 0.00 66.41 62.16 2kr5 h THR 73 Cb 1.04 2.81 -0.06 0.00 -1.73 0.00 0.00 68.15 70.21 2kr5 h THR 73 CO 0.20 0.88 -0.35 0.42 -0.25 0.00 0.00 175.52 176.43 2kr5 s THR 74 N -2.67 1.78 -0.06 6.82 -4.23 -1.26 -1.11 115.64 114.90 2kr5 s THR 74 Ca -0.02 -1.55 -0.22 0.00 -1.18 0.00 0.00 61.69 58.73 2kr5 s THR 74 Cb 0.09 -2.33 -0.31 0.00 1.34 0.00 0.00 72.50 71.29 2kr5 s THR 74 CO 0.84 0.00 0.85 0.58 -0.54 0.00 0.00 174.62 176.34 2kr5 h VAL 75 N 0.91 1.47 -0.41 2.29 2.07 -1.80 -3.26 116.25 117.51 2kr5 h VAL 75 Ca -0.39 -2.51 0.06 0.00 0.82 0.00 0.00 66.70 64.68 2kr5 h VAL 75 Cb 1.29 3.15 -0.02 0.00 -1.52 0.00 0.00 31.29 34.19 2kr5 h VAL 75 CO 0.60 0.71 0.28 -0.09 0.02 0.00 0.00 177.57 179.09 2kr5 h ARG 76 N -0.40 0.30 -0.33 1.57 9.65 -1.86 0.82 114.38 124.15 2kr5 h ARG 76 Ca -0.16 -0.02 0.09 0.00 -1.10 0.00 0.00 59.98 58.80 2kr5 h ARG 76 Cb 1.63 -0.07 -0.01 0.00 -1.39 0.00 0.00 29.97 30.13 2kr5 h ARG 76 CO 0.13 0.20 0.24 0.00 2.80 0.00 0.00 179.97 183.34 2kr5 h ALA 77 N 1.78 2.27 0.00 2.80 0.00 -1.94 0.32 119.26 124.49 2kr5 h ALA 77 Ca 0.18 -0.01 -0.07 0.00 0.00 0.00 0.00 54.91 55.00 2kr5 h ALA 77 Cb 0.32 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.12 2kr5 h ALA 77 CO -0.04 -0.41 -0.56 1.25 0.00 0.00 0.00 179.25 179.49 2kr5 h LEU 78 N 0.00 0.00 0.60 0.00 5.85 -1.02 -3.34 115.31 117.40 2kr5 h LEU 78 Ca 0.15 -0.33 -0.02 0.00 0.84 0.00 0.00 57.88 58.52 2kr5 h LEU 78 Cb 0.64 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.65 2kr5 h LEU 78 CO -0.00 0.98 -0.49 0.11 -0.34 0.00 0.00 178.44 178.70 2kr5 h LYS 79 N -1.00 -1.02 0.00 1.25 1.57 -0.69 -2.74 116.57 113.93 2kr5 h LYS 79 Ca -0.11 0.07 -0.05 0.00 -1.87 0.00 0.00 60.65 58.69 2kr5 h LYS 79 Cb 0.75 0.23 -0.01 0.00 0.08 0.00 0.00 32.23 33.28 2kr5 h LYS 79 CO -0.07 -0.68 -0.22 0.22 -0.57 0.00 0.00 179.45 178.13 2kr5 h ASP 80 N -1.06 0.00 0.52 0.86 1.82 -0.63 -1.41 116.42 116.53 2kr5 h ASP 80 Ca -0.08 0.00 -0.05 0.00 -0.39 0.00 0.00 57.03 56.51 2kr5 h ASP 80 Cb 0.89 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.89 2kr5 h ASP 80 CO -0.00 0.22 -0.25 0.15 -1.61 0.00 0.00 179.24 177.74 2kr5 h PHE 81 N 0.00 0.00 0.10 0.28 3.57 -1.60 0.20 116.94 119.50 2kr5 h PHE 81 Ca -0.00 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 61.23 2kr5 h PHE 81 Cb 0.51 0.00 0.01 0.00 2.79 0.00 0.00 35.95 39.27 2kr5 h PHE 81 CO 0.00 0.25 -1.18 0.52 -2.23 0.00 0.00 178.31 175.68 2kr5 h MET 82 N 0.00 0.41 0.11 1.11 2.86 -1.06 -3.31 114.93 115.06 2kr5 h MET 82 Ca -0.00 -0.58 -0.17 0.00 -2.06 0.00 0.00 59.70 56.88 2kr5 h MET 82 Cb 0.58 0.20 0.02 0.00 0.06 0.00 0.00 31.60 32.46 2kr5 h MET 82 CO 0.03 1.24 -0.74 -0.07 1.06 0.00 0.00 176.91 178.44 2kr5 h LEU 83 N 0.17 0.46 0.00 1.22 4.07 -1.50 -1.47 115.31 118.25 2kr5 h LEU 83 Ca -0.14 -0.92 0.00 0.00 0.08 0.00 0.00 57.88 56.89 2kr5 h LEU 83 Cb 1.86 -0.15 0.00 0.00 1.08 0.00 0.00 40.66 43.46 2kr5 h LEU 83 CO 0.21 1.34 0.00 0.61 -1.08 0.00 0.00 178.44 179.52 2kr5 n GLY 84 N 1.56 1.19 1.79 0.83 0.00 0.69 -4.64 105.19 106.61 2kr5 n GLY 84 Ca -0.13 -0.00 -0.07 0.00 0.00 0.00 0.00 46.02 45.82 2kr5 n GLY 84 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2kr5 n SER 85 N 0.00 5.19 -2.68 1.61 7.64 -1.04 -3.75 113.62 120.58 2kr5 n SER 85 Ca 0.00 -2.43 -0.05 0.00 1.01 0.00 0.00 58.87 57.40 2kr5 n SER 85 Cb 0.00 -1.27 0.06 0.00 -1.01 0.00 0.00 64.21 61.99 2kr5 n SER 85 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr5 n GLY 86 N 2.07 0.14 0.16 0.23 0.00 -1.26 -4.98 105.19 101.54 2kr5 n GLY 86 Ca 0.24 0.01 -0.20 0.00 0.00 0.00 0.00 46.02 46.07 2kr5 n GLY 86 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 2kr5 h ASP 87 N 1.71 0.71 0.18 1.61 2.03 -1.98 -3.33 116.42 117.35 2kr5 h ASP 87 Ca -0.40 -0.80 -0.36 0.00 -0.73 0.00 0.00 57.03 54.74 2kr5 h ASP 87 Cb 1.25 -0.22 0.00 0.00 -0.83 0.00 0.00 39.33 39.53 2kr5 h ASP 87 CO -0.11 1.42 -1.82 0.00 -1.03 0.00 0.00 179.24 177.70 2kr5 h ALA 88 N 0.30 0.22 0.00 4.15 0.00 -1.95 -3.55 119.26 118.44 2kr5 h ALA 88 Ca -0.13 -1.21 0.00 0.00 0.00 0.00 0.00 54.91 53.58 2kr5 h ALA 88 Cb 1.61 0.52 0.00 0.00 0.00 0.00 0.00 17.79 19.92 2kr5 h ALA 88 CO 0.18 1.10 0.00 0.41 0.00 0.00 0.00 179.25 180.93