#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 -1.60 -3.73 0.00 0.00 -1.26 -5.07 117.12 105.46 2kr5 n MET 2 Ca 0.00 1.62 -0.12 0.00 -0.00 0.00 0.00 57.70 59.20 2kr5 n MET 2 Cb 0.00 -4.92 -0.11 0.00 0.00 0.00 0.00 33.22 28.18 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 -2.58 -0.85 -0.36 -5.12 0.00 -1.26 -5.12 121.76 106.48 2kr5 s ALA 3 Ca 0.12 1.17 0.00 0.00 0.00 0.00 0.00 51.96 53.25 2kr5 s ALA 3 Cb -0.03 -0.70 0.14 0.00 0.00 0.00 0.00 23.12 22.52 2kr5 s ALA 3 CO 0.62 -0.21 0.21 0.21 0.00 0.00 0.00 175.76 176.59 2kr5 s LYS 4 N 0.86 0.60 -0.07 0.00 2.47 -1.26 -5.10 119.74 117.25 2kr5 s LYS 4 Ca -0.06 -1.35 -0.01 0.00 -1.56 0.00 0.00 55.97 52.99 2kr5 s LYS 4 Cb -0.06 -1.40 0.03 0.00 -1.46 0.00 0.00 37.83 34.94 2kr5 s LYS 4 CO -0.06 -1.19 0.01 0.20 0.16 0.00 0.00 175.35 174.47 2kr5 s GLY 5 N 1.05 0.43 0.00 5.54 0.00 -1.26 -4.97 107.32 108.11 2kr5 s GLY 5 Ca 0.17 -0.07 0.00 0.00 0.00 0.00 0.00 44.72 44.82 2kr5 s GLY 5 CO -0.01 1.19 0.03 -0.62 0.00 0.00 0.00 173.10 173.69 2kr5 n VAL 6 N 5.17 0.00 -0.77 1.40 0.31 -1.26 -5.07 118.33 118.11 2kr5 n VAL 6 Ca -0.06 0.06 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2kr5 n VAL 6 Cb 0.50 -0.13 0.00 0.00 -0.91 0.00 0.00 33.84 33.30 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 2.37 -1.46 3.70 2.92 0.00 -0.30 -5.02 105.19 107.39 2kr5 n GLY 7 Ca 0.00 -0.56 -0.25 0.00 0.00 0.00 0.00 46.02 45.21 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 3.87 0.75 1.61 -7.23 -1.22 -4.96 120.40 113.21 2kr5 s VAL 8 Ca 0.00 -1.52 -0.12 0.00 -1.81 0.00 0.00 61.98 58.53 2kr5 s VAL 8 Cb 0.00 -3.01 0.04 0.00 0.56 0.00 0.00 36.38 33.96 2kr5 s VAL 8 CO 0.00 -0.23 1.11 -0.44 -0.31 0.00 0.00 175.10 175.23 2kr5 s SER 9 N -3.34 5.07 0.46 4.85 0.01 -1.26 -4.87 113.70 114.61 2kr5 s SER 9 Ca 0.30 1.10 0.12 0.00 1.31 0.00 0.00 55.95 58.78 2kr5 s SER 9 Cb -0.08 -1.83 1.03 0.00 0.21 0.00 0.00 66.02 65.35 2kr5 s SER 9 CO 0.21 -1.58 2.06 -1.13 0.41 0.00 0.00 173.24 173.20 2kr5 h ASN 10 N -0.82 0.16 -0.49 2.44 -0.00 -2.00 0.07 115.58 114.94 2kr5 h ASN 10 Ca -0.46 -0.01 0.04 0.00 -0.00 0.00 0.00 56.30 55.88 2kr5 h ASN 10 Cb 1.27 -0.04 -0.04 0.00 -0.00 0.00 0.00 38.32 39.50 2kr5 h ASN 10 CO 0.63 0.19 0.24 -0.08 -0.00 0.00 0.00 177.43 178.41 2kr5 h GLU 11 N 0.18 0.46 0.00 6.67 4.81 -1.99 -1.64 114.58 123.07 2kr5 h GLU 11 Ca 0.05 -0.03 -0.03 0.00 -0.13 0.00 0.00 59.36 59.22 2kr5 h GLU 11 Cb 0.10 -0.10 -0.00 0.00 0.63 0.00 0.00 28.75 29.38 2kr5 h GLU 11 CO -0.00 0.31 -0.12 0.87 -0.73 0.00 0.00 179.01 179.34 2kr5 h LYS 12 N 0.48 0.00 0.00 1.92 1.57 -1.38 -0.57 116.57 118.58 2kr5 h LYS 12 Ca 0.22 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.91 2kr5 h LYS 12 Cb 0.14 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.43 2kr5 h LYS 12 CO -0.16 0.12 -0.40 1.25 -0.57 0.00 0.00 179.45 179.69 2kr5 h LEU 13 N 0.00 0.00 0.00 2.94 5.85 -0.55 -2.39 115.31 121.16 2kr5 h LEU 13 Ca -0.00 0.00 -0.12 0.00 0.84 0.00 0.00 57.88 58.60 2kr5 h LEU 13 Cb 0.74 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.75 2kr5 h LEU 13 CO 0.02 0.40 -0.67 -0.78 -0.34 0.00 0.00 178.44 177.07 2kr5 h ASP 14 N 0.00 0.00 0.61 1.25 3.58 -0.22 -3.28 116.42 118.36 2kr5 h ASP 14 Ca -0.00 0.00 -0.28 0.00 0.42 0.00 0.00 57.03 57.17 2kr5 h ASP 14 Cb 0.97 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 42.00 2kr5 h ASP 14 CO 0.05 0.56 -1.44 0.00 -2.88 0.00 0.00 179.24 175.53 2kr5 h ALA 15 N 1.44 0.43 -0.30 -0.78 0.00 -1.27 -3.35 119.26 115.43 2kr5 h ALA 15 Ca -0.03 -1.15 -0.06 0.00 0.00 0.00 0.00 54.91 53.67 2kr5 h ALA 15 Cb 1.45 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 19.45 2kr5 h ALA 15 CO 0.07 1.29 -0.06 -0.24 0.00 0.00 0.00 179.25 180.31 2kr5 h VAL 16 N 0.03 1.28 0.00 0.00 3.04 -1.52 -3.11 116.25 115.97 2kr5 h VAL 16 Ca -0.19 -1.09 -0.00 0.00 -1.01 0.00 0.00 66.70 64.40 2kr5 h VAL 16 Cb 1.95 1.38 -0.00 0.00 -2.01 0.00 0.00 31.29 32.60 2kr5 h VAL 16 CO 0.13 0.35 -0.02 0.24 -1.01 0.00 0.00 177.57 177.26 2kr5 h MET 17 N 0.34 0.00 0.07 4.17 2.07 -1.69 0.31 114.93 120.21 2kr5 h MET 17 Ca 0.08 0.00 -0.25 0.00 -2.07 0.00 0.00 59.70 57.46 2kr5 h MET 17 Cb 0.54 0.00 -0.01 0.00 -1.87 0.00 0.00 31.60 30.26 2kr5 h MET 17 CO 0.03 0.02 -1.13 0.07 1.07 0.00 0.00 176.91 176.96 2kr5 h ARG 18 N 0.00 0.16 -0.38 1.72 0.11 -1.68 -0.49 114.38 113.83 2kr5 h ARG 18 Ca -0.00 -0.27 -0.13 0.00 0.10 0.00 0.00 59.98 59.69 2kr5 h ARG 18 Cb 0.03 0.10 -0.01 0.00 1.11 0.00 0.00 29.97 31.20 2kr5 h ARG 18 CO 0.00 1.12 -0.27 0.28 0.10 0.00 0.00 179.97 181.20 2kr5 h VAL 19 N 0.05 1.28 -0.64 0.08 2.07 -1.08 -0.97 116.25 117.03 2kr5 h VAL 19 Ca -0.08 -1.41 -0.07 0.00 0.82 0.00 0.00 66.70 65.96 2kr5 h VAL 19 Cb 1.87 1.28 -0.03 0.00 -1.52 0.00 0.00 31.29 32.89 2kr5 h VAL 19 CO 0.17 0.47 0.11 0.58 0.02 0.00 0.00 177.57 178.92 2kr5 h VAL 20 N 0.68 1.26 0.00 2.57 2.07 -1.01 -2.64 116.25 119.17 2kr5 h VAL 20 Ca 0.08 -1.00 -0.07 0.00 0.82 0.00 0.00 66.70 66.53 2kr5 h VAL 20 Cb 0.80 0.64 -0.01 0.00 -1.52 0.00 0.00 31.29 31.20 2kr5 h VAL 20 CO 0.07 0.37 -0.34 -1.28 0.02 0.00 0.00 177.57 176.41 2kr5 h SER 21 N 0.98 0.00 0.69 0.57 0.87 -0.42 -1.11 113.55 115.12 2kr5 h SER 21 Ca 0.20 0.00 -0.26 0.00 -1.23 0.00 0.00 61.79 60.50 2kr5 h SER 21 Cb 0.41 0.00 -0.04 0.00 -0.44 0.00 0.00 62.40 62.33 2kr5 h SER 21 CO 0.01 0.34 -1.43 -0.33 -0.53 0.00 0.00 176.83 174.89 2kr5 h GLU 22 N 0.00 0.01 0.10 2.24 5.08 -1.01 -2.56 114.58 118.45 2kr5 h GLU 22 Ca -0.00 -0.02 -0.19 0.00 -1.00 0.00 0.00 59.36 58.15 2kr5 h GLU 22 Cb 0.72 0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.98 2kr5 h GLU 22 CO 0.04 0.72 -0.92 0.93 -1.00 0.00 0.00 179.01 178.79 2kr5 h GLU 23 N 0.00 0.22 -0.11 2.33 4.39 -1.36 -3.38 114.58 116.66 2kr5 h GLU 23 Ca -0.18 -0.37 -0.09 0.00 0.34 0.00 0.00 59.36 59.06 2kr5 h GLU 23 Cb 1.92 0.14 0.00 0.00 -0.10 0.00 0.00 28.75 30.71 2kr5 h GLU 23 CO 0.10 1.18 -0.30 0.66 -1.16 0.00 0.00 179.01 179.49 2kr5 h SER 24 N -0.49 0.45 0.00 1.42 4.64 -1.34 -3.48 113.55 114.75 2kr5 h SER 24 Ca -0.19 -0.59 0.00 0.00 -0.47 0.00 0.00 61.79 60.54 2kr5 h SER 24 Cb 1.56 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.52 2kr5 h SER 24 CO 0.07 0.96 0.00 0.61 -0.87 0.00 0.00 176.83 177.60 2kr5 n GLY 25 N 0.53 0.73 3.44 -0.77 0.00 -0.96 -5.02 105.19 103.13 2kr5 n GLY 25 Ca -0.07 0.00 -0.44 0.00 0.00 0.00 0.00 46.02 45.51 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 4.83 0.33 -0.61 1.01 -1.23 -5.03 121.20 118.51 2kr5 s ILE 26 Ca 0.00 -0.49 -0.24 0.00 0.00 0.00 0.00 60.65 59.92 2kr5 s ILE 26 Cb 0.00 -4.33 -0.15 0.00 0.01 0.00 0.00 42.46 37.98 2kr5 s ILE 26 CO 0.00 -0.86 0.41 0.00 0.00 0.00 0.00 174.94 174.49 2kr5 n ALA 27 N 6.28 -2.41 -0.11 9.38 0.00 -1.26 -4.44 120.51 127.95 2kr5 n ALA 27 Ca -0.06 0.25 0.17 0.00 0.00 0.00 0.00 53.44 53.80 2kr5 n ALA 27 Cb 0.45 -1.63 0.57 0.00 0.00 0.00 0.00 19.45 18.84 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 0.78 0.26 -0.02 0.00 5.85 -1.89 0.31 115.31 120.61 2kr5 h LEU 28 Ca -0.35 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.39 2kr5 h LEU 28 Cb 1.43 -0.04 0.00 0.00 0.37 0.00 0.00 40.66 42.42 2kr5 h LEU 28 CO 0.52 0.14 0.00 -0.62 -0.34 0.00 0.00 178.44 178.14 2kr5 n GLU 29 N -4.44 0.03 0.00 1.25 1.02 -1.26 -2.51 120.64 114.72 2kr5 n GLU 29 Ca 0.13 0.07 0.06 0.00 -0.02 0.00 0.00 57.16 57.40 2kr5 n GLU 29 Cb 0.56 -1.53 -0.02 0.00 -0.02 0.00 0.00 31.44 30.42 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 -1.58 2.40 -2.39 3.49 -0.58 0.97 -4.91 120.64 118.04 2kr5 n GLU 30 Ca 0.06 -0.44 -0.40 0.00 -0.42 0.00 0.00 57.16 55.97 2kr5 n GLU 30 Cb 0.31 -1.11 -0.03 0.00 -0.57 0.00 0.00 31.44 30.05 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 -2.03 3.22 0.31 -4.62 2.96 -0.48 -4.94 118.68 113.11 2kr5 s LEU 31 Ca 0.08 -0.34 0.09 0.00 -0.22 0.00 0.00 54.13 53.75 2kr5 s LEU 31 Cb 0.09 -2.55 -0.06 0.00 0.50 0.00 0.00 46.19 44.17 2kr5 s LEU 31 CO 0.36 -1.99 -0.11 0.42 -1.32 0.00 0.00 176.35 173.71 2kr5 s THR 32 N 6.75 2.10 -1.62 3.68 -4.23 -1.26 -5.01 115.64 116.04 2kr5 s THR 32 Ca 0.46 -2.22 0.14 0.00 -1.18 0.00 0.00 61.69 58.89 2kr5 s THR 32 Cb -0.08 -2.49 0.30 0.00 1.34 0.00 0.00 72.50 71.56 2kr5 s THR 32 CO 0.14 -0.29 1.33 -0.90 -0.54 0.00 0.00 174.62 174.36 2kr5 n ASP 33 N -0.68 0.00 0.23 3.99 5.68 -1.26 -1.81 116.55 122.70 2kr5 n ASP 33 Ca -0.05 -0.09 0.11 0.00 -0.50 0.00 0.00 54.79 54.25 2kr5 n ASP 33 Cb 0.63 -0.19 0.51 0.00 -1.14 0.00 0.00 41.12 40.92 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.44 -1.33 0.00 0.00 177.20 176.31 2kr5 h ASP 34 N 0.00 0.00 -4.07 -1.12 5.19 -1.95 -3.40 116.42 111.07 2kr5 h ASP 34 Ca 0.00 0.00 -0.47 0.00 -0.62 0.00 0.00 57.03 55.94 2kr5 h ASP 34 Cb 0.08 0.00 0.02 0.00 0.18 0.00 0.00 39.33 39.61 2kr5 h ASP 34 CO 0.00 0.19 0.38 -0.44 -3.12 0.00 0.00 179.24 176.25 2kr5 s SER 35 N -6.12 6.44 -0.12 6.45 0.01 -0.75 -5.00 113.70 114.61 2kr5 s SER 35 Ca 0.00 1.90 0.01 0.00 1.31 0.00 0.00 55.95 59.17 2kr5 s SER 35 Cb 0.10 -2.56 0.02 0.00 0.21 0.00 0.00 66.02 63.79 2kr5 s SER 35 CO 0.62 -0.71 -0.13 0.21 0.41 0.00 0.00 173.24 173.64 2kr5 s ASN 36 N -1.98 2.44 0.18 2.44 3.84 -1.26 -2.97 114.94 117.63 2kr5 s ASN 36 Ca 0.66 -0.42 -0.13 0.00 0.21 0.00 0.00 52.86 53.18 2kr5 s ASN 36 Cb -0.16 -1.05 0.16 0.00 -0.55 0.00 0.00 41.25 39.65 2kr5 s ASN 36 CO 0.19 -0.04 1.75 -0.26 -2.79 0.00 0.00 177.10 175.94 2kr5 h PHE 37 N 7.83 0.28 0.00 0.43 0.04 -0.98 0.84 116.94 125.38 2kr5 h PHE 37 Ca -0.34 0.02 -0.13 0.00 2.80 0.00 0.00 57.97 60.32 2kr5 h PHE 37 Cb 1.15 -0.06 -0.02 0.00 2.20 0.00 0.00 35.95 39.22 2kr5 h PHE 37 CO 0.48 0.09 -0.64 0.00 -0.60 0.00 0.00 178.31 177.64 2kr5 h ALA 38 N 1.32 0.91 -0.17 2.45 0.00 -1.83 0.04 119.26 121.99 2kr5 h ALA 38 Ca 0.23 -0.58 -0.16 0.00 0.00 0.00 0.00 54.91 54.40 2kr5 h ALA 38 Cb 0.24 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 2kr5 h ALA 38 CO -0.24 0.80 -0.55 0.22 0.00 0.00 0.00 179.25 179.48 2kr5 h ASP 39 N 0.00 0.55 1.20 0.00 3.58 -1.68 -3.08 116.42 117.00 2kr5 h ASP 39 Ca -0.01 -0.29 -0.07 0.00 0.42 0.00 0.00 57.03 57.08 2kr5 h ASP 39 Cb 1.16 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 42.04 2kr5 h ASP 39 CO 0.08 0.99 -0.35 -0.03 -2.88 0.00 0.00 179.24 177.05 2kr5 h MET 40 N 0.38 0.00 0.00 0.28 4.05 -0.66 -3.47 114.93 115.52 2kr5 h MET 40 Ca 0.01 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.43 2kr5 h MET 40 Cb 1.08 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.88 2kr5 h MET 40 CO 0.10 0.35 0.00 0.41 0.23 0.00 0.00 176.91 178.00 2kr5 n GLY 41 N 0.66 1.90 3.59 1.39 0.00 -0.93 -5.06 105.19 106.73 2kr5 n GLY 41 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 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 3.79 0.83 -0.61 -1.09 -0.04 -5.01 121.20 117.07 2kr5 s ILE 42 Ca 0.00 0.75 -0.13 0.00 -2.23 0.00 0.00 60.65 59.05 2kr5 s ILE 42 Cb 0.00 -4.20 0.10 0.00 -1.58 0.00 0.00 42.46 36.78 2kr5 s ILE 42 CO 0.00 -0.86 1.20 -1.81 -1.23 0.00 0.00 174.94 172.24 2kr5 s ASP 43 N 4.56 4.29 0.36 3.58 1.01 -1.26 -4.65 116.67 124.55 2kr5 s ASP 43 Ca 0.61 0.73 0.08 0.00 0.71 0.00 0.00 52.55 54.67 2kr5 s ASP 43 Cb -0.14 -1.17 0.79 0.00 1.01 0.00 0.00 42.92 43.42 2kr5 s ASP 43 CO 0.30 -2.04 1.90 0.77 0.21 0.00 0.00 175.17 176.31 2kr5 h SER 44 N -1.15 0.66 0.18 0.27 4.64 -1.95 -1.65 113.55 114.54 2kr5 h SER 44 Ca -0.46 0.03 0.01 0.00 -0.47 0.00 0.00 61.79 60.90 2kr5 h SER 44 Cb 1.32 -0.11 -0.04 0.00 -0.31 0.00 0.00 62.40 63.26 2kr5 h SER 44 CO 0.62 0.37 -0.49 0.25 -0.87 0.00 0.00 176.83 176.72 2kr5 h LEU 45 N 0.72 -1.44 -0.39 5.97 7.12 -1.99 -0.47 115.31 124.83 2kr5 h LEU 45 Ca 0.40 0.15 -0.07 0.00 0.13 0.00 0.00 57.88 58.49 2kr5 h LEU 45 Cb 0.56 0.53 -0.01 0.00 -0.53 0.00 0.00 40.66 41.20 2kr5 h LEU 45 CO -0.17 -0.55 -0.04 -1.28 -0.13 0.00 0.00 178.44 176.27 2kr5 h SER 46 N -0.76 0.71 0.02 1.25 0.87 -1.82 -1.49 113.55 112.32 2kr5 h SER 46 Ca -0.00 -0.33 -0.00 0.00 -1.23 0.00 0.00 61.79 60.22 2kr5 h SER 46 Cb 0.75 -0.19 -0.00 0.00 -0.44 0.00 0.00 62.40 62.52 2kr5 h SER 46 CO -0.24 0.88 -0.02 0.77 -0.53 0.00 0.00 176.83 177.69 2kr5 h SER 47 N 0.54 0.00 -0.00 6.23 4.64 -1.14 0.12 113.55 123.94 2kr5 h SER 47 Ca 0.11 0.00 -0.10 0.00 -0.47 0.00 0.00 61.79 61.32 2kr5 h SER 47 Cb 0.53 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.63 2kr5 h SER 47 CO 0.03 0.02 -0.40 -0.03 -0.87 0.00 0.00 176.83 175.57 2kr5 h MET 48 N 0.00 0.28 -0.47 4.77 -1.53 -0.79 -3.08 114.93 114.10 2kr5 h MET 48 Ca -0.00 -0.29 0.01 0.00 -3.44 0.00 0.00 59.70 55.98 2kr5 h MET 48 Cb 0.03 0.08 -0.03 0.00 -0.55 0.00 0.00 31.60 31.14 2kr5 h MET 48 CO 0.00 1.00 0.30 0.28 0.14 0.00 0.00 176.91 178.63 2kr5 h VAL 49 N -0.33 1.09 -0.25 -5.77 2.07 -0.19 -0.08 116.25 112.80 2kr5 h VAL 49 Ca -0.05 -0.21 0.06 0.00 0.82 0.00 0.00 66.70 67.32 2kr5 h VAL 49 Cb 1.14 0.43 -0.07 0.00 -1.52 0.00 0.00 31.29 31.27 2kr5 h VAL 49 CO 0.08 0.11 -0.22 0.40 0.02 0.00 0.00 177.57 177.96 2kr5 h ILE 50 N 0.61 0.42 -0.80 4.57 2.04 -0.92 0.11 117.51 123.54 2kr5 h ILE 50 Ca 0.18 0.00 0.06 0.00 1.00 0.00 0.00 64.86 66.10 2kr5 h ILE 50 Cb -0.04 0.42 -0.05 0.00 -0.74 0.00 0.00 36.82 36.41 2kr5 h ILE 50 CO -0.06 0.00 0.52 1.23 0.00 0.00 0.00 178.15 179.84 2kr5 h GLY 51 N -0.22 1.10 0.85 5.37 0.00 -1.25 -1.36 103.07 107.55 2kr5 h GLY 51 Ca 0.14 -0.35 -0.04 0.00 0.00 0.00 0.00 47.33 47.08 2kr5 h GLY 51 CO -0.38 0.26 -0.01 1.76 0.00 0.00 0.00 176.54 178.17 2kr5 h SER 52 N 0.87 0.43 0.04 0.19 0.02 -0.25 -2.93 113.55 111.93 2kr5 h SER 52 Ca 0.34 -0.32 -0.00 0.00 -0.84 0.00 0.00 61.79 60.97 2kr5 h SER 52 Cb 0.22 -0.12 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 2kr5 h SER 52 CO -0.12 0.65 -0.02 0.03 -1.14 0.00 0.00 176.83 176.23 2kr5 h ARG 53 N 0.21 0.00 -0.91 3.45 3.08 -0.11 0.21 114.38 120.30 2kr5 h ARG 53 Ca 0.07 0.00 0.05 0.00 0.07 0.00 0.00 59.98 60.17 2kr5 h ARG 53 Cb 0.43 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.43 2kr5 h ARG 53 CO 0.01 0.02 0.58 0.74 -1.07 0.00 0.00 179.97 180.26 2kr5 h PHE 54 N 0.00 1.09 0.04 3.04 0.04 -1.09 0.23 116.94 120.30 2kr5 h PHE 54 Ca -0.00 0.03 -0.26 0.00 2.80 0.00 0.00 57.97 60.53 2kr5 h PHE 54 Cb 0.05 -0.36 -0.03 0.00 2.20 0.00 0.00 35.95 37.81 2kr5 h PHE 54 CO 0.00 0.60 -1.36 0.00 -0.60 0.00 0.00 178.31 176.94 2kr5 h ARG 55 N 1.10 0.09 0.07 1.51 3.08 -0.70 0.34 114.38 119.87 2kr5 h ARG 55 Ca 0.38 -0.16 -0.15 0.00 0.07 0.00 0.00 59.98 60.12 2kr5 h ARG 55 Cb 0.08 0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.19 2kr5 h ARG 55 CO -0.14 0.92 -0.74 0.93 -1.07 0.00 0.00 179.97 179.86 2kr5 h GLU 56 N 0.03 0.14 0.10 0.04 4.39 -0.84 -3.02 114.58 115.41 2kr5 h GLU 56 Ca -0.16 -0.24 -0.33 0.00 0.34 0.00 0.00 59.36 58.97 2kr5 h GLU 56 Cb 1.92 0.09 -0.02 0.00 -0.10 0.00 0.00 28.75 30.64 2kr5 h GLU 56 CO 0.13 1.11 -1.81 -0.25 -1.16 0.00 0.00 179.01 177.03 2kr5 n ASP 57 N -4.29 2.06 -0.08 1.42 9.92 0.80 -4.55 116.55 121.84 2kr5 n ASP 57 Ca -0.18 0.27 -0.12 0.00 -0.53 0.00 0.00 54.79 54.23 2kr5 n ASP 57 Cb 0.70 -0.90 -0.15 0.00 -0.64 0.00 0.00 41.12 40.14 2kr5 n ASP 57 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 2kr5 n LEU 58 N -3.73 1.01 -0.09 0.64 4.32 -1.04 -5.01 117.00 113.11 2kr5 n LEU 58 Ca -0.32 0.10 0.00 0.00 -0.02 0.00 0.00 56.01 55.77 2kr5 n LEU 58 Cb 0.96 0.01 0.00 0.00 -1.62 0.00 0.00 43.42 42.76 2kr5 n LEU 58 CO 0.37 0.58 0.00 0.61 -1.22 0.00 0.00 177.39 177.73 2kr5 n GLY 59 N 1.82 1.11 3.60 -0.72 0.00 0.96 -4.97 105.19 106.99 2kr5 n GLY 59 Ca -0.31 -0.41 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 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 -0.17 4.09 -1.09 0.99 1.43 0.19 -4.91 118.68 119.22 2kr5 s LEU 60 Ca 0.00 0.55 -0.03 0.00 -1.03 0.00 0.00 54.13 53.62 2kr5 s LEU 60 Cb 0.00 -3.09 0.22 0.00 0.03 0.00 0.00 46.19 43.35 2kr5 s LEU 60 CO 0.00 -0.69 2.15 0.47 0.23 0.00 0.00 176.35 178.52 2kr5 n ASP 61 N 6.36 7.59 0.08 2.29 8.00 -1.26 -3.91 116.55 135.70 2kr5 n ASP 61 Ca 0.04 -3.44 -0.05 0.00 0.71 0.00 0.00 54.79 52.05 2kr5 n ASP 61 Cb 0.48 -1.25 -0.03 0.00 -0.02 0.00 0.00 41.12 40.30 2kr5 n ASP 61 CO 0.00 0.00 0.00 0.17 -0.39 0.00 0.00 177.20 176.98 2kr5 h LEU 62 N 4.65 0.00 0.00 0.64 8.10 -1.96 -3.50 115.31 123.25 2kr5 h LEU 62 Ca 0.60 0.00 0.00 0.00 0.11 0.00 0.00 57.88 58.59 2kr5 h LEU 62 Cb 0.32 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.54 2kr5 h LEU 62 CO 1.30 0.87 0.00 0.61 -4.11 0.00 0.00 178.44 177.11 2kr5 n GLY 63 N 1.04 2.91 0.04 0.17 0.00 -1.26 -4.86 105.19 103.23 2kr5 n GLY 63 Ca -0.00 -1.93 0.12 0.00 0.00 0.00 0.00 46.02 44.20 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 -1.51 0.20 0.14 1.61 -0.04 -1.26 -4.18 135.00 129.95 2kr5 n PRO 64 Ca 0.00 0.05 0.12 0.00 -0.04 0.00 0.00 63.50 63.63 2kr5 n PRO 64 Cb 0.00 -1.62 0.23 0.00 -0.04 0.00 0.00 33.50 32.07 2kr5 n PRO 64 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 2kr5 h GLU 65 N 0.00 0.00 -6.24 0.54 4.39 -2.04 -3.44 114.58 107.79 2kr5 h GLU 65 Ca 0.00 0.00 -0.58 0.00 0.34 0.00 0.00 59.36 59.12 2kr5 h GLU 65 Cb 0.66 0.00 -0.08 0.00 -0.10 0.00 0.00 28.75 29.23 2kr5 h GLU 65 CO 0.00 0.00 0.72 0.12 -1.16 0.00 0.00 179.01 178.69 2kr5 s PHE 66 N -3.19 3.06 -0.09 4.33 5.36 -1.26 -5.01 117.98 121.18 2kr5 s PHE 66 Ca 0.07 0.88 0.01 0.00 -0.96 0.00 0.00 56.93 56.93 2kr5 s PHE 66 Cb 0.10 -3.78 0.02 0.00 -0.34 0.00 0.00 43.02 39.01 2kr5 s PHE 66 CO 0.67 -0.88 -0.10 -1.12 -1.46 0.00 0.00 175.22 172.33 2kr5 s SER 67 N 1.90 1.98 0.26 6.13 0.01 -1.26 -4.87 113.70 117.85 2kr5 s SER 67 Ca 0.42 -0.31 -0.04 0.00 1.31 0.00 0.00 55.95 57.33 2kr5 s SER 67 Cb -0.11 -0.84 0.34 0.00 0.21 0.00 0.00 66.02 65.61 2kr5 s SER 67 CO 0.20 -0.04 1.90 -0.07 0.41 0.00 0.00 173.24 175.65 2kr5 h LEU 68 N 7.53 1.10 0.00 2.44 3.38 -1.88 -1.57 115.31 126.31 2kr5 h LEU 68 Ca -0.31 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.65 2kr5 h LEU 68 Cb 1.16 -0.25 0.00 0.00 0.09 0.00 0.00 40.66 41.66 2kr5 h LEU 68 CO 0.45 0.75 0.00 0.33 0.09 0.00 0.00 178.44 180.06 2kr5 n PHE 69 N -4.44 0.00 0.00 1.13 7.35 -1.26 -0.46 117.46 119.77 2kr5 n PHE 69 Ca 0.14 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.83 2kr5 n PHE 69 Cb 0.10 -0.40 0.00 0.00 0.35 0.00 0.00 39.48 39.53 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 -1.40 0.00 0.51 -2.13 5.41 -0.73 -4.84 119.36 116.17 2kr5 n ILE 70 Ca 0.00 0.00 0.06 0.00 1.00 0.00 0.00 62.75 63.81 2kr5 n ILE 70 Cb 0.01 -0.51 0.03 0.00 -0.71 0.00 0.00 39.64 38.47 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 -2.48 1.73 -3.48 4.38 2.03 -0.67 -4.86 116.55 113.20 2kr5 n ASP 71 Ca 0.00 -1.37 -0.25 0.00 0.52 0.00 0.00 54.79 53.69 2kr5 n ASP 71 Cb 0.49 0.19 -0.13 0.00 -0.72 0.00 0.00 41.12 40.95 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 6.07 0.89 -5.01 0.00 1.35 -1.89 -3.40 112.91 110.92 2kr5 h THR 73 Ca -0.13 -2.73 -0.42 0.00 -0.55 0.00 0.00 66.41 62.58 2kr5 h THR 73 Cb 1.02 2.45 -0.06 0.00 -1.73 0.00 0.00 68.15 69.83 2kr5 h THR 73 CO 0.37 0.52 -0.25 0.35 -0.25 0.00 0.00 175.52 176.26 2kr5 n THR 74 N -3.07 0.00 0.06 6.82 -2.24 -1.26 -0.36 114.28 114.22 2kr5 n THR 74 Ca -0.16 -1.54 -0.21 0.00 -2.27 0.00 0.00 64.05 59.87 2kr5 n THR 74 Cb 1.05 0.05 -0.15 0.00 -2.10 0.00 0.00 70.33 69.18 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 0.87 1.33 0.00 2.28 2.07 -1.75 -3.28 116.25 117.78 2kr5 h VAL 75 Ca -0.26 -2.54 -0.04 0.00 0.82 0.00 0.00 66.70 64.68 2kr5 h VAL 75 Cb 0.86 3.05 -0.01 0.00 -1.52 0.00 0.00 31.29 33.67 2kr5 h VAL 75 CO 0.42 0.74 -0.21 -0.09 0.02 0.00 0.00 177.57 178.44 2kr5 h ARG 76 N -0.24 0.00 -0.61 1.57 2.43 -1.88 -1.35 114.38 114.30 2kr5 h ARG 76 Ca -0.21 0.00 0.16 0.00 -0.81 0.00 0.00 59.98 59.11 2kr5 h ARG 76 Cb 1.79 0.00 -0.03 0.00 -0.42 0.00 0.00 29.97 31.31 2kr5 h ARG 76 CO 0.16 0.21 0.42 0.00 -1.51 0.00 0.00 179.97 179.25 2kr5 h ALA 77 N 1.79 2.40 -0.00 2.80 0.00 -1.95 0.55 119.26 124.85 2kr5 h ALA 77 Ca -0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 54.91 54.84 2kr5 h ALA 77 Cb 0.41 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.22 2kr5 h ALA 77 CO 0.03 -0.57 -0.22 1.25 0.00 0.00 0.00 179.25 179.74 2kr5 h LEU 78 N 0.12 0.20 -0.65 0.00 6.46 -1.37 -3.19 115.31 116.87 2kr5 h LEU 78 Ca 0.29 -0.77 0.13 0.00 -0.12 0.00 0.00 57.88 57.41 2kr5 h LEU 78 Cb 0.98 -0.06 -0.12 0.00 -0.73 0.00 0.00 40.66 40.73 2kr5 h LEU 78 CO -0.04 0.94 -0.16 0.11 -0.62 0.00 0.00 178.44 178.67 2kr5 h LYS 79 N -0.53 -0.00 0.11 1.25 1.79 -0.95 -2.15 116.57 116.08 2kr5 h LYS 79 Ca -0.03 0.00 0.02 0.00 -2.18 0.00 0.00 60.65 58.46 2kr5 h LYS 79 Cb 0.97 0.00 -0.04 0.00 -1.58 0.00 0.00 32.23 31.58 2kr5 h LYS 79 CO 0.04 -0.00 -0.31 -0.44 -1.08 0.00 0.00 179.45 177.66 2kr5 h ASP 80 N -0.00 -0.89 -0.86 0.86 3.32 -1.04 -2.97 116.42 114.84 2kr5 h ASP 80 Ca 0.31 0.10 0.09 0.00 0.02 0.00 0.00 57.03 57.56 2kr5 h ASP 80 Cb 0.48 0.34 -0.06 0.00 0.22 0.00 0.00 39.33 40.31 2kr5 h ASP 80 CO -0.67 -0.40 0.56 0.15 -1.72 0.00 0.00 179.24 177.16 2kr5 h PHE 81 N -0.52 0.91 -0.23 4.55 3.57 -1.38 -0.85 116.94 122.98 2kr5 h PHE 81 Ca 0.03 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.56 2kr5 h PHE 81 Cb 0.56 -0.29 -0.01 0.00 2.79 0.00 0.00 35.95 38.99 2kr5 h PHE 81 CO -0.28 0.43 0.15 0.52 -2.23 0.00 0.00 178.31 176.90 2kr5 h MET 82 N 0.85 0.31 0.00 1.11 0.00 -1.32 -2.74 114.93 113.14 2kr5 h MET 82 Ca 0.39 -0.02 -0.18 0.00 0.00 0.00 0.00 59.70 59.89 2kr5 h MET 82 Cb 0.39 -0.07 -0.03 0.00 0.00 0.00 0.00 31.60 31.89 2kr5 h MET 82 CO -0.16 0.21 -0.99 -0.07 0.00 0.00 0.00 176.91 175.91 2kr5 h LEU 83 N 0.31 0.00 0.00 1.22 4.07 -1.55 -0.78 115.31 118.59 2kr5 h LEU 83 Ca 0.08 0.00 0.00 0.00 0.08 0.00 0.00 57.88 58.04 2kr5 h LEU 83 Cb -0.03 0.00 0.00 0.00 1.08 0.00 0.00 40.66 41.71 2kr5 h LEU 83 CO -0.02 0.76 0.00 0.61 -1.08 0.00 0.00 178.44 178.71 2kr5 n GLY 84 N 1.34 0.27 1.96 0.83 0.00 -0.35 -3.69 105.19 105.55 2kr5 n GLY 84 Ca -0.03 -1.89 -0.20 0.00 0.00 0.00 0.00 46.02 43.90 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 5.17 0.00 1.61 7.64 -1.26 -4.54 113.62 122.24 2kr5 n SER 85 Ca 0.00 -3.24 0.00 0.00 1.01 0.00 0.00 58.87 56.64 2kr5 n SER 85 Cb 0.00 -0.87 0.00 0.00 -1.01 0.00 0.00 64.21 62.33 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 -0.44 0.41 3.57 0.23 0.00 -1.26 -4.98 105.19 102.72 2kr5 n GLY 86 Ca 0.43 -0.99 -0.40 0.00 0.00 0.00 0.00 46.02 45.06 2kr5 n GLY 86 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kr5 s ASP 87 N -2.97 5.63 0.00 1.61 1.11 -1.26 -4.27 116.67 116.52 2kr5 s ASP 87 Ca 0.00 0.52 0.00 0.00 0.18 0.00 0.00 52.55 53.25 2kr5 s ASP 87 Cb 0.00 -2.53 0.00 0.00 1.07 0.00 0.00 42.92 41.46 2kr5 s ASP 87 CO 0.00 -2.06 0.00 0.00 1.18 0.00 0.00 175.17 174.29 2kr5 n ALA 88 N 11.40 0.00 -0.54 5.23 0.00 -1.26 -4.93 120.51 130.41 2kr5 n ALA 88 Ca 0.19 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.63 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