#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr5 n MET 2 N 0.00 -2.67 -3.78 0.00 0.00 -1.26 -5.08 117.12 104.33 2kr5 n MET 2 Ca 0.00 2.24 -0.13 0.00 -0.00 0.00 0.00 57.70 59.82 2kr5 n MET 2 Cb 0.00 -4.17 -0.12 0.00 0.00 0.00 0.00 33.22 28.93 2kr5 n MET 2 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175.97 175.97 2kr5 s ALA 3 N -1.09 -0.53 -0.27 -5.12 0.00 -1.26 -5.10 121.76 108.38 2kr5 s ALA 3 Ca -0.03 0.72 -0.04 0.00 0.00 0.00 0.00 51.96 52.62 2kr5 s ALA 3 Cb 0.00 -0.44 0.15 0.00 0.00 0.00 0.00 23.12 22.84 2kr5 s ALA 3 CO 0.57 -0.13 0.53 0.21 0.00 0.00 0.00 175.76 176.94 2kr5 s LYS 4 N 0.48 0.48 0.74 0.00 2.47 -1.26 -5.06 119.74 117.59 2kr5 s LYS 4 Ca -0.03 0.96 0.00 0.00 -1.56 0.00 0.00 55.97 55.34 2kr5 s LYS 4 Cb -0.04 0.31 0.00 0.00 -1.46 0.00 0.00 37.83 36.64 2kr5 s LYS 4 CO -0.02 -0.51 0.00 0.41 0.16 0.00 0.00 175.35 175.39 2kr5 n GLY 5 N 5.41 1.08 0.54 5.54 0.00 -1.26 -4.43 105.19 112.08 2kr5 n GLY 5 Ca -0.04 -0.71 0.00 0.00 0.00 0.00 0.00 46.02 45.26 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 -0.55 1.61 0.31 -1.26 -5.12 118.33 113.32 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 -0.78 0.00 0.00 -0.91 0.00 0.00 33.84 32.15 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 3.70 -0.98 3.66 2.92 0.00 0.27 -5.02 105.19 109.75 2kr5 n GLY 7 Ca 0.00 -0.65 -0.24 0.00 0.00 0.00 0.00 46.02 45.13 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 3.55 0.74 1.61 -7.23 -1.18 -4.92 120.40 112.97 2kr5 s VAL 8 Ca 0.00 -1.79 -0.06 0.00 -1.81 0.00 0.00 61.98 58.32 2kr5 s VAL 8 Cb 0.00 -2.88 0.16 0.00 0.56 0.00 0.00 36.38 34.22 2kr5 s VAL 8 CO 0.00 -0.32 1.01 -1.54 -0.31 0.00 0.00 175.10 173.93 2kr5 n SER 9 N -0.76 0.72 0.16 4.85 3.41 -1.26 -4.75 113.62 115.99 2kr5 n SER 9 Ca -0.07 -1.76 0.01 0.00 -0.26 0.00 0.00 58.87 56.79 2kr5 n SER 9 Cb 0.58 -0.71 0.31 0.00 -0.26 0.00 0.00 64.21 64.13 2kr5 n SER 9 CO 0.00 0.00 0.00 -1.13 -0.16 0.00 0.00 175.04 173.75 2kr5 h ASN 10 N -0.96 0.04 -0.66 4.04 -0.00 -2.00 -0.99 115.58 115.04 2kr5 h ASN 10 Ca -0.33 -0.01 -0.06 0.00 -0.00 0.00 0.00 56.30 55.90 2kr5 h ASN 10 Cb 1.06 -0.01 -0.03 0.00 -0.00 0.00 0.00 38.32 39.35 2kr5 h ASN 10 CO 0.29 0.45 0.18 -0.08 -0.00 0.00 0.00 177.43 178.27 2kr5 h GLU 11 N 0.03 1.04 0.00 6.67 4.81 -1.98 0.21 114.58 125.36 2kr5 h GLU 11 Ca -0.00 -0.24 -0.10 0.00 -0.13 0.00 0.00 59.36 58.89 2kr5 h GLU 11 Cb 0.75 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.97 2kr5 h GLU 11 CO 0.06 0.93 -0.47 0.87 -0.73 0.00 0.00 179.01 179.66 2kr5 h LYS 12 N 0.97 0.00 0.00 1.92 1.57 -1.81 -1.37 116.57 117.85 2kr5 h LYS 12 Ca 0.21 0.00 -0.05 0.00 -1.87 0.00 0.00 60.65 58.93 2kr5 h LYS 12 Cb 0.34 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.64 2kr5 h LYS 12 CO -0.00 0.47 -0.26 1.25 -0.57 0.00 0.00 179.45 180.34 2kr5 h LEU 13 N 0.00 0.00 -0.08 2.94 5.85 -0.71 -2.66 115.31 120.65 2kr5 h LEU 13 Ca -0.00 0.00 -0.14 0.00 0.84 0.00 0.00 57.88 58.57 2kr5 h LEU 13 Cb 1.08 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 42.09 2kr5 h LEU 13 CO 0.06 0.26 -0.69 -0.78 -0.34 0.00 0.00 178.44 176.96 2kr5 h ASP 14 N 0.00 0.00 1.07 1.25 1.82 0.09 -3.31 116.42 117.33 2kr5 h ASP 14 Ca -0.00 0.00 -0.16 0.00 -0.39 0.00 0.00 57.03 56.47 2kr5 h ASP 14 Cb 1.01 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 41.00 2kr5 h ASP 14 CO 0.03 0.69 -0.99 0.00 -1.61 0.00 0.00 179.24 177.36 2kr5 h ALA 15 N 1.31 0.61 -0.14 -0.78 0.00 -1.13 -3.34 119.26 115.79 2kr5 h ALA 15 Ca -0.01 -0.76 -0.11 0.00 0.00 0.00 0.00 54.91 54.04 2kr5 h ALA 15 Cb 1.49 0.06 0.00 0.00 0.00 0.00 0.00 17.79 19.35 2kr5 h ALA 15 CO 0.09 0.93 -0.33 -0.24 0.00 0.00 0.00 179.25 179.70 2kr5 h VAL 16 N 0.00 1.36 -0.43 0.00 3.04 -1.56 -3.26 116.25 115.40 2kr5 h VAL 16 Ca -0.08 -1.61 -0.00 0.00 -1.01 0.00 0.00 66.70 64.00 2kr5 h VAL 16 Cb 1.58 2.03 -0.02 0.00 -2.01 0.00 0.00 31.29 32.88 2kr5 h VAL 16 CO 0.07 0.48 0.26 0.24 -1.01 0.00 0.00 177.57 177.62 2kr5 h MET 17 N 0.08 0.57 0.00 4.17 2.07 -1.68 -0.19 114.93 119.95 2kr5 h MET 17 Ca -0.00 -0.04 -0.10 0.00 -2.07 0.00 0.00 59.70 57.49 2kr5 h MET 17 Cb 0.94 -0.12 -0.01 0.00 -1.87 0.00 0.00 31.60 30.53 2kr5 h MET 17 CO 0.07 0.40 -0.46 0.07 1.07 0.00 0.00 176.91 178.07 2kr5 h ARG 18 N 0.59 0.00 0.21 1.72 0.11 -1.69 0.50 114.38 115.81 2kr5 h ARG 18 Ca 0.16 0.00 -0.32 0.00 0.10 0.00 0.00 59.98 59.91 2kr5 h ARG 18 Cb -0.03 0.00 0.03 0.00 1.11 0.00 0.00 29.97 31.09 2kr5 h ARG 18 CO -0.03 0.46 -1.39 0.28 0.10 0.00 0.00 179.97 179.38 2kr5 h VAL 19 N 0.00 1.31 -0.10 0.08 2.07 -1.21 -2.92 116.25 115.48 2kr5 h VAL 19 Ca -0.00 -2.68 0.00 0.00 0.82 0.00 0.00 66.70 64.84 2kr5 h VAL 19 Cb 0.83 2.94 -0.01 0.00 -1.52 0.00 0.00 31.29 33.53 2kr5 h VAL 19 CO 0.06 0.80 0.06 0.58 0.02 0.00 0.00 177.57 179.09 2kr5 h VAL 20 N 0.18 1.02 -0.46 2.57 2.07 -0.86 -2.64 116.25 118.12 2kr5 h VAL 20 Ca -0.22 -0.04 0.07 0.00 0.82 0.00 0.00 66.70 67.32 2kr5 h VAL 20 Cb 2.08 0.88 -0.06 0.00 -1.52 0.00 0.00 31.29 32.67 2kr5 h VAL 20 CO 0.26 0.02 0.13 0.28 0.02 0.00 0.00 177.57 178.29 2kr5 h SER 21 N 0.13 0.10 -0.45 0.57 0.02 -0.94 0.24 113.55 113.22 2kr5 h SER 21 Ca 0.04 0.07 0.04 0.00 -0.84 0.00 0.00 61.79 61.10 2kr5 h SER 21 Cb -0.01 0.07 -0.04 0.00 0.14 0.00 0.00 62.40 62.56 2kr5 h SER 21 CO -0.01 0.09 0.21 -0.33 -1.14 0.00 0.00 176.83 175.64 2kr5 h GLU 22 N 0.29 0.41 0.09 3.45 4.39 -1.35 0.37 114.58 122.22 2kr5 h GLU 22 Ca 0.23 -0.02 -0.25 0.00 0.34 0.00 0.00 59.36 59.65 2kr5 h GLU 22 Cb 0.26 -0.09 -0.01 0.00 -0.10 0.00 0.00 28.75 28.81 2kr5 h GLU 22 CO -0.26 0.27 -1.15 0.93 -1.16 0.00 0.00 179.01 177.64 2kr5 h GLU 23 N 0.42 0.20 0.18 2.33 4.39 -1.10 -3.34 114.58 117.66 2kr5 h GLU 23 Ca 0.20 -0.33 -0.25 0.00 0.34 0.00 0.00 59.36 59.32 2kr5 h GLU 23 Cb 0.12 0.12 0.03 0.00 -0.10 0.00 0.00 28.75 28.92 2kr5 h GLU 23 CO -0.15 1.15 -1.12 0.66 -1.16 0.00 0.00 179.01 178.38 2kr5 h SER 24 N 0.06 0.60 0.00 1.42 4.64 -0.40 -3.49 113.55 116.38 2kr5 h SER 24 Ca -0.09 -0.93 0.00 0.00 -0.47 0.00 0.00 61.79 60.29 2kr5 h SER 24 Cb 1.89 -0.19 0.00 0.00 -0.31 0.00 0.00 62.40 63.78 2kr5 h SER 24 CO 0.18 1.54 0.00 0.61 -0.87 0.00 0.00 176.83 178.29 2kr5 n GLY 25 N 1.70 1.04 3.60 -0.77 0.00 0.13 -4.94 105.19 105.95 2kr5 n GLY 25 Ca -0.16 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.50 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 -2.00 4.89 0.49 -0.61 1.01 -1.16 -5.04 121.20 118.77 2kr5 s ILE 26 Ca 0.00 0.01 -0.23 0.00 0.00 0.00 0.00 60.65 60.43 2kr5 s ILE 26 Cb 0.00 -3.25 -0.08 0.00 0.01 0.00 0.00 42.46 39.14 2kr5 s ILE 26 CO 0.00 0.39 1.18 0.00 0.00 0.00 0.00 174.94 176.50 2kr5 n ALA 27 N 4.13 0.91 -0.28 9.38 0.00 -1.26 -4.46 120.51 128.93 2kr5 n ALA 27 Ca -0.16 0.17 0.10 0.00 0.00 0.00 0.00 53.44 53.55 2kr5 n ALA 27 Cb 0.52 -2.22 0.25 0.00 0.00 0.00 0.00 19.45 18.00 2kr5 n ALA 27 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.50 178.75 2kr5 h LEU 28 N 1.50 0.22 -0.04 0.00 7.12 -1.93 0.34 115.31 122.52 2kr5 h LEU 28 Ca -0.48 0.15 0.00 0.00 0.13 0.00 0.00 57.88 57.68 2kr5 h LEU 28 Cb 1.32 0.15 0.00 0.00 -0.53 0.00 0.00 40.66 41.60 2kr5 h LEU 28 CO 0.57 0.00 0.00 -0.62 -0.13 0.00 0.00 178.44 178.26 2kr5 n GLU 29 N -5.08 0.03 -0.00 1.25 1.02 -1.26 -1.69 120.64 114.92 2kr5 n GLU 29 Ca 0.19 0.12 0.06 0.00 -0.02 0.00 0.00 57.16 57.50 2kr5 n GLU 29 Cb 0.56 -1.55 -0.07 0.00 -0.02 0.00 0.00 31.44 30.36 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 -1.61 2.64 -2.53 3.49 -0.58 0.26 -4.87 120.64 117.44 2kr5 n GLU 30 Ca 0.06 -0.01 -0.41 0.00 -0.42 0.00 0.00 57.16 56.38 2kr5 n GLU 30 Cb 0.29 -1.12 -0.03 0.00 -0.57 0.00 0.00 31.44 30.01 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 -2.68 3.25 0.31 -4.62 2.96 0.93 -4.91 118.68 113.91 2kr5 s LEU 31 Ca 0.04 -0.66 0.10 0.00 -0.22 0.00 0.00 54.13 53.39 2kr5 s LEU 31 Cb 0.10 -2.56 -0.05 0.00 0.50 0.00 0.00 46.19 44.17 2kr5 s LEU 31 CO 0.53 -1.79 -0.06 0.42 -1.32 0.00 0.00 176.35 174.13 2kr5 s THR 32 N 5.74 2.75 -1.65 3.68 -4.23 -1.26 -4.95 115.64 115.72 2kr5 s THR 32 Ca 0.39 -2.10 0.23 0.00 -1.18 0.00 0.00 61.69 59.03 2kr5 s THR 32 Cb -0.06 -2.66 0.49 0.00 1.34 0.00 0.00 72.50 71.61 2kr5 s THR 32 CO 0.09 -0.30 1.73 0.47 -0.54 0.00 0.00 174.62 176.08 2kr5 n ASP 33 N -0.84 0.00 0.21 3.99 8.00 -1.26 -2.09 116.55 124.57 2kr5 n ASP 33 Ca -0.05 -0.29 0.12 0.00 0.71 0.00 0.00 54.79 55.27 2kr5 n ASP 33 Cb 0.61 -0.18 0.16 0.00 -0.02 0.00 0.00 41.12 41.69 2kr5 n ASP 33 CO 0.00 0.00 0.00 -0.78 -0.39 0.00 0.00 177.20 176.03 2kr5 h ASP 34 N 0.00 0.00 -4.26 -2.24 3.58 -1.96 -3.36 116.42 108.19 2kr5 h ASP 34 Ca 0.00 0.00 -0.51 0.00 0.42 0.00 0.00 57.03 56.94 2kr5 h ASP 34 Cb 0.13 0.00 0.11 0.00 1.72 0.00 0.00 39.33 41.29 2kr5 h ASP 34 CO 0.00 0.02 0.35 -0.44 -2.88 0.00 0.00 179.24 176.30 2kr5 s SER 35 N -6.20 5.00 -0.11 2.28 0.01 -0.89 -4.94 113.70 108.86 2kr5 s SER 35 Ca 0.07 1.87 0.02 0.00 1.31 0.00 0.00 55.95 59.22 2kr5 s SER 35 Cb 0.05 -2.53 0.01 0.00 0.21 0.00 0.00 66.02 63.76 2kr5 s SER 35 CO 0.68 -1.70 -0.17 0.21 0.41 0.00 0.00 173.24 172.67 2kr5 s ASN 36 N -3.03 2.52 0.11 2.44 3.84 -1.26 -2.36 114.94 117.19 2kr5 s ASN 36 Ca 0.63 -0.45 -0.25 0.00 0.21 0.00 0.00 52.86 53.00 2kr5 s ASN 36 Cb -0.18 -1.14 -0.10 0.00 -0.55 0.00 0.00 41.25 39.28 2kr5 s ASN 36 CO 0.48 0.04 1.67 -0.26 -2.79 0.00 0.00 177.10 176.24 2kr5 h PHE 37 N 7.31 -0.43 0.00 0.43 0.04 -0.77 0.30 116.94 123.82 2kr5 h PHE 37 Ca -0.30 0.01 -0.03 0.00 2.80 0.00 0.00 57.97 60.45 2kr5 h PHE 37 Cb 1.18 0.18 -0.00 0.00 2.20 0.00 0.00 35.95 39.51 2kr5 h PHE 37 CO 0.48 -0.25 -0.13 0.00 -0.60 0.00 0.00 178.31 177.81 2kr5 h ALA 38 N 0.52 1.07 0.00 2.45 0.00 -1.84 -1.04 119.26 120.42 2kr5 h ALA 38 Ca 0.02 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.82 2kr5 h ALA 38 Cb 0.34 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.11 2kr5 h ALA 38 CO -0.09 0.16 -0.28 0.22 0.00 0.00 0.00 179.25 179.26 2kr5 h ASP 39 N 0.00 0.00 -0.13 0.00 3.58 -1.72 -3.28 116.42 114.87 2kr5 h ASP 39 Ca -0.00 -0.07 0.00 0.00 0.42 0.00 0.00 57.03 57.38 2kr5 h ASP 39 Cb 0.55 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.60 2kr5 h ASP 39 CO 0.02 0.04 0.00 0.23 -2.88 0.00 0.00 179.24 176.64 2kr5 n MET 40 N -2.37 2.19 -0.77 0.28 2.81 0.04 -4.95 117.12 114.34 2kr5 n MET 40 Ca 0.04 -1.94 0.00 0.00 -1.81 0.00 0.00 57.70 53.99 2kr5 n MET 40 Cb 0.46 -1.44 0.00 0.00 -0.71 0.00 0.00 33.22 31.52 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 1.29 1.03 3.59 3.03 0.00 -1.04 -4.99 105.19 108.10 2kr5 n GLY 41 Ca 0.14 -0.46 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 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 3.65 0.69 -0.61 -1.09 -0.68 -4.99 121.20 116.18 2kr5 s ILE 42 Ca 0.00 0.62 -0.11 0.00 -2.23 0.00 0.00 60.65 58.93 2kr5 s ILE 42 Cb 0.00 -4.01 0.01 0.00 -1.58 0.00 0.00 42.46 36.88 2kr5 s ILE 42 CO 0.00 -0.73 1.06 -1.81 -1.23 0.00 0.00 174.94 172.23 2kr5 s ASP 43 N 5.37 5.37 0.29 3.58 1.01 -1.26 -4.71 116.67 126.32 2kr5 s ASP 43 Ca 0.67 1.63 0.02 0.00 0.71 0.00 0.00 52.55 55.58 2kr5 s ASP 43 Cb -0.16 -2.50 0.56 0.00 1.01 0.00 0.00 42.92 41.83 2kr5 s ASP 43 CO 0.30 -1.45 1.85 -1.28 0.21 0.00 0.00 175.17 174.80 2kr5 h SER 44 N -0.68 0.92 0.12 0.27 0.87 -1.96 0.37 113.55 113.45 2kr5 h SER 44 Ca -0.44 0.04 0.01 0.00 -1.23 0.00 0.00 61.79 60.17 2kr5 h SER 44 Cb 1.21 -0.15 -0.02 0.00 -0.44 0.00 0.00 62.40 63.00 2kr5 h SER 44 CO 0.57 0.50 -0.18 0.25 -0.53 0.00 0.00 176.83 177.44 2kr5 h LEU 45 N 0.99 -0.50 -0.37 2.23 7.12 -2.00 -1.90 115.31 120.89 2kr5 h LEU 45 Ca 0.48 0.06 -0.09 0.00 0.13 0.00 0.00 57.88 58.45 2kr5 h LEU 45 Cb 0.45 0.19 -0.01 0.00 -0.53 0.00 0.00 40.66 40.76 2kr5 h LEU 45 CO -0.24 -0.26 -0.13 -1.28 -0.13 0.00 0.00 178.44 176.39 2kr5 h SER 46 N -0.36 0.75 -0.39 1.25 0.87 -1.65 -2.15 113.55 111.88 2kr5 h SER 46 Ca 0.02 -0.39 -0.01 0.00 -1.23 0.00 0.00 61.79 60.19 2kr5 h SER 46 Cb 0.37 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.10 2kr5 h SER 46 CO -0.09 0.97 0.23 0.77 -0.53 0.00 0.00 176.83 178.18 2kr5 h SER 47 N 0.53 0.49 0.07 6.23 4.64 -0.24 0.22 113.55 125.50 2kr5 h SER 47 Ca 0.09 -0.03 -0.19 0.00 -0.47 0.00 0.00 61.79 61.19 2kr5 h SER 47 Cb 0.66 -0.12 -0.00 0.00 -0.31 0.00 0.00 62.40 62.63 2kr5 h SER 47 CO 0.05 0.39 -0.68 -0.03 -0.87 0.00 0.00 176.83 175.69 2kr5 h MET 48 N 0.56 0.56 -0.31 4.77 -1.53 -1.17 -2.94 114.93 114.87 2kr5 h MET 48 Ca 0.15 -0.42 -0.15 0.00 -3.44 0.00 0.00 59.70 55.84 2kr5 h MET 48 Cb 0.01 0.08 -0.00 0.00 -0.55 0.00 0.00 31.60 31.13 2kr5 h MET 48 CO -0.03 1.04 -0.39 0.28 0.14 0.00 0.00 176.91 177.95 2kr5 h VAL 49 N 0.40 1.29 0.19 -5.77 2.07 -0.46 -0.45 116.25 113.52 2kr5 h VAL 49 Ca -0.02 -1.57 0.01 0.00 0.82 0.00 0.00 66.70 65.94 2kr5 h VAL 49 Cb 1.26 1.56 -0.03 0.00 -1.52 0.00 0.00 31.29 32.55 2kr5 h VAL 49 CO 0.13 0.51 -0.32 0.40 0.02 0.00 0.00 177.57 178.31 2kr5 h ILE 50 N 0.59 0.33 0.00 4.57 2.04 -0.66 0.37 117.51 124.76 2kr5 h ILE 50 Ca 0.04 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.87 2kr5 h ILE 50 Cb 0.99 0.33 -0.00 0.00 -0.74 0.00 0.00 36.82 37.39 2kr5 h ILE 50 CO 0.09 0.00 -0.12 1.23 0.00 0.00 0.00 178.15 179.35 2kr5 h GLY 51 N -0.58 0.00 0.97 5.37 0.00 -1.48 -1.44 103.07 105.90 2kr5 h GLY 51 Ca 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.23 2kr5 h GLY 51 CO -0.14 0.00 -0.24 1.76 0.00 0.00 0.00 176.54 177.92 2kr5 h SER 52 N 0.00 0.75 0.79 0.19 0.02 -0.22 -2.99 113.55 112.09 2kr5 h SER 52 Ca -0.00 -0.45 -0.02 0.00 -0.84 0.00 0.00 61.79 60.48 2kr5 h SER 52 Cb 0.23 -0.21 -0.00 0.00 0.14 0.00 0.00 62.40 62.56 2kr5 h SER 52 CO 0.02 1.04 -0.11 0.03 -1.14 0.00 0.00 176.83 176.66 2kr5 h ARG 53 N 0.47 0.00 -0.84 3.45 3.08 0.61 0.27 114.38 121.41 2kr5 h ARG 53 Ca 0.06 0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.16 2kr5 h ARG 53 Cb 0.80 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.79 2kr5 h ARG 53 CO 0.06 0.11 0.52 0.74 -1.07 0.00 0.00 179.97 180.34 2kr5 h PHE 54 N 0.00 0.97 0.00 3.04 0.04 -1.14 0.34 116.94 120.19 2kr5 h PHE 54 Ca -0.00 0.03 -0.12 0.00 2.80 0.00 0.00 57.97 60.67 2kr5 h PHE 54 Cb 0.54 -0.31 -0.02 0.00 2.20 0.00 0.00 35.95 38.36 2kr5 h PHE 54 CO 0.00 0.51 -0.66 0.00 -0.60 0.00 0.00 178.31 177.55 2kr5 h ARG 55 N 0.97 0.00 0.09 1.51 3.08 -1.14 0.72 114.38 119.61 2kr5 h ARG 55 Ca 0.36 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.41 2kr5 h ARG 55 Cb 0.14 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.19 2kr5 h ARG 55 CO -0.16 0.53 -0.04 1.49 -1.07 0.00 0.00 179.97 180.72 2kr5 h GLU 56 N 0.00 -0.11 0.14 0.04 4.81 -0.28 -3.25 114.58 115.94 2kr5 h GLU 56 Ca -0.02 0.01 -0.33 0.00 -0.13 0.00 0.00 59.36 58.89 2kr5 h GLU 56 Cb 1.45 0.03 -0.00 0.00 0.63 0.00 0.00 28.75 30.85 2kr5 h GLU 56 CO 0.07 -0.07 -1.70 0.22 -0.73 0.00 0.00 179.01 176.79 2kr5 h ASP 57 N -0.75 0.46 0.11 1.04 3.58 -0.52 -3.40 116.42 116.94 2kr5 h ASP 57 Ca -0.01 -0.90 -0.36 0.00 0.42 0.00 0.00 57.03 56.18 2kr5 h ASP 57 Cb 0.09 -0.15 -0.02 0.00 1.72 0.00 0.00 39.33 40.97 2kr5 h ASP 57 CO 0.02 1.75 -1.99 0.18 -2.88 0.00 0.00 179.24 176.32 2kr5 n LEU 58 N -3.70 2.62 0.00 2.28 4.32 -1.09 -5.00 117.00 116.42 2kr5 n LEU 58 Ca -0.27 0.20 0.00 0.00 -0.02 0.00 0.00 56.01 55.92 2kr5 n LEU 58 Cb 1.00 -1.10 0.00 0.00 -1.62 0.00 0.00 43.42 41.70 2kr5 n LEU 58 CO 0.44 0.83 0.00 0.61 -1.22 0.00 0.00 177.39 178.05 2kr5 n GLY 59 N 1.98 1.51 3.58 -0.72 0.00 0.22 -4.98 105.19 106.77 2kr5 n GLY 59 Ca -0.33 -0.20 -0.43 0.00 0.00 0.00 0.00 46.02 45.06 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 0.00 3.58 -1.27 0.99 1.43 0.60 -4.87 118.68 119.13 2kr5 s LEU 60 Ca 0.00 0.17 -0.15 0.00 -1.03 0.00 0.00 54.13 53.12 2kr5 s LEU 60 Cb 0.00 -3.25 0.12 0.00 0.03 0.00 0.00 46.19 43.09 2kr5 s LEU 60 CO 0.00 -1.38 1.66 -0.90 0.23 0.00 0.00 176.35 175.96 2kr5 n ASP 61 N 8.13 5.00 0.00 2.29 5.75 -1.26 -3.81 116.55 132.65 2kr5 n ASP 61 Ca 0.09 -2.95 0.00 0.00 -0.01 0.00 0.00 54.79 51.92 2kr5 n ASP 61 Cb 0.49 -1.65 0.00 0.00 -1.03 0.00 0.00 41.12 38.92 2kr5 n ASP 61 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 2kr5 n LEU 62 N 6.84 0.75 0.00 -2.12 4.77 -1.26 -5.09 117.00 120.89 2kr5 n LEU 62 Ca 0.44 0.30 0.00 0.00 -0.03 0.00 0.00 56.01 56.71 2kr5 n LEU 62 Cb 0.44 -0.35 0.00 0.00 -2.33 0.00 0.00 43.42 41.17 2kr5 n LEU 62 CO 0.72 -0.35 0.00 0.61 -1.33 0.00 0.00 177.39 177.04 2kr5 n GLY 63 N 2.09 0.98 0.13 -0.72 0.00 -1.26 -5.04 105.19 101.37 2kr5 n GLY 63 Ca 0.00 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.49 2kr5 n GLY 63 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kr5 h PRO 64 N 0.00 0.00 -0.86 1.61 0.13 -2.00 -3.29 132.00 127.59 2kr5 h PRO 64 Ca 0.00 0.00 -0.31 0.00 -0.87 0.00 0.00 66.00 64.82 2kr5 h PRO 64 Cb 0.00 0.00 -0.19 0.00 0.13 0.00 0.00 31.00 30.94 2kr5 h PRO 64 CO 0.00 0.62 0.40 0.39 -0.23 0.00 0.00 178.00 179.18 2kr5 n GLU 65 N -3.33 3.07 -3.15 0.86 4.71 -1.26 -4.90 120.64 116.64 2kr5 n GLU 65 Ca 0.01 -2.87 -0.42 0.00 -0.01 0.00 0.00 57.16 53.87 2kr5 n GLU 65 Cb 0.75 -2.15 -0.07 0.00 -1.01 0.00 0.00 31.44 28.96 2kr5 n GLU 65 CO 0.00 0.00 0.00 0.12 0.09 0.00 0.00 177.13 177.34 2kr5 s PHE 66 N -2.93 3.12 -0.08 -0.32 5.36 -1.24 -5.01 117.98 116.87 2kr5 s PHE 66 Ca 0.53 0.11 0.00 0.00 -0.96 0.00 0.00 56.93 56.60 2kr5 s PHE 66 Cb 0.43 -3.17 0.02 0.00 -0.34 0.00 0.00 43.02 39.96 2kr5 s PHE 66 CO 0.12 -0.72 -0.05 0.45 -1.46 0.00 0.00 175.22 173.56 2kr5 s SER 67 N 1.88 1.63 0.42 6.13 0.15 -1.26 -4.68 113.70 117.96 2kr5 s SER 67 Ca 0.22 -0.19 0.29 0.00 0.70 0.00 0.00 55.95 56.96 2kr5 s SER 67 Cb -0.15 -0.62 1.51 0.00 -1.71 0.00 0.00 66.02 65.06 2kr5 s SER 67 CO 0.16 -0.10 1.88 -0.07 1.20 0.00 0.00 173.24 176.31 2kr5 h LEU 68 N 7.80 0.00 -0.47 3.45 3.38 -1.91 0.33 115.31 127.89 2kr5 h LEU 68 Ca -0.29 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.68 2kr5 h LEU 68 Cb 1.14 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.89 2kr5 h LEU 68 CO 0.39 0.00 0.00 0.15 0.09 0.00 0.00 178.44 179.07 2kr5 h PHE 69 N 0.00 0.00 0.00 1.13 3.57 -1.86 -2.95 116.94 116.84 2kr5 h PHE 69 Ca 0.00 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.50 2kr5 h PHE 69 Cb 0.06 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.80 2kr5 h PHE 69 CO 0.00 0.00 -0.50 -0.89 -2.23 0.00 0.00 178.31 174.69 2kr5 n ILE 70 N -2.31 0.00 0.84 1.41 5.41 -0.27 -4.81 119.36 119.63 2kr5 n ILE 70 Ca 0.03 0.00 0.09 0.00 1.00 0.00 0.00 62.75 63.88 2kr5 n ILE 70 Cb 0.31 -0.35 0.28 0.00 -0.71 0.00 0.00 39.64 39.16 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 -1.68 2.20 -3.58 4.38 8.00 0.10 -4.91 116.55 121.06 2kr5 n ASP 71 Ca 0.00 -1.87 -0.10 0.00 0.71 0.00 0.00 54.79 53.52 2kr5 n ASP 71 Cb 0.25 -0.20 -0.02 0.00 -0.02 0.00 0.00 41.12 41.12 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 -0.38 0.00 -2.17 0.00 -2.24 -1.26 -4.54 114.28 103.69 2kr5 n THR 73 Ca -0.13 0.00 -0.26 0.00 -2.27 0.00 0.00 64.05 61.39 2kr5 n THR 73 Cb 0.63 -0.22 0.17 0.00 -2.10 0.00 0.00 70.33 68.81 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 -2.10 0.00 0.14 4.28 -2.24 -1.26 -0.10 114.28 112.99 2kr5 n THR 74 Ca 0.00 -1.18 -0.24 0.00 -2.27 0.00 0.00 64.05 60.36 2kr5 n THR 74 Cb 0.00 -1.28 -0.16 0.00 -2.10 0.00 0.00 70.33 66.79 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 -1.30 1.28 -0.02 2.28 2.07 -1.66 -3.13 116.25 115.78 2kr5 h VAL 75 Ca -0.38 -2.67 -0.00 0.00 0.82 0.00 0.00 66.70 64.47 2kr5 h VAL 75 Cb 1.16 3.00 -0.00 0.00 -1.52 0.00 0.00 31.29 33.93 2kr5 h VAL 75 CO 0.31 0.80 -0.00 -0.09 0.02 0.00 0.00 177.57 178.61 2kr5 h ARG 76 N 0.17 0.03 -0.34 1.57 9.65 -1.84 -1.25 114.38 122.37 2kr5 h ARG 76 Ca -0.25 -0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.62 2kr5 h ARG 76 Cb 2.14 -0.01 -0.02 0.00 -1.39 0.00 0.00 29.97 30.69 2kr5 h ARG 76 CO 0.27 0.04 0.17 0.00 2.80 0.00 0.00 179.97 183.25 2kr5 h ALA 77 N 1.97 1.66 0.05 2.80 0.00 -1.89 0.11 119.26 123.95 2kr5 h ALA 77 Ca 0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 2kr5 h ALA 77 Cb 0.03 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.68 2kr5 h ALA 77 CO 0.00 0.28 -0.02 1.25 0.00 0.00 0.00 179.25 180.76 2kr5 h LEU 78 N 0.47 -0.06 -0.28 0.00 6.46 -1.33 -2.99 115.31 117.58 2kr5 h LEU 78 Ca 0.12 -0.52 0.05 0.00 -0.12 0.00 0.00 57.88 57.41 2kr5 h LEU 78 Cb 0.04 0.01 -0.08 0.00 -0.73 0.00 0.00 40.66 39.91 2kr5 h LEU 78 CO -0.02 0.52 -0.45 0.11 -0.62 0.00 0.00 178.44 177.98 2kr5 h LYS 79 N -0.66 -0.40 -0.71 1.25 1.79 -0.95 -1.97 116.57 114.91 2kr5 h LYS 79 Ca -0.01 0.03 -0.00 0.00 -2.18 0.00 0.00 60.65 58.49 2kr5 h LYS 79 Cb 0.58 0.09 -0.03 0.00 -1.58 0.00 0.00 32.23 31.28 2kr5 h LYS 79 CO 0.01 -0.27 0.44 0.22 -1.08 0.00 0.00 179.45 178.77 2kr5 h ASP 80 N -0.42 0.84 -0.67 0.86 3.58 -0.92 -1.91 116.42 117.78 2kr5 h ASP 80 Ca 0.10 -0.04 -0.03 0.00 0.42 0.00 0.00 57.03 57.48 2kr5 h ASP 80 Cb 0.61 -0.21 -0.03 0.00 1.72 0.00 0.00 39.33 41.42 2kr5 h ASP 80 CO -0.50 0.63 0.29 0.15 -2.88 0.00 0.00 179.24 176.94 2kr5 h PHE 81 N 0.97 1.02 0.15 0.28 3.57 -1.23 0.44 116.94 122.14 2kr5 h PHE 81 Ca 0.26 -0.06 -0.01 0.00 3.53 0.00 0.00 57.97 61.69 2kr5 h PHE 81 Cb -0.06 -0.31 0.00 0.00 2.79 0.00 0.00 35.95 38.37 2kr5 h PHE 81 CO 0.00 0.77 -0.07 0.52 -2.23 0.00 0.00 178.31 177.30 2kr5 h MET 82 N 1.00 -0.19 -0.01 1.11 2.86 -0.64 -3.18 114.93 115.88 2kr5 h MET 82 Ca 0.24 0.01 -0.20 0.00 -2.06 0.00 0.00 59.70 57.68 2kr5 h MET 82 Cb 0.16 0.04 0.02 0.00 0.06 0.00 0.00 31.60 31.88 2kr5 h MET 82 CO -0.02 -0.13 -0.79 -0.07 1.06 0.00 0.00 176.91 176.95 2kr5 h LEU 83 N -0.20 0.71 0.00 1.22 4.07 -1.48 0.81 115.31 120.44 2kr5 h LEU 83 Ca -0.02 -0.74 0.00 0.00 0.08 0.00 0.00 57.88 57.20 2kr5 h LEU 83 Cb 0.15 -0.22 0.00 0.00 1.08 0.00 0.00 40.66 41.68 2kr5 h LEU 83 CO 0.03 1.36 0.00 0.61 -1.08 0.00 0.00 178.44 179.36 2kr5 n GLY 84 N 1.06 3.73 1.65 0.83 0.00 0.14 -3.07 105.19 109.52 2kr5 n GLY 84 Ca -0.11 -1.12 -0.01 0.00 0.00 0.00 0.00 46.02 44.78 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 4.50 0.13 1.61 7.64 -1.24 -4.32 113.62 121.94 2kr5 n SER 85 Ca 0.00 -2.21 -0.07 0.00 1.01 0.00 0.00 58.87 57.60 2kr5 n SER 85 Cb 0.00 -0.99 -0.04 0.00 -1.01 0.00 0.00 64.21 62.18 2kr5 n SER 85 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2kr5 h GLY 86 N 3.43 -0.44 -5.56 0.23 0.00 -1.90 -3.46 103.07 95.36 2kr5 h GLY 86 Ca 0.02 0.16 0.03 0.00 0.00 0.00 0.00 47.33 47.55 2kr5 h GLY 86 CO 0.04 -0.16 -0.24 -0.35 0.00 0.00 0.00 176.54 175.83 2kr5 s ASP 87 N -5.09 -0.94 0.09 0.19 2.15 -1.26 -5.05 116.67 106.75 2kr5 s ASP 87 Ca -0.07 1.16 0.00 0.00 0.43 0.00 0.00 52.55 54.08 2kr5 s ASP 87 Cb 0.01 2.00 0.00 0.00 -0.30 0.00 0.00 42.92 44.63 2kr5 s ASP 87 CO 0.21 -0.24 0.00 0.00 -0.17 0.00 0.00 175.17 174.97 2kr5 n ALA 88 N 5.43 3.00 0.00 3.66 0.00 -1.26 -5.12 120.51 126.21 2kr5 n ALA 88 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.36 2kr5 n ALA 88 Cb 0.50 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.95 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91