#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 2.69 -0.02 0.00 -2.45 -1.26 -5.12 119.30 113.15 2kr5 s MET 2 Ca 0.00 -0.86 -0.01 0.00 -1.25 0.00 0.00 55.69 53.57 2kr5 s MET 2 Cb 0.00 -2.16 0.01 0.00 1.25 0.00 0.00 34.83 33.93 2kr5 s MET 2 CO 0.00 0.28 0.03 0.00 1.05 0.00 0.00 175.02 176.38 2kr5 s ALA 3 N 0.08 -0.03 0.15 4.11 0.00 -1.26 -5.15 121.76 119.67 2kr5 s ALA 3 Ca -0.10 0.17 -0.10 0.00 0.00 0.00 0.00 51.96 51.93 2kr5 s ALA 3 Cb -0.15 -0.12 -0.00 0.00 0.00 0.00 0.00 23.12 22.84 2kr5 s ALA 3 CO 0.06 -0.05 0.30 0.21 0.00 0.00 0.00 175.76 176.28 2kr5 s LYS 4 N 0.39 1.12 0.00 0.00 2.20 -1.26 -4.90 119.74 117.29 2kr5 s LYS 4 Ca -0.03 -1.09 0.00 0.00 -0.36 0.00 0.00 55.97 54.49 2kr5 s LYS 4 Cb -0.05 0.39 0.00 0.00 -1.51 0.00 0.00 37.83 36.66 2kr5 s LYS 4 CO -0.01 -0.41 0.00 0.41 -0.36 0.00 0.00 175.35 174.97 2kr5 n GLY 5 N -0.20 4.98 0.02 5.54 0.00 -1.25 -3.92 105.19 110.36 2kr5 n GLY 5 Ca -0.09 -1.99 -0.01 0.00 0.00 0.00 0.00 46.02 43.93 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 0.00 1.61 2.07 -1.49 -3.46 116.25 114.98 2kr5 h VAL 6 Ca 0.00 -0.41 0.00 0.00 0.82 0.00 0.00 66.70 67.11 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 1.83 0.21 3.59 2.17 0.00 0.95 -4.95 105.19 108.99 2kr5 n GLY 7 Ca -0.01 -0.75 -0.26 0.00 0.00 0.00 0.00 46.02 45.01 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 3.23 0.45 1.61 -7.23 -1.25 -4.93 120.40 112.29 2kr5 s VAL 8 Ca 0.00 -1.77 0.02 0.00 -1.81 0.00 0.00 61.98 58.43 2kr5 s VAL 8 Cb 0.00 -2.64 0.08 0.00 0.56 0.00 0.00 36.38 34.38 2kr5 s VAL 8 CO 0.00 -0.20 0.62 -0.24 -0.31 0.00 0.00 175.10 174.97 2kr5 n SER 9 N -0.26 1.11 0.27 4.85 2.88 -1.26 -4.86 113.62 116.35 2kr5 n SER 9 Ca -0.09 -1.87 0.12 0.00 -1.33 0.00 0.00 58.87 55.70 2kr5 n SER 9 Cb 0.57 -0.38 0.75 0.00 -0.75 0.00 0.00 64.21 64.40 2kr5 n SER 9 CO 0.00 0.00 0.00 -1.13 -1.23 0.00 0.00 175.04 172.68 2kr5 h ASN 10 N -0.22 0.00 0.26 -3.46 -0.73 -2.01 -0.87 115.58 108.55 2kr5 h ASN 10 Ca -0.21 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.97 2kr5 h ASN 10 Cb 0.83 0.00 -0.02 0.00 0.27 0.00 0.00 38.32 39.40 2kr5 h ASN 10 CO 0.25 0.08 -0.28 -0.08 -0.37 0.00 0.00 177.43 177.03 2kr5 h GLU 11 N 0.00 -0.56 0.00 6.67 4.57 -1.99 0.41 114.58 123.68 2kr5 h GLU 11 Ca -0.00 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.22 2kr5 h GLU 11 Cb 0.20 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.91 2kr5 h GLU 11 CO 0.01 -0.37 0.00 0.87 -1.18 0.00 0.00 179.01 178.34 2kr5 h LYS 12 N -0.58 0.00 -0.02 1.92 1.57 -1.77 -1.49 116.57 116.20 2kr5 h LYS 12 Ca -0.00 0.00 -0.15 0.00 -1.87 0.00 0.00 60.65 58.62 2kr5 h LYS 12 Cb 0.55 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.84 2kr5 h LYS 12 CO -0.08 0.00 -0.70 1.25 -0.57 0.00 0.00 179.45 179.35 2kr5 h LEU 13 N 0.00 0.11 -0.09 2.94 7.12 -0.71 -2.11 115.31 122.57 2kr5 h LEU 13 Ca 0.00 -0.07 -0.19 0.00 0.13 0.00 0.00 57.88 57.75 2kr5 h LEU 13 Cb 0.76 -0.03 -0.03 0.00 -0.53 0.00 0.00 40.66 40.83 2kr5 h LEU 13 CO 0.00 0.77 -0.90 -0.78 -0.13 0.00 0.00 178.44 177.40 2kr5 h ASP 14 N 0.06 0.00 1.40 1.25 3.58 0.58 -3.12 116.42 120.17 2kr5 h ASP 14 Ca -0.01 0.00 -0.12 0.00 0.42 0.00 0.00 57.03 57.32 2kr5 h ASP 14 Cb 1.24 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.28 2kr5 h ASP 14 CO 0.10 0.90 -0.56 0.00 -2.88 0.00 0.00 179.24 176.80 2kr5 h ALA 15 N 1.10 0.65 0.07 -0.78 0.00 -1.27 -3.22 119.26 115.81 2kr5 h ALA 15 Ca -0.01 -0.51 -0.19 0.00 0.00 0.00 0.00 54.91 54.21 2kr5 h ALA 15 Cb 1.65 -0.09 0.02 0.00 0.00 0.00 0.00 17.79 19.37 2kr5 h ALA 15 CO 0.12 0.70 -0.77 -0.24 0.00 0.00 0.00 179.25 179.05 2kr5 h VAL 16 N 0.00 1.44 0.00 0.00 3.04 -1.42 -3.22 116.25 116.10 2kr5 h VAL 16 Ca -0.01 -2.30 -0.03 0.00 -1.01 0.00 0.00 66.70 63.35 2kr5 h VAL 16 Cb 1.41 2.84 -0.00 0.00 -2.01 0.00 0.00 31.29 33.52 2kr5 h VAL 16 CO 0.07 0.67 -0.15 0.24 -1.01 0.00 0.00 177.57 177.39 2kr5 h MET 17 N -0.15 0.00 -0.03 4.17 2.07 -1.60 0.12 114.93 119.51 2kr5 h MET 17 Ca -0.12 0.00 -0.18 0.00 -2.07 0.00 0.00 59.70 57.33 2kr5 h MET 17 Cb 1.52 0.00 -0.01 0.00 -1.87 0.00 0.00 31.60 31.24 2kr5 h MET 17 CO 0.15 0.15 -0.78 0.07 1.07 0.00 0.00 176.91 177.57 2kr5 h ARG 18 N 0.00 0.28 0.01 1.72 0.11 -1.64 -1.69 114.38 113.17 2kr5 h ARG 18 Ca -0.00 -0.25 -0.25 0.00 0.10 0.00 0.00 59.98 59.57 2kr5 h ARG 18 Cb 0.28 0.06 0.01 0.00 1.11 0.00 0.00 29.97 31.44 2kr5 h ARG 18 CO 0.02 0.93 -1.03 0.28 0.10 0.00 0.00 179.97 180.27 2kr5 h VAL 19 N 0.18 1.33 -0.70 0.08 2.07 -1.23 -2.85 116.25 115.12 2kr5 h VAL 19 Ca -0.04 -2.35 -0.02 0.00 0.82 0.00 0.00 66.70 65.12 2kr5 h VAL 19 Cb 1.37 2.43 -0.03 0.00 -1.52 0.00 0.00 31.29 33.53 2kr5 h VAL 19 CO 0.13 0.72 0.37 0.58 0.02 0.00 0.00 177.57 179.38 2kr5 h VAL 20 N 0.32 1.22 -0.24 2.57 2.07 -0.81 -2.56 116.25 118.83 2kr5 h VAL 20 Ca -0.12 -0.58 -0.17 0.00 0.82 0.00 0.00 66.70 66.66 2kr5 h VAL 20 Cb 1.68 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 31.76 2kr5 h VAL 20 CO 0.19 0.25 -0.50 0.28 0.02 0.00 0.00 177.57 177.81 2kr5 h SER 21 N 0.97 0.85 -0.44 0.57 0.02 -1.28 0.25 113.55 114.50 2kr5 h SER 21 Ca 0.25 -0.55 0.04 0.00 -0.84 0.00 0.00 61.79 60.69 2kr5 h SER 21 Cb 0.07 -0.25 -0.04 0.00 0.14 0.00 0.00 62.40 62.32 2kr5 h SER 21 CO -0.04 1.24 0.20 -0.08 -1.14 0.00 0.00 176.83 177.01 2kr5 h GLU 22 N 0.50 0.38 0.02 3.45 4.81 -1.48 0.39 114.58 122.65 2kr5 h GLU 22 Ca 0.01 -0.02 -0.21 0.00 -0.13 0.00 0.00 59.36 59.00 2kr5 h GLU 22 Cb 1.11 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.38 2kr5 h GLU 22 CO 0.11 0.25 -0.98 0.93 -0.73 0.00 0.00 179.01 178.59 2kr5 h GLU 23 N 0.40 0.09 0.07 1.92 4.39 -1.21 -3.28 114.58 116.96 2kr5 h GLU 23 Ca 0.20 -0.13 -0.25 0.00 0.34 0.00 0.00 59.36 59.51 2kr5 h GLU 23 Cb 0.14 0.04 0.01 0.00 -0.10 0.00 0.00 28.75 28.84 2kr5 h GLU 23 CO -0.16 0.99 -1.11 0.77 -1.16 0.00 0.00 179.01 178.34 2kr5 h SER 24 N 0.04 0.52 0.00 1.42 0.02 -0.30 -3.48 113.55 111.76 2kr5 h SER 24 Ca -0.04 -0.48 0.00 0.00 -0.84 0.00 0.00 61.79 60.43 2kr5 h SER 24 Cb 1.69 -0.16 0.00 0.00 0.14 0.00 0.00 62.40 64.06 2kr5 h SER 24 CO 0.14 1.32 0.00 0.61 -1.14 0.00 0.00 176.83 177.76 2kr5 n GLY 25 N 1.24 0.70 3.94 -3.77 0.00 0.13 -4.99 105.19 102.44 2kr5 n GLY 25 Ca -0.08 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 45.70 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 4.78 0.17 -0.61 1.01 -0.89 -5.00 121.20 118.65 2kr5 s ILE 26 Ca 0.00 -0.36 -0.19 0.00 0.00 0.00 0.00 60.65 60.10 2kr5 s ILE 26 Cb 0.00 -3.76 -0.08 0.00 0.01 0.00 0.00 42.46 38.63 2kr5 s ILE 26 CO 0.00 -0.55 0.66 0.00 0.00 0.00 0.00 174.94 175.05 2kr5 s ALA 27 N -2.46 3.49 0.54 9.38 0.00 -1.26 -4.39 121.76 127.06 2kr5 s ALA 27 Ca 0.43 0.10 0.24 0.00 0.00 0.00 0.00 51.96 52.73 2kr5 s ALA 27 Cb -0.10 -2.74 1.41 0.00 0.00 0.00 0.00 23.12 21.70 2kr5 s ALA 27 CO 0.38 0.36 2.05 1.25 0.00 0.00 0.00 175.76 179.80 2kr5 h LEU 28 N 3.79 0.00 -0.83 0.00 5.85 -1.94 -0.08 115.31 122.10 2kr5 h LEU 28 Ca -0.48 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2kr5 h LEU 28 Cb 1.20 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.23 2kr5 h LEU 28 CO 0.65 0.00 0.00 -0.33 -0.34 0.00 0.00 178.44 178.42 2kr5 h GLU 29 N 0.00 0.00 -0.09 1.25 4.39 -2.00 -2.57 114.58 115.56 2kr5 h GLU 29 Ca 0.17 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.87 2kr5 h GLU 29 Cb 0.70 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.35 2kr5 h GLU 29 CO -0.00 0.00 0.00 0.39 -1.16 0.00 0.00 179.01 178.24 2kr5 n GLU 30 N -2.33 1.07 -2.49 2.33 1.02 -0.05 -4.92 120.64 115.27 2kr5 n GLU 30 Ca 0.02 -1.27 -0.41 0.00 -0.02 0.00 0.00 57.16 55.48 2kr5 n GLU 30 Cb 0.22 -1.15 -0.03 0.00 -0.02 0.00 0.00 31.44 30.46 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 -0.74 3.20 0.32 -4.62 2.96 -0.97 -4.97 118.68 113.86 2kr5 s LEU 31 Ca 0.11 -0.44 0.10 0.00 -0.22 0.00 0.00 54.13 53.68 2kr5 s LEU 31 Cb 0.07 -2.56 -0.06 0.00 0.50 0.00 0.00 46.19 44.14 2kr5 s LEU 31 CO 0.09 -1.89 -0.13 0.42 -1.32 0.00 0.00 176.35 173.53 2kr5 s THR 32 N 6.11 2.32 -1.70 3.68 -4.23 -1.26 -5.01 115.64 115.54 2kr5 s THR 32 Ca 0.40 -2.27 0.17 0.00 -1.18 0.00 0.00 61.69 58.80 2kr5 s THR 32 Cb -0.08 -2.53 0.39 0.00 1.34 0.00 0.00 72.50 71.62 2kr5 s THR 32 CO 0.13 -0.27 1.46 -0.90 -0.54 0.00 0.00 174.62 174.51 2kr5 n ASP 33 N -0.73 0.00 0.23 3.99 5.75 -1.26 -2.40 116.55 122.13 2kr5 n ASP 33 Ca -0.05 -0.23 0.12 0.00 -0.01 0.00 0.00 54.79 54.61 2kr5 n ASP 33 Cb 0.62 -0.15 0.50 0.00 -1.03 0.00 0.00 41.12 41.06 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 -4.31 -1.12 5.19 -1.96 -3.39 116.42 110.82 2kr5 h ASP 34 Ca 0.00 0.00 -0.51 0.00 -0.62 0.00 0.00 57.03 55.90 2kr5 h ASP 34 Cb 0.08 0.00 0.08 0.00 0.18 0.00 0.00 39.33 39.67 2kr5 h ASP 34 CO 0.00 0.17 0.38 -0.55 -3.12 0.00 0.00 179.24 176.12 2kr5 s SER 35 N -6.08 5.69 -0.14 6.45 0.15 -1.01 -4.96 113.70 113.80 2kr5 s SER 35 Ca 0.01 1.61 -0.00 0.00 0.70 0.00 0.00 55.95 58.27 2kr5 s SER 35 Cb 0.10 -2.50 0.03 0.00 -1.71 0.00 0.00 66.02 61.94 2kr5 s SER 35 CO 0.62 -1.24 -0.10 0.21 1.20 0.00 0.00 173.24 173.93 2kr5 s ASN 36 N -3.66 2.49 0.18 5.45 3.04 -1.26 -2.68 114.94 118.51 2kr5 s ASN 36 Ca 0.58 -0.43 -0.15 0.00 0.04 0.00 0.00 52.86 52.90 2kr5 s ASN 36 Cb -0.13 -1.00 0.15 0.00 -1.54 0.00 0.00 41.25 38.72 2kr5 s ASN 36 CO 0.50 -0.10 1.66 -0.26 -3.04 0.00 0.00 177.10 175.87 2kr5 h PHE 37 N 8.11 -0.19 -0.16 0.43 0.04 -1.41 0.07 116.94 123.83 2kr5 h PHE 37 Ca -0.33 0.04 -0.08 0.00 2.80 0.00 0.00 57.97 60.40 2kr5 h PHE 37 Cb 1.13 0.16 -0.01 0.00 2.20 0.00 0.00 35.95 39.43 2kr5 h PHE 37 CO 0.47 -0.18 -0.26 0.00 -0.60 0.00 0.00 178.31 177.74 2kr5 h ALA 38 N 1.47 1.26 0.00 2.45 0.00 -1.84 -0.52 119.26 122.07 2kr5 h ALA 38 Ca 0.23 -0.32 -0.10 0.00 0.00 0.00 0.00 54.91 54.73 2kr5 h ALA 38 Cb 0.36 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 18.04 2kr5 h ALA 38 CO -0.47 0.49 -0.47 0.22 0.00 0.00 0.00 179.25 179.02 2kr5 h ASP 39 N 0.26 0.00 1.57 0.00 3.58 -1.52 -2.64 116.42 117.67 2kr5 h ASP 39 Ca 0.04 0.00 -0.08 0.00 0.42 0.00 0.00 57.03 57.41 2kr5 h ASP 39 Cb 0.61 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.65 2kr5 h ASP 39 CO 0.04 0.47 -0.40 0.24 -2.88 0.00 0.00 179.24 176.71 2kr5 h MET 40 N 0.00 0.00 0.00 0.28 2.86 -0.60 -3.48 114.93 113.99 2kr5 h MET 40 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2kr5 h MET 40 Cb 1.04 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.70 2kr5 h MET 40 CO 0.06 0.40 0.00 0.41 1.06 0.00 0.00 176.91 178.85 2kr5 n GLY 41 N 1.17 1.72 3.59 8.32 0.00 -0.87 -5.04 105.19 114.07 2kr5 n GLY 41 Ca 0.02 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.62 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 3.28 0.89 -0.61 -1.09 -0.26 -4.96 121.20 116.46 2kr5 s ILE 42 Ca 0.00 0.27 -0.12 0.00 -2.23 0.00 0.00 60.65 58.57 2kr5 s ILE 42 Cb 0.00 -3.43 0.16 0.00 -1.58 0.00 0.00 42.46 37.61 2kr5 s ILE 42 CO 0.00 -0.30 1.23 -0.62 -1.23 0.00 0.00 174.94 174.02 2kr5 s ASP 43 N 7.49 3.60 0.23 3.58 -1.08 -1.26 -4.70 116.67 124.53 2kr5 s ASP 43 Ca 0.86 0.24 -0.07 0.00 -0.52 0.00 0.00 52.55 53.06 2kr5 s ASP 43 Cb -0.24 -0.43 0.22 0.00 -1.46 0.00 0.00 42.92 41.01 2kr5 s ASP 43 CO 0.32 -2.42 1.88 -1.28 0.52 0.00 0.00 175.17 174.19 2kr5 h SER 44 N -1.32 1.12 0.37 -0.34 0.87 -1.96 -0.58 113.55 111.71 2kr5 h SER 44 Ca -0.43 -0.07 -0.00 0.00 -1.23 0.00 0.00 61.79 60.05 2kr5 h SER 44 Cb 1.26 -0.28 -0.02 0.00 -0.44 0.00 0.00 62.40 62.91 2kr5 h SER 44 CO 0.43 0.86 -0.36 0.25 -0.53 0.00 0.00 176.83 177.49 2kr5 h LEU 45 N 1.27 -0.96 -0.59 2.23 7.12 -2.00 -1.30 115.31 121.09 2kr5 h LEU 45 Ca 0.33 0.08 0.01 0.00 0.13 0.00 0.00 57.88 58.43 2kr5 h LEU 45 Cb -0.04 0.32 -0.03 0.00 -0.53 0.00 0.00 40.66 40.38 2kr5 h LEU 45 CO -0.06 -0.50 0.39 0.28 -0.13 0.00 0.00 178.44 178.41 2kr5 h SER 46 N -0.75 0.66 -0.95 1.25 0.02 -1.87 -1.54 113.55 110.38 2kr5 h SER 46 Ca -0.03 -0.01 0.04 0.00 -0.84 0.00 0.00 61.79 60.95 2kr5 h SER 46 Cb 0.67 -0.16 -0.05 0.00 0.14 0.00 0.00 62.40 62.99 2kr5 h SER 46 CO -0.05 0.48 0.62 0.28 -1.14 0.00 0.00 176.83 177.01 2kr5 h SER 47 N 0.78 1.03 0.00 3.07 0.02 -0.90 0.46 113.55 118.01 2kr5 h SER 47 Ca 0.22 -0.01 -0.19 0.00 -0.84 0.00 0.00 61.79 60.97 2kr5 h SER 47 Cb -0.07 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 62.23 2kr5 h SER 47 CO -0.06 0.70 -0.68 -0.03 -1.14 0.00 0.00 176.83 175.63 2kr5 h MET 48 N 1.19 0.63 0.34 3.45 -1.53 -0.77 -2.86 114.93 115.38 2kr5 h MET 48 Ca 0.38 -0.47 -0.02 0.00 -3.44 0.00 0.00 59.70 56.15 2kr5 h MET 48 Cb 0.01 0.08 0.00 0.00 -0.55 0.00 0.00 31.60 31.15 2kr5 h MET 48 CO -0.12 1.09 -0.16 0.28 0.14 0.00 0.00 176.91 178.14 2kr5 h VAL 49 N 0.45 0.69 -0.38 -5.77 2.07 -0.50 -1.58 116.25 111.22 2kr5 h VAL 49 Ca -0.02 -0.26 0.08 0.00 0.82 0.00 0.00 66.70 67.32 2kr5 h VAL 49 Cb 1.27 0.83 -0.09 0.00 -1.52 0.00 0.00 31.29 31.78 2kr5 h VAL 49 CO 0.13 0.05 -0.22 0.40 0.02 0.00 0.00 177.57 177.95 2kr5 h ILE 50 N -0.59 0.38 -0.66 4.57 2.04 -0.96 0.50 117.51 122.79 2kr5 h ILE 50 Ca -0.05 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.80 2kr5 h ILE 50 Cb 0.43 0.38 -0.03 0.00 -0.74 0.00 0.00 36.82 36.86 2kr5 h ILE 50 CO 0.08 0.00 0.37 1.23 0.00 0.00 0.00 178.15 179.82 2kr5 h GLY 51 N -0.16 0.96 0.96 5.37 0.00 -1.46 -1.92 103.07 106.81 2kr5 h GLY 51 Ca 0.19 -0.41 -0.03 0.00 0.00 0.00 0.00 47.33 47.07 2kr5 h GLY 51 CO -0.48 0.40 0.16 0.23 0.00 0.00 0.00 176.54 176.85 2kr5 h SER 52 N 0.91 0.64 0.38 0.19 0.87 -0.12 -2.85 113.55 113.57 2kr5 h SER 52 Ca 0.23 -0.19 -0.04 0.00 -1.23 0.00 0.00 61.79 60.56 2kr5 h SER 52 Cb 0.01 -0.17 -0.01 0.00 -0.44 0.00 0.00 62.40 61.79 2kr5 h SER 52 CO -0.04 0.66 -0.21 0.03 -0.53 0.00 0.00 176.83 176.74 2kr5 h ARG 53 N 0.59 0.00 -0.95 2.24 3.08 -0.32 -0.95 114.38 118.07 2kr5 h ARG 53 Ca 0.15 0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.26 2kr5 h ARG 53 Cb 0.23 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.22 2kr5 h ARG 53 CO -0.01 0.21 0.61 0.74 -1.07 0.00 0.00 179.97 180.45 2kr5 h PHE 54 N 0.00 1.13 0.00 3.04 0.04 -1.12 0.13 116.94 120.15 2kr5 h PHE 54 Ca -0.00 0.03 -0.15 0.00 2.80 0.00 0.00 57.97 60.65 2kr5 h PHE 54 Cb 0.45 -0.37 -0.02 0.00 2.20 0.00 0.00 35.95 38.21 2kr5 h PHE 54 CO 0.00 0.58 -0.73 0.00 -0.60 0.00 0.00 178.31 177.56 2kr5 h ARG 55 N 1.11 0.00 0.01 1.51 3.08 -1.20 0.10 114.38 118.99 2kr5 h ARG 55 Ca 0.41 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.46 2kr5 h ARG 55 Cb 0.16 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.21 2kr5 h ARG 55 CO -0.17 0.73 -0.00 0.93 -1.07 0.00 0.00 179.97 180.38 2kr5 h GLU 56 N 0.00 -0.01 0.10 0.04 5.08 -0.82 -3.18 114.58 115.80 2kr5 h GLU 56 Ca -0.01 0.00 -0.33 0.00 -1.00 0.00 0.00 59.36 58.02 2kr5 h GLU 56 Cb 1.49 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.72 2kr5 h GLU 56 CO 0.09 0.32 -1.78 0.22 -1.00 0.00 0.00 179.01 176.86 2kr5 h ASP 57 N -1.00 0.33 0.02 1.42 3.58 -0.92 -3.39 116.42 116.46 2kr5 h ASP 57 Ca -0.00 -0.62 -0.19 0.00 0.42 0.00 0.00 57.03 56.65 2kr5 h ASP 57 Cb 0.33 -0.11 -0.04 0.00 1.72 0.00 0.00 39.33 41.24 2kr5 h ASP 57 CO 0.00 1.54 -2.18 0.18 -2.88 0.00 0.00 179.24 175.90 2kr5 n LEU 58 N -3.38 0.02 -1.44 2.28 4.32 -0.85 -5.00 117.00 112.94 2kr5 n LEU 58 Ca -0.23 0.01 -0.07 0.00 -0.02 0.00 0.00 56.01 55.70 2kr5 n LEU 58 Cb 1.05 0.25 0.02 0.00 -1.62 0.00 0.00 43.42 43.12 2kr5 n LEU 58 CO 0.46 0.25 0.07 0.61 -1.22 0.00 0.00 177.39 177.56 2kr5 n GLY 59 N 1.51 0.48 3.75 -0.72 0.00 0.25 -4.97 105.19 105.49 2kr5 n GLY 59 Ca -0.18 -0.39 -0.40 0.00 0.00 0.00 0.00 46.02 45.04 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 -2.88 4.52 -0.94 0.99 1.43 -0.61 -4.94 118.68 116.25 2kr5 s LEU 60 Ca 0.14 1.59 -0.16 0.00 -1.03 0.00 0.00 54.13 54.67 2kr5 s LEU 60 Cb -0.06 -3.32 0.17 0.00 0.03 0.00 0.00 46.19 43.01 2kr5 s LEU 60 CO 0.21 0.08 1.05 -1.81 0.23 0.00 0.00 176.35 176.11 2kr5 s ASP 61 N -0.48 6.76 0.00 2.29 1.01 -1.26 -4.32 116.67 120.67 2kr5 s ASP 61 Ca 0.39 -2.44 -0.06 0.00 0.71 0.00 0.00 52.55 51.15 2kr5 s ASP 61 Cb -0.22 -2.33 -0.02 0.00 1.01 0.00 0.00 42.92 41.36 2kr5 s ASP 61 CO 0.25 -0.83 -0.11 0.18 0.21 0.00 0.00 175.17 174.87 2kr5 n LEU 62 N 5.42 1.26 0.00 1.23 7.99 -1.26 -4.96 117.00 126.68 2kr5 n LEU 62 Ca 0.22 0.19 0.00 0.00 -0.01 0.00 0.00 56.01 56.41 2kr5 n LEU 62 Cb 0.47 -0.45 0.00 0.00 -0.11 0.00 0.00 43.42 43.33 2kr5 n LEU 62 CO 0.46 -0.58 0.00 0.61 -1.51 0.00 0.00 177.39 176.37 2kr5 n GLY 63 N 2.78 2.86 0.41 -0.72 0.00 -1.26 -4.83 105.19 104.42 2kr5 n GLY 63 Ca -0.04 -1.88 0.03 0.00 0.00 0.00 0.00 46.02 44.13 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 -1.68 1.51 -0.03 1.61 -0.04 -1.26 -3.38 135.00 131.73 2kr5 n PRO 64 Ca 0.00 -0.76 0.01 0.00 -0.04 0.00 0.00 63.50 62.72 2kr5 n PRO 64 Cb 0.00 -1.19 0.03 0.00 -0.04 0.00 0.00 33.50 32.30 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 0.11 2.96 -3.34 0.54 1.02 -1.26 -4.97 120.64 115.71 2kr5 n GLU 65 Ca 0.07 -1.60 -0.41 0.00 -0.02 0.00 0.00 57.16 55.20 2kr5 n GLU 65 Cb 0.19 -1.05 -0.09 0.00 -0.02 0.00 0.00 31.44 30.47 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 -1.00 3.21 -0.06 -0.32 5.36 -1.22 -5.04 117.98 118.92 2kr5 s PHE 66 Ca 0.04 0.15 -0.01 0.00 -0.96 0.00 0.00 56.93 56.16 2kr5 s PHE 66 Cb 0.02 -2.74 0.03 0.00 -0.34 0.00 0.00 43.02 39.99 2kr5 s PHE 66 CO 0.03 -0.43 0.01 -1.12 -1.46 0.00 0.00 175.22 172.25 2kr5 s SER 67 N 1.72 1.23 0.24 6.13 0.01 -1.26 -4.74 113.70 117.03 2kr5 s SER 67 Ca 0.15 -0.04 -0.05 0.00 1.31 0.00 0.00 55.95 57.32 2kr5 s SER 67 Cb -0.16 -0.34 0.34 0.00 0.21 0.00 0.00 66.02 66.08 2kr5 s SER 67 CO 0.12 -0.18 1.85 -0.07 0.41 0.00 0.00 173.24 175.36 2kr5 h LEU 68 N 8.08 0.81 -0.98 2.44 3.38 -1.90 -1.77 115.31 125.37 2kr5 h LEU 68 Ca -0.23 0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.76 2kr5 h LEU 68 Cb 1.13 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 41.73 2kr5 h LEU 68 CO 0.29 0.51 0.15 0.33 0.09 0.00 0.00 178.44 179.82 2kr5 n PHE 69 N -4.64 0.50 -0.01 1.13 7.35 -1.26 -0.47 117.46 120.06 2kr5 n PHE 69 Ca 0.13 0.26 -0.01 0.00 -0.76 0.00 0.00 57.45 57.06 2kr5 n PHE 69 Cb 0.19 -0.81 -0.01 0.00 0.35 0.00 0.00 39.48 39.20 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 -2.04 0.11 -0.06 -2.13 5.41 -0.87 -4.81 119.36 114.97 2kr5 n ILE 70 Ca -0.01 -0.04 0.08 0.00 1.00 0.00 0.00 62.75 63.78 2kr5 n ILE 70 Cb 0.18 -0.64 0.20 0.00 -0.71 0.00 0.00 39.64 38.67 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 -2.59 3.18 -3.75 4.38 2.03 -0.72 -4.92 116.55 114.16 2kr5 n ASP 71 Ca -0.03 -1.93 -0.12 0.00 0.52 0.00 0.00 54.79 53.22 2kr5 n ASP 71 Cb 0.54 -0.27 -0.11 0.00 -0.72 0.00 0.00 41.12 40.55 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr5 n THR 73 N 3.36 0.00 -1.54 0.00 -2.24 -1.26 -4.43 114.28 108.16 2kr5 n THR 73 Ca -0.17 0.06 -0.08 0.00 -2.27 0.00 0.00 64.05 61.59 2kr5 n THR 73 Cb 0.57 -0.84 0.05 0.00 -2.10 0.00 0.00 70.33 68.01 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 -1.67 0.00 0.11 4.28 -2.24 -1.26 -1.19 114.28 112.32 2kr5 n THR 74 Ca 0.00 -0.33 -0.24 0.00 -2.27 0.00 0.00 64.05 61.22 2kr5 n THR 74 Cb 0.00 -1.70 -0.15 0.00 -2.10 0.00 0.00 70.33 66.37 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 -1.02 1.24 0.00 2.28 2.07 -1.70 -3.18 116.25 115.93 2kr5 h VAL 75 Ca -0.12 -2.62 -0.04 0.00 0.82 0.00 0.00 66.70 64.74 2kr5 h VAL 75 Cb 0.34 3.00 -0.01 0.00 -1.52 0.00 0.00 31.29 33.11 2kr5 h VAL 75 CO 0.09 0.80 -0.17 -0.09 0.02 0.00 0.00 177.57 178.22 2kr5 h ARG 76 N 0.04 0.00 -0.50 1.57 1.12 -1.86 -1.89 114.38 112.85 2kr5 h ARG 76 Ca -0.26 0.00 0.03 0.00 -1.11 0.00 0.00 59.98 58.64 2kr5 h ARG 76 Cb 2.06 0.00 -0.03 0.00 -0.01 0.00 0.00 29.97 32.00 2kr5 h ARG 76 CO 0.23 0.17 0.33 0.00 -3.11 0.00 0.00 179.97 177.59 2kr5 h ALA 77 N 1.83 1.76 -0.06 2.80 0.00 -1.92 0.15 119.26 123.82 2kr5 h ALA 77 Ca -0.00 -0.03 -0.04 0.00 0.00 0.00 0.00 54.91 54.85 2kr5 h ALA 77 Cb 0.48 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.11 2kr5 h ALA 77 CO 0.02 0.19 -0.11 1.25 0.00 0.00 0.00 179.25 180.61 2kr5 h LEU 78 N 0.57 0.19 -0.29 0.00 6.46 -1.44 -2.85 115.31 117.95 2kr5 h LEU 78 Ca 0.20 -0.55 0.06 0.00 -0.12 0.00 0.00 57.88 57.46 2kr5 h LEU 78 Cb 0.09 -0.06 -0.06 0.00 -0.73 0.00 0.00 40.66 39.91 2kr5 h LEU 78 CO -0.05 0.71 -0.08 0.11 -0.62 0.00 0.00 178.44 178.51 2kr5 h LYS 79 N -0.32 -0.01 -0.53 1.25 1.79 -1.18 -1.21 116.57 116.37 2kr5 h LYS 79 Ca 0.00 0.00 0.02 0.00 -2.18 0.00 0.00 60.65 58.49 2kr5 h LYS 79 Cb 0.68 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 31.30 2kr5 h LYS 79 CO 0.02 -0.01 0.33 0.22 -1.08 0.00 0.00 179.45 178.94 2kr5 h ASP 80 N -0.01 0.54 0.16 0.86 1.82 -0.82 -2.47 116.42 116.51 2kr5 h ASP 80 Ca 0.14 -0.00 -0.04 0.00 -0.39 0.00 0.00 57.03 56.74 2kr5 h ASP 80 Cb 0.22 -0.12 -0.01 0.00 0.68 0.00 0.00 39.33 40.11 2kr5 h ASP 80 CO -0.31 0.39 -0.17 0.15 -1.61 0.00 0.00 179.24 177.69 2kr5 h PHE 81 N 0.66 0.01 -0.70 0.28 3.57 -1.08 0.10 116.94 119.78 2kr5 h PHE 81 Ca 0.21 -0.00 -0.01 0.00 3.53 0.00 0.00 57.97 61.70 2kr5 h PHE 81 Cb -0.01 -0.00 -0.03 0.00 2.79 0.00 0.00 35.95 38.69 2kr5 h PHE 81 CO -0.06 0.17 0.42 0.52 -2.23 0.00 0.00 178.31 177.13 2kr5 h MET 82 N 0.01 0.95 0.13 1.11 2.86 -0.76 -3.13 114.93 116.10 2kr5 h MET 82 Ca 0.00 -0.09 -0.21 0.00 -2.06 0.00 0.00 59.70 57.34 2kr5 h MET 82 Cb 0.30 -0.20 0.01 0.00 0.06 0.00 0.00 31.60 31.78 2kr5 h MET 82 CO 0.02 0.68 -0.97 -0.07 1.06 0.00 0.00 176.91 177.64 2kr5 h LEU 83 N 0.95 0.43 -7.55 1.22 4.07 -1.39 0.27 115.31 113.32 2kr5 h LEU 83 Ca 0.25 -0.92 -0.13 0.00 0.08 0.00 0.00 57.88 57.16 2kr5 h LEU 83 Cb -0.02 -0.14 -0.21 0.00 1.08 0.00 0.00 40.66 41.38 2kr5 h LEU 83 CO -0.05 1.45 -0.33 -0.83 -1.08 0.00 0.00 178.44 177.61 2kr5 s GLY 84 N -4.57 -0.12 0.00 0.83 0.00 0.29 -2.56 107.32 101.17 2kr5 s GLY 84 Ca -0.16 0.30 -0.03 0.00 0.00 0.00 0.00 44.72 44.83 2kr5 s GLY 84 CO 0.81 0.11 2.72 -1.26 0.00 0.00 0.00 173.10 175.47 2kr5 n SER 85 N 1.50 4.97 0.00 1.64 2.88 -1.25 -3.30 113.62 120.05 2kr5 n SER 85 Ca -0.21 -2.38 0.00 0.00 -1.33 0.00 0.00 58.87 54.96 2kr5 n SER 85 Cb 0.56 -1.21 0.00 0.00 -0.75 0.00 0.00 64.21 62.81 2kr5 n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kr5 n GLY 86 N 2.06 1.03 3.04 0.46 0.00 -1.26 -4.91 105.19 105.62 2kr5 n GLY 86 Ca 0.22 -0.37 -0.43 0.00 0.00 0.00 0.00 46.02 45.44 2kr5 n GLY 86 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kr5 n ASP 87 N 0.74 4.57 -3.67 1.61 2.03 -1.26 -4.83 116.55 115.74 2kr5 n ASP 87 Ca 0.00 -2.94 -0.09 0.00 0.52 0.00 0.00 54.79 52.28 2kr5 n ASP 87 Cb 0.08 -1.62 -0.10 0.00 -0.72 0.00 0.00 41.12 38.75 2kr5 n ASP 87 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr5 s ALA 88 N 2.52 -1.13 0.00 -1.67 0.00 -1.26 -4.88 121.76 115.34 2kr5 s ALA 88 Ca 0.46 1.53 0.00 0.00 0.00 0.00 0.00 51.96 53.95 2kr5 s ALA 88 Cb 0.09 -1.18 0.00 0.00 0.00 0.00 0.00 23.12 22.02 2kr5 s ALA 88 CO -0.02 -0.57 0.00 0.41 0.00 0.00 0.00 175.76 175.58