#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 0.43 -0.03 0.00 0.00 -1.26 -5.15 119.30 113.28 2kr5 s MET 2 Ca 0.00 -0.55 0.01 0.00 0.00 0.00 0.00 55.69 55.15 2kr5 s MET 2 Cb 0.00 0.17 0.02 0.00 0.00 0.00 0.00 34.83 35.01 2kr5 s MET 2 CO 0.00 -0.09 -0.04 0.00 0.00 0.00 0.00 175.02 174.89 2kr5 s ALA 3 N -1.62 0.53 -0.08 3.16 0.00 -1.26 -5.14 121.76 117.35 2kr5 s ALA 3 Ca -0.14 -0.04 -0.15 0.00 0.00 0.00 0.00 51.96 51.63 2kr5 s ALA 3 Cb -0.08 -0.31 0.03 0.00 0.00 0.00 0.00 23.12 22.77 2kr5 s ALA 3 CO -0.00 0.01 0.38 0.21 0.00 0.00 0.00 175.76 176.36 2kr5 s LYS 4 N 0.65 0.59 0.00 0.00 2.47 -1.26 -5.13 119.74 117.06 2kr5 s LYS 4 Ca -0.08 0.21 0.00 0.00 -1.56 0.00 0.00 55.97 54.54 2kr5 s LYS 4 Cb -0.11 0.27 0.00 0.00 -1.46 0.00 0.00 37.83 36.53 2kr5 s LYS 4 CO -0.00 -0.13 0.00 0.41 0.16 0.00 0.00 175.35 175.79 2kr5 n GLY 5 N 2.06 1.56 0.00 5.54 0.00 -1.26 -5.08 105.19 108.01 2kr5 n GLY 5 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 2kr5 n GLY 5 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 2kr5 n VAL 6 N 0.00 0.00 0.00 1.61 0.31 -1.26 -5.14 118.33 113.85 2kr5 n VAL 6 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2kr5 n VAL 6 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2kr5 n VAL 6 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2kr5 n GLY 7 N 5.00 2.60 3.61 2.92 0.00 0.57 -4.89 105.19 115.00 2kr5 n GLY 7 Ca 0.00 -0.68 -0.24 0.00 0.00 0.00 0.00 46.02 45.10 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 3.26 0.76 1.61 -7.23 -1.18 -4.91 120.40 112.72 2kr5 s VAL 8 Ca 0.00 -1.96 -0.06 0.00 -1.81 0.00 0.00 61.98 58.15 2kr5 s VAL 8 Cb 0.00 -2.72 0.12 0.00 0.56 0.00 0.00 36.38 34.34 2kr5 s VAL 8 CO 0.00 -0.34 1.07 -0.44 -0.31 0.00 0.00 175.10 175.07 2kr5 s SER 9 N -3.53 4.23 0.33 4.85 0.01 -1.26 -4.83 113.70 113.50 2kr5 s SER 9 Ca 0.30 0.03 0.06 0.00 1.31 0.00 0.00 55.95 57.66 2kr5 s SER 9 Cb -0.06 -0.44 0.60 0.00 0.21 0.00 0.00 66.02 66.33 2kr5 s SER 9 CO 0.18 -1.96 1.82 -1.13 0.41 0.00 0.00 173.24 172.57 2kr5 h ASN 10 N -0.78 0.35 -0.34 2.44 -0.73 -2.00 -1.88 115.58 112.63 2kr5 h ASN 10 Ca -0.41 -0.09 -0.07 0.00 1.87 0.00 0.00 56.30 57.60 2kr5 h ASN 10 Cb 1.27 -0.09 -0.02 0.00 0.27 0.00 0.00 38.32 39.75 2kr5 h ASN 10 CO 0.46 0.55 -0.01 -0.33 -0.37 0.00 0.00 177.43 177.72 2kr5 h GLU 11 N 0.33 0.71 -0.24 6.67 3.07 -1.99 -1.71 114.58 121.42 2kr5 h GLU 11 Ca 0.06 -0.19 -0.08 0.00 -0.50 0.00 0.00 59.36 58.65 2kr5 h GLU 11 Cb 0.51 -0.09 -0.01 0.00 -0.84 0.00 0.00 28.75 28.32 2kr5 h GLU 11 CO 0.03 0.73 -0.20 0.87 -1.40 0.00 0.00 179.01 179.05 2kr5 h LYS 12 N 0.67 0.42 0.00 2.33 1.79 -1.73 -1.08 116.57 118.97 2kr5 h LYS 12 Ca 0.13 -0.14 -0.05 0.00 -2.18 0.00 0.00 60.65 58.42 2kr5 h LYS 12 Cb 0.43 -0.04 -0.01 0.00 -1.58 0.00 0.00 32.23 31.04 2kr5 h LYS 12 CO 0.02 0.61 -0.22 1.25 -1.08 0.00 0.00 179.45 180.03 2kr5 h LEU 13 N 0.38 0.00 0.00 2.94 5.85 -0.77 -1.54 115.31 122.17 2kr5 h LEU 13 Ca 0.06 0.00 -0.21 0.00 0.84 0.00 0.00 57.88 58.57 2kr5 h LEU 13 Cb 0.57 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.57 2kr5 h LEU 13 CO 0.04 0.22 -1.15 -0.78 -0.34 0.00 0.00 178.44 176.42 2kr5 h ASP 14 N 0.00 0.00 1.27 1.25 1.82 -0.78 -3.30 116.42 116.68 2kr5 h ASP 14 Ca -0.00 0.00 -0.15 0.00 -0.39 0.00 0.00 57.03 56.49 2kr5 h ASP 14 Cb 0.54 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 40.53 2kr5 h ASP 14 CO 0.03 0.88 -0.73 0.00 -1.61 0.00 0.00 179.24 177.81 2kr5 h ALA 15 N 1.12 0.53 -0.12 -0.78 0.00 -0.74 -3.29 119.26 115.98 2kr5 h ALA 15 Ca -0.10 -0.66 -0.12 0.00 0.00 0.00 0.00 54.91 54.03 2kr5 h ALA 15 Cb 1.76 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 19.44 2kr5 h ALA 15 CO 0.10 0.90 -0.40 -0.24 0.00 0.00 0.00 179.25 179.61 2kr5 h VAL 16 N 0.00 1.37 0.00 0.00 3.04 -1.41 -3.25 116.25 116.00 2kr5 h VAL 16 Ca -0.01 -1.71 -0.02 0.00 -1.01 0.00 0.00 66.70 63.95 2kr5 h VAL 16 Cb 1.56 2.12 -0.00 0.00 -2.01 0.00 0.00 31.29 32.96 2kr5 h VAL 16 CO 0.09 0.51 -0.09 0.24 -1.01 0.00 0.00 177.57 177.31 2kr5 h MET 17 N 0.08 0.00 0.00 4.17 2.07 -1.64 -0.14 114.93 119.47 2kr5 h MET 17 Ca -0.02 0.00 -0.13 0.00 -2.07 0.00 0.00 59.70 57.48 2kr5 h MET 17 Cb 1.03 0.00 -0.02 0.00 -1.87 0.00 0.00 31.60 30.74 2kr5 h MET 17 CO 0.08 0.09 -0.63 0.07 1.07 0.00 0.00 176.91 177.60 2kr5 h ARG 18 N 0.00 0.00 0.18 1.72 0.11 -1.63 0.02 114.38 114.78 2kr5 h ARG 18 Ca -0.00 0.00 -0.32 0.00 0.10 0.00 0.00 59.98 59.76 2kr5 h ARG 18 Cb 0.26 0.00 0.01 0.00 1.11 0.00 0.00 29.97 31.35 2kr5 h ARG 18 CO 0.01 0.63 -1.51 0.28 0.10 0.00 0.00 179.97 179.48 2kr5 h VAL 19 N 0.00 1.21 -0.15 0.08 2.07 -1.21 -3.13 116.25 115.12 2kr5 h VAL 19 Ca -0.01 -2.76 -0.05 0.00 0.82 0.00 0.00 66.70 64.70 2kr5 h VAL 19 Cb 1.33 2.88 -0.01 0.00 -1.52 0.00 0.00 31.29 33.97 2kr5 h VAL 19 CO 0.08 0.84 -0.12 0.58 0.02 0.00 0.00 177.57 178.97 2kr5 h VAL 20 N 0.10 1.17 0.00 2.57 2.07 -1.06 -2.26 116.25 118.84 2kr5 h VAL 20 Ca -0.25 -0.77 -0.01 0.00 0.82 0.00 0.00 66.70 66.49 2kr5 h VAL 20 Cb 2.07 1.20 -0.00 0.00 -1.52 0.00 0.00 31.29 33.04 2kr5 h VAL 20 CO 0.21 0.24 -0.06 -1.28 0.02 0.00 0.00 177.57 176.70 2kr5 h SER 21 N 0.23 0.00 0.00 0.57 0.87 -0.92 -1.62 113.55 112.67 2kr5 h SER 21 Ca 0.05 0.00 -0.12 0.00 -1.23 0.00 0.00 61.79 60.49 2kr5 h SER 21 Cb 0.36 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.31 2kr5 h SER 21 CO 0.02 0.06 -0.76 -0.33 -0.53 0.00 0.00 176.83 175.29 2kr5 h GLU 22 N 0.00 0.00 -0.01 2.24 5.08 -1.44 -2.99 114.58 117.45 2kr5 h GLU 22 Ca -0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.22 2kr5 h GLU 22 Cb 0.14 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.37 2kr5 h GLU 22 CO 0.01 0.69 -0.67 0.93 -1.00 0.00 0.00 179.01 178.97 2kr5 h GLU 23 N -1.00 0.04 0.00 2.33 4.39 -1.49 -3.10 114.58 115.76 2kr5 h GLU 23 Ca -0.18 -0.03 -0.16 0.00 0.34 0.00 0.00 59.36 59.33 2kr5 h GLU 23 Cb 0.96 0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.59 2kr5 h GLU 23 CO -0.11 0.69 -1.55 0.43 -1.16 0.00 0.00 179.01 177.32 2kr5 n SER 24 N -3.76 0.68 0.00 1.42 7.64 -0.61 -4.98 113.62 114.00 2kr5 n SER 24 Ca -0.01 0.30 0.00 0.00 1.01 0.00 0.00 58.87 60.16 2kr5 n SER 24 Cb 0.66 0.46 0.00 0.00 -1.01 0.00 0.00 64.21 64.31 2kr5 n SER 24 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr5 n GLY 25 N 1.40 0.76 3.75 0.23 0.00 -1.14 -5.05 105.19 105.15 2kr5 n GLY 25 Ca -0.11 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.23 5.37 0.54 -0.61 1.01 -1.20 -5.00 121.20 119.08 2kr5 s ILE 26 Ca 0.00 0.33 -0.22 0.00 0.00 0.00 0.00 60.65 60.76 2kr5 s ILE 26 Cb 0.00 -3.52 -0.05 0.00 0.01 0.00 0.00 42.46 38.90 2kr5 s ILE 26 CO 0.00 0.45 1.35 0.00 0.00 0.00 0.00 174.94 176.74 2kr5 s ALA 27 N 0.21 2.84 0.45 9.38 0.00 -1.26 -4.21 121.76 129.16 2kr5 s ALA 27 Ca 0.12 1.32 0.19 0.00 0.00 0.00 0.00 51.96 53.59 2kr5 s ALA 27 Cb -0.12 -3.56 1.15 0.00 0.00 0.00 0.00 23.12 20.59 2kr5 s ALA 27 CO 0.01 -1.34 1.90 1.25 0.00 0.00 0.00 175.76 177.59 2kr5 h LEU 28 N 1.51 0.31 -0.03 0.00 5.85 -1.91 0.33 115.31 121.37 2kr5 h LEU 28 Ca -0.51 0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2kr5 h LEU 28 Cb 1.30 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 42.29 2kr5 h LEU 28 CO 0.57 0.14 -0.15 -0.62 -0.34 0.00 0.00 178.44 178.05 2kr5 n GLU 29 N -4.46 0.13 0.00 1.25 1.02 -1.26 -3.15 120.64 114.17 2kr5 n GLU 29 Ca 0.16 -0.03 0.03 0.00 -0.02 0.00 0.00 57.16 57.29 2kr5 n GLU 29 Cb 0.64 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.55 2kr5 n GLU 29 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2kr5 n GLU 30 N -1.41 3.13 -2.18 3.49 1.02 0.76 -4.91 120.64 120.54 2kr5 n GLU 30 Ca 0.08 -0.34 -0.38 0.00 -0.02 0.00 0.00 57.16 56.51 2kr5 n GLU 30 Cb 0.32 -0.90 -0.03 0.00 -0.02 0.00 0.00 31.44 30.81 2kr5 n GLU 30 CO 0.00 0.00 0.00 -1.17 1.18 0.00 0.00 177.13 177.14 2kr5 s LEU 31 N -1.59 3.25 0.13 -4.62 0.20 0.80 -4.87 118.68 111.99 2kr5 s LEU 31 Ca 0.04 -0.04 0.03 0.00 0.69 0.00 0.00 54.13 54.85 2kr5 s LEU 31 Cb 0.05 -2.54 -0.04 0.00 -0.43 0.00 0.00 46.19 43.23 2kr5 s LEU 31 CO 0.17 -2.26 0.18 0.42 -0.29 0.00 0.00 176.35 174.57 2kr5 s THR 32 N 8.26 4.87 -1.00 3.68 -4.23 -1.26 -5.00 115.64 120.95 2kr5 s THR 32 Ca 0.59 -0.82 0.22 0.00 -1.18 0.00 0.00 61.69 60.50 2kr5 s THR 32 Cb -0.10 -3.46 0.18 0.00 1.34 0.00 0.00 72.50 70.46 2kr5 s THR 32 CO 0.15 -0.03 1.70 0.47 -0.54 0.00 0.00 174.62 176.37 2kr5 n ASP 33 N -0.20 0.00 0.01 3.99 8.00 -1.26 -3.11 116.55 123.99 2kr5 n ASP 33 Ca -0.08 0.49 0.11 0.00 0.71 0.00 0.00 54.79 56.03 2kr5 n ASP 33 Cb 0.53 -0.50 0.03 0.00 -0.02 0.00 0.00 41.12 41.17 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 2kr5 n ASP 34 N -1.50 0.71 -4.84 -2.24 8.00 -1.26 -2.34 116.55 113.09 2kr5 n ASP 34 Ca 0.05 -0.53 -0.32 0.00 0.71 0.00 0.00 54.79 54.71 2kr5 n ASP 34 Cb 0.25 0.75 -0.01 0.00 -0.02 0.00 0.00 41.12 42.10 2kr5 n ASP 34 CO 0.00 0.00 0.00 -0.55 -0.39 0.00 0.00 177.20 176.26 2kr5 s SER 35 N -3.30 6.27 -0.15 -2.24 0.15 -1.18 -4.88 113.70 108.37 2kr5 s SER 35 Ca 0.07 1.59 0.00 0.00 0.70 0.00 0.00 55.95 58.32 2kr5 s SER 35 Cb 0.16 -2.50 -0.01 0.00 -1.71 0.00 0.00 66.02 61.96 2kr5 s SER 35 CO 0.80 -0.83 -0.14 0.21 1.20 0.00 0.00 173.24 174.48 2kr5 s ASN 36 N -3.29 3.79 0.11 5.45 3.84 -1.26 -1.94 114.94 121.64 2kr5 s ASN 36 Ca 0.59 -0.42 -0.23 0.00 0.21 0.00 0.00 52.86 53.01 2kr5 s ASN 36 Cb -0.12 -1.58 -0.07 0.00 -0.55 0.00 0.00 41.25 38.93 2kr5 s ASN 36 CO 0.39 0.11 1.68 -0.26 -2.79 0.00 0.00 177.10 176.23 2kr5 h PHE 37 N 7.10 -0.32 -0.07 0.43 0.04 -1.24 -1.82 116.94 121.05 2kr5 h PHE 37 Ca -0.30 0.01 -0.07 0.00 2.80 0.00 0.00 57.97 60.41 2kr5 h PHE 37 Cb 1.20 0.15 -0.01 0.00 2.20 0.00 0.00 35.95 39.49 2kr5 h PHE 37 CO 0.51 -0.19 -0.29 0.00 -0.60 0.00 0.00 178.31 177.74 2kr5 h ALA 38 N 0.77 1.39 -0.10 2.45 0.00 -1.82 -0.91 119.26 121.05 2kr5 h ALA 38 Ca 0.05 -0.30 -0.08 0.00 0.00 0.00 0.00 54.91 54.58 2kr5 h ALA 38 Cb 0.27 -0.07 -0.01 0.00 0.00 0.00 0.00 17.79 17.98 2kr5 h ALA 38 CO -0.14 0.43 -0.32 0.22 0.00 0.00 0.00 179.25 179.45 2kr5 h ASP 39 N 0.11 0.19 0.49 0.00 3.58 -1.77 -2.72 116.42 116.30 2kr5 h ASP 39 Ca 0.02 -0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.40 2kr5 h ASP 39 Cb 0.57 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.57 2kr5 h ASP 39 CO 0.04 0.50 -0.45 0.23 -2.88 0.00 0.00 179.24 176.69 2kr5 n MET 40 N -4.12 0.11 -0.23 0.28 2.81 -0.73 -4.93 117.12 110.31 2kr5 n MET 40 Ca -0.01 -0.06 0.00 0.00 -1.81 0.00 0.00 57.70 55.82 2kr5 n MET 40 Cb 0.40 -1.50 0.00 0.00 -0.71 0.00 0.00 33.22 31.41 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 1.48 1.50 3.59 3.03 0.00 -0.94 -5.03 105.19 108.81 2kr5 n GLY 41 Ca 0.06 -0.13 -0.42 0.00 0.00 0.00 0.00 46.02 45.53 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 -2.00 3.63 0.97 -0.61 -1.09 -0.41 -4.99 121.20 116.71 2kr5 s ILE 42 Ca 0.00 0.59 -0.16 0.00 -2.23 0.00 0.00 60.65 58.86 2kr5 s ILE 42 Cb 0.00 -4.01 0.19 0.00 -1.58 0.00 0.00 42.46 37.07 2kr5 s ILE 42 CO 0.00 -0.74 1.27 -1.81 -1.23 0.00 0.00 174.94 172.43 2kr5 s ASP 43 N 5.51 3.02 0.22 3.58 1.01 -1.26 -4.61 116.67 124.15 2kr5 s ASP 43 Ca 0.67 0.40 -0.09 0.00 0.71 0.00 0.00 52.55 54.25 2kr5 s ASP 43 Cb -0.16 -0.54 0.20 0.00 1.01 0.00 0.00 42.92 43.43 2kr5 s ASP 43 CO 0.29 -2.80 1.90 0.77 0.21 0.00 0.00 175.17 175.54 2kr5 h SER 44 N -1.69 0.96 0.79 0.27 4.64 -1.94 -2.03 113.55 114.55 2kr5 h SER 44 Ca -0.45 -0.02 -0.04 0.00 -0.47 0.00 0.00 61.79 60.81 2kr5 h SER 44 Cb 1.26 -0.24 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 2kr5 h SER 44 CO 0.42 0.69 -0.43 0.25 -0.87 0.00 0.00 176.83 176.89 2kr5 h LEU 45 N 1.13 -1.06 -0.39 5.97 7.12 -1.99 0.28 115.31 126.38 2kr5 h LEU 45 Ca 0.31 0.05 0.00 0.00 0.13 0.00 0.00 57.88 58.37 2kr5 h LEU 45 Cb -0.12 0.29 -0.02 0.00 -0.53 0.00 0.00 40.66 40.29 2kr5 h LEU 45 CO -0.07 -0.70 0.24 0.28 -0.13 0.00 0.00 178.44 178.06 2kr5 h SER 46 N -1.13 0.46 0.14 1.25 0.02 -1.93 -0.52 113.55 111.84 2kr5 h SER 46 Ca -0.11 -0.04 -0.06 0.00 -0.84 0.00 0.00 61.79 60.74 2kr5 h SER 46 Cb 0.89 -0.12 -0.01 0.00 0.14 0.00 0.00 62.40 63.30 2kr5 h SER 46 CO 0.14 0.36 -0.23 0.77 -1.14 0.00 0.00 176.83 176.74 2kr5 h SER 47 N 0.52 0.16 -0.20 3.07 4.64 -1.31 -0.88 113.55 119.54 2kr5 h SER 47 Ca 0.14 -0.04 -0.20 0.00 -0.47 0.00 0.00 61.79 61.22 2kr5 h SER 47 Cb -0.02 -0.04 0.01 0.00 -0.31 0.00 0.00 62.40 62.03 2kr5 h SER 47 CO -0.03 0.40 -0.65 -0.03 -0.87 0.00 0.00 176.83 175.65 2kr5 h MET 48 N 0.15 0.80 -0.53 4.77 -1.53 -0.47 -2.96 114.93 115.17 2kr5 h MET 48 Ca 0.03 -0.59 0.01 0.00 -3.44 0.00 0.00 59.70 55.71 2kr5 h MET 48 Cb 0.49 0.10 -0.03 0.00 -0.55 0.00 0.00 31.60 31.61 2kr5 h MET 48 CO 0.03 1.21 0.34 0.28 0.14 0.00 0.00 176.91 178.91 2kr5 h VAL 49 N 0.55 1.11 0.09 -5.77 2.07 -0.38 0.74 116.25 114.65 2kr5 h VAL 49 Ca -0.02 -0.24 0.02 0.00 0.82 0.00 0.00 66.70 67.28 2kr5 h VAL 49 Cb 1.27 0.35 -0.05 0.00 -1.52 0.00 0.00 31.29 31.35 2kr5 h VAL 49 CO 0.14 0.13 -0.39 0.40 0.02 0.00 0.00 177.57 177.86 2kr5 h ILE 50 N 0.69 0.20 0.00 4.57 2.04 -1.16 0.27 117.51 124.12 2kr5 h ILE 50 Ca 0.20 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 66.04 2kr5 h ILE 50 Cb -0.04 0.20 -0.00 0.00 -0.74 0.00 0.00 36.82 36.23 2kr5 h ILE 50 CO -0.06 0.00 -0.13 1.23 0.00 0.00 0.00 178.15 179.19 2kr5 h GLY 51 N -0.61 0.00 0.90 5.37 0.00 -1.31 -1.71 103.07 105.71 2kr5 h GLY 51 Ca 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.29 2kr5 h GLY 51 CO -0.25 0.00 -0.11 0.23 0.00 0.00 0.00 176.54 176.42 2kr5 h SER 52 N 0.00 0.61 0.20 0.19 0.87 -0.02 -2.91 113.55 112.48 2kr5 h SER 52 Ca -0.00 -0.39 -0.02 0.00 -1.23 0.00 0.00 61.79 60.15 2kr5 h SER 52 Cb 0.24 -0.17 -0.00 0.00 -0.44 0.00 0.00 62.40 62.03 2kr5 h SER 52 CO 0.02 0.86 -0.09 0.03 -0.53 0.00 0.00 176.83 177.11 2kr5 h ARG 53 N 0.35 0.00 -0.89 2.24 3.08 0.36 0.43 114.38 119.96 2kr5 h ARG 53 Ca 0.07 0.00 0.07 0.00 0.07 0.00 0.00 59.98 60.19 2kr5 h ARG 53 Cb 0.61 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 30.59 2kr5 h ARG 53 CO 0.04 0.09 0.55 0.74 -1.07 0.00 0.00 179.97 180.32 2kr5 h PHE 54 N 0.00 1.02 0.00 3.04 0.04 -1.16 -0.40 116.94 119.48 2kr5 h PHE 54 Ca -0.00 0.03 -0.12 0.00 2.80 0.00 0.00 57.97 60.68 2kr5 h PHE 54 Cb 0.22 -0.33 -0.02 0.00 2.20 0.00 0.00 35.95 38.02 2kr5 h PHE 54 CO 0.00 0.50 -0.56 0.00 -0.60 0.00 0.00 178.31 177.65 2kr5 h ARG 55 N 0.99 0.00 0.21 1.51 3.08 -0.94 0.42 114.38 119.64 2kr5 h ARG 55 Ca 0.40 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.44 2kr5 h ARG 55 Cb 0.21 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.27 2kr5 h ARG 55 CO -0.19 0.56 -0.10 0.93 -1.07 0.00 0.00 179.97 180.10 2kr5 h GLU 56 N 0.00 -0.27 0.11 0.04 4.39 -0.66 -3.21 114.58 114.98 2kr5 h GLU 56 Ca -0.01 0.02 -0.34 0.00 0.34 0.00 0.00 59.36 59.37 2kr5 h GLU 56 Cb 1.40 0.06 -0.02 0.00 -0.10 0.00 0.00 28.75 30.10 2kr5 h GLU 56 CO 0.07 -0.18 -1.85 0.22 -1.16 0.00 0.00 179.01 176.11 2kr5 h ASP 57 N -0.78 0.36 0.84 1.42 3.58 -1.24 -3.39 116.42 117.20 2kr5 h ASP 57 Ca -0.03 -0.88 -0.10 0.00 0.42 0.00 0.00 57.03 56.43 2kr5 h ASP 57 Cb 0.21 -0.12 -0.02 0.00 1.72 0.00 0.00 39.33 41.13 2kr5 h ASP 57 CO 0.05 1.80 -1.23 -0.07 -2.88 0.00 0.00 179.24 176.90 2kr5 h LEU 58 N -0.11 0.00 0.39 2.28 4.07 -1.49 -3.48 115.31 116.97 2kr5 h LEU 58 Ca -0.41 0.00 -0.07 0.00 0.08 0.00 0.00 57.88 57.49 2kr5 h LEU 58 Cb 1.92 0.00 -0.01 0.00 1.08 0.00 0.00 40.66 43.65 2kr5 h LEU 58 CO 0.05 0.36 -0.08 0.61 -1.08 0.00 0.00 178.44 178.30 2kr5 n GLY 59 N 1.31 0.33 3.47 0.83 0.00 0.12 -4.95 105.19 106.31 2kr5 n GLY 59 Ca -0.06 -0.80 -0.43 0.00 0.00 0.00 0.00 46.02 44.74 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 -0.89 4.41 -1.26 0.99 1.43 0.21 -4.87 118.68 118.70 2kr5 s LEU 60 Ca 0.00 -1.34 -0.14 0.00 -1.03 0.00 0.00 54.13 51.62 2kr5 s LEU 60 Cb 0.00 -2.44 0.14 0.00 0.03 0.00 0.00 46.19 43.92 2kr5 s LEU 60 CO 0.00 -1.36 1.61 -0.67 0.23 0.00 0.00 176.35 176.16 2kr5 n ASP 61 N 7.60 5.07 0.14 2.29 2.03 -1.26 -3.68 116.55 128.74 2kr5 n ASP 61 Ca 0.10 -2.97 -0.11 0.00 0.52 0.00 0.00 54.79 52.33 2kr5 n ASP 61 Cb 0.47 -1.61 -0.06 0.00 -0.72 0.00 0.00 41.12 39.21 2kr5 n ASP 61 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 2kr5 h LEU 62 N 10.17 -0.36 -7.00 -2.67 3.38 -1.91 -3.49 115.31 113.42 2kr5 h LEU 62 Ca 0.37 -0.15 0.25 0.00 0.09 0.00 0.00 57.88 58.44 2kr5 h LEU 62 Cb 0.83 0.09 -0.27 0.00 0.09 0.00 0.00 40.66 41.40 2kr5 h LEU 62 CO 1.38 0.10 0.97 -0.83 0.09 0.00 0.00 178.44 180.15 2kr5 s GLY 63 N -2.99 0.09 0.00 0.83 0.00 -1.26 -5.01 107.32 98.98 2kr5 s GLY 63 Ca -0.11 2.84 0.22 0.00 0.00 0.00 0.00 44.72 47.67 2kr5 s GLY 63 CO 0.39 1.09 1.72 -1.55 0.00 0.00 0.00 173.10 174.76 2kr5 n PRO 64 N 0.49 0.01 -0.22 2.90 -0.04 -1.26 -2.86 135.00 134.02 2kr5 n PRO 64 Ca 0.01 0.11 0.09 0.00 -0.04 0.00 0.00 63.50 63.67 2kr5 n PRO 64 Cb 0.59 -1.50 0.16 0.00 -0.04 0.00 0.00 33.50 32.71 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 -1.49 1.36 -2.70 0.54 1.02 -1.26 -5.03 120.64 113.08 2kr5 n GLU 65 Ca 0.06 -2.78 -0.42 0.00 -0.02 0.00 0.00 57.16 54.00 2kr5 n GLU 65 Cb 0.26 -1.53 -0.03 0.00 -0.02 0.00 0.00 31.44 30.13 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 -2.96 3.48 -0.03 -0.32 5.36 -1.13 -5.02 117.98 117.35 2kr5 s PHE 66 Ca 0.34 1.55 -0.01 0.00 -0.96 0.00 0.00 56.93 57.85 2kr5 s PHE 66 Cb 0.30 -3.19 0.03 0.00 -0.34 0.00 0.00 43.02 39.83 2kr5 s PHE 66 CO 0.00 -0.27 0.04 0.45 -1.46 0.00 0.00 175.22 173.98 2kr5 s SER 67 N 1.12 0.65 0.61 6.13 0.15 -1.26 -4.72 113.70 116.37 2kr5 s SER 67 Ca 0.47 0.04 0.34 0.00 0.70 0.00 0.00 55.95 57.50 2kr5 s SER 67 Cb -0.18 -0.14 1.98 0.00 -1.71 0.00 0.00 66.02 65.97 2kr5 s SER 67 CO 0.16 -0.18 2.28 -0.07 1.20 0.00 0.00 173.24 176.62 2kr5 h LEU 68 N 7.83 0.00 -0.49 3.45 3.38 -1.89 0.66 115.31 128.25 2kr5 h LEU 68 Ca -0.30 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.67 2kr5 h LEU 68 Cb 1.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.87 2kr5 h LEU 68 CO 0.33 0.01 0.00 0.33 0.09 0.00 0.00 178.44 179.19 2kr5 n PHE 69 N -3.61 0.72 0.00 1.13 7.35 -1.26 -2.33 117.46 119.46 2kr5 n PHE 69 Ca -0.03 0.27 0.00 0.00 -0.76 0.00 0.00 57.45 56.93 2kr5 n PHE 69 Cb 0.09 -0.94 0.00 0.00 0.35 0.00 0.00 39.48 38.98 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 -2.15 0.00 0.37 -2.13 5.41 0.13 -4.78 119.36 116.21 2kr5 n ILE 70 Ca 0.03 0.00 0.10 0.00 1.00 0.00 0.00 62.75 63.88 2kr5 n ILE 70 Cb 0.26 -0.44 0.26 0.00 -0.71 0.00 0.00 39.64 39.01 2kr5 n ILE 70 CO 0.00 0.00 0.00 0.47 0.00 0.00 0.00 176.55 177.02 2kr5 n ASP 71 N -2.34 2.89 -3.77 4.38 8.00 0.21 -4.92 116.55 120.99 2kr5 n ASP 71 Ca 0.00 -1.96 -0.09 0.00 0.71 0.00 0.00 54.79 53.45 2kr5 n ASP 71 Cb 0.43 -0.32 -0.03 0.00 -0.02 0.00 0.00 41.12 41.18 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr5 n THR 73 N -0.41 0.02 -1.85 0.00 -2.24 -1.26 -4.54 114.28 103.99 2kr5 n THR 73 Ca -0.07 0.01 -0.15 0.00 -2.27 0.00 0.00 64.05 61.56 2kr5 n THR 73 Cb 0.61 -0.17 0.10 0.00 -2.10 0.00 0.00 70.33 68.76 2kr5 n THR 73 CO 0.00 0.00 0.00 0.35 -0.57 0.00 0.00 175.07 174.85 2kr5 n THR 74 N -2.69 0.00 0.09 4.28 -2.24 -1.26 -0.82 114.28 111.63 2kr5 n THR 74 Ca 0.00 -0.67 -0.22 0.00 -2.27 0.00 0.00 64.05 60.90 2kr5 n THR 74 Cb 0.00 -1.50 -0.15 0.00 -2.10 0.00 0.00 70.33 66.58 2kr5 n THR 74 CO 0.00 0.00 0.00 0.58 -0.57 0.00 0.00 175.07 175.08 2kr5 h VAL 75 N -1.09 1.08 -0.00 2.28 2.07 -1.43 -3.22 116.25 115.93 2kr5 h VAL 75 Ca -0.22 -2.64 -0.02 0.00 0.82 0.00 0.00 66.70 64.64 2kr5 h VAL 75 Cb 0.67 2.83 -0.00 0.00 -1.52 0.00 0.00 31.29 33.27 2kr5 h VAL 75 CO 0.18 0.84 -0.09 -0.09 0.02 0.00 0.00 177.57 178.43 2kr5 h ARG 76 N 0.11 0.00 -0.36 1.57 2.43 -1.75 -1.00 114.38 115.38 2kr5 h ARG 76 Ca -0.29 -0.00 0.07 0.00 -0.81 0.00 0.00 59.98 58.95 2kr5 h ARG 76 Cb 2.09 -0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 31.63 2kr5 h ARG 76 CO 0.20 0.09 0.25 0.00 -1.51 0.00 0.00 179.97 179.00 2kr5 h ALA 77 N 1.91 2.12 -0.06 2.80 0.00 -1.84 0.13 119.26 124.32 2kr5 h ALA 77 Ca -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 2kr5 h ALA 77 Cb 0.17 -0.03 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 2kr5 h ALA 77 CO 0.01 -0.20 -0.08 1.25 0.00 0.00 0.00 179.25 180.23 2kr5 h LEU 78 N 0.17 0.17 -0.18 0.00 6.46 -1.29 -2.50 115.31 118.14 2kr5 h LEU 78 Ca 0.17 -0.52 0.05 0.00 -0.12 0.00 0.00 57.88 57.46 2kr5 h LEU 78 Cb 0.44 -0.05 -0.07 0.00 -0.73 0.00 0.00 40.66 40.25 2kr5 h LEU 78 CO -0.03 0.66 -0.33 0.11 -0.62 0.00 0.00 178.44 178.23 2kr5 h LYS 79 N -0.31 -0.36 -0.46 1.25 1.79 -1.02 -1.29 116.57 116.17 2kr5 h LYS 79 Ca 0.01 0.02 0.09 0.00 -2.18 0.00 0.00 60.65 58.59 2kr5 h LYS 79 Cb 0.62 0.08 -0.08 0.00 -1.58 0.00 0.00 32.23 31.27 2kr5 h LYS 79 CO 0.02 -0.24 -0.07 0.22 -1.08 0.00 0.00 179.45 178.30 2kr5 h ASP 80 N -0.37 -0.33 -0.56 0.86 3.58 -0.85 -2.33 116.42 116.42 2kr5 h ASP 80 Ca 0.11 0.13 -0.02 0.00 0.42 0.00 0.00 57.03 57.67 2kr5 h ASP 80 Cb 0.55 0.25 -0.03 0.00 1.72 0.00 0.00 39.33 41.82 2kr5 h ASP 80 CO -0.39 -0.12 0.29 0.15 -2.88 0.00 0.00 179.24 176.29 2kr5 h PHE 81 N 0.04 0.81 -0.31 0.28 3.57 -0.88 0.41 116.94 120.86 2kr5 h PHE 81 Ca 0.23 -0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.68 2kr5 h PHE 81 Cb 0.34 -0.26 -0.01 0.00 2.79 0.00 0.00 35.95 38.81 2kr5 h PHE 81 CO -0.35 0.59 0.09 0.52 -2.23 0.00 0.00 178.31 176.93 2kr5 h MET 82 N 0.82 0.49 0.14 1.11 2.86 -0.69 -3.23 114.93 116.42 2kr5 h MET 82 Ca 0.21 -0.11 -0.35 0.00 -2.06 0.00 0.00 59.70 57.39 2kr5 h MET 82 Cb 0.08 -0.07 -0.01 0.00 0.06 0.00 0.00 31.60 31.66 2kr5 h MET 82 CO -0.03 0.54 -1.84 -0.07 1.06 0.00 0.00 176.91 176.57 2kr5 h LEU 83 N 0.35 0.46 0.00 1.22 4.07 -1.50 0.16 115.31 120.06 2kr5 h LEU 83 Ca 0.10 -0.84 0.00 0.00 0.08 0.00 0.00 57.88 57.22 2kr5 h LEU 83 Cb 0.26 -0.15 0.00 0.00 1.08 0.00 0.00 40.66 41.85 2kr5 h LEU 83 CO -0.00 1.73 0.00 0.61 -1.08 0.00 0.00 178.44 179.70 2kr5 n GLY 84 N 1.88 4.15 1.85 0.83 0.00 0.13 -3.51 105.19 110.52 2kr5 n GLY 84 Ca -0.27 -0.67 -0.05 0.00 0.00 0.00 0.00 46.02 45.04 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 4.17 -1.07 1.61 7.64 -1.22 -4.06 113.62 120.68 2kr5 n SER 85 Ca 0.00 -2.19 -0.01 0.00 1.01 0.00 0.00 58.87 57.68 2kr5 n SER 85 Cb 0.00 -1.00 0.14 0.00 -1.01 0.00 0.00 64.21 62.34 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 2.10 4.85 3.24 0.23 0.00 -1.26 -4.97 105.19 109.38 2kr5 n GLY 86 Ca 0.17 -1.54 -0.38 0.00 0.00 0.00 0.00 46.02 44.27 2kr5 n GLY 86 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kr5 s ASP 87 N -3.20 5.43 0.20 1.61 -1.08 -1.26 -4.98 116.67 113.39 2kr5 s ASP 87 Ca 0.40 -1.44 0.00 0.00 -0.52 0.00 0.00 52.55 50.99 2kr5 s ASP 87 Cb 0.38 -1.91 0.00 0.00 -1.46 0.00 0.00 42.92 39.93 2kr5 s ASP 87 CO -0.06 -0.45 0.00 0.00 0.52 0.00 0.00 175.17 175.19 2kr5 n ALA 88 N 4.82 -1.10 -1.04 3.66 0.00 -1.26 -5.22 120.51 120.36 2kr5 n ALA 88 Ca -0.10 0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.51 2kr5 n ALA 88 Cb 0.43 -0.83 0.00 0.00 0.00 0.00 0.00 19.45 19.05 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91